# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_MoNPBu3
_database_code_depnum_ccdc_archive 'CCDC 2255256'
loop_
_audit_author_name
_audit_author_address
'Qian LIAO'
;Dalian University of Technology
China
;
_audit_update_record             
;
2023-04-11 deposited with the CCDC.	2023-05-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30H60IMoN3P3, I'
_chemical_formula_sum            'C30 H60 I2 Mo N3 P3'
_chemical_formula_weight         905.46

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'
P P 0.1023 0.0942 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.2557(8)
_cell_length_b                   20.5955(16)
_cell_length_c                   17.0359(13)
_cell_angle_alpha                90
_cell_angle_beta                 101.483(3)
_cell_angle_gamma                90
_cell_volume                     3870.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9944
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      25.05

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_F_000             1816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.686
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.053
_exptl_absorpt_coefficient_mu    2.081
_shelx_estimated_absorpt_T_min   0.329
_shelx_estimated_absorpt_T_max   0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3799
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28227
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.094
_diffrn_reflns_theta_max         25.082
_diffrn_reflns_theta_full        25.082
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6841
_reflns_number_gt                5950
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0535P)²+1.4694P] 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_number_reflns         6841
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1097
_refine_ls_wR_factor_gt          0.1049
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.39468(3) 0.40965(2) 0.80687(2) 0.01496(11) Uani 1 1 d . . . . .
P1 P 0.24118(9) 0.44355(5) 0.69204(7) 0.0166(2) Uani 1 1 d . . . . .
P3 P 0.63777(10) 0.49446(6) 0.77633(7) 0.0193(3) Uani 1 1 d . . . . .
P2 P 0.46365(10) 0.31716(6) 0.89577(7) 0.0193(3) Uani 1 1 d . . . . .
C1 C 0.3779(4) 0.3295(2) 0.7276(3) 0.0184(9) Uani 1 1 d . . . . .
C2 C 0.4252(4) 0.2667(2) 0.7520(3) 0.0198(9) Uani 1 1 d . . . . .
C4 C 0.3781(4) 0.2275(2) 0.6171(3) 0.0256(10) Uani 1 1 d . . . . .
H4 H 0.3789 0.1934 0.5798 0.031 Uiso 1 1 calc R U . . .
C6 C 0.3280(4) 0.3365(2) 0.6449(3) 0.0193(9) Uani 1 1 d . . . . .
C5 C 0.3282(4) 0.2875(2) 0.5890(3) 0.0214(10) Uani 1 1 d . . . . .
H5 H 0.2957 0.2943 0.5337 0.026 Uiso 1 1 calc R U . . .
C3 C 0.4260(4) 0.2163(2) 0.6967(3) 0.0246(10) Uani 1 1 d . . . . .
H3 H 0.4591 0.1751 0.7139 0.030 Uiso 1 1 calc R U . . .
I1 I 0.25321(3) 0.45405(2) 0.90924(2) 0.02784(11) Uani 1 1 d . . . . .
I2 I 0.15534(2) 0.38775(2) 0.39680(2) 0.02218(11) Uani 1 1 d . . . . .
N1 N 0.2752(3) 0.39658(18) 0.6188(2) 0.0202(8) Uani 1 1 d . . . . .
H1 H 0.2611 0.4086 0.5683 0.024 Uiso 1 1 calc R U . . .
N2 N 0.4702(3) 0.25561(18) 0.8320(2) 0.0245(9) Uani 1 1 d . . . . .
H2 H 0.5012 0.2177 0.8491 0.029 Uiso 1 1 calc R U . . .
N3 N 0.5216(3) 0.45922(17) 0.8023(2) 0.0199(8) Uani 1 1 d . . . . .
C7 C 0.2569(4) 0.5283(2) 0.6612(3) 0.0198(9) Uani 1 1 d . . . . .
H7 H 0.3460 0.5373 0.6710 0.024 Uiso 1 1 calc R U . . .
C9 C 0.2047(4) 0.5744(2) 0.7166(3) 0.0298(11) Uani 1 1 d . . . . .
H9A H 0.2375 0.5630 0.7725 0.045 Uiso 1 1 calc R U . . .
H9B H 0.2270 0.6192 0.7066 0.045 Uiso 1 1 calc R U . . .
H9C H 0.1161 0.5704 0.7059 0.045 Uiso 1 1 calc R U . . .
C8 C 0.2080(4) 0.5444(2) 0.5730(3) 0.0297(11) Uani 1 1 d . . . . .
H8A H 0.2428 0.5143 0.5391 0.045 Uiso 1 1 calc R U . . .
H8B H 0.1195 0.5401 0.5613 0.045 Uiso 1 1 calc R U . . .
H8C H 0.2303 0.5890 0.5620 0.045 Uiso 1 1 calc R U . . .
C12 C -0.0017(4) 0.4379(2) 0.6094(3) 0.0266(11) Uani 1 1 d . . . . .
H12A H 0.0085 0.4821 0.5905 0.040 Uiso 1 1 calc R U . . .
H12B H 0.0206 0.4066 0.5715 0.040 Uiso 1 1 calc R U . . .
H12C H -0.0865 0.4312 0.6134 0.040 Uiso 1 1 calc R U . . .
C10 C 0.0801(4) 0.4282(2) 0.6919(3) 0.0218(10) Uani 1 1 d . . . . .
H10 H 0.0535 0.4593 0.7301 0.026 Uiso 1 1 calc R U . . .
C11 C 0.0644(4) 0.3594(3) 0.7214(3) 0.0357(13) Uani 1 1 d . . . . .
H11A H 0.1168 0.3533 0.7742 0.054 Uiso 1 1 calc R U . . .
H11B H -0.0203 0.3527 0.7255 0.054 Uiso 1 1 calc R U . . .
H11C H 0.0867 0.3281 0.6835 0.054 Uiso 1 1 calc R U . . .
C13 C 0.6180(4) 0.3243(2) 0.9558(3) 0.0253(10) Uani 1 1 d . . . . .
H13 H 0.6344 0.2843 0.9895 0.030 Uiso 1 1 calc R U . . .
C14 C 0.7117(4) 0.3268(3) 0.9024(3) 0.0336(12) Uani 1 1 d . . . . .
H14A H 0.7028 0.2885 0.8676 0.050 Uiso 1 1 calc R U . . .
H14B H 0.6992 0.3661 0.8693 0.050 Uiso 1 1 calc R U . . .
H14C H 0.7933 0.3275 0.9358 0.050 Uiso 1 1 calc R U . . .
C15 C 0.6241(5) 0.3820(3) 1.0124(3) 0.0423(14) Uani 1 1 d . . . . .
H15A H 0.5618 0.3773 1.0448 0.063 Uiso 1 1 calc R U . . .
H15B H 0.7043 0.3835 1.0476 0.063 Uiso 1 1 calc R U . . .
H15C H 0.6102 0.4222 0.9811 0.063 Uiso 1 1 calc R U . . .
C16 C 0.3714(4) 0.2863(2) 0.9660(3) 0.0265(11) Uani 1 1 d . . . . .
H16 H 0.3553 0.3237 0.9999 0.032 Uiso 1 1 calc R U . . .
C17 C 0.2507(4) 0.2632(3) 0.9193(3) 0.0368(13) Uani 1 1 d . . . . .
H17A H 0.2126 0.2980 0.8837 0.055 Uiso 1 1 calc R U . . .
H17B H 0.2629 0.2252 0.8873 0.055 Uiso 1 1 calc R U . . .
H17C H 0.1981 0.2515 0.9566 0.055 Uiso 1 1 calc R U . . .
C18 C 0.4343(5) 0.2333(3) 1.0225(4) 0.0439(14) Uani 1 1 d . . . . .
H18A H 0.5123 0.2496 1.0520 0.066 Uiso 1 1 calc R U . . .
H18B H 0.3830 0.2215 1.0604 0.066 Uiso 1 1 calc R U . . .
H18C H 0.4478 0.1951 0.9912 0.066 Uiso 1 1 calc R U . . .
C19 C 0.6929(4) 0.4451(2) 0.7039(3) 0.0237(10) Uani 1 1 d . . . . .
H19A H 0.7690 0.4642 0.6935 0.028 Uiso 1 1 calc R U . . .
H19B H 0.7116 0.4011 0.7263 0.028 Uiso 1 1 calc R U . . .
C20 C 0.6012(4) 0.4397(2) 0.6248(3) 0.0263(11) Uani 1 1 d . . . . .
H20A H 0.5182 0.4392 0.6361 0.032 Uiso 1 1 calc R U . . .
H20B H 0.6083 0.4785 0.5916 0.032 Uiso 1 1 calc R U . . .
C21 C 0.6197(5) 0.3787(3) 0.5774(3) 0.0318(12) Uani 1 1 d . . . . .
H21A H 0.6034 0.3398 0.6076 0.038 Uiso 1 1 calc R U . . .
H21B H 0.7050 0.3767 0.5706 0.038 Uiso 1 1 calc R U . . .
C22 C 0.5350(5) 0.3790(3) 0.4950(3) 0.0415(14) Uani 1 1 d . . . . .
H22A H 0.5483 0.3396 0.4657 0.062 Uiso 1 1 calc R U . . .
H22B H 0.4506 0.3804 0.5017 0.062 Uiso 1 1 calc R U . . .
H22C H 0.5520 0.4173 0.4648 0.062 Uiso 1 1 calc R U . . .
C23 C 0.5947(4) 0.5720(2) 0.7307(3) 0.0223(10) Uani 1 1 d . . . . .
H23A H 0.6669 0.5923 0.7159 0.027 Uiso 1 1 calc R U . . .
H23B H 0.5342 0.5649 0.6807 0.027 Uiso 1 1 calc R U . . .
C27 C 0.7555(4) 0.5083(2) 0.8630(3) 0.0253(10) Uani 1 1 d . . . . .
H27A H 0.7245 0.5382 0.8997 0.030 Uiso 1 1 calc R U . . .
H27B H 0.7754 0.4666 0.8914 0.030 Uiso 1 1 calc R U . . .
C24 C 0.5415(4) 0.6192(2) 0.7842(3) 0.0306(12) Uani 1 1 d . . . . .
H24A H 0.4735 0.5979 0.8032 0.037 Uiso 1 1 calc R U . . .
H24B H 0.6044 0.6304 0.8317 0.037 Uiso 1 1 calc R U . . .
C28 C 0.8724(4) 0.5371(3) 0.8431(3) 0.0304(12) Uani 1 1 d . . . . .
H28A H 0.9230 0.5016 0.8283 0.036 Uiso 1 1 calc R U . . .
H28B H 0.8509 0.5665 0.7964 0.036 Uiso 1 1 calc R U . . .
C25 C 0.4962(5) 0.6810(3) 0.7390(4) 0.0392(13) Uani 1 1 d . . . . .
H25A H 0.4358 0.6691 0.6905 0.047 Uiso 1 1 calc R U . . .
H25B H 0.4544 0.7080 0.7733 0.047 Uiso 1 1 calc R U . . .
C26 C 0.5949(7) 0.7210(3) 0.7141(5) 0.064(2) Uani 1 1 d . . . . .
H26A H 0.5592 0.7599 0.6855 0.096 Uiso 1 1 calc R U . . .
H26B H 0.6541 0.7341 0.7618 0.096 Uiso 1 1 calc R U . . .
H26C H 0.6355 0.6952 0.6789 0.096 Uiso 1 1 calc R U . . .
C29 C 0.9457(4) 0.5750(3) 0.9139(3) 0.0329(12) Uani 1 1 d . . . . .
H29A H 0.9553 0.5478 0.9628 0.039 Uiso 1 1 calc R U . . .
H29B H 1.0275 0.5839 0.9035 0.039 Uiso 1 1 calc R U . . .
C30 C 0.8861(5) 0.6388(3) 0.9287(4) 0.0493(16) Uani 1 1 d . . . . .
H30A H 0.9362 0.6610 0.9744 0.074 Uiso 1 1 calc R U . . .
H30B H 0.8779 0.6662 0.8810 0.074 Uiso 1 1 calc R U . . .
H30C H 0.8057 0.6302 0.9403 0.074 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 N3 1.771(3) . ?
Mo1 C1 2.117(4) . ?
Mo1 P1 2.4400(12) . ?
Mo1 P2 2.4612(12) . ?
Mo1 I1 2.7421(5) . ?
P1 N1 1.682(4) . ?
P1 C10 1.840(4) . ?
P1 C7 1.842(4) . ?
P3 N3 1.631(4) . ?
P3 C27 1.799(5) . ?
P3 C23 1.799(5) . ?
P3 C19 1.802(5) . ?
P2 N2 1.680(4) . ?
P2 C13 1.838(5) . ?
P2 C16 1.846(4) . ?
C1 C6 1.416(6) . ?
C1 C2 1.429(6) . ?
C2 N2 1.376(6) . ?
C2 C3 1.404(6) . ?
C4 C3 1.375(7) . ?
C4 C5 1.400(6) . ?
C4 H4 0.9500 . ?
C6 C5 1.389(6) . ?
C6 N1 1.406(6) . ?
C5 H5 0.9500 . ?
C3 H3 0.9500 . ?
N1 H1 0.8800 . ?
N2 H2 0.8800 . ?
C7 C8 1.530(6) . ?
C7 C9 1.535(6) . ?
C7 H7 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C12 C10 1.532(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C10 C11 1.526(7) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 C15 1.522(7) . ?
C13 C14 1.526(6) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.508(7) . ?
C16 C18 1.532(7) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.530(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.529(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.533(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.533(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C27 C28 1.542(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C24 C25 1.522(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C28 C29 1.532(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C25 C26 1.510(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C29 C30 1.519(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
N3 Mo1 C1 113.04(16) . . ?
N3 Mo1 P1 104.38(12) . . ?
C1 Mo1 P1 75.66(12) . . ?
N3 Mo1 P2 108.36(12) . . ?
C1 Mo1 P2 76.51(12) . . ?
P1 Mo1 P2 143.24(4) . . ?
N3 Mo1 I1 114.33(12) . . ?
C1 Mo1 I1 132.56(11) . . ?
P1 Mo1 I1 90.36(3) . . ?
P2 Mo1 I1 91.07(3) . . ?
N1 P1 C10 105.7(2) . . ?
N1 P1 C7 106.53(19) . . ?
C10 P1 C7 108.2(2) . . ?
N1 P1 Mo1 101.57(13) . . ?
C10 P1 Mo1 119.51(15) . . ?
C7 P1 Mo1 114.02(15) . . ?
N3 P3 C27 110.3(2) . . ?
N3 P3 C23 110.51(19) . . ?
C27 P3 C23 107.8(2) . . ?
N3 P3 C19 109.8(2) . . ?
C27 P3 C19 110.7(2) . . ?
C23 P3 C19 107.7(2) . . ?
N2 P2 C13 105.2(2) . . ?
N2 P2 C16 105.2(2) . . ?
C13 P2 C16 105.0(2) . . ?
N2 P2 Mo1 103.60(14) . . ?
C13 P2 Mo1 115.33(16) . . ?
C16 P2 Mo1 121.06(15) . . ?
C6 C1 C2 115.6(4) . . ?
C6 C1 Mo1 121.5(3) . . ?
C2 C1 Mo1 122.6(3) . . ?
N2 C2 C3 119.4(4) . . ?
N2 C2 C1 118.8(4) . . ?
C3 C2 C1 121.8(4) . . ?
C3 C4 C5 122.5(4) . . ?
C3 C4 H4 118.7 . . ?
C5 C4 H4 118.7 . . ?
C5 C6 N1 118.8(4) . . ?
C5 C6 C1 123.6(4) . . ?
N1 C6 C1 117.6(4) . . ?
C6 C5 C4 117.5(4) . . ?
C6 C5 H5 121.3 . . ?
C4 C5 H5 121.3 . . ?
C4 C3 C2 118.9(4) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C6 N1 P1 114.6(3) . . ?
C6 N1 H1 122.7 . . ?
P1 N1 H1 122.7 . . ?
C2 N2 P2 117.4(3) . . ?
C2 N2 H2 121.3 . . ?
P2 N2 H2 121.3 . . ?
P3 N3 Mo1 165.0(3) . . ?
C8 C7 C9 111.3(4) . . ?
C8 C7 P1 116.7(3) . . ?
C9 C7 P1 109.9(3) . . ?
C8 C7 H7 106.1 . . ?
C9 C7 H7 106.1 . . ?
P1 C7 H7 106.1 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C10 C12 109.6(4) . . ?
C11 C10 P1 109.7(3) . . ?
C12 C10 P1 113.0(3) . . ?
C11 C10 H10 108.1 . . ?
C12 C10 H10 108.1 . . ?
P1 C10 H10 108.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C15 C13 C14 113.7(4) . . ?
C15 C13 P2 109.5(3) . . ?
C14 C13 P2 111.1(3) . . ?
C15 C13 H13 107.4 . . ?
C14 C13 H13 107.4 . . ?
P2 C13 H13 107.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C18 111.2(4) . . ?
C17 C16 P2 109.3(3) . . ?
C18 C16 P2 113.8(3) . . ?
C17 C16 H16 107.4 . . ?
C18 C16 H16 107.4 . . ?
P2 C16 H16 107.4 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 P3 112.4(3) . . ?
C20 C19 H19A 109.1 . . ?
P3 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
P3 C19 H19B 109.1 . . ?
H19A C19 H19B 107.9 . . ?
C21 C20 C19 112.7(4) . . ?
C21 C20 H20A 109.1 . . ?
C19 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
C19 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
C20 C21 C22 110.8(4) . . ?
C20 C21 H21A 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 P3 114.2(3) . . ?
C24 C23 H23A 108.7 . . ?
P3 C23 H23A 108.7 . . ?
C24 C23 H23B 108.7 . . ?
P3 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C28 C27 P3 113.7(3) . . ?
C28 C27 H27A 108.8 . . ?
P3 C27 H27A 108.8 . . ?
C28 C27 H27B 108.8 . . ?
P3 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
C25 C24 C23 111.2(4) . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C29 C28 C27 111.8(4) . . ?
C29 C28 H28A 109.2 . . ?
C27 C28 H28A 109.2 . . ?
C29 C28 H28B 109.2 . . ?
C27 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C26 C25 C24 114.1(5) . . ?
C26 C25 H25A 108.7 . . ?
C24 C25 H25A 108.7 . . ?
C26 C25 H25B 108.7 . . ?
C24 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C30 C29 C28 112.6(5) . . ?
C30 C29 H29A 109.1 . . ?
C28 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
C28 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
C6 C1 C2 N2 -177.1(4) . . . . ?
Mo1 C1 C2 N2 8.1(5) . . . . ?
C6 C1 C2 C3 2.4(6) . . . . ?
Mo1 C1 C2 C3 -172.3(3) . . . . ?
C2 C1 C6 C5 -2.7(6) . . . . ?
Mo1 C1 C6 C5 172.0(3) . . . . ?
C2 C1 C6 N1 177.0(4) . . . . ?
Mo1 C1 C6 N1 -8.2(5) . . . . ?
N1 C6 C5 C4 -178.1(4) . . . . ?
C1 C6 C5 C4 1.7(6) . . . . ?
C3 C4 C5 C6 -0.1(7) . . . . ?
C5 C4 C3 C2 -0.1(7) . . . . ?
N2 C2 C3 C4 178.5(4) . . . . ?
C1 C2 C3 C4 -1.1(7) . . . . ?
C5 C6 N1 P1 162.1(3) . . . . ?
C1 C6 N1 P1 -17.7(5) . . . . ?
C10 P1 N1 C6 -96.0(3) . . . . ?
C7 P1 N1 C6 149.0(3) . . . . ?
Mo1 P1 N1 C6 29.4(3) . . . . ?
C3 C2 N2 P2 -178.5(3) . . . . ?
C1 C2 N2 P2 1.1(5) . . . . ?
C13 P2 N2 C2 -128.9(3) . . . . ?
C16 P2 N2 C2 120.5(3) . . . . ?
Mo1 P2 N2 C2 -7.5(3) . . . . ?
C27 P3 N3 Mo1 -141.0(9) . . . . ?
C23 P3 N3 Mo1 100.0(9) . . . . ?
C19 P3 N3 Mo1 -18.7(10) . . . . ?
C1 Mo1 N3 P3 15.5(10) . . . . ?
P1 Mo1 N3 P3 -64.8(9) . . . . ?
P2 Mo1 N3 P3 98.2(9) . . . . ?
I1 Mo1 N3 P3 -161.9(9) . . . . ?
N1 P1 C7 C8 41.5(4) . . . . ?
C10 P1 C7 C8 -71.7(4) . . . . ?
Mo1 P1 C7 C8 152.7(3) . . . . ?
N1 P1 C7 C9 169.4(3) . . . . ?
C10 P1 C7 C9 56.2(4) . . . . ?
Mo1 P1 C7 C9 -79.4(3) . . . . ?
N1 P1 C10 C11 69.2(4) . . . . ?
C7 P1 C10 C11 -177.0(3) . . . . ?
Mo1 P1 C10 C11 -44.3(4) . . . . ?
N1 P1 C10 C12 -53.5(4) . . . . ?
C7 P1 C10 C12 60.3(4) . . . . ?
Mo1 P1 C10 C12 -166.9(3) . . . . ?
N2 P2 C13 C15 176.4(4) . . . . ?
C16 P2 C13 C15 -72.9(4) . . . . ?
Mo1 P2 C13 C15 62.9(4) . . . . ?
N2 P2 C13 C14 50.0(4) . . . . ?
C16 P2 C13 C14 160.7(3) . . . . ?
Mo1 P2 C13 C14 -63.5(4) . . . . ?
N2 P2 C16 C17 -55.6(4) . . . . ?
C13 P2 C16 C17 -166.3(3) . . . . ?
Mo1 P2 C16 C17 61.0(4) . . . . ?
N2 P2 C16 C18 69.4(4) . . . . ?
C13 P2 C16 C18 -41.3(4) . . . . ?
Mo1 P2 C16 C18 -174.0(3) . . . . ?
N3 P3 C19 C20 65.6(4) . . . . ?
C27 P3 C19 C20 -172.4(3) . . . . ?
C23 P3 C19 C20 -54.8(4) . . . . ?
P3 C19 C20 C21 -156.0(3) . . . . ?
C19 C20 C21 C22 -174.0(4) . . . . ?
N3 P3 C23 C24 58.1(4) . . . . ?
C27 P3 C23 C24 -62.5(4) . . . . ?
C19 P3 C23 C24 178.1(3) . . . . ?
N3 P3 C27 C28 176.0(3) . . . . ?
C23 P3 C27 C28 -63.3(4) . . . . ?
C19 P3 C27 C28 54.2(4) . . . . ?
P3 C23 C24 C25 -174.5(4) . . . . ?
P3 C27 C28 C29 155.0(4) . . . . ?
C23 C24 C25 C26 -64.7(6) . . . . ?
C27 C28 C29 C30 -71.6(6) . . . . ?

_refine_diff_density_max         1.605
_refine_diff_density_min         -1.275
_refine_diff_density_rms         0.146


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane, hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_MoNPMePh2
_database_code_depnum_ccdc_archive 'CCDC 2255258'
loop_
_audit_author_name
_audit_author_address
'Qian LIAO'
;Dalian University of Technology
China
;
_audit_update_record             
;
2023-04-11 deposited with the CCDC.	2023-05-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C31H46IMoN3P3,I
_chemical_formula_sum            'C31 H46 I2 Mo N3 P3'
_chemical_formula_weight         903.36

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.1147(11)
_cell_length_b                   12.0242(4)
_cell_length_c                   19.6739(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.547(2)
_cell_angle_gamma                90
_cell_volume                     7385.8(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    9261
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      62.69

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_F_000             3568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.031
_exptl_absorpt_coefficient_mu    17.436
_shelx_estimated_absorpt_T_min   0.109
_shelx_estimated_absorpt_T_max   0.614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1315
_exptl_absorpt_correction_T_max  0.3138
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32171
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.939
_diffrn_reflns_theta_max         63.015
_diffrn_reflns_theta_full        63.015
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.963
_reflns_number_total             5755
_reflns_number_gt                4473
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1028P)²+82.7405P] 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_number_reflns         5755
_refine_ls_number_parameters     361
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_ref         0.1896
_refine_ls_wR_factor_gt          0.1643
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
I2 I 0.57483(2) 0.19763(6) 0.42829(3) 0.0657(3) Uani 1 1 d . . . . .
Mo1 Mo 0.65678(2) 0.25051(6) 0.78005(4) 0.0398(2) Uani 1 1 d . . . . .
I1 I 0.74433(2) 0.26936(7) 0.82245(4) 0.0680(3) Uani 1 1 d . . . . .
P1 P 0.64829(8) 0.1250(2) 0.87468(12) 0.0477(5) Uani 1 1 d . . . . .
P2 P 0.66110(8) 0.2590(2) 0.65728(13) 0.0475(6) Uani 1 1 d . . . . .
P3 P 0.61089(8) 0.47933(19) 0.82866(13) 0.0492(6) Uani 1 1 d . . . . .
N1 N 0.6008(2) 0.0637(7) 0.8398(4) 0.0509(18) Uani 1 1 d . . . . .
H1A H 0.5855 0.0343 0.8656 0.061 Uiso 1 1 calc R U . . .
N3 N 0.6333(3) 0.3763(6) 0.7986(4) 0.0531(19) Uani 1 1 d . . . . .
C1 C 0.6104(3) 0.1329(7) 0.7293(4) 0.0417(19) Uani 1 1 d . . . . .
N2 N 0.6193(3) 0.1823(8) 0.6148(4) 0.062(2) Uani 1 1 d . . . . .
H2A H 0.6123 0.1793 0.5699 0.074 Uiso 1 1 calc R U . . .
C20 C 0.5685(3) 0.4213(8) 0.8619(5) 0.052(2) Uani 1 1 d . . . . .
C5 C 0.5529(3) 0.0000(8) 0.7343(5) 0.053(2) Uani 1 1 d . . . . .
H5A H 0.5382 -0.0427 0.7604 0.064 Uiso 1 1 calc R U . . .
C6 C 0.5876(3) 0.0630(7) 0.7673(5) 0.047(2) Uani 1 1 d . . . . .
C2 C 0.5968(3) 0.1245(7) 0.6553(5) 0.045(2) Uani 1 1 d . . . . .
C21 C 0.5464(3) 0.3310(9) 0.8288(6) 0.064(3) Uani 1 1 d . . . . .
H21A H 0.5518 0.3058 0.7870 0.077 Uiso 1 1 calc R U . . .
C4 C 0.5403(3) 0.0004(8) 0.6632(6) 0.057(2) Uani 1 1 d . . . . .
H4A H 0.5162 -0.0404 0.6416 0.069 Uiso 1 1 calc R U . . .
C3 C 0.5619(3) 0.0594(8) 0.6221(5) 0.051(2) Uani 1 1 d . . . . .
H3A H 0.5535 0.0559 0.5736 0.061 Uiso 1 1 calc R U . . .
C19 C 0.6484(4) 0.5485(11) 0.8974(6) 0.075(3) Uani 1 1 d . . . . .
H19A H 0.6345 0.6094 0.9145 0.112 Uiso 1 1 calc R U . . .
H19B H 0.6590 0.4971 0.9347 0.112 Uiso 1 1 calc R U . . .
H19C H 0.6719 0.5762 0.8797 0.112 Uiso 1 1 calc R U . . .
C13 C 0.6529(3) 0.3955(9) 0.6167(6) 0.063(3) Uani 1 1 d . . . . .
H13A H 0.6576 0.3873 0.5695 0.075 Uiso 1 1 calc R U . . .
C7 C 0.6384(4) 0.1976(9) 0.9518(5) 0.065(3) Uani 1 1 d . . . . .
H7A H 0.6141 0.2473 0.9338 0.077 Uiso 1 1 calc R U . . .
C22 C 0.5161(4) 0.2767(11) 0.8570(8) 0.078(3) Uani 1 1 d . . . . .
H22A H 0.5009 0.2164 0.8340 0.094 Uiso 1 1 calc R U . . .
C16 C 0.7085(4) 0.2021(10) 0.6325(6) 0.068(3) Uani 1 1 d . . . . .
H16A H 0.7334 0.2434 0.6586 0.081 Uiso 1 1 calc R U . . .
C9 C 0.6748(5) 0.2726(11) 0.9871(7) 0.089(4) Uani 1 1 d . . . . .
H9A H 0.6829 0.3192 0.9527 0.134 Uiso 1 1 calc R U . . .
H9B H 0.6657 0.3182 1.0210 0.134 Uiso 1 1 calc R U . . .
H9C H 0.6988 0.2281 1.0099 0.134 Uiso 1 1 calc R U . . .
C11 C 0.6870(4) -0.0659(11) 0.8433(7) 0.089(4) Uani 1 1 d . . . . .
H11A H 0.6588 -0.0821 0.8158 0.134 Uiso 1 1 calc R U . . .
H11B H 0.7029 -0.0265 0.8152 0.134 Uiso 1 1 calc R U . . .
H11C H 0.7015 -0.1341 0.8597 0.134 Uiso 1 1 calc R U . . .
C10 C 0.6836(3) 0.0061(9) 0.9060(6) 0.061(3) Uani 1 1 d . . . . .
H10A H 0.6689 -0.0393 0.9346 0.074 Uiso 1 1 calc R U . . .
C17 C 0.7076(5) 0.2144(13) 0.5546(7) 0.096(4) Uani 1 1 d . . . . .
H17A H 0.7037 0.2912 0.5414 0.144 Uiso 1 1 calc R U . . .
H17B H 0.7342 0.1883 0.5461 0.144 Uiso 1 1 calc R U . . .
H17C H 0.6844 0.1713 0.5275 0.144 Uiso 1 1 calc R U . . .
C8 C 0.6237(5) 0.1204(12) 1.0041(6) 0.097(5) Uani 1 1 d . . . . .
H8A H 0.6007 0.0743 0.9796 0.145 Uiso 1 1 calc R U . . .
H8B H 0.6472 0.0743 1.0271 0.145 Uiso 1 1 calc R U . . .
H8C H 0.6142 0.1644 1.0382 0.145 Uiso 1 1 calc R U . . .
C15 C 0.6871(4) 0.4779(11) 0.6557(7) 0.085(4) Uani 1 1 d . . . . .
H15A H 0.7151 0.4470 0.6593 0.127 Uiso 1 1 calc R U . . .
H15B H 0.6847 0.5468 0.6303 0.127 Uiso 1 1 calc R U . . .
H15C H 0.6829 0.4913 0.7017 0.127 Uiso 1 1 calc R U . . .
C12 C 0.7265(4) 0.0353(11) 0.9520(6) 0.080(3) Uani 1 1 d . . . . .
H12A H 0.7226 0.0803 0.9903 0.121 Uiso 1 1 calc R U . . .
H12B H 0.7415 -0.0316 0.9697 0.121 Uiso 1 1 calc R U . . .
H12C H 0.7429 0.0760 0.9252 0.121 Uiso 1 1 calc R U . . .
C23 C 0.5091(5) 0.3136(14) 0.9191(9) 0.099(5) Uani 1 1 d . . . . .
H23A H 0.4892 0.2768 0.9387 0.119 Uiso 1 1 calc R U . . .
C25 C 0.5594(4) 0.4597(11) 0.9235(6) 0.079(3) Uani 1 1 d . . . . .
H25A H 0.5728 0.5233 0.9451 0.095 Uiso 1 1 calc R U . . .
C18 C 0.7147(5) 0.0802(11) 0.6549(7) 0.092(4) Uani 1 1 d . . . . .
H18A H 0.7152 0.0740 0.7037 0.137 Uiso 1 1 calc R U . . .
H18B H 0.6915 0.0365 0.6282 0.137 Uiso 1 1 calc R U . . .
H18C H 0.7413 0.0535 0.6469 0.137 Uiso 1 1 calc R U . . .
C24 C 0.5303(5) 0.4027(14) 0.9528(8) 0.099(5) Uani 1 1 d . . . . .
H24A H 0.5254 0.4256 0.9954 0.119 Uiso 1 1 calc R U . . .
C26 C 0.5913(3) 0.5796(8) 0.7617(5) 0.058(2) Uani 1 1 d . U . . .
C27 C 0.6179(5) 0.6631(10) 0.7463(7) 0.087(3) Uani 1 1 d . U . . .
H27A H 0.6460 0.6695 0.7724 0.105 Uiso 1 1 calc R U . . .
C28 C 0.6023(7) 0.7355(11) 0.6922(9) 0.105(4) Uani 1 1 d . U . . .
H28A H 0.6198 0.7922 0.6827 0.126 Uiso 1 1 calc R U . . .
C29 C 0.5617(7) 0.7256(12) 0.6525(9) 0.110(4) Uani 1 1 d . U . . .
H29A H 0.5521 0.7740 0.6153 0.132 Uiso 1 1 calc R U . . .
C30 C 0.5352(5) 0.6462(13) 0.6664(8) 0.101(4) Uani 1 1 d . U . . .
H30A H 0.5072 0.6412 0.6398 0.121 Uiso 1 1 calc R U . . .
C31 C 0.5502(4) 0.5714(11) 0.7211(6) 0.076(3) Uani 1 1 d . U . . .
H31A H 0.5322 0.5155 0.7302 0.091 Uiso 1 1 calc R U . . .
C14 C 0.6074(4) 0.4365(12) 0.6082(6) 0.084(4) Uani 1 1 d . . . . .
H14A H 0.5878 0.3816 0.5837 0.126 Uiso 1 1 calc R U . . .
H14B H 0.6018 0.4493 0.6535 0.126 Uiso 1 1 calc R U . . .
H14C H 0.6036 0.5047 0.5821 0.126 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 N3 1.766(7) . ?
Mo1 C1 2.125(9) . ?
Mo1 P2 2.454(2) . ?
Mo1 P1 2.461(2) . ?
Mo1 I1 2.7484(9) . ?
P1 N1 1.688(8) . ?
P1 C10 1.839(10) . ?
P1 C7 1.841(10) . ?
P2 N2 1.681(8) . ?
P2 C13 1.816(10) . ?
P2 C16 1.836(11) . ?
P3 N3 1.613(8) . ?
P3 C20 1.784(10) . ?
P3 C26 1.788(11) . ?
P3 C19 1.791(10) . ?
N1 C6 1.389(11) . ?
N1 H1A 0.8600 . ?
C1 C2 1.423(12) . ?
C1 C6 1.436(12) . ?
N2 C2 1.382(11) . ?
N2 H2A 0.8600 . ?
C20 C21 1.375(15) . ?
C20 C25 1.390(14) . ?
C5 C4 1.362(14) . ?
C5 C6 1.377(13) . ?
C5 H5A 0.9300 . ?
C2 C3 1.398(12) . ?
C21 C22 1.390(16) . ?
C21 H21A 0.9300 . ?
C4 C3 1.379(14) . ?
C4 H4A 0.9300 . ?
C3 H3A 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C13 C14 1.515(15) . ?
C13 C15 1.544(16) . ?
C13 H13A 0.9800 . ?
C7 C9 1.509(18) . ?
C7 C8 1.540(16) . ?
C7 H7A 0.9800 . ?
C22 C23 1.37(2) . ?
C22 H22A 0.9300 . ?
C16 C18 1.531(17) . ?
C16 C17 1.533(17) . ?
C16 H16A 0.9800 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 C10 1.531(16) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C10 C12 1.503(15) . ?
C10 H10A 0.9800 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C23 C24 1.36(2) . ?
C23 H23A 0.9300 . ?
C25 C24 1.388(19) . ?
C25 H25A 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C24 H24A 0.9300 . ?
C26 C31 1.376(15) . ?
C26 C27 1.398(16) . ?
C27 C28 1.38(2) . ?
C27 H27A 0.9300 . ?
C28 C29 1.36(2) . ?
C28 H28A 0.9300 . ?
C29 C30 1.35(2) . ?
C29 H29A 0.9300 . ?
C30 C31 1.399(18) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 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
N3 Mo1 C1 112.4(3) . . ?
N3 Mo1 P2 107.0(3) . . ?
C1 Mo1 P2 76.1(2) . . ?
N3 Mo1 P1 103.9(2) . . ?
C1 Mo1 P1 76.0(2) . . ?
P2 Mo1 P1 144.30(8) . . ?
N3 Mo1 I1 108.8(3) . . ?
C1 Mo1 I1 138.7(2) . . ?
P2 Mo1 I1 90.32(6) . . ?
P1 Mo1 I1 96.19(6) . . ?
N1 P1 C10 103.0(5) . . ?
N1 P1 C7 103.2(5) . . ?
C10 P1 C7 107.7(5) . . ?
N1 P1 Mo1 102.1(3) . . ?
C10 P1 Mo1 124.2(3) . . ?
C7 P1 Mo1 113.8(4) . . ?
N2 P2 C13 105.1(5) . . ?
N2 P2 C16 106.1(5) . . ?
C13 P2 C16 105.3(5) . . ?
N2 P2 Mo1 104.1(3) . . ?
C13 P2 Mo1 115.7(4) . . ?
C16 P2 Mo1 119.2(4) . . ?
N3 P3 C20 106.2(4) . . ?
N3 P3 C26 111.0(4) . . ?
C20 P3 C26 111.5(5) . . ?
N3 P3 C19 110.7(5) . . ?
C20 P3 C19 109.9(5) . . ?
C26 P3 C19 107.6(6) . . ?
C6 N1 P1 116.7(6) . . ?
C6 N1 H1A 121.6 . . ?
P1 N1 H1A 121.6 . . ?
P3 N3 Mo1 169.2(5) . . ?
C2 C1 C6 114.8(8) . . ?
C2 C1 Mo1 122.8(6) . . ?
C6 C1 Mo1 122.1(6) . . ?
C2 N2 P2 117.0(6) . . ?
C2 N2 H2A 121.5 . . ?
P2 N2 H2A 121.5 . . ?
C21 C20 C25 118.9(10) . . ?
C21 C20 P3 119.3(8) . . ?
C25 C20 P3 121.6(9) . . ?
C4 C5 C6 119.8(9) . . ?
C4 C5 H5A 120.1 . . ?
C6 C5 H5A 120.1 . . ?
C5 C6 N1 120.5(8) . . ?
C5 C6 C1 122.1(8) . . ?
N1 C6 C1 117.4(8) . . ?
N2 C2 C3 118.9(8) . . ?
N2 C2 C1 118.6(8) . . ?
C3 C2 C1 122.5(8) . . ?
C20 C21 C22 121.0(11) . . ?
C20 C21 H21A 119.5 . . ?
C22 C21 H21A 119.5 . . ?
C5 C4 C3 122.2(9) . . ?
C5 C4 H4A 118.9 . . ?
C3 C4 H4A 118.9 . . ?
C4 C3 C2 118.3(9) . . ?
C4 C3 H3A 120.8 . . ?
C2 C3 H3A 120.8 . . ?
P3 C19 H19A 109.5 . . ?
P3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
P3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C13 C15 113.7(10) . . ?
C14 C13 P2 112.3(8) . . ?
C15 C13 P2 110.4(8) . . ?
C14 C13 H13A 106.6 . . ?
C15 C13 H13A 106.6 . . ?
P2 C13 H13A 106.6 . . ?
C9 C7 C8 112.2(10) . . ?
C9 C7 P1 113.5(9) . . ?
C8 C7 P1 113.8(8) . . ?
C9 C7 H7A 105.5 . . ?
C8 C7 H7A 105.5 . . ?
P1 C7 H7A 105.5 . . ?
C23 C22 C21 118.8(13) . . ?
C23 C22 H22A 120.6 . . ?
C21 C22 H22A 120.6 . . ?
C18 C16 C17 110.5(10) . . ?
C18 C16 P2 109.9(9) . . ?
C17 C16 P2 114.1(9) . . ?
C18 C16 H16A 107.3 . . ?
C17 C16 H16A 107.3 . . ?
P2 C16 H16A 107.3 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C10 C11 112.8(10) . . ?
C12 C10 P1 115.3(8) . . ?
C11 C10 P1 108.9(8) . . ?
C12 C10 H10A 106.4 . . ?
C11 C10 H10A 106.4 . . ?
P1 C10 H10A 106.4 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C24 C23 C22 121.5(13) . . ?
C24 C23 H23A 119.3 . . ?
C22 C23 H23A 119.3 . . ?
C24 C25 C20 119.9(13) . . ?
C24 C25 H25A 120.1 . . ?
C20 C25 H25A 120.1 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C23 C24 C25 119.8(13) . . ?
C23 C24 H24A 120.1 . . ?
C25 C24 H24A 120.1 . . ?
C31 C26 C27 118.6(11) . . ?
C31 C26 P3 120.2(8) . . ?
C27 C26 P3 121.0(9) . . ?
C28 C27 C26 119.4(14) . . ?
C28 C27 H27A 120.3 . . ?
C26 C27 H27A 120.3 . . ?
C29 C28 C27 121.1(15) . . ?
C29 C28 H28A 119.4 . . ?
C27 C28 H28A 119.4 . . ?
C30 C29 C28 120.8(15) . . ?
C30 C29 H29A 119.6 . . ?
C28 C29 H29A 119.6 . . ?
C29 C30 C31 119.4(16) . . ?
C29 C30 H30A 120.3 . . ?
C31 C30 H30A 120.3 . . ?
C26 C31 C30 120.7(13) . . ?
C26 C31 H31A 119.6 . . ?
C30 C31 H31A 119.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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
C10 P1 N1 C6 -107.1(7) . . . . ?
C7 P1 N1 C6 140.9(7) . . . . ?
Mo1 P1 N1 C6 22.6(7) . . . . ?
C20 P3 N3 Mo1 -42(3) . . . . ?
C26 P3 N3 Mo1 -163(3) . . . . ?
C19 P3 N3 Mo1 78(3) . . . . ?
C1 Mo1 N3 P3 85(3) . . . . ?
P2 Mo1 N3 P3 167(3) . . . . ?
P1 Mo1 N3 P3 4(3) . . . . ?
I1 Mo1 N3 P3 -97(3) . . . . ?
C13 P2 N2 C2 -129.6(8) . . . . ?
C16 P2 N2 C2 119.2(8) . . . . ?
Mo1 P2 N2 C2 -7.5(8) . . . . ?
N3 P3 C20 C21 -34.5(9) . . . . ?
C26 P3 C20 C21 86.5(9) . . . . ?
C19 P3 C20 C21 -154.3(9) . . . . ?
N3 P3 C20 C25 140.5(9) . . . . ?
C26 P3 C20 C25 -98.5(10) . . . . ?
C19 P3 C20 C25 20.7(11) . . . . ?
C4 C5 C6 N1 179.8(9) . . . . ?
C4 C5 C6 C1 1.9(14) . . . . ?
P1 N1 C6 C5 169.6(7) . . . . ?
P1 N1 C6 C1 -12.3(10) . . . . ?
C2 C1 C6 C5 -5.0(12) . . . . ?
Mo1 C1 C6 C5 169.4(7) . . . . ?
C2 C1 C6 N1 177.0(8) . . . . ?
Mo1 C1 C6 N1 -8.7(11) . . . . ?
P2 N2 C2 C3 -179.8(7) . . . . ?
P2 N2 C2 C1 -0.3(12) . . . . ?
C6 C1 C2 N2 -175.1(8) . . . . ?
Mo1 C1 C2 N2 10.6(11) . . . . ?
C6 C1 C2 C3 4.4(12) . . . . ?
Mo1 C1 C2 C3 -170.0(7) . . . . ?
C25 C20 C21 C22 -1.5(16) . . . . ?
P3 C20 C21 C22 173.6(9) . . . . ?
C6 C5 C4 C3 2.3(15) . . . . ?
C5 C4 C3 C2 -2.9(15) . . . . ?
N2 C2 C3 C4 178.8(9) . . . . ?
C1 C2 C3 C4 -0.6(14) . . . . ?
N2 P2 C13 C14 46.7(9) . . . . ?
C16 P2 C13 C14 158.6(8) . . . . ?
Mo1 P2 C13 C14 -67.6(9) . . . . ?
N2 P2 C13 C15 174.8(7) . . . . ?
C16 P2 C13 C15 -73.3(9) . . . . ?
Mo1 P2 C13 C15 60.5(8) . . . . ?
N1 P1 C7 C9 -172.1(9) . . . . ?
C10 P1 C7 C9 79.4(9) . . . . ?
Mo1 P1 C7 C9 -62.3(9) . . . . ?
N1 P1 C7 C8 58.0(10) . . . . ?
C10 P1 C7 C8 -50.5(11) . . . . ?
Mo1 P1 C7 C8 167.8(8) . . . . ?
C20 C21 C22 C23 -1.1(18) . . . . ?
N2 P2 C16 C18 -60.7(10) . . . . ?
C13 P2 C16 C18 -171.8(9) . . . . ?
Mo1 P2 C16 C18 56.2(10) . . . . ?
N2 P2 C16 C17 64.1(10) . . . . ?
C13 P2 C16 C17 -47.0(10) . . . . ?
Mo1 P2 C16 C17 -179.0(8) . . . . ?
N1 P1 C10 C12 -169.1(8) . . . . ?
C7 P1 C10 C12 -60.4(9) . . . . ?
Mo1 P1 C10 C12 76.3(9) . . . . ?
N1 P1 C10 C11 63.0(8) . . . . ?
C7 P1 C10 C11 171.7(8) . . . . ?
Mo1 P1 C10 C11 -51.6(9) . . . . ?
C21 C22 C23 C24 1(2) . . . . ?
C21 C20 C25 C24 3.9(18) . . . . ?
P3 C20 C25 C24 -171.1(10) . . . . ?
C22 C23 C24 C25 1(2) . . . . ?
C20 C25 C24 C23 -4(2) . . . . ?
N3 P3 C26 C31 90.1(9) . . . . ?
C20 P3 C26 C31 -28.1(10) . . . . ?
C19 P3 C26 C31 -148.6(9) . . . . ?
N3 P3 C26 C27 -85.6(10) . . . . ?
C20 P3 C26 C27 156.3(9) . . . . ?
C19 P3 C26 C27 35.7(10) . . . . ?
C31 C26 C27 C28 1.2(19) . . . . ?
P3 C26 C27 C28 176.9(11) . . . . ?
C26 C27 C28 C29 -2(2) . . . . ?
C27 C28 C29 C30 2(3) . . . . ?
C28 C29 C30 C31 -2(2) . . . . ?
C27 C26 C31 C30 -1.1(17) . . . . ?
P3 C26 C31 C30 -176.9(10) . . . . ?
C29 C30 C31 C26 1(2) . . . . ?

_refine_diff_density_max         1.385
_refine_diff_density_min         -1.234
_refine_diff_density_rms         0.156


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane, hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_MoCO3
_database_code_depnum_ccdc_archive 'CCDC 2255260'
loop_
_audit_author_name
_audit_author_address
'Qian LIAO'
;Dalian University of Technology
China
;
_audit_update_record             
;
2023-04-11 deposited with the CCDC.	2023-05-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C21H33IMoN2O3P2
_chemical_formula_sum            'C21 H33 I Mo N2 O3 P2'
_chemical_formula_weight         646.27

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

_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+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   25.9591(3)
_cell_length_b                   13.17384(15)
_cell_length_c                   14.86566(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5083.77(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    11349
_cell_measurement_theta_min      4.7530
_cell_measurement_theta_max      75.1090

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_F_000             2576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    15.143
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.46836
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14290
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.798
_diffrn_reflns_theta_max         75.437
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             2568
_reflns_number_gt                2523
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.881
_reflns_Friedel_fraction_max     0.949
_reflns_Friedel_fraction_full    0.982

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0694P)²+9.7299P] 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 1130 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.018(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2568
_refine_ls_number_parameters     151
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.1010
_refine_ls_wR_factor_gt          0.1007
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
P1 P 0.24446(6) 0.07012(12) 0.96268(11) 0.0278(3) Uani 1 1 d . . . . .
C11 C 0.1720(2) 0.2471(4) 1.0121(5) 0.0353(13) Uani 1 1 d . . . . .
O1 O 0.12825(18) 0.2463(3) 1.0042(5) 0.0520(15) Uani 1 1 d . . . . .
C2 C 0.2299(2) 0.1700(4) 0.8165(4) 0.0276(11) Uani 1 1 d . . . . .
C1 C 0.2500 0.2500 0.8670(6) 0.0289(17) Uani 1 2 d S T P A .
N1 N 0.2124(2) 0.0837(4) 0.8649(3) 0.0318(11) Uani 1 1 d . . . . .
H1A H 0.1879 0.0426 0.8462 0.038 Uiso 1 1 calc R U . . .
C5 C 0.2073(3) -0.0308(5) 1.0209(5) 0.0357(12) Uani 1 1 d . . . . .
H5A H 0.2290 -0.0557 1.0720 0.043 Uiso 1 1 calc R U . . .
C7 C 0.1568(4) 0.0096(5) 1.0615(8) 0.062(3) Uani 1 1 d . . . . .
H7A H 0.1643 0.0679 1.1003 0.093 Uiso 1 1 calc R U . . .
H7B H 0.1336 0.0306 1.0130 0.093 Uiso 1 1 calc R U . . .
H7C H 0.1404 -0.0440 1.0972 0.093 Uiso 1 1 calc R U . . .
C6 C 0.1962(4) -0.1219(5) 0.9603(5) 0.0536(19) Uani 1 1 d . . . . .
H6A H 0.2285 -0.1471 0.9347 0.080 Uiso 1 1 calc R U . . .
H6B H 0.1798 -0.1757 0.9957 0.080 Uiso 1 1 calc R U . . .
H6C H 0.1730 -0.1011 0.9116 0.080 Uiso 1 1 calc R U . . .
C10 C 0.3382(3) -0.0203(7) 1.0148(6) 0.0540(19) Uani 1 1 d . . . . .
H10A H 0.3164 -0.0489 1.0623 0.081 Uiso 1 1 calc R U . . .
H10B H 0.3648 -0.0697 0.9983 0.081 Uiso 1 1 calc R U . . .
H10C H 0.3545 0.0420 1.0366 0.081 Uiso 1 1 calc R U . . .
C8 C 0.3050(4) 0.0040(6) 0.9321(7) 0.059(2) Uani 1 1 d . . . . .
H8A H 0.2935 -0.0638 0.9094 0.071 Uiso 1 1 calc R U . . .
C9 C 0.3342(4) 0.0462(8) 0.8594(7) 0.068(2) Uani 1 1 d . . . . .
H9A H 0.3113 0.0602 0.8086 0.102 Uiso 1 1 calc R U . . .
H9B H 0.3505 0.1095 0.8791 0.102 Uiso 1 1 calc R U . . .
H9C H 0.3608 -0.0022 0.8408 0.102 Uiso 1 1 calc R U . . .
C4 C 0.2500 0.2500 0.6765(7) 0.045(3) Uani 1 2 d S T P . .
H4A H 0.2500 0.2500 0.6126 0.054 Uiso 1 2 calc R U P . .
C3 C 0.2286(3) 0.1694(5) 0.7222(4) 0.0361(13) Uani 1 1 d . . . . .
H3A H 0.2132 0.1146 0.6904 0.043 Uiso 1 1 calc R U . . .
I1 I 0.24251(5) 0.35117(9) 1.18940(6) 0.0474(3) Uani 0.5 1 d . . P A -1
O2 O 0.2757(5) 0.0926(10) 1.1840(7) 0.052(3) Uani 0.5 1 d . . P A -1
C12 C 0.2649(5) 0.1471(9) 1.1270(9) 0.030(2) Uani 0.5 1 d . . P A -1
Mo1 Mo 0.2500 0.2500 1.01981(3) 0.0287(2) Uani 1 2 d S T P . .


_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
P1 N1 1.685(5) . ?
P1 C8 1.853(8) . ?
P1 C5 1.858(6) . ?
P1 Mo1 2.5215(16) . ?
C11 O1 1.143(9) . ?
C11 Mo1 2.027(7) . ?
C2 C1 1.395(7) . ?
C2 C3 1.403(8) . ?
C2 N1 1.420(7) . ?
C1 C2 1.395(7) 14 ?
C1 Mo1 2.271(9) . ?
N1 H1A 0.8800 . ?
C5 C6 1.528(9) . ?
C5 C7 1.536(10) . ?
C5 H5A 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C10 C8 1.535(13) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8 C9 1.432(13) . ?
C8 H8A 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C4 C3 1.378(8) . ?
C4 C3 1.378(8) 14 ?
C4 H4A 0.9500 . ?
C3 H3A 0.9500 . ?
I1 Mo1 2.8583(10) . ?
O2 C12 1.145(17) . ?
C12 Mo1 2.128(12) . ?
Mo1 C11 2.028(7) 14 ?
Mo1 P1 2.5215(16) 14 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 P1 C8 104.9(4) . . ?
N1 P1 C5 102.8(3) . . ?
C8 P1 C5 102.6(4) . . ?
N1 P1 Mo1 102.65(18) . . ?
C8 P1 Mo1 118.4(3) . . ?
C5 P1 Mo1 123.0(2) . . ?
O1 C11 Mo1 177.3(7) . . ?
C1 C2 C3 123.5(6) . . ?
C1 C2 N1 116.9(6) . . ?
C3 C2 N1 119.6(5) . . ?
C2 C1 C2 114.9(8) 14 . ?
C2 C1 Mo1 122.6(4) 14 . ?
C2 C1 Mo1 122.6(4) . . ?
C2 N1 P1 111.3(4) . . ?
C2 N1 H1A 124.3 . . ?
P1 N1 H1A 124.3 . . ?
C6 C5 C7 110.1(7) . . ?
C6 C5 P1 112.6(5) . . ?
C7 C5 P1 112.2(4) . . ?
C6 C5 H5A 107.2 . . ?
C7 C5 H5A 107.2 . . ?
P1 C5 H5A 107.2 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C8 C10 112.8(8) . . ?
C9 C8 P1 116.8(7) . . ?
C10 C8 P1 112.2(6) . . ?
C9 C8 H8A 104.5 . . ?
C10 C8 H8A 104.5 . . ?
P1 C8 H8A 104.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C4 C3 121.0(9) . 14 ?
C3 C4 H4A 119.5 . . ?
C3 C4 H4A 119.5 14 . ?
C4 C3 C2 118.5(7) . . ?
C4 C3 H3A 120.7 . . ?
C2 C3 H3A 120.7 . . ?
O2 C12 Mo1 176.4(12) . . ?
C11 Mo1 C11 173.5(4) . 14 ?
C11 Mo1 C12 102.2(4) . . ?
C11 Mo1 C12 82.7(4) 14 . ?
C11 Mo1 C1 86.8(2) . . ?
C11 Mo1 C1 86.8(2) 14 . ?
C12 Mo1 C1 138.5(3) . . ?
C11 Mo1 P1 84.61(16) . . ?
C11 Mo1 P1 93.19(17) 14 . ?
C12 Mo1 P1 70.4(3) . . ?
C1 Mo1 P1 70.32(4) . . ?
C11 Mo1 P1 93.19(17) . 14 ?
C11 Mo1 P1 84.62(16) 14 14 ?
C12 Mo1 P1 147.2(3) . 14 ?
C1 Mo1 P1 70.32(4) . 14 ?
P1 Mo1 P1 140.63(7) . 14 ?
C11 Mo1 I1 89.5(2) . . ?
C11 Mo1 I1 96.3(2) 14 . ?
C12 Mo1 I1 69.4(3) . . ?
C1 Mo1 I1 151.89(2) . . ?
P1 Mo1 I1 137.01(4) . . ?
P1 Mo1 I1 82.11(4) 14 . ?

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
C3 C2 C1 C2 -1.4(5) . . . 14 ?
N1 C2 C1 C2 175.7(6) . . . 14 ?
C3 C2 C1 Mo1 178.6(5) . . . . ?
N1 C2 C1 Mo1 -4.3(6) . . . . ?
C1 C2 N1 P1 -28.1(6) . . . . ?
C3 C2 N1 P1 149.1(5) . . . . ?
C8 P1 N1 C2 -82.8(5) . . . . ?
C5 P1 N1 C2 170.2(4) . . . . ?
Mo1 P1 N1 C2 41.6(4) . . . . ?
N1 P1 C5 C6 47.8(6) . . . . ?
C8 P1 C5 C6 -60.9(6) . . . . ?
Mo1 P1 C5 C6 162.4(5) . . . . ?
N1 P1 C5 C7 -77.0(7) . . . . ?
C8 P1 C5 C7 174.2(7) . . . . ?
Mo1 P1 C5 C7 37.5(7) . . . . ?
N1 P1 C8 C9 50.7(9) . . . . ?
C5 P1 C8 C9 157.8(8) . . . . ?
Mo1 P1 C8 C9 -63.0(9) . . . . ?
N1 P1 C8 C10 -176.8(6) . . . . ?
C5 P1 C8 C10 -69.7(7) . . . . ?
Mo1 P1 C8 C10 69.5(7) . . . . ?
C3 C4 C3 C2 -1.3(5) 14 . . . ?
C1 C2 C3 C4 2.7(10) . . . . ?
N1 C2 C3 C4 -174.3(5) . . . . ?

_refine_diff_density_max         0.966
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.101


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane, hexane'
_chemical_properties_physical    Air-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_MoI3Na
_database_code_depnum_ccdc_archive 'CCDC 2255261'
loop_
_audit_author_name
_audit_author_address
'Qian LIAO'
;Dalian University of Technology
China
;
_audit_update_record             
;
2023-04-11 deposited with the CCDC.	2023-05-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C18H33I3MoN2P2,NaC14H28O6,C4H8O
_chemical_formula_sum            'C36 H69 I3 Mo N2 Na O7 P2'
_chemical_formula_weight         1203.50

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'
I I -0.3257 6.8362 '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'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.1871(3)
_cell_length_b                   18.9167(5)
_cell_length_c                   22.6936(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4802.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9840
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      66.58

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_F_000             2388
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    18.437
_shelx_estimated_absorpt_T_min   0.216
_shelx_estimated_absorpt_T_max   0.320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4907
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73210
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.041
_diffrn_reflns_theta_max         66.598
_diffrn_reflns_theta_full        66.598
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8405
_reflns_number_gt                8206
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.797
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0305P)²+1.6459P] 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 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.026(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8405
_refine_ls_number_parameters     507
_refine_ls_number_restraints     183
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0220
_refine_ls_wR_factor_ref         0.0561
_refine_ls_wR_factor_gt          0.0557
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
I1 I 0.53802(3) 0.77268(2) 0.37414(2) 0.02900(8) Uani 1 1 d . . . . .
I2 I 0.49786(3) 0.90610(2) 0.23975(2) 0.03198(8) Uani 1 1 d . . . . .
I3 I 0.73547(3) 0.78569(2) 0.14889(2) 0.03085(8) Uani 1 1 d . . . . .
Mo1 Mo 0.63564(3) 0.78012(2) 0.26150(2) 0.01915(8) Uani 1 1 d . . . . .
P1 P 0.82926(11) 0.82962(6) 0.30260(5) 0.0236(2) Uani 1 1 d . . . . .
P2 P 0.49413(11) 0.68208(6) 0.23029(5) 0.0238(2) Uani 1 1 d . . . . .
N2 N 0.5701(4) 0.6105(2) 0.25399(18) 0.0252(9) Uani 1 1 d . . . . .
H2A H 0.5363 0.5686 0.2526 0.030 Uiso 1 1 calc R U . . .
C1 C 0.7355(4) 0.6857(2) 0.28226(19) 0.0204(9) Uani 1 1 d . . . . .
C6 C 0.6874(4) 0.6175(2) 0.2760(2) 0.0208(9) Uani 1 1 d . . . . .
N1 N 0.9069(4) 0.7546(2) 0.31464(19) 0.0273(9) Uani 1 1 d . . . . .
H1A H 0.9812 0.7568 0.3273 0.033 Uiso 1 1 calc R U . . .
C5 C 0.7499(4) 0.5563(2) 0.2914(2) 0.0236(9) Uani 1 1 d . . . . .
H5A H 0.7129 0.5113 0.2882 0.028 Uiso 1 1 calc R U . . .
C13 C 0.3490(5) 0.6733(3) 0.2680(3) 0.0393(13) Uani 1 1 d . . . . .
H13A H 0.3699 0.6765 0.3108 0.047 Uiso 1 1 calc R U . . .
C4 C 0.8661(5) 0.5621(3) 0.3112(2) 0.0288(11) Uani 1 1 d . . . . .
H4A H 0.9099 0.5205 0.3205 0.035 Uiso 1 1 calc R U . . .
C3 C 0.9197(4) 0.6279(3) 0.3177(2) 0.0262(10) Uani 1 1 d . . . . .
H3A H 1.0002 0.6316 0.3308 0.031 Uiso 1 1 calc R U . . .
C16 C 0.4744(5) 0.6674(3) 0.1499(3) 0.0354(12) Uani 1 1 d . . . . .
H16A H 0.5571 0.6684 0.1331 0.042 Uiso 1 1 calc R U . . .
C2 C 0.8534(4) 0.6886(2) 0.3046(2) 0.0215(9) Uani 1 1 d . . . . .
C7 C 0.8200(5) 0.8737(3) 0.3754(3) 0.0340(12) Uani 1 1 d . . . . .
H7A H 0.7753 0.8400 0.4012 0.041 Uiso 1 1 calc R U . . .
C9 C 0.7434(6) 0.9400(3) 0.3730(3) 0.0461(15) Uani 1 1 d . . . . .
H9A H 0.6684 0.9295 0.3525 0.069 Uiso 1 1 calc R U . . .
H9B H 0.7258 0.9559 0.4132 0.069 Uiso 1 1 calc R U . . .
H9C H 0.7865 0.9772 0.3519 0.069 Uiso 1 1 calc R U . . .
C11 C 1.0559(5) 0.8904(3) 0.2711(3) 0.0417(14) Uani 1 1 d . . . . .
H11A H 1.0896 0.8450 0.2836 0.063 Uiso 1 1 calc R U . . .
H11B H 1.1030 0.9094 0.2383 0.063 Uiso 1 1 calc R U . . .
H11C H 1.0579 0.9237 0.3042 0.063 Uiso 1 1 calc R U . . .
C17 C 0.4092(7) 0.7285(4) 0.1203(3) 0.0566(18) Uani 1 1 d . . . . .
H17A H 0.4445 0.7733 0.1330 0.085 Uiso 1 1 calc R U . . .
H17B H 0.4166 0.7241 0.0774 0.085 Uiso 1 1 calc R U . . .
H17C H 0.3245 0.7273 0.1313 0.085 Uiso 1 1 calc R U . . .
O7 O 0.7615(7) 0.3863(3) 0.4701(3) 0.087(2) Uani 1 1 d . U . . .
C33 C 0.806(5) 0.331(4) 0.493(4) 0.086(4) Uani 0.272(13) 1 d D U P A 1
H33A H 0.7580 0.2894 0.4824 0.103 Uiso 0.272(13) 1 calc R U P A 1
H33B H 0.8047 0.3358 0.5369 0.103 Uiso 0.272(13) 1 calc R U P A 1
C34 C 0.931(4) 0.321(2) 0.473(2) 0.090(4) Uani 0.272(13) 1 d D U P A 1
H34A H 0.9837 0.3133 0.5078 0.108 Uiso 0.272(13) 1 calc R U P A 1
H34B H 0.9359 0.2792 0.4474 0.108 Uiso 0.272(13) 1 calc R U P A 1
C35 C 0.969(3) 0.3821(19) 0.4422(17) 0.091(4) Uani 0.272(13) 1 d D U P A 1
H35A H 0.9861 0.3702 0.4006 0.109 Uiso 0.272(13) 1 calc R U P A 1
H35B H 1.0416 0.4022 0.4603 0.109 Uiso 0.272(13) 1 calc R U P A 1
C36 C 0.872(4) 0.4317(19) 0.4456(18) 0.089(4) Uani 0.272(13) 1 d D U P A 1
H36A H 0.8537 0.4516 0.4062 0.107 Uiso 0.272(13) 1 calc R U P A 1
H36B H 0.8917 0.4709 0.4728 0.107 Uiso 0.272(13) 1 calc R U P A 1
C33' C 0.8325(19) 0.3284(14) 0.4924(13) 0.084(3) Uani 0.728(13) 1 d D U P A 2
H33C H 0.7874 0.2835 0.4897 0.101 Uiso 0.728(13) 1 calc R U P A 2
H33D H 0.8541 0.3367 0.5341 0.101 Uiso 0.728(13) 1 calc R U P A 2
C34' C 0.9419(18) 0.3251(10) 0.4552(7) 0.091(3) Uani 0.728(13) 1 d D U P A 2
H34C H 1.0070 0.3535 0.4728 0.109 Uiso 0.728(13) 1 calc R U P A 2
H34D H 0.9696 0.2756 0.4508 0.109 Uiso 0.728(13) 1 calc R U P A 2
C35' C 0.9071(15) 0.3532(9) 0.4003(6) 0.091(3) Uani 0.728(13) 1 d D U P A 2
H35C H 0.8885 0.3146 0.3724 0.109 Uiso 0.728(13) 1 calc R U P A 2
H35D H 0.9725 0.3822 0.3835 0.109 Uiso 0.728(13) 1 calc R U P A 2
C36' C 0.8017(14) 0.3967(7) 0.4101(5) 0.077(3) Uani 0.728(13) 1 d D U P A 2
H36C H 0.8213 0.4472 0.4035 0.092 Uiso 0.728(13) 1 calc R U P A 2
H36D H 0.7376 0.3831 0.3822 0.092 Uiso 0.728(13) 1 calc R U P A 2
C10 C 0.9281(5) 0.8798(3) 0.2514(3) 0.0347(12) Uani 1 1 d . . . . .
H10A H 0.9337 0.8497 0.2153 0.042 Uiso 1 1 calc R U . . .
C12 C 0.8676(5) 0.9478(3) 0.2311(3) 0.0431(15) Uani 1 1 d . . . . .
H12A H 0.7853 0.9375 0.2189 0.065 Uiso 1 1 calc R U . . .
H12B H 0.8667 0.9820 0.2635 0.065 Uiso 1 1 calc R U . . .
H12C H 0.9118 0.9677 0.1977 0.065 Uiso 1 1 calc R U . . .
C15 C 0.2860(6) 0.6035(4) 0.2628(4) 0.0534(17) Uani 1 1 d . . . . .
H15A H 0.3431 0.5651 0.2695 0.080 Uiso 1 1 calc R U . . .
H15B H 0.2220 0.6009 0.2922 0.080 Uiso 1 1 calc R U . . .
H15C H 0.2517 0.5990 0.2232 0.080 Uiso 1 1 calc R U . . .
C18 C 0.4229(6) 0.5961(4) 0.1314(3) 0.0478(15) Uani 1 1 d . . . . .
H18A H 0.4668 0.5581 0.1513 0.072 Uiso 1 1 calc R U . . .
H18B H 0.3383 0.5938 0.1426 0.072 Uiso 1 1 calc R U . . .
H18C H 0.4304 0.5906 0.0887 0.072 Uiso 1 1 calc R U . . .
C14 C 0.2662(6) 0.7352(4) 0.2581(4) 0.060(2) Uani 1 1 d . . . . .
H14A H 0.3112 0.7794 0.2619 0.090 Uiso 1 1 calc R U . . .
H14B H 0.2317 0.7322 0.2185 0.090 Uiso 1 1 calc R U . . .
H14C H 0.2020 0.7342 0.2874 0.090 Uiso 1 1 calc R U . . .
C8 C 0.9374(6) 0.8874(4) 0.4069(3) 0.0494(16) Uani 1 1 d . . . . .
H8A H 0.9848 0.8438 0.4078 0.074 Uiso 1 1 calc R U . . .
H8B H 0.9820 0.9243 0.3860 0.074 Uiso 1 1 calc R U . . .
H8C H 0.9213 0.9029 0.4474 0.074 Uiso 1 1 calc R U . . .
Na1 Na 0.6305(2) 0.46228(13) 0.51609(9) 0.0406(5) Uani 1 1 d D . . . .
O2 O 0.4347(5) 0.4704(3) 0.4748(2) 0.0652(15) Uani 1 1 d . . . . .
O3 O 0.5007(6) 0.3824(3) 0.5653(2) 0.0610(13) Uani 1 1 d . . . . .
O4 O 0.6529(5) 0.4738(3) 0.6202(2) 0.0529(11) Uani 1 1 d . . . . .
O5 O 0.7618(5) 0.5591(3) 0.5389(2) 0.0636(14) Uani 1 1 d . . . . .
O6 O 0.6302(6) 0.5425(4) 0.4385(3) 0.0775(18) Uani 1 1 d . . . . .
C23 C 0.3747(6) 0.4049(5) 0.4817(4) 0.075(3) Uani 1 1 d D . . . .
H23A H 0.4123 0.3684 0.4565 0.089 Uiso 1 1 calc R U . . .
H23B H 0.2899 0.4097 0.4700 0.089 Uiso 1 1 calc R U . . .
C24 C 0.3835(8) 0.3837(5) 0.5462(5) 0.072(3) Uani 1 1 d . . . . .
H24A H 0.3375 0.4176 0.5705 0.086 Uiso 1 1 calc R U . . .
H24B H 0.3477 0.3363 0.5516 0.086 Uiso 1 1 calc R U . . .
C25 C 0.5126(9) 0.3800(4) 0.6271(4) 0.065(2) Uani 1 1 d . . . . .
H25A H 0.5011 0.3308 0.6408 0.078 Uiso 1 1 calc R U . . .
H25B H 0.4498 0.4096 0.6454 0.078 Uiso 1 1 calc R U . . .
C26 C 0.6336(8) 0.4059(4) 0.6464(3) 0.0593(19) Uani 1 1 d D . . . .
H26A H 0.6367 0.4097 0.6899 0.071 Uiso 1 1 calc R U . . .
H26B H 0.6964 0.3725 0.6335 0.071 Uiso 1 1 calc R U . . .
C27 C 0.7681(8) 0.5008(5) 0.6329(3) 0.065(2) Uani 1 1 d D . . . .
H27A H 0.8304 0.4668 0.6204 0.077 Uiso 1 1 calc R U . . .
H27B H 0.7768 0.5094 0.6757 0.077 Uiso 1 1 calc R U . . .
C28 C 0.7804(8) 0.5694(5) 0.5992(4) 0.065(2) Uani 1 1 d . . . . .
H28A H 0.7216 0.6040 0.6143 0.078 Uiso 1 1 calc R U . . .
H28B H 0.8614 0.5891 0.6056 0.078 Uiso 1 1 calc R U . . .
C29 C 0.7299(9) 0.6196(5) 0.5064(5) 0.083(3) Uani 1 1 d . . . . .
H29A H 0.7948 0.6551 0.5088 0.099 Uiso 1 1 calc R U . . .
H29B H 0.6565 0.6408 0.5232 0.099 Uiso 1 1 calc R U . . .
C30 C 0.7088(9) 0.5997(5) 0.4433(4) 0.072(2) Uani 1 1 d . . . . .
H30A H 0.6753 0.6407 0.4219 0.087 Uiso 1 1 calc R U . . .
H30B H 0.7860 0.5872 0.4247 0.087 Uiso 1 1 calc R U . . .
C31 C 0.5212(9) 0.5583(5) 0.4139(3) 0.073(3) Uani 1 1 d . . . . .
H31A H 0.5318 0.5732 0.3724 0.088 Uiso 1 1 calc R U . . .
H31B H 0.4829 0.5975 0.4358 0.088 Uiso 1 1 calc R U . . .
C32 C 0.4414(9) 0.4910(6) 0.4169(3) 0.075(3) Uani 1 1 d . . . . .
H32A H 0.3605 0.5015 0.4015 0.090 Uiso 1 1 calc R U . . .
H32B H 0.4767 0.4527 0.3927 0.090 Uiso 1 1 calc R U . . .
O1 O 0.0988(4) 0.7264(3) 0.4114(2) 0.0557(11) Uani 1 1 d . U . . .
C19 C 0.0136(7) 0.6980(4) 0.4518(3) 0.0549(14) Uani 1 1 d . U . . .
H19A H -0.0656 0.6938 0.4327 0.066 Uiso 1 1 calc R U . . .
H19B H 0.0058 0.7293 0.4866 0.066 Uiso 1 1 calc R U . . .
C20 C 0.0582(9) 0.6257(6) 0.4705(4) 0.0753(18) Uani 1 1 d . U . . .
H20A H 0.0433 0.6172 0.5129 0.090 Uiso 1 1 calc R U . . .
H20B H 0.0199 0.5877 0.4472 0.090 Uiso 1 1 calc R U . . .
C21 C 0.1872(10) 0.6304(7) 0.4579(6) 0.099(2) Uani 1 1 d . U . . .
H21A H 0.2331 0.6310 0.4952 0.119 Uiso 1 1 calc R U . . .
H21B H 0.2131 0.5888 0.4346 0.119 Uiso 1 1 calc R U . . .
C22 C 0.2090(8) 0.6936(6) 0.4256(5) 0.085(2) Uani 1 1 d . U . . .
H22A H 0.2585 0.7263 0.4494 0.102 Uiso 1 1 calc R U . . .
H22B H 0.2533 0.6824 0.3890 0.102 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Mo1 2.7834(5) . ?
I2 Mo1 2.8808(5) . ?
I3 Mo1 2.7910(5) . ?
Mo1 C1 2.159(4) . ?
Mo1 P1 2.5375(12) . ?
Mo1 P2 2.5391(12) . ?
P1 N1 1.687(4) . ?
P1 C7 1.853(6) . ?
P1 C10 1.863(6) . ?
P2 N2 1.686(4) . ?
P2 C13 1.842(6) . ?
P2 C16 1.859(6) . ?
N2 C6 1.411(6) . ?
N2 H2A 0.8800 . ?
C1 C6 1.406(7) . ?
C1 C2 1.414(7) . ?
C6 C5 1.396(7) . ?
N1 C2 1.402(6) . ?
N1 H1A 0.8800 . ?
C5 C4 1.380(8) . ?
C5 H5A 0.9500 . ?
C13 C15 1.501(9) . ?
C13 C14 1.510(8) . ?
C13 H13A 1.0000 . ?
C4 C3 1.391(8) . ?
C4 H4A 0.9500 . ?
C3 C2 1.399(7) . ?
C3 H3A 0.9500 . ?
C16 C17 1.523(8) . ?
C16 C18 1.526(8) . ?
C16 H16A 1.0000 . ?
C7 C8 1.519(8) . ?
C7 C9 1.520(8) . ?
C7 H7A 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C10 1.511(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
O7 C33 1.27(5) . ?
O7 C33' 1.445(19) . ?
O7 C36' 1.447(11) . ?
O7 C36 1.60(4) . ?
O7 Na1 2.303(7) . ?
C33 C34 1.48(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.42(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.43(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C33' C34' 1.487(17) . ?
C33' H33C 0.9900 . ?
C33' H33D 0.9900 . ?
C34' C35' 1.410(19) . ?
C34' H34C 0.9900 . ?
C34' H34D 0.9900 . ?
C35' C36' 1.455(18) . ?
C35' H35C 0.9900 . ?
C35' H35D 0.9900 . ?
C36' H36C 0.9900 . ?
C36' H36D 0.9900 . ?
C10 C12 1.526(8) . ?
C10 H10A 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
Na1 O6 2.323(6) . ?
Na1 O3 2.374(6) . ?
Na1 O4 2.387(5) . ?
Na1 O2 2.387(6) . ?
Na1 O5 2.405(6) . ?
O2 C32 1.373(10) . ?
O2 C23 1.418(10) . ?
O3 C24 1.380(11) . ?
O3 C25 1.410(10) . ?
O4 C27 1.415(9) . ?
O4 C26 1.431(8) . ?
O5 C28 1.397(10) . ?
O5 C29 1.408(12) . ?
O6 C31 1.374(11) . ?
O6 C30 1.398(12) . ?
C23 C24 1.521(14) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.505(13) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.512(13) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.500(15) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.557(15) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
O1 C22 1.416(11) . ?
O1 C19 1.428(8) . ?
C19 C20 1.515(12) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.475(14) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.425(16) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?

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 P1 77.47(13) . . ?
C1 Mo1 P2 77.27(13) . . ?
P1 Mo1 P2 154.73(4) . . ?
C1 Mo1 I1 87.76(12) . . ?
P1 Mo1 I1 90.91(3) . . ?
P2 Mo1 I1 88.55(3) . . ?
C1 Mo1 I3 91.37(12) . . ?
P1 Mo1 I3 88.91(3) . . ?
P2 Mo1 I3 91.24(3) . . ?
I1 Mo1 I3 179.129(17) . . ?
C1 Mo1 I2 177.14(12) . . ?
P1 Mo1 I2 102.38(3) . . ?
P2 Mo1 I2 102.88(3) . . ?
I1 Mo1 I2 89.385(13) . . ?
I3 Mo1 I2 91.486(14) . . ?
N1 P1 C7 105.3(2) . . ?
N1 P1 C10 103.0(2) . . ?
C7 P1 C10 111.1(3) . . ?
N1 P1 Mo1 100.85(15) . . ?
C7 P1 Mo1 116.47(19) . . ?
C10 P1 Mo1 117.73(19) . . ?
N2 P2 C13 102.9(2) . . ?
N2 P2 C16 104.7(2) . . ?
C13 P2 C16 109.8(3) . . ?
N2 P2 Mo1 100.55(15) . . ?
C13 P2 Mo1 119.1(2) . . ?
C16 P2 Mo1 117.17(18) . . ?
C6 N2 P2 120.5(3) . . ?
C6 N2 H2A 119.8 . . ?
P2 N2 H2A 119.8 . . ?
C6 C1 C2 115.4(4) . . ?
C6 C1 Mo1 122.6(3) . . ?
C2 C1 Mo1 121.9(3) . . ?
C5 C6 C1 123.0(4) . . ?
C5 C6 N2 118.5(4) . . ?
C1 C6 N2 118.5(4) . . ?
C2 N1 P1 120.2(3) . . ?
C2 N1 H1A 119.9 . . ?
P1 N1 H1A 119.9 . . ?
C4 C5 C6 119.2(4) . . ?
C4 C5 H5A 120.4 . . ?
C6 C5 H5A 120.4 . . ?
C15 C13 C14 112.5(5) . . ?
C15 C13 P2 117.2(4) . . ?
C14 C13 P2 113.7(5) . . ?
C15 C13 H13A 103.9 . . ?
C14 C13 H13A 103.9 . . ?
P2 C13 H13A 103.9 . . ?
C5 C4 C3 120.8(5) . . ?
C5 C4 H4A 119.6 . . ?
C3 C4 H4A 119.6 . . ?
C4 C3 C2 118.9(5) . . ?
C4 C3 H3A 120.5 . . ?
C2 C3 H3A 120.5 . . ?
C17 C16 C18 111.6(5) . . ?
C17 C16 P2 112.1(5) . . ?
C18 C16 P2 116.5(4) . . ?
C17 C16 H16A 105.2 . . ?
C18 C16 H16A 105.2 . . ?
P2 C16 H16A 105.2 . . ?
C3 C2 N1 118.0(4) . . ?
C3 C2 C1 122.6(4) . . ?
N1 C2 C1 119.4(4) . . ?
C8 C7 C9 111.3(5) . . ?
C8 C7 P1 116.6(4) . . ?
C9 C7 P1 111.8(4) . . ?
C8 C7 H7A 105.3 . . ?
C9 C7 H7A 105.3 . . ?
P1 C7 H7A 105.3 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C33' O7 C36' 105.2(11) . . ?
C33 O7 C36 106(3) . . ?
C33 O7 Na1 125(3) . . ?
C33' O7 Na1 131.6(11) . . ?
C36' O7 Na1 122.6(6) . . ?
C36 O7 Na1 108.3(12) . . ?
O7 C33 C34 110(3) . . ?
O7 C33 H33A 109.6 . . ?
C34 C33 H33A 109.6 . . ?
O7 C33 H33B 109.6 . . ?
C34 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C35 C34 C33 109(3) . . ?
C35 C34 H34A 109.8 . . ?
C33 C34 H34A 109.8 . . ?
C35 C34 H34B 109.8 . . ?
C33 C34 H34B 109.8 . . ?
H34A C34 H34B 108.3 . . ?
C34 C35 C36 106(2) . . ?
C34 C35 H35A 110.5 . . ?
C36 C35 H35A 110.5 . . ?
C34 C35 H35B 110.5 . . ?
C36 C35 H35B 110.5 . . ?
H35A C35 H35B 108.6 . . ?
C35 C36 O7 104(2) . . ?
C35 C36 H36A 110.9 . . ?
O7 C36 H36A 110.9 . . ?
C35 C36 H36B 110.9 . . ?
O7 C36 H36B 110.9 . . ?
H36A C36 H36B 108.9 . . ?
O7 C33' C34' 106.6(13) . . ?
O7 C33' H33C 110.4 . . ?
C34' C33' H33C 110.4 . . ?
O7 C33' H33D 110.4 . . ?
C34' C33' H33D 110.4 . . ?
H33C C33' H33D 108.6 . . ?
C35' C34' C33' 105.0(15) . . ?
C35' C34' H34C 110.7 . . ?
C33' C34' H34C 110.7 . . ?
C35' C34' H34D 110.7 . . ?
C33' C34' H34D 110.7 . . ?
H34C C34' H34D 108.8 . . ?
C34' C35' C36' 107.6(11) . . ?
C34' C35' H35C 110.2 . . ?
C36' C35' H35C 110.2 . . ?
C34' C35' H35D 110.2 . . ?
C36' C35' H35D 110.2 . . ?
H35C C35' H35D 108.5 . . ?
O7 C36' C35' 108.5(10) . . ?
O7 C36' H36C 110.0 . . ?
C35' C36' H36C 110.0 . . ?
O7 C36' H36D 110.0 . . ?
C35' C36' H36D 110.0 . . ?
H36C C36' H36D 108.4 . . ?
C11 C10 C12 113.4(5) . . ?
C11 C10 P1 116.4(4) . . ?
C12 C10 P1 110.8(4) . . ?
C11 C10 H10A 105.0 . . ?
C12 C10 H10A 105.0 . . ?
P1 C10 H10A 105.0 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O7 Na1 O6 93.7(2) . . ?
O7 Na1 O3 101.9(2) . . ?
O6 Na1 O3 140.4(3) . . ?
O7 Na1 O4 116.0(2) . . ?
O6 Na1 O4 133.7(2) . . ?
O3 Na1 O4 69.93(19) . . ?
O7 Na1 O2 116.5(3) . . ?
O6 Na1 O2 70.1(2) . . ?
O3 Na1 O2 70.4(2) . . ?
O4 Na1 O2 118.7(2) . . ?
O7 Na1 O5 100.6(3) . . ?
O6 Na1 O5 70.5(2) . . ?
O3 Na1 O5 139.2(2) . . ?
O4 Na1 O5 69.68(19) . . ?
O2 Na1 O5 126.6(2) . . ?
C32 O2 C23 112.3(7) . . ?
C32 O2 Na1 110.1(5) . . ?
C23 O2 Na1 109.5(5) . . ?
C24 O3 C25 113.7(7) . . ?
C24 O3 Na1 115.0(5) . . ?
C25 O3 Na1 115.6(5) . . ?
C27 O4 C26 112.2(6) . . ?
C27 O4 Na1 109.3(4) . . ?
C26 O4 Na1 108.2(4) . . ?
C28 O5 C29 115.9(7) . . ?
C28 O5 Na1 114.1(5) . . ?
C29 O5 Na1 110.6(6) . . ?
C31 O6 C30 114.9(7) . . ?
C31 O6 Na1 116.8(5) . . ?
C30 O6 Na1 116.4(5) . . ?
O2 C23 C24 107.9(6) . . ?
O2 C23 H23A 110.1 . . ?
C24 C23 H23A 110.1 . . ?
O2 C23 H23B 110.1 . . ?
C24 C23 H23B 110.1 . . ?
H23A C23 H23B 108.4 . . ?
O3 C24 C23 111.6(7) . . ?
O3 C24 H24A 109.3 . . ?
C23 C24 H24A 109.3 . . ?
O3 C24 H24B 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
O3 C25 C26 111.3(6) . . ?
O3 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
O3 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
O4 C26 C25 107.9(5) . . ?
O4 C26 H26A 110.1 . . ?
C25 C26 H26A 110.1 . . ?
O4 C26 H26B 110.1 . . ?
C25 C26 H26B 110.1 . . ?
H26A C26 H26B 108.4 . . ?
O4 C27 C28 106.9(6) . . ?
O4 C27 H27A 110.3 . . ?
C28 C27 H27A 110.3 . . ?
O4 C27 H27B 110.3 . . ?
C28 C27 H27B 110.3 . . ?
H27A C27 H27B 108.6 . . ?
O5 C28 C27 111.2(7) . . ?
O5 C28 H28A 109.4 . . ?
C27 C28 H28A 109.4 . . ?
O5 C28 H28B 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
O5 C29 C30 109.6(7) . . ?
O5 C29 H29A 109.8 . . ?
C30 C29 H29A 109.8 . . ?
O5 C29 H29B 109.8 . . ?
C30 C29 H29B 109.8 . . ?
H29A C29 H29B 108.2 . . ?
O6 C30 C29 111.6(7) . . ?
O6 C30 H30A 109.3 . . ?
C29 C30 H30A 109.3 . . ?
O6 C30 H30B 109.3 . . ?
C29 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
O6 C31 C32 108.2(7) . . ?
O6 C31 H31A 110.0 . . ?
C32 C31 H31A 110.0 . . ?
O6 C31 H31B 110.0 . . ?
C32 C31 H31B 110.0 . . ?
H31A C31 H31B 108.4 . . ?
O2 C32 C31 107.7(6) . . ?
O2 C32 H32A 110.2 . . ?
C31 C32 H32A 110.2 . . ?
O2 C32 H32B 110.2 . . ?
C31 C32 H32B 110.2 . . ?
H32A C32 H32B 108.5 . . ?
C22 O1 C19 105.7(6) . . ?
O1 C19 C20 107.4(6) . . ?
O1 C19 H19A 110.2 . . ?
C20 C19 H19A 110.2 . . ?
O1 C19 H19B 110.2 . . ?
C20 C19 H19B 110.2 . . ?
H19A C19 H19B 108.5 . . ?
C21 C20 C19 102.3(9) . . ?
C21 C20 H20A 111.3 . . ?
C19 C20 H20A 111.3 . . ?
C21 C20 H20B 111.3 . . ?
C19 C20 H20B 111.3 . . ?
H20A C20 H20B 109.2 . . ?
C22 C21 C20 108.5(9) . . ?
C22 C21 H21A 110.0 . . ?
C20 C21 H21A 110.0 . . ?
C22 C21 H21B 110.0 . . ?
C20 C21 H21B 110.0 . . ?
H21A C21 H21B 108.4 . . ?
O1 C22 C21 109.6(8) . . ?
O1 C22 H22A 109.8 . . ?
C21 C22 H22A 109.8 . . ?
O1 C22 H22B 109.8 . . ?
C21 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?

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
C13 P2 N2 C6 -130.9(4) . . . . ?
C16 P2 N2 C6 114.4(4) . . . . ?
Mo1 P2 N2 C6 -7.6(4) . . . . ?
C2 C1 C6 C5 0.8(7) . . . . ?
Mo1 C1 C6 C5 -177.6(3) . . . . ?
C2 C1 C6 N2 180.0(4) . . . . ?
Mo1 C1 C6 N2 1.6(6) . . . . ?
P2 N2 C6 C5 -175.6(3) . . . . ?
P2 N2 C6 C1 5.1(6) . . . . ?
C7 P1 N1 C2 117.8(4) . . . . ?
C10 P1 N1 C2 -125.8(4) . . . . ?
Mo1 P1 N1 C2 -3.7(4) . . . . ?
C1 C6 C5 C4 -2.9(7) . . . . ?
N2 C6 C5 C4 177.9(4) . . . . ?
N2 P2 C13 C15 -51.0(6) . . . . ?
C16 P2 C13 C15 60.0(6) . . . . ?
Mo1 P2 C13 C15 -161.0(5) . . . . ?
N2 P2 C13 C14 175.1(5) . . . . ?
C16 P2 C13 C14 -73.9(6) . . . . ?
Mo1 P2 C13 C14 65.1(6) . . . . ?
C6 C5 C4 C3 2.0(8) . . . . ?
C5 C4 C3 C2 0.9(8) . . . . ?
N2 P2 C16 C17 -178.7(4) . . . . ?
C13 P2 C16 C17 71.5(5) . . . . ?
Mo1 P2 C16 C17 -68.3(5) . . . . ?
N2 P2 C16 C18 51.0(5) . . . . ?
C13 P2 C16 C18 -58.8(5) . . . . ?
Mo1 P2 C16 C18 161.3(4) . . . . ?
C4 C3 C2 N1 176.4(5) . . . . ?
C4 C3 C2 C1 -3.1(7) . . . . ?
P1 N1 C2 C3 -177.3(4) . . . . ?
P1 N1 C2 C1 2.3(6) . . . . ?
C6 C1 C2 C3 2.2(7) . . . . ?
Mo1 C1 C2 C3 -179.3(4) . . . . ?
C6 C1 C2 N1 -177.3(4) . . . . ?
Mo1 C1 C2 N1 1.1(6) . . . . ?
N1 P1 C7 C8 54.9(5) . . . . ?
C10 P1 C7 C8 -55.9(6) . . . . ?
Mo1 P1 C7 C8 165.6(4) . . . . ?
N1 P1 C7 C9 -175.4(4) . . . . ?
C10 P1 C7 C9 73.8(5) . . . . ?
Mo1 P1 C7 C9 -64.7(5) . . . . ?
C36 O7 C33 C34 -17(8) . . . . ?
Na1 O7 C33 C34 -144(4) . . . . ?
O7 C33 C34 C35 10(9) . . . . ?
C33 C34 C35 C36 3(7) . . . . ?
C34 C35 C36 O7 -12(5) . . . . ?
C33 O7 C36 C35 19(6) . . . . ?
Na1 O7 C36 C35 155(3) . . . . ?
C36' O7 C33' C34' 22(3) . . . . ?
Na1 O7 C33' C34' -149.6(14) . . . . ?
O7 C33' C34' C35' -27(3) . . . . ?
C33' C34' C35' C36' 22(3) . . . . ?
C33' O7 C36' C35' -9(2) . . . . ?
Na1 O7 C36' C35' 163.7(10) . . . . ?
C34' C35' C36' O7 -9(2) . . . . ?
N1 P1 C10 C11 -53.2(5) . . . . ?
C7 P1 C10 C11 59.0(5) . . . . ?
Mo1 P1 C10 C11 -163.0(4) . . . . ?
N1 P1 C10 C12 175.3(4) . . . . ?
C7 P1 C10 C12 -72.5(5) . . . . ?
Mo1 P1 C10 C12 65.4(5) . . . . ?
C32 O2 C23 C24 174.4(8) . . . . ?
Na1 O2 C23 C24 51.6(8) . . . . ?
C25 O3 C24 C23 165.6(7) . . . . ?
Na1 O3 C24 C23 29.1(8) . . . . ?
O2 C23 C24 O3 -54.6(10) . . . . ?
C24 O3 C25 C26 -158.5(7) . . . . ?
Na1 O3 C25 C26 -22.3(8) . . . . ?
C27 O4 C26 C25 -176.3(6) . . . . ?
Na1 O4 C26 C25 -55.7(6) . . . . ?
O3 C25 C26 O4 52.5(9) . . . . ?
C26 O4 C27 C28 175.8(6) . . . . ?
Na1 O4 C27 C28 55.7(7) . . . . ?
C29 O5 C28 C27 158.7(7) . . . . ?
Na1 O5 C28 C27 28.5(9) . . . . ?
O4 C27 C28 O5 -56.7(9) . . . . ?
C28 O5 C29 C30 -177.9(7) . . . . ?
Na1 O5 C29 C30 -46.1(8) . . . . ?
C31 O6 C30 C29 112.2(9) . . . . ?
Na1 O6 C30 C29 -29.7(10) . . . . ?
O5 C29 C30 O6 50.9(11) . . . . ?
C30 O6 C31 C32 -175.2(7) . . . . ?
Na1 O6 C31 C32 -33.4(9) . . . . ?
C23 O2 C32 C31 -173.5(7) . . . . ?
Na1 O2 C32 C31 -51.1(8) . . . . ?
O6 C31 C32 O2 56.6(9) . . . . ?
C22 O1 C19 C20 -26.1(9) . . . . ?
O1 C19 C20 C21 21.9(10) . . . . ?
C19 C20 C21 C22 -9.6(13) . . . . ?
C19 O1 C22 C21 20.1(12) . . . . ?
C20 C21 C22 O1 -6.0(15) . . . . ?

_refine_diff_density_max         0.832
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.076



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF, diethylether'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_MoNPMe2Ph
_database_code_depnum_ccdc_archive 'CCDC 2255257'
loop_
_audit_author_name
_audit_author_address
'Qian LIAO'
;Dalian University of Technology
China
;
_audit_update_record             
;
2023-04-11 deposited with the CCDC.	2023-05-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C26H44MoIN3P3,I
_chemical_formula_sum            'C26 H44 I2 Mo N3 P3'
_chemical_formula_weight         841.29

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'
P P 0.1023 0.0942 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.0447(19)
_cell_length_b                   12.5657(13)
_cell_length_c                   16.0127(17)
_cell_angle_alpha                90
_cell_angle_beta                 105.891(2)
_cell_angle_gamma                90
_cell_volume                     3298.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    1917
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      24.23

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_F_000             1656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.036
_exptl_absorpt_coefficient_mu    2.434
_shelx_estimated_absorpt_T_min   0.688
_shelx_estimated_absorpt_T_max   0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4917
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25483
_diffrn_reflns_av_unetI/netI     0.0733
_diffrn_reflns_av_R_equivalents  0.0991
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.240
_diffrn_reflns_theta_max         24.414
_diffrn_reflns_theta_full        24.414
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5427
_reflns_number_gt                4117
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0491P)²+18.2406P] 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_number_reflns         5427
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1261
_refine_ls_wR_factor_gt          0.1123
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
I1 I 0.90965(3) 0.38035(4) 0.78933(3) 0.02087(15) Uani 1 1 d . . . . .
I2 I 0.63870(3) 0.86767(4) 0.50862(3) 0.02479(16) Uani 1 1 d . . . . .
Mo1 Mo 0.79350(4) 0.38142(5) 0.63071(4) 0.01405(17) Uani 1 1 d . . . . .
P3 P 0.61230(12) 0.27040(15) 0.62504(13) 0.0174(4) Uani 1 1 d . . . . .
P1 P 0.86767(12) 0.25108(15) 0.56833(13) 0.0170(4) Uani 1 1 d . . . . .
P2 P 0.77282(12) 0.57445(15) 0.64398(12) 0.0177(4) Uani 1 1 d . . . . .
N3 N 0.7046(4) 0.3136(5) 0.6389(4) 0.0170(14) Uani 1 1 d . . . . .
N2 N 0.7341(4) 0.6114(5) 0.5401(4) 0.0251(16) Uani 1 1 d . . . . .
H2A H 0.7058 0.6704 0.5260 0.030 Uiso 1 1 calc R U . . .
N1 N 0.8349(4) 0.2777(5) 0.4606(4) 0.0246(16) Uani 1 1 d . . . . .
H1A H 0.8408 0.2321 0.4211 0.029 Uiso 1 1 calc R U . . .
C16 C 0.8644(4) 0.6571(6) 0.6850(5) 0.0180(17) Uani 1 1 d . . . . .
H16A H 0.8936 0.6302 0.7441 0.022 Uiso 1 1 calc R U . . .
C10 C 0.9802(4) 0.2563(6) 0.5976(5) 0.0192(17) Uani 1 1 d . . . . .
H10A H 1.0002 0.2422 0.6613 0.023 Uiso 1 1 calc R U . . .
C1 C 0.7821(4) 0.4421(6) 0.5038(5) 0.0171(16) Uani 1 1 d . . . . .
C13 C 0.6998(5) 0.6269(6) 0.6987(5) 0.0228(18) Uani 1 1 d . . . . .
H13A H 0.6961 0.7056 0.6890 0.027 Uiso 1 1 calc R U . . .
C2 C 0.7494(5) 0.5434(6) 0.4773(5) 0.0199(17) Uani 1 1 d . . . . .
C7 C 0.8350(5) 0.1143(6) 0.5806(5) 0.0244(18) Uani 1 1 d . . . . .
H7A H 0.7757 0.1174 0.5778 0.029 Uiso 1 1 calc R U . . .
C20 C 0.6074(5) 0.1296(6) 0.6169(6) 0.0282(19) Uani 1 1 d . . . . .
H20A H 0.5509 0.1062 0.6086 0.042 Uiso 1 1 calc R U . . .
H20B H 0.6264 0.1067 0.5673 0.042 Uiso 1 1 calc R U . . .
H20C H 0.6421 0.0981 0.6703 0.042 Uiso 1 1 calc R U . . .
C22 C 0.6363(5) 0.3317(7) 0.7959(5) 0.0268(19) Uani 1 1 d . . . . .
H22A H 0.6929 0.3241 0.8010 0.032 Uiso 1 1 calc R U . . .
C3 C 0.7324(5) 0.5779(6) 0.3899(5) 0.0250(19) Uani 1 1 d . . . . .
H3A H 0.7105 0.6468 0.3736 0.030 Uiso 1 1 calc R U . . .
C19 C 0.5474(5) 0.3264(6) 0.5288(5) 0.0251(18) Uani 1 1 d . . . . .
H19A H 0.4917 0.3002 0.5207 0.038 Uiso 1 1 calc R U . . .
H19B H 0.5480 0.4041 0.5339 0.038 Uiso 1 1 calc R U . . .
H19C H 0.5668 0.3057 0.4789 0.038 Uiso 1 1 calc R U . . .
C15 C 0.7317(6) 0.6078(7) 0.7965(5) 0.039(2) Uani 1 1 d . . . . .
H15A H 0.7864 0.6383 0.8178 0.059 Uiso 1 1 calc R U . . .
H15B H 0.6950 0.6418 0.8262 0.059 Uiso 1 1 calc R U . . .
H15C H 0.7339 0.5312 0.8081 0.059 Uiso 1 1 calc R U . . .
C14 C 0.6143(5) 0.5807(7) 0.6623(6) 0.033(2) Uani 1 1 d . . . . .
H14A H 0.5957 0.5942 0.5997 0.050 Uiso 1 1 calc R U . . .
H14B H 0.6157 0.5039 0.6729 0.050 Uiso 1 1 calc R U . . .
H14C H 0.5768 0.6145 0.6909 0.050 Uiso 1 1 calc R U . . .
C12 C 1.0072(5) 0.3678(7) 0.5824(6) 0.035(2) Uani 1 1 d . . . . .
H12A H 0.9809 0.4193 0.6120 0.053 Uiso 1 1 calc R U . . .
H12B H 1.0666 0.3733 0.6055 0.053 Uiso 1 1 calc R U . . .
H12C H 0.9917 0.3829 0.5200 0.053 Uiso 1 1 calc R U . . .
C6 C 0.7975(4) 0.3778(6) 0.4384(5) 0.0189(17) Uani 1 1 d . . . . .
C18 C 0.8484(5) 0.7750(6) 0.6932(6) 0.031(2) Uani 1 1 d . . . . .
H18A H 0.8122 0.7847 0.7307 0.046 Uiso 1 1 calc R U . . .
H18B H 0.9002 0.8117 0.7187 0.046 Uiso 1 1 calc R U . . .
H18C H 0.8226 0.8046 0.6356 0.046 Uiso 1 1 calc R U . . .
C21 C 0.5786(5) 0.3086(6) 0.7168(5) 0.0205(18) Uani 1 1 d . . . . .
C17 C 0.9211(6) 0.6408(7) 0.6264(7) 0.045(3) Uani 1 1 d . . . . .
H17A H 0.9311 0.5645 0.6214 0.067 Uiso 1 1 calc R U . . .
H17B H 0.8954 0.6701 0.5687 0.067 Uiso 1 1 calc R U . . .
H17C H 0.9730 0.6772 0.6517 0.067 Uiso 1 1 calc R U . . .
C11 C 1.0200(5) 0.1741(7) 0.5523(5) 0.0260(19) Uani 1 1 d . . . . .
H11A H 1.0017 0.1027 0.5630 0.039 Uiso 1 1 calc R U . . .
H11B H 1.0046 0.1882 0.4898 0.039 Uiso 1 1 calc R U . . .
H11C H 1.0795 0.1785 0.5752 0.039 Uiso 1 1 calc R U . . .
C24 C 0.5271(6) 0.3771(7) 0.8583(6) 0.034(2) Uani 1 1 d . . . . .
H24A H 0.5095 0.4037 0.9057 0.041 Uiso 1 1 calc R U . . .
C23 C 0.6110(5) 0.3651(7) 0.8659(5) 0.033(2) Uani 1 1 d . . . . .
H23A H 0.6501 0.3801 0.9194 0.040 Uiso 1 1 calc R U . . .
C5 C 0.7801(5) 0.4099(7) 0.3509(5) 0.0253(19) Uani 1 1 d . . . . .
H5A H 0.7901 0.3638 0.3080 0.030 Uiso 1 1 calc R U . . .
C9 C 0.8803(6) 0.0731(7) 0.6726(5) 0.035(2) Uani 1 1 d . . . . .
H9A H 0.8740 0.1246 0.7162 0.053 Uiso 1 1 calc R U . . .
H9B H 0.8571 0.0045 0.6828 0.053 Uiso 1 1 calc R U . . .
H9C H 0.9383 0.0641 0.6767 0.053 Uiso 1 1 calc R U . . .
C4 C 0.7482(5) 0.5103(6) 0.3294(5) 0.028(2) Uani 1 1 d . . . . .
H4A H 0.7368 0.5332 0.2707 0.034 Uiso 1 1 calc R U . . .
C8 C 0.8437(5) 0.0351(6) 0.5105(6) 0.032(2) Uani 1 1 d . . . . .
H8A H 0.8147 0.0625 0.4531 0.048 Uiso 1 1 calc R U . . .
H8B H 0.9015 0.0259 0.5139 0.048 Uiso 1 1 calc R U . . .
H8C H 0.8203 -0.0337 0.5200 0.048 Uiso 1 1 calc R U . . .
C25 C 0.4712(6) 0.3499(7) 0.7819(6) 0.036(2) Uani 1 1 d . . . . .
H25A H 0.4147 0.3539 0.7781 0.043 Uiso 1 1 calc R U . . .
C26 C 0.4952(5) 0.3172(7) 0.7107(6) 0.034(2) Uani 1 1 d . . . . .
H26A H 0.4557 0.3006 0.6578 0.041 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Mo1 2.7600(8) . ?
Mo1 N3 1.774(6) . ?
Mo1 C1 2.129(7) . ?
Mo1 P1 2.443(2) . ?
Mo1 P2 2.469(2) . ?
P3 N3 1.621(6) . ?
P3 C20 1.775(8) . ?
P3 C19 1.777(8) . ?
P3 C21 1.784(7) . ?
P1 N1 1.694(6) . ?
P1 C7 1.834(8) . ?
P1 C10 1.847(7) . ?
P2 N2 1.678(6) . ?
P2 C13 1.830(8) . ?
P2 C16 1.840(7) . ?
N2 C2 1.397(9) . ?
N2 H2A 0.8800 . ?
N1 C6 1.410(9) . ?
N1 H1A 0.8800 . ?
C16 C18 1.519(10) . ?
C16 C17 1.532(12) . ?
C16 H16A 1.0000 . ?
C10 C12 1.514(11) . ?
C10 C11 1.524(10) . ?
C10 H10A 1.0000 . ?
C1 C6 1.404(10) . ?
C1 C2 1.407(10) . ?
C13 C14 1.527(11) . ?
C13 C15 1.529(12) . ?
C13 H13A 1.0000 . ?
C2 C3 1.418(10) . ?
C7 C8 1.537(11) . ?
C7 C9 1.552(11) . ?
C7 H7A 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 C23 1.371(11) . ?
C22 C21 1.405(11) . ?
C22 H22A 0.9500 . ?
C3 C4 1.370(11) . ?
C3 H3A 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C6 C5 1.409(11) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C21 C26 1.401(11) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C24 C25 1.372(12) . ?
C24 C23 1.410(12) . ?
C24 H24A 0.9500 . ?
C23 H23A 0.9500 . ?
C5 C4 1.380(11) . ?
C5 H5A 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C4 H4A 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C25 C26 1.377(12) . ?
C25 H25A 0.9500 . ?
C26 H26A 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
N3 Mo1 C1 112.7(3) . . ?
N3 Mo1 P1 104.82(19) . . ?
C1 Mo1 P1 76.8(2) . . ?
N3 Mo1 P2 108.72(19) . . ?
C1 Mo1 P2 75.7(2) . . ?
P1 Mo1 P2 142.74(7) . . ?
N3 Mo1 I1 110.0(2) . . ?
C1 Mo1 I1 137.34(19) . . ?
P1 Mo1 I1 92.98(5) . . ?
P2 Mo1 I1 90.51(5) . . ?
N3 P3 C20 111.6(4) . . ?
N3 P3 C19 109.7(4) . . ?
C20 P3 C19 109.0(4) . . ?
N3 P3 C21 108.5(3) . . ?
C20 P3 C21 108.0(4) . . ?
C19 P3 C21 110.1(4) . . ?
N1 P1 C7 105.6(4) . . ?
N1 P1 C10 106.3(3) . . ?
C7 P1 C10 109.3(4) . . ?
N1 P1 Mo1 102.7(2) . . ?
C7 P1 Mo1 112.2(3) . . ?
C10 P1 Mo1 119.3(2) . . ?
N2 P2 C13 103.9(3) . . ?
N2 P2 C16 105.2(3) . . ?
C13 P2 C16 104.4(4) . . ?
N2 P2 Mo1 102.3(2) . . ?
C13 P2 Mo1 121.8(3) . . ?
C16 P2 Mo1 117.2(3) . . ?
P3 N3 Mo1 165.3(4) . . ?
C2 N2 P2 116.3(5) . . ?
C2 N2 H2A 121.8 . . ?
P2 N2 H2A 121.8 . . ?
C6 N1 P1 115.7(5) . . ?
C6 N1 H1A 122.1 . . ?
P1 N1 H1A 122.1 . . ?
C18 C16 C17 110.0(6) . . ?
C18 C16 P2 115.2(5) . . ?
C17 C16 P2 108.8(5) . . ?
C18 C16 H16A 107.5 . . ?
C17 C16 H16A 107.5 . . ?
P2 C16 H16A 107.5 . . ?
C12 C10 C11 110.9(7) . . ?
C12 C10 P1 109.4(5) . . ?
C11 C10 P1 115.0(5) . . ?
C12 C10 H10A 107.0 . . ?
C11 C10 H10A 107.0 . . ?
P1 C10 H10A 107.0 . . ?
C6 C1 C2 115.9(7) . . ?
C6 C1 Mo1 121.3(5) . . ?
C2 C1 Mo1 122.4(5) . . ?
C14 C13 C15 111.4(7) . . ?
C14 C13 P2 112.5(5) . . ?
C15 C13 P2 109.6(6) . . ?
C14 C13 H13A 107.7 . . ?
C15 C13 H13A 107.7 . . ?
P2 C13 H13A 107.7 . . ?
N2 C2 C1 118.2(7) . . ?
N2 C2 C3 119.7(7) . . ?
C1 C2 C3 122.1(7) . . ?
C8 C7 C9 110.8(7) . . ?
C8 C7 P1 115.8(5) . . ?
C9 C7 P1 109.1(6) . . ?
C8 C7 H7A 106.9 . . ?
C9 C7 H7A 106.9 . . ?
P1 C7 H7A 106.9 . . ?
P3 C20 H20A 109.5 . . ?
P3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
P3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C22 C21 120.0(8) . . ?
C23 C22 H22A 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C4 C3 C2 118.8(7) . . ?
C4 C3 H3A 120.6 . . ?
C2 C3 H3A 120.6 . . ?
P3 C19 H19A 109.5 . . ?
P3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
P3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C1 C6 C5 123.0(7) . . ?
C1 C6 N1 119.3(7) . . ?
C5 C6 N1 117.7(7) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C26 C21 C22 119.6(7) . . ?
C26 C21 P3 120.8(6) . . ?
C22 C21 P3 119.6(6) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C25 C24 C23 119.3(8) . . ?
C25 C24 H24A 120.3 . . ?
C23 C24 H24A 120.3 . . ?
C22 C23 C24 120.1(8) . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C4 C5 C6 118.2(7) . . ?
C4 C5 H5A 120.9 . . ?
C6 C5 H5A 120.9 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C4 C5 122.0(7) . . ?
C3 C4 H4A 119.0 . . ?
C5 C4 H4A 119.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C24 C25 C26 121.5(8) . . ?
C24 C25 H25A 119.3 . . ?
C26 C25 H25A 119.3 . . ?
C25 C26 C21 119.4(8) . . ?
C25 C26 H26A 120.3 . . ?
C21 C26 H26A 120.3 . . ?

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
C20 P3 N3 Mo1 126.9(15) . . . . ?
C19 P3 N3 Mo1 6.0(16) . . . . ?
C21 P3 N3 Mo1 -114.3(15) . . . . ?
C1 Mo1 N3 P3 -23.4(16) . . . . ?
P1 Mo1 N3 P3 -105.1(15) . . . . ?
P2 Mo1 N3 P3 58.4(16) . . . . ?
I1 Mo1 N3 P3 156.1(15) . . . . ?
C13 P2 N2 C2 -148.7(6) . . . . ?
C16 P2 N2 C2 101.9(6) . . . . ?
Mo1 P2 N2 C2 -21.1(6) . . . . ?
C7 P1 N1 C6 135.3(6) . . . . ?
C10 P1 N1 C6 -108.6(6) . . . . ?
Mo1 P1 N1 C6 17.5(6) . . . . ?
N2 P2 C16 C18 68.0(7) . . . . ?
C13 P2 C16 C18 -41.0(7) . . . . ?
Mo1 P2 C16 C18 -179.1(5) . . . . ?
N2 P2 C16 C17 -56.0(6) . . . . ?
C13 P2 C16 C17 -165.1(6) . . . . ?
Mo1 P2 C16 C17 56.9(6) . . . . ?
N1 P1 C10 C12 63.1(6) . . . . ?
C7 P1 C10 C12 176.7(6) . . . . ?
Mo1 P1 C10 C12 -52.2(6) . . . . ?
N1 P1 C10 C11 -62.4(6) . . . . ?
C7 P1 C10 C11 51.2(7) . . . . ?
Mo1 P1 C10 C11 -177.8(5) . . . . ?
N2 P2 C13 C14 60.6(6) . . . . ?
C16 P2 C13 C14 170.6(6) . . . . ?
Mo1 P2 C13 C14 -53.7(7) . . . . ?
N2 P2 C13 C15 -174.8(6) . . . . ?
C16 P2 C13 C15 -64.8(6) . . . . ?
Mo1 P2 C13 C15 70.9(6) . . . . ?
P2 N2 C2 C1 11.3(9) . . . . ?
P2 N2 C2 C3 -168.2(6) . . . . ?
C6 C1 C2 N2 -178.9(7) . . . . ?
Mo1 C1 C2 N2 8.7(10) . . . . ?
C6 C1 C2 C3 0.6(11) . . . . ?
Mo1 C1 C2 C3 -171.9(6) . . . . ?
N1 P1 C7 C8 40.3(7) . . . . ?
C10 P1 C7 C8 -73.8(7) . . . . ?
Mo1 P1 C7 C8 151.4(5) . . . . ?
N1 P1 C7 C9 166.0(5) . . . . ?
C10 P1 C7 C9 52.0(6) . . . . ?
Mo1 P1 C7 C9 -82.8(5) . . . . ?
N2 C2 C3 C4 179.6(7) . . . . ?
C1 C2 C3 C4 0.2(12) . . . . ?
C2 C1 C6 C5 -1.4(11) . . . . ?
Mo1 C1 C6 C5 171.1(6) . . . . ?
C2 C1 C6 N1 176.2(7) . . . . ?
Mo1 C1 C6 N1 -11.3(9) . . . . ?
P1 N1 C6 C1 -6.8(9) . . . . ?
P1 N1 C6 C5 170.9(6) . . . . ?
C23 C22 C21 C26 -1.7(12) . . . . ?
C23 C22 C21 P3 177.5(7) . . . . ?
N3 P3 C21 C26 156.8(7) . . . . ?
C20 P3 C21 C26 -82.1(8) . . . . ?
C19 P3 C21 C26 36.8(8) . . . . ?
N3 P3 C21 C22 -22.3(7) . . . . ?
C20 P3 C21 C22 98.8(7) . . . . ?
C19 P3 C21 C22 -142.3(7) . . . . ?
C21 C22 C23 C24 -0.5(13) . . . . ?
C25 C24 C23 C22 3.3(13) . . . . ?
C1 C6 C5 C4 1.5(12) . . . . ?
N1 C6 C5 C4 -176.1(7) . . . . ?
C2 C3 C4 C5 -0.1(13) . . . . ?
C6 C5 C4 C3 -0.7(13) . . . . ?
C23 C24 C25 C26 -3.9(14) . . . . ?
C24 C25 C26 C21 1.7(14) . . . . ?
C22 C21 C26 C25 1.1(13) . . . . ?
P3 C21 C26 C25 -178.0(7) . . . . ?

_refine_diff_density_max         0.799
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.179


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane, hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_H2NPMe2PhI
_database_code_depnum_ccdc_archive 'CCDC 2255259'
loop_
_audit_author_name
_audit_author_address
'Qian LIAO'
;Dalian University of Technology
China
;
_audit_update_record             
;
2023-04-11 deposited with the CCDC.	2023-05-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C8H13PN,I
_chemical_formula_sum            'C8 H13 I N P'
_chemical_formula_weight         281.06

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   12.818(7)
_cell_length_b                   6.851(3)
_cell_length_c                   12.453(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1093.6(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    274(2)
_cell_measurement_reflns_used    1690
_cell_measurement_theta_min      3.17
_cell_measurement_theta_max      24.16

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_F_000             544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.656
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.087
_exptl_absorpt_coefficient_mu    3.021
_shelx_estimated_absorpt_T_min   0.242
_shelx_estimated_absorpt_T_max   0.779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5304
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      274(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4626
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.179
_diffrn_reflns_theta_max         24.468
_diffrn_reflns_theta_full        24.468
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             966
_reflns_number_gt                816
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0421P)²+0.5684P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         966
_refine_ls_number_parameters     69
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0907
_refine_ls_wR_factor_gt          0.0843
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
I1 I 0.33630(3) 0.7500 0.83823(4) 0.0586(3) Uani 1 2 d S T P . .
P1 P 0.55740(14) 0.2500 0.81443(13) 0.0477(4) Uani 1 2 d S T P . .
N1 N 0.4477(5) 0.2500 0.8809(5) 0.0632(16) Uani 1 2 d DS T P . .
H1A H 0.410(5) 0.135(7) 0.876(5) 0.09(2) Uiso 1 1 d D . . . .
C1 C 0.5416(6) 0.2500 0.6729(5) 0.0488(15) Uani 1 2 d S T P . .
C2 C 0.4429(6) 0.2500 0.6270(6) 0.0663(19) Uani 1 2 d S T P . .
H2 H 0.3838 0.2500 0.6704 0.080 Uiso 1 2 calc R U P . .
C7 C 0.6250(5) 0.4636(8) 0.8527(4) 0.0682(14) Uani 1 1 d . . . . .
H7A H 0.5802 0.5747 0.8441 0.102 Uiso 1 1 calc R U . . .
H7B H 0.6857 0.4790 0.8083 0.102 Uiso 1 1 calc R U . . .
H7C H 0.6459 0.4531 0.9265 0.102 Uiso 1 1 calc R U . . .
C6 C 0.6277(6) 0.2500 0.6056(7) 0.068(2) Uani 1 2 d S T P . .
H6 H 0.6949 0.2500 0.6338 0.081 Uiso 1 2 calc R U P . .
C3 C 0.4330(8) 0.2500 0.5180(7) 0.079(2) Uani 1 2 d S T P . .
H3 H 0.3668 0.2500 0.4875 0.094 Uiso 1 2 calc R U P . .
C5 C 0.6120(9) 0.2500 0.4961(6) 0.082(2) Uani 1 2 d S T P . .
H5 H 0.6694 0.2500 0.4504 0.098 Uiso 1 2 calc R U P . .
C4 C 0.5169(9) 0.2500 0.4543(6) 0.081(3) Uani 1 2 d S T P . .
H4 H 0.5084 0.2500 0.3802 0.098 Uiso 1 2 calc R U P . .


_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
P1 N1 1.631(6) . ?
P1 C7 1.766(5) 7_565 ?
P1 C7 1.766(5) . ?
P1 C1 1.774(6) . ?
N1 H1A 0.92(4) . ?
C1 C6 1.385(10) . ?
C1 C2 1.389(10) . ?
C2 C3 1.363(10) . ?
C2 H2 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C6 C5 1.379(11) . ?
C6 H6 0.9300 . ?
C3 C4 1.336(12) . ?
C3 H3 0.9300 . ?
C5 C4 1.326(12) . ?
C5 H5 0.9300 . ?
C4 H4 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 P1 C7 106.6(2) . 7_565 ?
N1 P1 C7 106.6(2) . . ?
C7 P1 C7 111.9(4) 7_565 . ?
N1 P1 C1 114.0(3) . . ?
C7 P1 C1 108.9(2) 7_565 . ?
C7 P1 C1 108.9(2) . . ?
P1 N1 H1A 114(4) . . ?
C6 C1 C2 118.5(7) . . ?
C6 C1 P1 120.7(6) . . ?
C2 C1 P1 120.8(6) . . ?
C3 C2 C1 119.6(8) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
P1 C7 H7A 109.5 . . ?
P1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
P1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C6 C1 118.8(8) . . ?
C5 C6 H6 120.6 . . ?
C1 C6 H6 120.6 . . ?
C4 C3 C2 121.1(8) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C4 C5 C6 121.5(9) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C4 C3 120.5(8) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 P1 C1 C6 180.000(1) . . . . ?
C7 P1 C1 C6 -61.1(2) 7_565 . . . ?
C7 P1 C1 C6 61.1(2) . . . . ?
N1 P1 C1 C2 0.000(1) . . . . ?
C7 P1 C1 C2 118.9(2) 7_565 . . . ?
C7 P1 C1 C2 -118.9(2) . . . . ?
C6 C1 C2 C3 0.000(2) . . . . ?
P1 C1 C2 C3 180.000(1) . . . . ?
C2 C1 C6 C5 0.000(2) . . . . ?
P1 C1 C6 C5 180.000(1) . . . . ?
C1 C2 C3 C4 0.000(2) . . . . ?
C1 C6 C5 C4 0.000(2) . . . . ?
C6 C5 C4 C3 0.000(2) . . . . ?
C2 C3 C4 C5 0.000(2) . . . . ?

_refine_diff_density_max         0.919
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.089


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    Moisture-sensitive
