# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

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

data_sm_120_final
_audit_block_doi                 10.5517/ccdc.csd.cc2njv02
_database_code_depnum_ccdc_archive 'CCDC 2459044'
loop_
_audit_author_name
_audit_author_address
'Thomas Emge'
;Rutgers University
United States of America
;
_audit_update_record             
;
2026-04-17 deposited with the CCDC.	2026-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H40 I Mo N O2 P2'
_chemical_formula_weight         707.39

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

_cell_length_a                   17.857(7)
_cell_length_b                   10.099(4)
_cell_length_c                   17.473(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3151(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    959
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      18.10

_exptl_crystal_description       irregular
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_F_000             1424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.521
_shelx_estimated_absorpt_T_min   0.804
_shelx_estimated_absorpt_T_max   0.901
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_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            23700
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.016
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_full        25.242
_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 0.915
_diffrn_reflns_point_group_measured_fraction_full 0.915
_reflns_number_total             5274
_reflns_number_gt                3807
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.774
_reflns_Friedel_fraction_max     0.829
_reflns_Friedel_fraction_full    0.828

_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-2019/2 (Sheldrick, 2019)'
_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)+(0.1100P)²+7.7000P] 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 1176 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.03(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5274
_refine_ls_number_parameters     320
_refine_ls_number_restraints     584
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.0888
_refine_ls_wR_factor_ref         0.2325
_refine_ls_wR_factor_gt          0.2044
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_restrained_S_all      1.110
_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
Mo1 Mo 0.62748(9) 0.17312(14) 0.5378(6) 0.0542(5) Uani 1 1 d . U . . .
I1A I 0.55618(10) -0.04276(16) 0.4682(6) 0.0853(7) Uani 0.908(5) 1 d D U P A 1
O2A O 0.7301(13) -0.0560(19) 0.6025(14) 0.106(4) Uani 0.908(5) 1 d D U P A 1
C2A C 0.6906(19) 0.034(3) 0.574(2) 0.106(4) Uani 0.908(5) 1 d D U P A 1
I1B I 0.6832(17) -0.025(2) 0.5928(15) 0.106(4) Uani 0.092(5) 1 d D U P A 2
O2B O 0.536(7) -0.104(5) 0.458(9) 0.0853(7) Uani 0.092(5) 1 d D U P A 2
C2B C 0.555(5) 0.013(5) 0.473(5) 0.0853(7) Uani 0.092(5) 1 d D U P A 2
P1 P 0.7402(2) 0.2200(5) 0.4559(7) 0.0516(12) Uani 1 1 d . U . . .
P2 P 0.5004(3) 0.2282(5) 0.5887(7) 0.0551(12) Uani 1 1 d . U . . .
O1 O 0.6739(12) 0.254(2) 0.7025(13) 0.111(6) Uani 1 1 d . U . . .
C1 C 0.6565(14) 0.223(2) 0.6413(16) 0.078(5) Uani 1 1 d . U . . .
N1 N 0.6169(8) 0.3751(14) 0.5140(10) 0.047(3) Uani 1 1 d . U . . .
C3 C 0.5802(10) 0.4565(16) 0.5705(12) 0.046(3) Uani 1 1 d . U . . .
C4 C 0.5209(10) 0.3986(18) 0.6113(12) 0.050(4) Uani 1 1 d . U . . .
C5 C 0.4824(11) 0.4736(19) 0.6686(13) 0.058(4) Uani 1 1 d . U . . .
H5 H 0.439952 0.436629 0.693531 0.069 Uiso 1 1 calc R U . . .
C6 C 0.5068(12) 0.6017(19) 0.6884(13) 0.056(4) Uani 1 1 d . U . . .
C7 C 0.5667(12) 0.655(2) 0.6462(14) 0.061(4) Uani 1 1 d . U . . .
H7 H 0.583372 0.742203 0.657256 0.073 Uiso 1 1 calc R U . . .
C8 C 0.6017(12) 0.5849(19) 0.5899(14) 0.058(4) Uani 1 1 d . U . . .
H8 H 0.641981 0.624934 0.562964 0.070 Uiso 1 1 calc R U . . .
C9 C 0.4668(16) 0.676(2) 0.7512(17) 0.086(7) Uani 1 1 d . U . . .
H9A H 0.427100 0.619832 0.772595 0.129 Uiso 1 1 calc R U . . .
H9B H 0.502535 0.698774 0.791652 0.129 Uiso 1 1 calc R U . . .
H9C H 0.444686 0.756894 0.730295 0.129 Uiso 1 1 calc R U . . .
C10 C 0.6518(9) 0.4392(16) 0.4520(12) 0.047(4) Uani 1 1 d . U . . .
C11 C 0.7119(10) 0.3804(18) 0.4171(13) 0.049(4) Uani 1 1 d . U . . .
C12 C 0.7452(12) 0.4406(19) 0.3530(15) 0.062(4) Uani 1 1 d . U . . .
H12 H 0.787114 0.398410 0.330062 0.075 Uiso 1 1 calc R U . . .
C13 C 0.7197(13) 0.559(2) 0.3215(15) 0.067(5) Uani 1 1 d . U . . .
C14 C 0.6596(12) 0.617(2) 0.3586(14) 0.065(5) Uani 1 1 d . U . . .
H14 H 0.643013 0.701891 0.341697 0.078 Uiso 1 1 calc R U . . .
C15 C 0.6217(12) 0.557(2) 0.4204(14) 0.061(5) Uani 1 1 d . U . . .
H15 H 0.576917 0.594274 0.440260 0.074 Uiso 1 1 calc R U . . .
C16 C 0.7573(16) 0.620(3) 0.2535(18) 0.102(9) Uani 1 1 d . U . . .
H16A H 0.798284 0.561999 0.236618 0.152 Uiso 1 1 calc R U . . .
H16B H 0.720891 0.629479 0.211898 0.152 Uiso 1 1 calc R U . . .
H16C H 0.777373 0.706669 0.267267 0.152 Uiso 1 1 calc R U . . .
C17 C 0.4585(15) 0.154(2) 0.6772(17) 0.081(6) Uani 1 1 d . U . . .
H17 H 0.414023 0.208573 0.691873 0.098 Uiso 1 1 calc R U . . .
C18 C 0.5109(18) 0.152(3) 0.7431(18) 0.110(9) Uani 1 1 d . U . . .
H18A H 0.526849 0.242686 0.754945 0.166 Uiso 1 1 calc R U . . .
H18B H 0.485658 0.113930 0.787773 0.166 Uiso 1 1 calc R U . . .
H18C H 0.554829 0.098345 0.730241 0.166 Uiso 1 1 calc R U . . .
C19 C 0.4299(18) 0.011(3) 0.654(2) 0.114(9) Uani 1 1 d . U . . .
H19A H 0.395690 0.018524 0.610531 0.170 Uiso 1 1 calc R U . . .
H19B H 0.472772 -0.044070 0.640089 0.170 Uiso 1 1 calc R U . . .
H19C H 0.403601 -0.028485 0.697621 0.170 Uiso 1 1 calc R U . . .
C20 C 0.4212(12) 0.233(2) 0.5186(15) 0.068(5) Uani 1 1 d . U . . .
H20 H 0.407854 0.139030 0.506185 0.082 Uiso 1 1 calc R U . . .
C21 C 0.4432(13) 0.298(3) 0.4461(16) 0.083(6) Uani 1 1 d . U . . .
H21A H 0.487823 0.254803 0.425241 0.124 Uiso 1 1 calc R U . . .
H21B H 0.402074 0.291494 0.409145 0.124 Uiso 1 1 calc R U . . .
H21C H 0.454227 0.391782 0.455916 0.124 Uiso 1 1 calc R U . . .
C22 C 0.3521(12) 0.297(3) 0.553(2) 0.091(7) Uani 1 1 d . U . . .
H22A H 0.338697 0.252491 0.600569 0.136 Uiso 1 1 calc R U . . .
H22B H 0.362531 0.390960 0.563294 0.136 Uiso 1 1 calc R U . . .
H22C H 0.310379 0.290672 0.516523 0.136 Uiso 1 1 calc R U . . .
C23 C 0.8304(11) 0.246(2) 0.5055(15) 0.069(5) Uani 1 1 d . U . . .
H23 H 0.849198 0.155869 0.519691 0.083 Uiso 1 1 calc R U . . .
C24 C 0.8203(18) 0.322(3) 0.581(2) 0.116(10) Uani 1 1 d . U . . .
H24A H 0.781112 0.279366 0.611430 0.174 Uiso 1 1 calc R U . . .
H24B H 0.867509 0.321326 0.609408 0.174 Uiso 1 1 calc R U . . .
H24C H 0.805824 0.413473 0.569691 0.174 Uiso 1 1 calc R U . . .
C25 C 0.8903(14) 0.308(3) 0.456(2) 0.103(8) Uani 1 1 d . U . . .
H25A H 0.895410 0.257081 0.408751 0.154 Uiso 1 1 calc R U . . .
H25B H 0.876335 0.399204 0.444251 0.154 Uiso 1 1 calc R U . . .
H25C H 0.938021 0.307057 0.483968 0.154 Uiso 1 1 calc R U . . .
C26 C 0.7645(11) 0.120(2) 0.3711(13) 0.059(4) Uani 1 1 d . U . . .
H26 H 0.808120 0.162091 0.345024 0.071 Uiso 1 1 calc R U . . .
C27 C 0.7001(12) 0.107(3) 0.3126(15) 0.075(6) Uani 1 1 d . U . . .
H27A H 0.684371 0.195886 0.296352 0.113 Uiso 1 1 calc R U . . .
H27B H 0.717453 0.057001 0.268047 0.113 Uiso 1 1 calc R U . . .
H27C H 0.657756 0.061296 0.336312 0.113 Uiso 1 1 calc R U . . .
C28 C 0.7877(18) -0.022(3) 0.395(2) 0.107(9) Uani 1 1 d . U . . .
H28A H 0.828661 -0.016927 0.432609 0.160 Uiso 1 1 calc R U . . .
H28B H 0.744805 -0.067233 0.418518 0.160 Uiso 1 1 calc R U . . .
H28C H 0.804501 -0.071528 0.350252 0.160 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 C2A 1.90(3) . ?
Mo1 C1 1.95(3) . ?
Mo1 N1 2.090(14) . ?
Mo1 C2B 2.36(5) . ?
Mo1 I1B 2.43(2) . ?
Mo1 P2 2.501(5) . ?
Mo1 P1 2.514(5) . ?
Mo1 I1A 2.803(2) . ?
O2A C2A 1.26(4) . ?
O2B C2B 1.26(4) . ?
P1 C11 1.827(18) . ?
P1 C26 1.85(2) . ?
P1 C23 1.85(2) . ?
P2 C4 1.803(19) . ?
P2 C20 1.87(2) . ?
P2 C17 1.87(2) . ?
O1 C1 1.16(3) . ?
N1 C10 1.41(2) . ?
N1 C3 1.44(2) . ?
C3 C8 1.39(3) . ?
C3 C4 1.40(3) . ?
C4 C5 1.43(3) . ?
C5 C6 1.41(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.41(3) . ?
C6 C9 1.51(3) . ?
C7 C8 1.36(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.37(2) . ?
C10 C15 1.42(3) . ?
C11 C12 1.41(3) . ?
C12 C13 1.40(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.38(3) . ?
C13 C16 1.49(3) . ?
C14 C15 1.41(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.48(4) . ?
C17 C19 1.58(4) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.48(3) . ?
C20 C22 1.52(3) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.51(4) . ?
C23 C24 1.53(4) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.54(3) . ?
C26 C28 1.55(3) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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
C2A Mo1 C1 74.1(13) . . ?
C2A Mo1 N1 146.8(12) . . ?
C1 Mo1 N1 87.5(8) . . ?
C1 Mo1 C2B 140(3) . . ?
N1 Mo1 C2B 121.5(12) . . ?
C1 Mo1 I1B 74.7(10) . . ?
N1 Mo1 I1B 156.6(8) . . ?
C2B Mo1 I1B 81.5(10) . . ?
C2A Mo1 P2 125.7(12) . . ?
C1 Mo1 P2 81.6(8) . . ?
N1 Mo1 P2 76.8(4) . . ?
C2B Mo1 P2 80(3) . . ?
I1B Mo1 P2 114.4(7) . . ?
C2A Mo1 P1 81.5(12) . . ?
C1 Mo1 P1 105.5(8) . . ?
N1 Mo1 P1 77.0(4) . . ?
C2B Mo1 P1 107(3) . . ?
I1B Mo1 P1 93.0(7) . . ?
P2 Mo1 P1 152.51(17) . . ?
C2A Mo1 I1A 80.8(11) . . ?
C1 Mo1 I1A 136.5(8) . . ?
N1 Mo1 I1A 129.2(4) . . ?
P2 Mo1 I1A 85.14(14) . . ?
P1 Mo1 I1A 105.27(13) . . ?
O2A C2A Mo1 176(3) . . ?
O2B C2B Mo1 153(7) . . ?
C11 P1 C26 104.7(9) . . ?
C11 P1 C23 106.8(9) . . ?
C26 P1 C23 104.4(10) . . ?
C11 P1 Mo1 99.1(6) . . ?
C26 P1 Mo1 122.7(7) . . ?
C23 P1 Mo1 117.3(8) . . ?
C4 P2 C20 105.9(9) . . ?
C4 P2 C17 106.4(10) . . ?
C20 P2 C17 104.4(12) . . ?
C4 P2 Mo1 96.0(6) . . ?
C20 P2 Mo1 117.3(8) . . ?
C17 P2 Mo1 124.5(9) . . ?
O1 C1 Mo1 179(3) . . ?
C10 N1 C3 117.7(13) . . ?
C10 N1 Mo1 124.2(11) . . ?
C3 N1 Mo1 117.5(11) . . ?
C8 C3 C4 118.1(17) . . ?
C8 C3 N1 124.9(17) . . ?
C4 C3 N1 116.9(15) . . ?
C3 C4 C5 119.8(17) . . ?
C3 C4 P2 116.1(14) . . ?
C5 C4 P2 124.0(15) . . ?
C6 C5 C4 120.6(18) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C7 C6 C5 117.2(18) . . ?
C7 C6 C9 123.5(19) . . ?
C5 C6 C9 119(2) . . ?
C8 C7 C6 121.9(19) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C7 C8 C3 122(2) . . ?
C7 C8 H8 118.9 . . ?
C3 C8 H8 118.9 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 N1 119.4(15) . . ?
C11 C10 C15 119.1(17) . . ?
N1 C10 C15 121.2(15) . . ?
C10 C11 C12 119.9(17) . . ?
C10 C11 P1 115.8(14) . . ?
C12 C11 P1 124.2(14) . . ?
C13 C12 C11 123.2(19) . . ?
C13 C12 H12 118.4 . . ?
C11 C12 H12 118.4 . . ?
C14 C13 C12 115.6(19) . . ?
C14 C13 C16 123(2) . . ?
C12 C13 C16 121(2) . . ?
C13 C14 C15 123.1(19) . . ?
C13 C14 H14 118.5 . . ?
C15 C14 H14 118.5 . . ?
C14 C15 C10 118.6(19) . . ?
C14 C15 H15 120.7 . . ?
C10 C15 H15 120.7 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C19 113(2) . . ?
C18 C17 P2 113.3(19) . . ?
C19 C17 P2 106.4(19) . . ?
C18 C17 H17 108.0 . . ?
C19 C17 H17 108.0 . . ?
P2 C17 H17 108.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C22 111(2) . . ?
C21 C20 P2 111.7(15) . . ?
C22 C20 P2 111.6(18) . . ?
C21 C20 H20 107.4 . . ?
C22 C20 H20 107.4 . . ?
P2 C20 H20 107.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C24 111(2) . . ?
C25 C23 P1 114.2(19) . . ?
C24 C23 P1 111.7(18) . . ?
C25 C23 H23 106.3 . . ?
C24 C23 H23 106.3 . . ?
P1 C23 H23 106.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C28 108(2) . . ?
C27 C26 P1 113.6(14) . . ?
C28 C26 P1 110.6(17) . . ?
C27 C26 H26 108.2 . . ?
C28 C26 H26 108.2 . . ?
P1 C26 H26 108.2 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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 N1 C3 C8 -30(2) . . . . ?
Mo1 N1 C3 C8 141.6(15) . . . . ?
C10 N1 C3 C4 153.4(16) . . . . ?
Mo1 N1 C3 C4 -35(2) . . . . ?
C8 C3 C4 C5 3(3) . . . . ?
N1 C3 C4 C5 179.6(16) . . . . ?
C8 C3 C4 P2 -175.4(14) . . . . ?
N1 C3 C4 P2 2(2) . . . . ?
C20 P2 C4 C3 -97.1(15) . . . . ?
C17 P2 C4 C3 152.2(16) . . . . ?
Mo1 P2 C4 C3 23.5(14) . . . . ?
C20 P2 C4 C5 84.9(18) . . . . ?
C17 P2 C4 C5 -26(2) . . . . ?
Mo1 P2 C4 C5 -154.5(16) . . . . ?
C3 C4 C5 C6 -5(3) . . . . ?
P2 C4 C5 C6 173.4(15) . . . . ?
C4 C5 C6 C7 4(3) . . . . ?
C4 C5 C6 C9 -178(2) . . . . ?
C5 C6 C7 C8 -2(3) . . . . ?
C9 C6 C7 C8 180(2) . . . . ?
C6 C7 C8 C3 0(3) . . . . ?
C4 C3 C8 C7 0(3) . . . . ?
N1 C3 C8 C7 -177.1(17) . . . . ?
C3 N1 C10 C11 151.7(16) . . . . ?
Mo1 N1 C10 C11 -19(2) . . . . ?
C3 N1 C10 C15 -34(2) . . . . ?
Mo1 N1 C10 C15 154.7(14) . . . . ?
N1 C10 C11 C12 177.2(17) . . . . ?
C15 C10 C11 C12 3(3) . . . . ?
N1 C10 C11 P1 0(2) . . . . ?
C15 C10 C11 P1 -173.6(14) . . . . ?
C26 P1 C11 C10 140.2(14) . . . . ?
C23 P1 C11 C10 -109.5(15) . . . . ?
Mo1 P1 C11 C10 12.7(14) . . . . ?
C26 P1 C11 C12 -36.5(19) . . . . ?
C23 P1 C11 C12 73.9(19) . . . . ?
Mo1 P1 C11 C12 -163.9(16) . . . . ?
C10 C11 C12 C13 -1(3) . . . . ?
P1 C11 C12 C13 176.0(17) . . . . ?
C11 C12 C13 C14 1(3) . . . . ?
C11 C12 C13 C16 180(2) . . . . ?
C12 C13 C14 C15 -5(3) . . . . ?
C16 C13 C14 C15 177(2) . . . . ?
C13 C14 C15 C10 8(3) . . . . ?
C11 C10 C15 C14 -7(3) . . . . ?
N1 C10 C15 C14 179.5(18) . . . . ?
C4 P2 C17 C18 -63(2) . . . . ?
C20 P2 C17 C18 -175(2) . . . . ?
Mo1 P2 C17 C18 46(2) . . . . ?
C4 P2 C17 C19 172.1(19) . . . . ?
C20 P2 C17 C19 60(2) . . . . ?
Mo1 P2 C17 C19 -78(2) . . . . ?
C4 P2 C20 C21 63.8(19) . . . . ?
C17 P2 C20 C21 175.9(17) . . . . ?
Mo1 P2 C20 C21 -41.8(19) . . . . ?
C4 P2 C20 C22 -61.2(18) . . . . ?
C17 P2 C20 C22 50.9(19) . . . . ?
Mo1 P2 C20 C22 -166.8(14) . . . . ?
C11 P1 C23 C25 -55(2) . . . . ?
C26 P1 C23 C25 56(2) . . . . ?
Mo1 P1 C23 C25 -164.8(16) . . . . ?
C11 P1 C23 C24 73(2) . . . . ?
C26 P1 C23 C24 -176.7(19) . . . . ?
Mo1 P1 C23 C24 -37(2) . . . . ?
C11 P1 C26 C27 -57.0(18) . . . . ?
C23 P1 C26 C27 -169.1(16) . . . . ?
Mo1 P1 C26 C27 54.2(18) . . . . ?
C11 P1 C26 C28 -178.5(17) . . . . ?
C23 P1 C26 C28 69.4(19) . . . . ?
Mo1 P1 C26 C28 -67.2(18) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C18 H18B I1A^a 0.98 3.32 4.26(3) 160.9 2_655 yes
C20 H20 I1A^a 1.00 3.29 3.79(2) 112.4 . yes
C21 H21A I1A^a 0.98 3.33 4.01(2) 128.2 . yes
C24 H24A O1 0.98 2.50 3.44(4) 159.8 . yes
C27 H27C I1A^a 0.98 3.11 4.04(2) 157.3 . yes
C28 H28B I1B^b 0.98 3.27 3.92(4) 126.0 . yes

_refine_diff_density_max         2.200
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.167

####################################################################### 
# 
# 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_SM_122_twin4_P-1
_audit_block_doi                 10.5517/ccdc.csd.cc2nh7hx
_database_code_depnum_ccdc_archive 'CCDC 2457509'
loop_
_audit_author_name
_audit_author_address
'Thomas Emge'
;Rutgers University
United States of America
;
_audit_update_record             
;
2025-06-08 deposited with the CCDC.	2026-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H80 Br2 Mo2 N2 P4'
_chemical_formula_weight         1208.76

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   11.3371(8)
_cell_length_b                   12.9335(10)
_cell_length_c                   20.1041(15)
_cell_angle_alpha                80.153(2)
_cell_angle_beta                 73.6830(10)
_cell_angle_gamma                69.5740(10)
_cell_volume                     2642.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    6076
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      25.64

_exptl_crystal_description       irregular
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_F_000             1240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.144
_shelx_estimated_absorpt_T_min   0.674
_shelx_estimated_absorpt_T_max   0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3184
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'TWINABS (Bruker, 2014)'

_exptl_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 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16605
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.686
_diffrn_reflns_theta_max         25.917
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10064
_reflns_number_gt                8399
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Data were apparently pre-merged, so _diffrn_reflns_number 
 etc. will have to be added later. 
  
 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 APEX4'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0517P)²+0.6471P] 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         10064
_refine_ls_number_parameters     579
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0863
_refine_ls_wR_factor_gt          0.0830
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_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 0.69520(3) 0.32757(2) 0.21662(2) 0.01018(7) Uani 1 1 d . . . . .
Br1 Br 0.91309(3) 0.36220(3) 0.16101(2) 0.01586(9) Uani 1 1 d . . . . .
P1 P 0.70195(8) 0.21958(7) 0.12104(4) 0.01074(17) Uani 1 1 d . . . . .
P2 P 0.76231(8) 0.28966(7) 0.33010(4) 0.01449(18) Uani 1 1 d . . . . .
N1 N 0.6154(2) 0.1947(2) 0.26839(12) 0.0110(5) Uani 1 1 d . . . . .
C1 C 0.5381(3) 0.1627(3) 0.23675(16) 0.0124(7) Uani 1 1 d . . . . .
C2 C 0.5602(3) 0.1772(2) 0.16343(16) 0.0112(6) Uani 1 1 d . . . . .
C3 C 0.4784(3) 0.1594(3) 0.12939(16) 0.0125(7) Uani 1 1 d . . . . .
H3 H 0.4941 0.1730 0.0802 0.015 Uiso 1 1 calc R U . . .
C4 C 0.3739(3) 0.1223(3) 0.16525(17) 0.0158(7) Uani 1 1 d . . . . .
C5 C 0.3576(3) 0.1020(3) 0.23724(17) 0.0159(7) Uani 1 1 d . . . . .
H5 H 0.2910 0.0724 0.2632 0.019 Uiso 1 1 calc R U . . .
C6 C 0.4344(3) 0.1233(3) 0.27194(16) 0.0136(7) Uani 1 1 d . . . . .
H6 H 0.4167 0.1111 0.3212 0.016 Uiso 1 1 calc R U . . .
C7 C 0.2813(3) 0.1102(3) 0.12890(17) 0.0192(7) Uani 1 1 d . . . . .
H7A H 0.2506 0.0480 0.1519 0.029 Uiso 1 1 calc R U . . .
H7B H 0.3254 0.0964 0.0803 0.029 Uiso 1 1 calc R U . . .
H7C H 0.2072 0.1784 0.1307 0.029 Uiso 1 1 calc R U . . .
C8 C 0.6379(3) 0.1404(3) 0.33292(16) 0.0127(7) Uani 1 1 d . . . . .
C9 C 0.6864(3) 0.1863(3) 0.37455(16) 0.0138(7) Uani 1 1 d . . . . .
C10 C 0.6983(3) 0.1380(3) 0.44089(16) 0.0159(7) Uani 1 1 d . . . . .
H10 H 0.7265 0.1733 0.4684 0.019 Uiso 1 1 calc R U . . .
C11 C 0.6709(3) 0.0410(3) 0.46844(16) 0.0152(7) Uani 1 1 d . . . . .
C12 C 0.6363(3) -0.0102(3) 0.42481(16) 0.0153(7) Uani 1 1 d . . . . .
H12 H 0.6224 -0.0795 0.4405 0.018 Uiso 1 1 calc R U . . .
C13 C 0.6215(3) 0.0371(3) 0.35920(16) 0.0147(7) Uani 1 1 d . . . . .
H13 H 0.5995 -0.0018 0.3309 0.018 Uiso 1 1 calc R U . . .
C14 C 0.6856(3) -0.0094(3) 0.54008(17) 0.0210(8) Uani 1 1 d . . . . .
H14A H 0.6627 -0.0778 0.5499 0.031 Uiso 1 1 calc R U . . .
H14B H 0.6280 0.0429 0.5745 0.031 Uiso 1 1 calc R U . . .
H14C H 0.7757 -0.0262 0.5424 0.031 Uiso 1 1 calc R U . . .
C15 C 0.7012(3) 0.2634(3) 0.02889(15) 0.0149(7) Uani 1 1 d . . . . .
H15 H 0.6112 0.3128 0.0281 0.018 Uiso 1 1 calc R U . . .
C16 C 0.7346(3) 0.1744(3) -0.02063(16) 0.0188(7) Uani 1 1 d . . . . .
H16A H 0.7250 0.2097 -0.0669 0.028 Uiso 1 1 calc R U . . .
H16B H 0.6758 0.1301 -0.0031 0.028 Uiso 1 1 calc R U . . .
H16C H 0.8242 0.1263 -0.0237 0.028 Uiso 1 1 calc R U . . .
C17 C 0.7898(3) 0.3348(3) 0.00024(17) 0.0184(7) Uani 1 1 d . . . . .
H17A H 0.7772 0.3704 -0.0455 0.028 Uiso 1 1 calc R U . . .
H17B H 0.8804 0.2882 -0.0043 0.028 Uiso 1 1 calc R U . . .
H17C H 0.7687 0.3917 0.0321 0.028 Uiso 1 1 calc R U . . .
C18 C 0.8362(3) 0.0857(3) 0.12607(16) 0.0148(7) Uani 1 1 d . . . . .
H18 H 0.8400 0.0712 0.1760 0.018 Uiso 1 1 calc R U . . .
C19 C 0.8138(3) -0.0155(3) 0.10875(18) 0.0199(8) Uani 1 1 d . . . . .
H19A H 0.8881 -0.0814 0.1134 0.030 Uiso 1 1 calc R U . . .
H19B H 0.8039 -0.0044 0.0609 0.030 Uiso 1 1 calc R U . . .
H19C H 0.7350 -0.0257 0.1408 0.030 Uiso 1 1 calc R U . . .
C20 C 0.9693(3) 0.0959(3) 0.08554(17) 0.0194(7) Uani 1 1 d . . . . .
H20A H 1.0380 0.0317 0.0990 0.029 Uiso 1 1 calc R U . . .
H20B H 0.9777 0.1638 0.0963 0.029 Uiso 1 1 calc R U . . .
H20C H 0.9768 0.0987 0.0355 0.029 Uiso 1 1 calc R U . . .
C21 C 0.7317(4) 0.4030(3) 0.38377(19) 0.0323(9) Uani 1 1 d . . . . .
H21 H 0.6573 0.4634 0.3697 0.039 Uiso 1 1 calc R U . . .
C22 C 0.6888(5) 0.3888(4) 0.4613(2) 0.0449(12) Uani 1 1 d . . . . .
H22A H 0.6639 0.4603 0.4805 0.067 Uiso 1 1 calc R U . . .
H22B H 0.7601 0.3356 0.4799 0.067 Uiso 1 1 calc R U . . .
H22C H 0.6144 0.3614 0.4743 0.067 Uiso 1 1 calc R U . . .
C23 C 0.8452(4) 0.4499(3) 0.3585(2) 0.0277(9) Uani 1 1 d . . . . .
H23A H 0.8267 0.5144 0.3837 0.042 Uiso 1 1 calc R U . . .
H23B H 0.8570 0.4720 0.3086 0.042 Uiso 1 1 calc R U . . .
H23C H 0.9246 0.3931 0.3671 0.042 Uiso 1 1 calc R U . . .
C24 C 0.9367(3) 0.2054(3) 0.31787(17) 0.0192(7) Uani 1 1 d . . . . .
H24 H 0.9880 0.2535 0.2891 0.023 Uiso 1 1 calc R U . . .
C25 C 0.9681(3) 0.1068(3) 0.27659(18) 0.0213(8) Uani 1 1 d . . . . .
H25A H 1.0592 0.0619 0.2723 0.032 Uiso 1 1 calc R U . . .
H25B H 0.9526 0.1333 0.2301 0.032 Uiso 1 1 calc R U . . .
H25C H 0.9125 0.0617 0.3007 0.032 Uiso 1 1 calc R U . . .
C26 C 0.9857(4) 0.1645(3) 0.38468(18) 0.0269(9) Uani 1 1 d . . . . .
H26A H 1.0805 0.1335 0.3726 0.040 Uiso 1 1 calc R U . . .
H26B H 0.9486 0.1072 0.4107 0.040 Uiso 1 1 calc R U . . .
H26C H 0.9591 0.2266 0.4134 0.040 Uiso 1 1 calc R U . . .
Mo2 Mo 0.54060(3) 0.48293(2) 0.20920(2) 0.01033(8) Uani 1 1 d . . . . .
Br2 Br 0.46527(3) 0.49519(3) 0.09940(2) 0.01540(8) Uani 1 1 d . . . . .
P3 P 0.64796(8) 0.62519(7) 0.14346(4) 0.01205(18) Uani 1 1 d . . . . .
P4 P 0.33092(8) 0.46655(7) 0.29287(4) 0.01342(18) Uani 1 1 d . . . . .
N2 N 0.5077(3) 0.5962(2) 0.28516(13) 0.0140(6) Uani 1 1 d . . . . .
C27 C 0.6007(3) 0.6488(3) 0.28076(16) 0.0152(7) Uani 1 1 d . . . . .
C28 C 0.6826(3) 0.6685(3) 0.21577(16) 0.0134(7) Uani 1 1 d . . . . .
C29 C 0.7698(3) 0.7238(3) 0.21211(17) 0.0156(7) Uani 1 1 d . . . . .
H29 H 0.8224 0.7382 0.1679 0.019 Uiso 1 1 calc R U . . .
C30 C 0.7833(3) 0.7592(3) 0.27043(17) 0.0170(7) Uani 1 1 d . . . . .
C31 C 0.7056(3) 0.7355(3) 0.33441(17) 0.0191(8) Uani 1 1 d . . . . .
H31 H 0.7138 0.7568 0.3754 0.023 Uiso 1 1 calc R U . . .
C32 C 0.6168(3) 0.6815(3) 0.33981(17) 0.0179(7) Uani 1 1 d . . . . .
H32 H 0.5657 0.6664 0.3843 0.022 Uiso 1 1 calc R U . . .
C33 C 0.8768(3) 0.8212(3) 0.26486(19) 0.0233(8) Uani 1 1 d . . . . .
H33A H 0.9234 0.7918 0.3019 0.035 Uiso 1 1 calc R U . . .
H33B H 0.8288 0.9000 0.2696 0.035 Uiso 1 1 calc R U . . .
H33C H 0.9391 0.8121 0.2195 0.035 Uiso 1 1 calc R U . . .
C34 C 0.3809(3) 0.6452(3) 0.32399(16) 0.0141(7) Uani 1 1 d . . . . .
C35 C 0.2864(3) 0.5932(3) 0.33449(16) 0.0144(7) Uani 1 1 d . . . . .
C36 C 0.1587(3) 0.6434(3) 0.37118(16) 0.0177(7) Uani 1 1 d . . . . .
H36 H 0.0977 0.6049 0.3791 0.021 Uiso 1 1 calc R U . . .
C37 C 0.1177(3) 0.7461(3) 0.39627(16) 0.0186(7) Uani 1 1 d . . . . .
C38 C 0.2105(3) 0.7991(3) 0.38354(16) 0.0200(8) Uani 1 1 d . . . . .
H38 H 0.1853 0.8708 0.3989 0.024 Uiso 1 1 calc R U . . .
C39 C 0.3374(3) 0.7513(3) 0.34945(16) 0.0180(7) Uani 1 1 d . . . . .
H39 H 0.3975 0.7904 0.3428 0.022 Uiso 1 1 calc R U . . .
C40 C -0.0215(3) 0.8005(3) 0.43402(18) 0.0277(9) Uani 1 1 d . . . . .
H40A H -0.0563 0.8728 0.4099 0.042 Uiso 1 1 calc R U . . .
H40B H -0.0246 0.8103 0.4818 0.042 Uiso 1 1 calc R U . . .
H40C H -0.0735 0.7534 0.4348 0.042 Uiso 1 1 calc R U . . .
C41 C 0.5269(3) 0.7527(3) 0.11533(16) 0.0153(7) Uani 1 1 d . . . . .
H41 H 0.5068 0.7359 0.0738 0.018 Uiso 1 1 calc R U . . .
C42 C 0.3995(3) 0.7854(3) 0.17036(16) 0.0193(8) Uani 1 1 d . . . . .
H42A H 0.3356 0.8469 0.1509 0.029 Uiso 1 1 calc R U . . .
H42B H 0.4138 0.8083 0.2107 0.029 Uiso 1 1 calc R U . . .
H42C H 0.3672 0.7219 0.1849 0.029 Uiso 1 1 calc R U . . .
C43 C 0.5779(3) 0.8517(3) 0.09276(18) 0.0219(8) Uani 1 1 d . . . . .
H43A H 0.5155 0.9126 0.0719 0.033 Uiso 1 1 calc R U . . .
H43B H 0.6612 0.8299 0.0585 0.033 Uiso 1 1 calc R U . . .
H43C H 0.5896 0.8760 0.1334 0.033 Uiso 1 1 calc R U . . .
C44 C 0.7848(3) 0.5952(3) 0.06400(16) 0.0148(7) Uani 1 1 d . . . . .
H44 H 0.8239 0.5128 0.0674 0.018 Uiso 1 1 calc R U . . .
C45 C 0.8979(3) 0.6382(3) 0.05426(17) 0.0205(8) Uani 1 1 d . . . . .
H45A H 0.9633 0.6112 0.0120 0.031 Uiso 1 1 calc R U . . .
H45B H 0.9362 0.6117 0.0945 0.031 Uiso 1 1 calc R U . . .
H45C H 0.8669 0.7193 0.0500 0.031 Uiso 1 1 calc R U . . .
C46 C 0.7331(3) 0.6230(3) -0.00226(16) 0.0187(7) Uani 1 1 d . . . . .
H46A H 0.8026 0.5892 -0.0414 0.028 Uiso 1 1 calc R U . . .
H46B H 0.7029 0.7035 -0.0124 0.028 Uiso 1 1 calc R U . . .
H46C H 0.6609 0.5941 0.0049 0.028 Uiso 1 1 calc R U . . .
C47 C 0.1873(3) 0.4839(3) 0.25953(17) 0.0193(7) Uani 1 1 d . . . . .
H47 H 0.1126 0.4867 0.3007 0.023 Uiso 1 1 calc R U . . .
C48 C 0.1500(3) 0.5921(3) 0.21398(18) 0.0223(8) Uani 1 1 d . . . . .
H48A H 0.0674 0.6024 0.2031 0.033 Uiso 1 1 calc R U . . .
H48B H 0.2175 0.5889 0.1707 0.033 Uiso 1 1 calc R U . . .
H48C H 0.1412 0.6542 0.2389 0.033 Uiso 1 1 calc R U . . .
C49 C 0.2087(3) 0.3846(3) 0.22111(19) 0.0261(8) Uani 1 1 d . . . . .
H49A H 0.1301 0.3936 0.2062 0.039 Uiso 1 1 calc R U . . .
H49B H 0.2280 0.3168 0.2521 0.039 Uiso 1 1 calc R U . . .
H49C H 0.2815 0.3794 0.1802 0.039 Uiso 1 1 calc R U . . .
C50 C 0.3282(3) 0.3569(3) 0.36572(16) 0.0189(7) Uani 1 1 d . . . . .
H50 H 0.3843 0.2851 0.3458 0.023 Uiso 1 1 calc R U . . .
C51 C 0.3915(4) 0.3747(3) 0.41878(18) 0.0288(9) Uani 1 1 d . . . . .
H51A H 0.4154 0.3064 0.4488 0.043 Uiso 1 1 calc R U . . .
H51B H 0.3303 0.4345 0.4472 0.043 Uiso 1 1 calc R U . . .
H51C H 0.4694 0.3947 0.3944 0.043 Uiso 1 1 calc R U . . .
C52 C 0.1967(4) 0.3431(3) 0.4022(2) 0.0329(10) Uani 1 1 d . . . . .
H52A H 0.2065 0.2855 0.4407 0.049 Uiso 1 1 calc R U . . .
H52B H 0.1621 0.3217 0.3690 0.049 Uiso 1 1 calc R U . . .
H52C H 0.1369 0.4133 0.4203 0.049 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 Mo2 2.1720(4) . ?
Mo1 N1 2.190(2) . ?
Mo1 P2 2.5211(9) . ?
Mo1 P1 2.5319(8) . ?
Mo1 Br1 2.5694(4) . ?
P1 C2 1.815(3) . ?
P1 C15 1.844(3) . ?
P1 C18 1.873(3) . ?
P2 C9 1.813(3) . ?
P2 C21 1.846(4) . ?
P2 C24 1.863(3) . ?
N1 C8 1.411(4) . ?
N1 C1 1.415(4) . ?
C1 C6 1.403(4) . ?
C1 C2 1.415(4) . ?
C2 C3 1.393(4) . ?
C3 C4 1.397(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(4) . ?
C4 C7 1.499(4) . ?
C5 C6 1.377(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C13 1.406(4) . ?
C8 C9 1.419(4) . ?
C9 C10 1.394(4) . ?
C10 C11 1.384(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(4) . ?
C11 C14 1.505(4) . ?
C12 C13 1.385(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.528(4) . ?
C15 C17 1.529(4) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.530(4) . ?
C18 C20 1.539(4) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.496(5) . ?
C21 C23 1.534(5) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.524(5) . ?
C24 C26 1.537(4) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
Mo2 N2 2.164(2) . ?
Mo2 P3 2.5379(9) . ?
Mo2 Br2 2.5441(4) . ?
Mo2 P4 2.5512(9) . ?
P3 C28 1.826(3) . ?
P3 C41 1.860(3) . ?
P3 C44 1.873(3) . ?
P4 C35 1.815(3) . ?
P4 C50 1.858(3) . ?
P4 C47 1.859(3) . ?
N2 C34 1.407(4) . ?
N2 C27 1.417(4) . ?
C27 C32 1.403(4) . ?
C27 C28 1.416(4) . ?
C28 C29 1.388(4) . ?
C29 C30 1.393(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.393(5) . ?
C30 C33 1.508(5) . ?
C31 C32 1.384(5) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.403(4) . ?
C34 C39 1.420(4) . ?
C35 C36 1.404(4) . ?
C36 C37 1.379(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.390(5) . ?
C37 C40 1.515(5) . ?
C38 C39 1.376(5) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.524(4) . ?
C41 C43 1.533(4) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.520(4) . ?
C44 C46 1.541(4) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C49 1.525(4) . ?
C47 C48 1.530(5) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C52 1.522(5) . ?
C50 C51 1.528(5) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 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
Mo2 Mo1 N1 110.66(7) . . ?
Mo2 Mo1 P2 113.51(2) . . ?
N1 Mo1 P2 78.38(7) . . ?
Mo2 Mo1 P1 105.04(2) . . ?
N1 Mo1 P1 73.74(7) . . ?
P2 Mo1 P1 138.36(3) . . ?
Mo2 Mo1 Br1 108.309(15) . . ?
N1 Mo1 Br1 141.03(7) . . ?
P2 Mo1 Br1 86.30(2) . . ?
P1 Mo1 Br1 96.34(2) . . ?
C2 P1 C15 109.20(14) . . ?
C2 P1 C18 101.42(14) . . ?
C15 P1 C18 108.73(15) . . ?
C2 P1 Mo1 97.96(10) . . ?
C15 P1 Mo1 130.13(11) . . ?
C18 P1 Mo1 105.62(10) . . ?
C9 P2 C21 113.70(16) . . ?
C9 P2 C24 100.46(15) . . ?
C21 P2 C24 107.67(17) . . ?
C9 P2 Mo1 101.04(10) . . ?
C21 P2 Mo1 121.29(14) . . ?
C24 P2 Mo1 110.70(11) . . ?
C8 N1 C1 118.7(2) . . ?
C8 N1 Mo1 121.95(19) . . ?
C1 N1 Mo1 119.34(19) . . ?
C6 C1 N1 125.7(3) . . ?
C6 C1 C2 115.9(3) . . ?
N1 C1 C2 118.3(3) . . ?
C3 C2 C1 121.3(3) . . ?
C3 C2 P1 125.2(2) . . ?
C1 C2 P1 113.5(2) . . ?
C2 C3 C4 122.1(3) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C5 116.1(3) . . ?
C3 C4 C7 121.8(3) . . ?
C5 C4 C7 122.1(3) . . ?
C6 C5 C4 122.5(3) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C5 C6 C1 122.0(3) . . ?
C5 C6 H6 119.0 . . ?
C1 C6 H6 119.0 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C8 N1 124.2(3) . . ?
C13 C8 C9 115.2(3) . . ?
N1 C8 C9 120.6(3) . . ?
C10 C9 C8 120.8(3) . . ?
C10 C9 P2 122.2(2) . . ?
C8 C9 P2 115.8(2) . . ?
C11 C10 C9 122.9(3) . . ?
C11 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
C10 C11 C12 116.3(3) . . ?
C10 C11 C14 121.6(3) . . ?
C12 C11 C14 122.0(3) . . ?
C13 C12 C11 121.9(3) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C12 C13 C8 122.4(3) . . ?
C12 C13 H13 118.8 . . ?
C8 C13 H13 118.8 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C17 109.4(3) . . ?
C16 C15 P1 118.4(2) . . ?
C17 C15 P1 108.8(2) . . ?
C16 C15 H15 106.5 . . ?
C17 C15 H15 106.5 . . ?
P1 C15 H15 106.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C20 112.2(3) . . ?
C19 C18 P1 115.4(2) . . ?
C20 C18 P1 112.0(2) . . ?
C19 C18 H18 105.4 . . ?
C20 C18 H18 105.4 . . ?
P1 C18 H18 105.4 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C23 113.2(3) . . ?
C22 C21 P2 120.8(3) . . ?
C23 C21 P2 108.6(3) . . ?
C22 C21 H21 104.1 . . ?
C23 C21 H21 104.1 . . ?
P2 C21 H21 104.1 . . ?
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 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C26 109.1(3) . . ?
C25 C24 P2 110.7(2) . . ?
C26 C24 P2 115.8(2) . . ?
C25 C24 H24 106.9 . . ?
C26 C24 H24 106.9 . . ?
P2 C24 H24 106.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 Mo2 Mo1 114.69(7) . . ?
N2 Mo2 P3 75.04(7) . . ?
Mo1 Mo2 P3 106.74(2) . . ?
N2 Mo2 Br2 135.47(7) . . ?
Mo1 Mo2 Br2 109.113(14) . . ?
P3 Mo2 Br2 85.38(2) . . ?
N2 Mo2 P4 78.23(7) . . ?
Mo1 Mo2 P4 109.03(2) . . ?
P3 Mo2 P4 141.79(3) . . ?
Br2 Mo2 P4 95.20(2) . . ?
C28 P3 C41 102.72(14) . . ?
C28 P3 C44 115.50(15) . . ?
C41 P3 C44 103.78(14) . . ?
C28 P3 Mo2 99.43(11) . . ?
C41 P3 Mo2 111.05(11) . . ?
C44 P3 Mo2 122.86(10) . . ?
C35 P4 C50 104.74(15) . . ?
C35 P4 C47 103.46(15) . . ?
C50 P4 C47 104.96(16) . . ?
C35 P4 Mo2 97.21(11) . . ?
C50 P4 Mo2 122.73(11) . . ?
C47 P4 Mo2 120.34(11) . . ?
C34 N2 C27 117.3(2) . . ?
C34 N2 Mo2 119.5(2) . . ?
C27 N2 Mo2 120.04(19) . . ?
C32 C27 C28 117.6(3) . . ?
C32 C27 N2 122.0(3) . . ?
C28 C27 N2 120.4(3) . . ?
C29 C28 C27 119.6(3) . . ?
C29 C28 P3 127.4(2) . . ?
C27 C28 P3 112.8(2) . . ?
C28 C29 C30 122.8(3) . . ?
C28 C29 H29 118.6 . . ?
C30 C29 H29 118.6 . . ?
C29 C30 C31 116.9(3) . . ?
C29 C30 C33 121.8(3) . . ?
C31 C30 C33 121.3(3) . . ?
C32 C31 C30 121.7(3) . . ?
C32 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C31 C32 C27 121.2(3) . . ?
C31 C32 H32 119.4 . . ?
C27 C32 H32 119.4 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 N2 120.2(3) . . ?
C35 C34 C39 116.1(3) . . ?
N2 C34 C39 123.5(3) . . ?
C34 C35 C36 120.5(3) . . ?
C34 C35 P4 118.0(2) . . ?
C36 C35 P4 121.3(2) . . ?
C37 C36 C35 122.9(3) . . ?
C37 C36 H36 118.5 . . ?
C35 C36 H36 118.5 . . ?
C36 C37 C38 116.4(3) . . ?
C36 C37 C40 122.2(3) . . ?
C38 C37 C40 121.4(3) . . ?
C39 C38 C37 122.4(3) . . ?
C39 C38 H38 118.8 . . ?
C37 C38 H38 118.8 . . ?
C38 C39 C34 121.7(3) . . ?
C38 C39 H39 119.2 . . ?
C34 C39 H39 119.2 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C43 109.6(3) . . ?
C42 C41 P3 112.7(2) . . ?
C43 C41 P3 113.2(2) . . ?
C42 C41 H41 107.0 . . ?
C43 C41 H41 107.0 . . ?
P3 C41 H41 107.0 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C46 110.7(3) . . ?
C45 C44 P3 119.8(2) . . ?
C46 C44 P3 110.8(2) . . ?
C45 C44 H44 104.7 . . ?
C46 C44 H44 104.7 . . ?
P3 C44 H44 104.7 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C49 C47 C48 111.1(3) . . ?
C49 C47 P4 110.9(2) . . ?
C48 C47 P4 112.6(2) . . ?
C49 C47 H47 107.3 . . ?
C48 C47 H47 107.3 . . ?
P4 C47 H47 107.3 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C52 C50 C51 110.0(3) . . ?
C52 C50 P4 116.7(3) . . ?
C51 C50 P4 109.3(2) . . ?
C52 C50 H50 106.8 . . ?
C51 C50 H50 106.8 . . ?
P4 C50 H50 106.8 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 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
C8 N1 C1 C6 31.8(4) . . . . ?
Mo1 N1 C1 C6 -147.7(3) . . . . ?
C8 N1 C1 C2 -152.4(3) . . . . ?
Mo1 N1 C1 C2 28.1(4) . . . . ?
C6 C1 C2 C3 3.7(4) . . . . ?
N1 C1 C2 C3 -172.5(3) . . . . ?
C6 C1 C2 P1 -176.2(2) . . . . ?
N1 C1 C2 P1 7.6(4) . . . . ?
C15 P1 C2 C3 11.7(3) . . . . ?
C18 P1 C2 C3 -102.9(3) . . . . ?
Mo1 P1 C2 C3 149.3(3) . . . . ?
C15 P1 C2 C1 -168.4(2) . . . . ?
C18 P1 C2 C1 77.0(2) . . . . ?
Mo1 P1 C2 C1 -30.8(2) . . . . ?
C1 C2 C3 C4 -2.6(5) . . . . ?
P1 C2 C3 C4 177.3(2) . . . . ?
C2 C3 C4 C5 -1.2(5) . . . . ?
C2 C3 C4 C7 176.1(3) . . . . ?
C3 C4 C5 C6 3.8(5) . . . . ?
C7 C4 C5 C6 -173.4(3) . . . . ?
C4 C5 C6 C1 -2.8(5) . . . . ?
N1 C1 C6 C5 174.8(3) . . . . ?
C2 C1 C6 C5 -1.1(5) . . . . ?
C1 N1 C8 C13 19.0(4) . . . . ?
Mo1 N1 C8 C13 -161.5(2) . . . . ?
C1 N1 C8 C9 -164.4(3) . . . . ?
Mo1 N1 C8 C9 15.0(4) . . . . ?
C13 C8 C9 C10 -8.7(4) . . . . ?
N1 C8 C9 C10 174.5(3) . . . . ?
C13 C8 C9 P2 158.7(2) . . . . ?
N1 C8 C9 P2 -18.2(4) . . . . ?
C21 P2 C9 C10 -49.2(3) . . . . ?
C24 P2 C9 C10 65.5(3) . . . . ?
Mo1 P2 C9 C10 179.2(2) . . . . ?
C21 P2 C9 C8 143.6(3) . . . . ?
C24 P2 C9 C8 -101.7(3) . . . . ?
Mo1 P2 C9 C8 12.0(3) . . . . ?
C8 C9 C10 C11 3.5(5) . . . . ?
P2 C9 C10 C11 -163.0(3) . . . . ?
C9 C10 C11 C12 3.1(5) . . . . ?
C9 C10 C11 C14 179.6(3) . . . . ?
C10 C11 C12 C13 -4.2(5) . . . . ?
C14 C11 C12 C13 179.3(3) . . . . ?
C11 C12 C13 C8 -1.3(5) . . . . ?
N1 C8 C13 C12 -175.6(3) . . . . ?
C9 C8 C13 C12 7.6(4) . . . . ?
C2 P1 C15 C16 -73.7(3) . . . . ?
C18 P1 C15 C16 36.2(3) . . . . ?
Mo1 P1 C15 C16 167.28(18) . . . . ?
C2 P1 C15 C17 160.6(2) . . . . ?
C18 P1 C15 C17 -89.6(2) . . . . ?
Mo1 P1 C15 C17 41.6(3) . . . . ?
C2 P1 C18 C19 43.4(3) . . . . ?
C15 P1 C18 C19 -71.6(3) . . . . ?
Mo1 P1 C18 C19 145.1(2) . . . . ?
C2 P1 C18 C20 173.4(2) . . . . ?
C15 P1 C18 C20 58.4(3) . . . . ?
Mo1 P1 C18 C20 -84.9(2) . . . . ?
C9 P2 C21 C22 19.4(4) . . . . ?
C24 P2 C21 C22 -90.9(4) . . . . ?
Mo1 P2 C21 C22 140.2(3) . . . . ?
C9 P2 C21 C23 152.6(2) . . . . ?
C24 P2 C21 C23 42.2(3) . . . . ?
Mo1 P2 C21 C23 -86.7(3) . . . . ?
C9 P2 C24 C25 58.3(3) . . . . ?
C21 P2 C24 C25 177.5(2) . . . . ?
Mo1 P2 C24 C25 -47.9(2) . . . . ?
C9 P2 C24 C26 -66.6(3) . . . . ?
C21 P2 C24 C26 52.6(3) . . . . ?
Mo1 P2 C24 C26 -172.8(2) . . . . ?
C34 N2 C27 C32 48.5(4) . . . . ?
Mo2 N2 C27 C32 -151.6(2) . . . . ?
C34 N2 C27 C28 -132.4(3) . . . . ?
Mo2 N2 C27 C28 27.5(4) . . . . ?
C32 C27 C28 C29 -3.4(5) . . . . ?
N2 C27 C28 C29 177.6(3) . . . . ?
C32 C27 C28 P3 -178.4(2) . . . . ?
N2 C27 C28 P3 2.5(4) . . . . ?
C41 P3 C28 C29 -83.7(3) . . . . ?
C44 P3 C28 C29 28.5(3) . . . . ?
Mo2 P3 C28 C29 162.0(3) . . . . ?
C41 P3 C28 C27 90.8(2) . . . . ?
C44 P3 C28 C27 -156.9(2) . . . . ?
Mo2 P3 C28 C27 -23.4(2) . . . . ?
C27 C28 C29 C30 1.7(5) . . . . ?
P3 C28 C29 C30 176.0(3) . . . . ?
C28 C29 C30 C31 0.8(5) . . . . ?
C28 C29 C30 C33 -178.7(3) . . . . ?
C29 C30 C31 C32 -1.5(5) . . . . ?
C33 C30 C31 C32 178.0(3) . . . . ?
C30 C31 C32 C27 -0.3(5) . . . . ?
C28 C27 C32 C31 2.7(5) . . . . ?
N2 C27 C32 C31 -178.2(3) . . . . ?
C27 N2 C34 C35 -175.5(3) . . . . ?
Mo2 N2 C34 C35 24.5(4) . . . . ?
C27 N2 C34 C39 9.9(4) . . . . ?
Mo2 N2 C34 C39 -150.1(2) . . . . ?
N2 C34 C35 C36 -177.9(3) . . . . ?
C39 C34 C35 C36 -2.9(4) . . . . ?
N2 C34 C35 P4 -3.2(4) . . . . ?
C39 C34 C35 P4 171.7(2) . . . . ?
C50 P4 C35 C34 112.7(3) . . . . ?
C47 P4 C35 C34 -137.6(3) . . . . ?
Mo2 P4 C35 C34 -13.9(3) . . . . ?
C50 P4 C35 C36 -72.7(3) . . . . ?
C47 P4 C35 C36 37.0(3) . . . . ?
Mo2 P4 C35 C36 160.6(2) . . . . ?
C34 C35 C36 C37 2.5(5) . . . . ?
P4 C35 C36 C37 -172.0(3) . . . . ?
C35 C36 C37 C38 -0.1(5) . . . . ?
C35 C36 C37 C40 178.3(3) . . . . ?
C36 C37 C38 C39 -1.7(5) . . . . ?
C40 C37 C38 C39 179.9(3) . . . . ?
C37 C38 C39 C34 1.2(5) . . . . ?
C35 C34 C39 C38 1.2(5) . . . . ?
N2 C34 C39 C38 175.9(3) . . . . ?
C28 P3 C41 C42 -65.7(3) . . . . ?
C44 P3 C41 C42 173.7(2) . . . . ?
Mo2 P3 C41 C42 39.8(2) . . . . ?
C28 P3 C41 C43 59.4(3) . . . . ?
C44 P3 C41 C43 -61.2(3) . . . . ?
Mo2 P3 C41 C43 164.9(2) . . . . ?
C28 P3 C44 C45 -17.7(3) . . . . ?
C41 P3 C44 C45 93.9(3) . . . . ?
Mo2 P3 C44 C45 -139.3(2) . . . . ?
C28 P3 C44 C46 -148.5(2) . . . . ?
C41 P3 C44 C46 -36.9(2) . . . . ?
Mo2 P3 C44 C46 89.9(2) . . . . ?
C35 P4 C47 C49 178.9(2) . . . . ?
C50 P4 C47 C49 -71.5(3) . . . . ?
Mo2 P4 C47 C49 72.1(3) . . . . ?
C35 P4 C47 C48 53.8(3) . . . . ?
C50 P4 C47 C48 163.4(2) . . . . ?
Mo2 P4 C47 C48 -53.0(3) . . . . ?
C35 P4 C50 C52 82.9(3) . . . . ?
C47 P4 C50 C52 -25.7(3) . . . . ?
Mo2 P4 C50 C52 -168.2(2) . . . . ?
C35 P4 C50 C51 -42.7(3) . . . . ?
C47 P4 C50 C51 -151.3(2) . . . . ?
Mo2 P4 C50 C51 66.2(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C15 H15 Br2 1.00 2.73 3.446(3) 128.8 .
C17 H17A Br2 0.98 3.07 3.811(3) 133.1 2_665
C20 H20B Br1 0.98 2.85 3.779(3) 158.9 .
C24 H24 Br1 1.00 2.91 3.469(3) 116.0 .
C25 H25B Br1 0.98 2.99 3.668(4) 127.7 .
C44 H44 Br1 1.00 2.61 3.395(3) 135.6 .
C46 H46C Br2 0.98 2.99 3.872(3) 150.2 .
C48 H48B Br2 0.98 2.71 3.590(3) 148.9 .
C49 H49A Br1 0.98 3.02 3.980(3) 166.4 1_455
C49 H49C Br2 0.98 2.94 3.769(4) 142.5 .
C50 H50 N1 1.00 2.62 3.448(4) 140.6 .

_refine_diff_density_max         1.137
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.112

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_SM-882a_faces
_audit_block_doi                 10.5517/ccdc.csd.cc2qfw9c
_database_code_depnum_ccdc_archive 'CCDC 2515783'
loop_
_audit_author_name
_audit_author_address
'Thomas Emge'
;Rutgers University
United States of America
;
_audit_update_record             
;
2025-12-14 deposited with the CCDC.	2026-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H40 Br Mo N O P2'
_chemical_formula_weight         620.38

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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

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

_cell_length_a                   11.4244(3)
_cell_length_b                   9.5870(3)
_cell_length_c                   12.5215(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.018(2)
_cell_angle_gamma                90
_cell_volume                     1361.15(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    8033
_cell_measurement_theta_min      3.5690
_cell_measurement_theta_max      77.8200

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_F_000             636
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.021
_exptl_absorpt_coefficient_mu    6.906
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.503
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024) 
Numerical absorption correction based on gaussian integration over 
a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            12854
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         4.612
_diffrn_reflns_theta_max         70.074
_diffrn_reflns_theta_full        67.684
_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 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2580
_reflns_number_gt                2405
_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       'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0730P)²+4.2000P] 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         2580
_refine_ls_number_parameters     175
_refine_ls_number_restraints     350
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_ref         0.1497
_refine_ls_wR_factor_gt          0.1475
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.008
_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 0.74865(5) 0.86252(6) 0.70755(5) 0.0295(2) Uani 0.5 1 d . U P A .
Br1 Br 0.75295(8) 1.05678(11) 0.84769(10) 0.0561(3) Uani 0.5 1 d . U P . .
O1 O 0.7581(5) 0.9170(7) 0.5785(5) 0.0400(13) Uani 0.5 1 d . U P . .
N1 N 0.7500 0.6469(5) 0.7500 0.0516(15) Uani 1 2 d S TU P . .
P1 P 0.53986(8) 0.80985(10) 0.70678(8) 0.0275(3) Uani 1 1 d . U . . .
C1 C 0.6510(3) 0.5726(4) 0.7792(4) 0.0373(9) Uani 1 1 d . U . . .
C2 C 0.5402(3) 0.6383(4) 0.7657(3) 0.0284(8) Uani 1 1 d . U . . .
C3 C 0.4430(3) 0.5729(4) 0.8021(3) 0.0310(8) Uani 1 1 d . U . . .
H3 H 0.3688 0.6189 0.7928 0.037 Uiso 1 1 calc R U . . .
C4 C 0.4514(4) 0.4435(4) 0.8513(3) 0.0349(9) Uani 1 1 d . U . . .
C5 C 0.5617(4) 0.3785(5) 0.8631(3) 0.0404(10) Uani 1 1 d . U . . .
H5 H 0.5701 0.2894 0.8963 0.048 Uiso 1 1 calc R U . . .
C6 C 0.6589(4) 0.4412(4) 0.8274(4) 0.0437(10) Uani 1 1 d . U . . .
H6 H 0.7325 0.3937 0.8358 0.052 Uiso 1 1 calc R U . . .
C7 C 0.3475(5) 0.3773(5) 0.8957(4) 0.0457(11) Uani 1 1 d . U . . .
H7A H 0.3517 0.2757 0.8883 0.069 Uiso 1 1 calc R U . . .
H7B H 0.2740 0.4115 0.8557 0.069 Uiso 1 1 calc R U . . .
H7C H 0.3494 0.4016 0.9719 0.069 Uiso 1 1 calc R U . . .
C8 C 0.4223(3) 0.9104(4) 0.7575(3) 0.0259(7) Uani 1 1 d . U . . .
H8 H 0.3465 0.8583 0.7402 0.031 Uiso 1 1 calc R U . . .
C9 C 0.4450(4) 0.9291(5) 0.8788(3) 0.0391(9) Uani 1 1 d . U . . .
H9A H 0.3779 0.9772 0.9041 0.059 Uiso 1 1 calc R U . . .
H9B H 0.5167 0.9846 0.8971 0.059 Uiso 1 1 calc R U . . .
H9C H 0.4551 0.8375 0.9134 0.059 Uiso 1 1 calc R U . . .
C10 C 0.4103(4) 1.0512(4) 0.6998(3) 0.0361(9) Uani 1 1 d . U . . .
H10A H 0.3519 1.1085 0.7309 0.054 Uiso 1 1 calc R U . . .
H10B H 0.3845 1.0363 0.6231 0.054 Uiso 1 1 calc R U . . .
H10C H 0.4866 1.0990 0.7085 0.054 Uiso 1 1 calc R U . . .
C11 C 0.4691(8) 0.7816(14) 0.5557(11) 0.0321(16) Uani 0.5 1 d D U P A 1
H11 H 0.4712 0.8736 0.5182 0.039 Uiso 0.5 1 calc R U P A 1
C12 C 0.5474(9) 0.6796(10) 0.4999(7) 0.0374(16) Uani 0.5 1 d D U P A 1
H12A H 0.5098 0.6596 0.4269 0.056 Uiso 0.5 1 calc R U P A 1
H12B H 0.5570 0.5926 0.5411 0.056 Uiso 0.5 1 calc R U P A 1
H12C H 0.6248 0.7220 0.4963 0.056 Uiso 0.5 1 calc R U P A 1
C13 C 0.3424(9) 0.7359(18) 0.5457(12) 0.058(2) Uani 0.5 1 d D U P A 1
H13A H 0.3086 0.7389 0.4700 0.086 Uiso 0.5 1 calc R U P A 1
H13B H 0.2980 0.7984 0.5878 0.086 Uiso 0.5 1 calc R U P A 1
H13C H 0.3381 0.6404 0.5729 0.086 Uiso 0.5 1 calc R U P A 1
C11B C 0.5083(8) 0.7864(14) 0.5685(11) 0.0321(16) Uani 0.5 1 d D U P A 2
H11B H 0.5073 0.8807 0.5343 0.039 Uiso 0.5 1 calc R U P A 2
C12B C 0.6080(9) 0.7014(10) 0.5258(8) 0.0374(16) Uani 0.5 1 d D U P A 2
H12D H 0.5901 0.6894 0.4478 0.056 Uiso 0.5 1 calc R U P A 2
H12E H 0.6141 0.6097 0.5607 0.056 Uiso 0.5 1 calc R U P A 2
H12F H 0.6830 0.7513 0.5419 0.056 Uiso 0.5 1 calc R U P A 2
C13B C 0.3886(9) 0.7217(18) 0.5375(12) 0.058(2) Uani 0.5 1 d D U P A 2
H13D H 0.3788 0.6997 0.4605 0.086 Uiso 0.5 1 calc R U P A 2
H13E H 0.3272 0.7875 0.5529 0.086 Uiso 0.5 1 calc R U P A 2
H13F H 0.3822 0.6359 0.5790 0.086 Uiso 0.5 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 Mo1 1.0598(12) 2_656 ?
Mo1 O1 1.715(6) . ?
Mo1 Br1 1.9860(11) 2_656 ?
Mo1 N1 2.134(5) . ?
Mo1 P1 2.4371(10) . ?
Mo1 Br1 2.5552(12) . ?
Mo1 P1 2.5710(11) 2_656 ?
Br1 O1 1.642(7) 2_656 ?
Br1 Mo1 1.9860(11) 2_656 ?
Br1 Br1 2.439(3) 2_656 ?
O1 Br1 1.642(7) 2_656 ?
N1 C1 1.422(5) 2_656 ?
N1 C1 1.422(5) . ?
N1 Mo1 2.134(5) 2_656 ?
P1 C11B 1.739(12) . ?
P1 C2 1.802(4) . ?
P1 C8 1.830(4) . ?
P1 C11 1.983(12) . ?
P1 Mo1 2.5710(11) 2_656 ?
C1 C6 1.395(6) . ?
C1 C2 1.406(5) . ?
C2 C3 1.400(5) . ?
C3 C4 1.382(6) . ?
C4 C5 1.398(6) . ?
C4 C7 1.511(6) . ?
C5 C6 1.384(7) . ?
C8 C9 1.520(5) . ?
C8 C10 1.529(5) . ?
C11 C13 1.503(11) . ?
C11 C12 1.548(9) . ?
C11B C13B 1.508(11) . ?
C11B C12B 1.548(8) . ?

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
Mo1 Mo1 O1 161.5(2) 2_656 . ?
Mo1 Mo1 Br1 110.32(4) 2_656 2_656 ?
O1 Mo1 Br1 52.0(2) . 2_656 ?
Mo1 Mo1 N1 75.62(4) 2_656 . ?
O1 Mo1 N1 122.0(2) . . ?
Br1 Mo1 N1 174.05(6) 2_656 . ?
Mo1 Mo1 P1 84.98(6) 2_656 . ?
O1 Mo1 P1 103.51(18) . . ?
Br1 Mo1 P1 103.04(4) 2_656 . ?
N1 Mo1 P1 77.15(3) . . ?
Mo1 Mo1 Br1 46.79(3) 2_656 . ?
O1 Mo1 Br1 115.3(2) . . ?
Br1 Mo1 Br1 63.53(7) 2_656 . ?
N1 Mo1 Br1 122.41(5) . . ?
P1 Mo1 Br1 95.19(4) . . ?
Mo1 Mo1 P1 70.78(6) 2_656 2_656 ?
O1 Mo1 P1 106.80(18) . 2_656 ?
Br1 Mo1 P1 107.32(4) 2_656 2_656 ?
N1 Mo1 P1 74.22(3) . 2_656 ?
P1 Mo1 P1 146.14(4) . 2_656 ?
Br1 Mo1 P1 85.32(4) . 2_656 ?
O1 Br1 Mo1 55.4(2) 2_656 2_656 ?
O1 Br1 Br1 124.8(2) 2_656 2_656 ?
Mo1 Br1 Br1 69.68(4) 2_656 2_656 ?
O1 Br1 Mo1 78.2(2) 2_656 . ?
Mo1 Br1 Mo1 22.89(3) 2_656 . ?
Br1 Br1 Mo1 46.79(3) 2_656 . ?
Br1 O1 Mo1 72.5(3) 2_656 . ?
C1 N1 C1 119.9(5) 2_656 . ?
C1 N1 Mo1 124.6(2) 2_656 2_656 ?
C1 N1 Mo1 113.8(2) . 2_656 ?
C1 N1 Mo1 113.8(2) 2_656 . ?
C1 N1 Mo1 124.6(2) . . ?
Mo1 N1 Mo1 28.75(7) 2_656 . ?
C11B P1 C2 106.2(5) . . ?
C11B P1 C8 110.0(3) . . ?
C2 P1 C8 107.68(17) . . ?
C2 P1 C11 104.3(4) . . ?
C8 P1 C11 99.9(3) . . ?
C11B P1 Mo1 96.6(3) . . ?
C2 P1 Mo1 103.56(12) . . ?
C8 P1 Mo1 130.49(13) . . ?
C11 P1 Mo1 108.5(3) . . ?
C11B P1 Mo1 120.7(3) . 2_656 ?
C2 P1 Mo1 93.08(12) . 2_656 ?
C8 P1 Mo1 116.37(12) . 2_656 ?
C11 P1 Mo1 132.7(3) . 2_656 ?
Mo1 P1 Mo1 24.24(3) . 2_656 ?
C6 C1 C2 117.9(4) . . ?
C6 C1 N1 123.5(4) . . ?
C2 C1 N1 118.5(4) . . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 P1 125.5(3) . . ?
C1 C2 P1 114.5(3) . . ?
C4 C3 C2 122.2(4) . . ?
C3 C4 C5 117.4(4) . . ?
C3 C4 C7 121.7(4) . . ?
C5 C4 C7 120.8(4) . . ?
C6 C5 C4 121.4(4) . . ?
C5 C6 C1 121.3(4) . . ?
C9 C8 C10 111.3(3) . . ?
C9 C8 P1 111.5(3) . . ?
C10 C8 P1 109.2(2) . . ?
C13 C11 C12 112.4(8) . . ?
C13 C11 P1 113.3(9) . . ?
C12 C11 P1 109.0(7) . . ?
C13B C11B C12B 112.1(8) . . ?
C13B C11B P1 112.4(10) . . ?
C12B C11B P1 109.9(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 Mo1 O1 Br1 -19.6(7) 2_656 . . 2_656 ?
N1 Mo1 O1 Br1 179.27(6) . . . 2_656 ?
P1 Mo1 O1 Br1 96.13(15) . . . 2_656 ?
Br1 Mo1 O1 Br1 -6.4(2) . . . 2_656 ?
P1 Mo1 O1 Br1 -99.14(15) 2_656 . . 2_656 ?
C1 N1 C1 C6 29.7(3) 2_656 . . . ?
Mo1 N1 C1 C6 -135.8(4) 2_656 . . . ?
Mo1 N1 C1 C6 -166.5(3) . . . . ?
C1 N1 C1 C2 -154.7(4) 2_656 . . . ?
Mo1 N1 C1 C2 39.8(4) 2_656 . . . ?
Mo1 N1 C1 C2 9.2(5) . . . . ?
C6 C1 C2 C3 1.3(6) . . . . ?
N1 C1 C2 C3 -174.5(3) . . . . ?
C6 C1 C2 P1 178.1(3) . . . . ?
N1 C1 C2 P1 2.2(5) . . . . ?
C11B P1 C2 C3 -92.1(4) . . . . ?
C8 P1 C2 C3 25.7(4) . . . . ?
C11 P1 C2 C3 -79.8(4) . . . . ?
Mo1 P1 C2 C3 166.8(3) . . . . ?
Mo1 P1 C2 C3 144.7(3) 2_656 . . . ?
C11B P1 C2 C1 91.3(4) . . . . ?
C8 P1 C2 C1 -150.8(3) . . . . ?
C11 P1 C2 C1 103.6(4) . . . . ?
Mo1 P1 C2 C1 -9.8(3) . . . . ?
Mo1 P1 C2 C1 -31.9(3) 2_656 . . . ?
C1 C2 C3 C4 -0.4(6) . . . . ?
P1 C2 C3 C4 -176.8(3) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C2 C3 C4 C7 176.7(4) . . . . ?
C3 C4 C5 C6 0.2(6) . . . . ?
C7 C4 C5 C6 -176.9(4) . . . . ?
C4 C5 C6 C1 0.7(7) . . . . ?
C2 C1 C6 C5 -1.5(7) . . . . ?
N1 C1 C6 C5 174.1(4) . . . . ?
C11B P1 C8 C9 178.2(6) . . . . ?
C2 P1 C8 C9 62.9(3) . . . . ?
C11 P1 C8 C9 171.4(5) . . . . ?
Mo1 P1 C8 C9 -63.7(3) . . . . ?
Mo1 P1 C8 C9 -39.9(3) 2_656 . . . ?
C11B P1 C8 C10 -58.5(6) . . . . ?
C2 P1 C8 C10 -173.8(3) . . . . ?
C11 P1 C8 C10 -65.2(5) . . . . ?
Mo1 P1 C8 C10 59.6(3) . . . . ?
Mo1 P1 C8 C10 83.5(3) 2_656 . . . ?
C2 P1 C11B C13B 61.8(9) . . . . ?
C8 P1 C11B C13B -54.5(9) . . . . ?
C11 P1 C11B C13B -20(4) . . . . ?
Mo1 P1 C11B C13B 168.0(8) . . . . ?
Mo1 P1 C11B C13B 165.5(7) 2_656 . . . ?
C2 P1 C11B C12B -63.8(9) . . . . ?
C8 P1 C11B C12B 179.9(7) . . . . ?
C11 P1 C11B C12B -146(4) . . . . ?
Mo1 P1 C11B C12B 42.4(9) . . . . ?
Mo1 P1 C11B C12B 40.0(10) 2_656 . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C9 H9B Br1 0.98 2.93 3.790(5) 147.7 .
C9 H9B O1 0.98 2.64 3.371(7) 132.0 2_656
C12 H12C O1 0.98 2.55 3.371(12) 141.7 .
C12B H12F O1 0.98 1.84 2.715(12) 147.5 .

_refine_diff_density_max         0.816
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.103

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_SM-358-red_twin1_2_b
_audit_block_doi                 10.5517/ccdc.csd.cc2qg7q5
_database_code_depnum_ccdc_archive 'CCDC 2516137'
loop_
_audit_author_name
_audit_author_address
'Thomas Emge'
;Rutgers University
United States of America
;
_audit_update_record             
;
2025-12-15 deposited with the CCDC.	2026-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H40 I Mo N O P2'
_chemical_formula_weight         667.37

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

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

_cell_length_a                   11.4773(5)
_cell_length_b                   9.9829(5)
_cell_length_c                   12.2032(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.277(4)
_cell_angle_gamma                90
_cell_volume                     1386.94(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9795
_cell_measurement_theta_min      4.4390
_cell_measurement_theta_max      77.7960

_exptl_crystal_description       irregular
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_F_000             672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    13.829
_shelx_estimated_absorpt_T_min   0.216
_shelx_estimated_absorpt_T_max   0.491
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_correction_T_min  0.43777
_exptl_absorpt_correction_T_max  0.48980
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.44.85 (Rigaku Oxford Diffraction, 2024) 
Spherical absorption correction 
using equivalent radius and absorption coefficient. 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            12835
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_av_R_equivalents  0.0914
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.429
_diffrn_reflns_theta_max         68.248
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             2523
_reflns_number_gt                2312
_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       
'CrysAlisPro system (CCD 42.71a 64-bit (release 03-10-2022))'
_computing_cell_refinement       'CrysAlisPro 1.171.44.85 (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.44.85 (Rigaku OD, 2024)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0800P)²+7.1000P] 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         2523
_refine_ls_number_parameters     193
_refine_ls_number_restraints     382
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0740
_refine_ls_wR_factor_ref         0.2029
_refine_ls_wR_factor_gt          0.2009
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_restrained_S_all      1.128
_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 0.24667(8) -0.07465(11) 0.16657(9) 0.0547(4) Uani 0.5 1 d . U P A 1
Mo1 Mo 0.25372(9) 0.14593(11) 0.30030(9) 0.0385(3) Uani 0.5 1 d . U P A 1
O1 O 0.2428(9) 0.0994(11) 0.4305(9) 0.051(2) Uani 0.5 1 d . U P A 1
N1 N 0.2445(17) 0.3526(11) 0.2230(10) 0.047(3) Uani 0.5 1 d . U P A 1
P1 P 0.4665(11) 0.1964(16) 0.3096(7) 0.0416(17) Uani 0.5 1 d D U P A 1
C11 C 0.5315(14) 0.2143(17) 0.4562(11) 0.053(2) Uani 0.5 1 d D U P A 1
H11 H 0.5249 0.1254 0.4927 0.063 Uiso 0.5 1 calc R U P A 1
C12 C 0.4642(14) 0.3144(17) 0.5159(13) 0.053(2) Uani 0.5 1 d D U P A 1
H12A H 0.4697 0.4031 0.4824 0.080 Uiso 0.5 1 calc R U P A 1
H12B H 0.4976 0.3181 0.5939 0.080 Uiso 0.5 1 calc R U P A 1
H12C H 0.3816 0.2873 0.5103 0.080 Uiso 0.5 1 calc R U P A 1
C13 C 0.6626(14) 0.250(2) 0.4663(16) 0.068(3) Uani 0.5 1 d D U P A 1
H13A H 0.7036 0.1859 0.4244 0.101 Uiso 0.5 1 calc R U P A 1
H13B H 0.6962 0.2480 0.5442 0.101 Uiso 0.5 1 calc R U P A 1
H13C H 0.6715 0.3407 0.4368 0.101 Uiso 0.5 1 calc R U P A 1
P1B P 0.4518(11) 0.1989(16) 0.2818(7) 0.0407(18) Uani 0.5 1 d D U P A 2
C11B C 0.4827(14) 0.2249(17) 0.4330(12) 0.053(2) Uani 0.5 1 d D U P A 2
H11B H 0.4932 0.1347 0.4684 0.063 Uiso 0.5 1 calc R U P A 2
C12B C 0.3823(13) 0.2927(18) 0.4784(13) 0.053(2) Uani 0.5 1 d D U P A 2
H12D H 0.3701 0.3819 0.4454 0.080 Uiso 0.5 1 calc R U P A 2
H12E H 0.4004 0.3013 0.5588 0.080 Uiso 0.5 1 calc R U P A 2
H12F H 0.3108 0.2391 0.4608 0.080 Uiso 0.5 1 calc R U P A 2
C13B C 0.5981(14) 0.303(2) 0.4625(15) 0.068(3) Uani 0.5 1 d D U P A 2
H13D H 0.6639 0.2400 0.4743 0.101 Uiso 0.5 1 calc R U P A 2
H13E H 0.5940 0.3548 0.5302 0.101 Uiso 0.5 1 calc R U P A 2
H13F H 0.6097 0.3640 0.4019 0.101 Uiso 0.5 1 calc R U P A 2
C1 C 0.3485(7) 0.4241(9) 0.2214(9) 0.064(2) Uani 1 1 d . U . . .
C2 C 0.4590(7) 0.3644(8) 0.2368(7) 0.0532(16) Uani 1 1 d . U . . .
C3 C 0.5572(7) 0.4275(9) 0.2025(7) 0.0548(18) Uani 1 1 d . U . . .
H3 H 0.6313 0.3839 0.2135 0.066 Uiso 1 1 calc R U . . .
C4 C 0.5478(8) 0.5527(10) 0.1528(8) 0.062(2) Uani 1 1 d . U . . .
C5 C 0.4379(8) 0.6116(10) 0.1388(9) 0.066(2) Uani 1 1 d . U . . .
H5 H 0.4292 0.6972 0.1047 0.079 Uiso 1 1 calc R U . . .
C6 C 0.3406(8) 0.5512(9) 0.1724(10) 0.071(2) Uani 1 1 d . U . . .
H6 H 0.2671 0.5964 0.1623 0.085 Uiso 1 1 calc R U . . .
C7 C 0.6511(9) 0.6173(11) 0.1094(9) 0.070(2) Uani 1 1 d . U . . .
H7A H 0.6485 0.5978 0.0304 0.105 Uiso 1 1 calc R U . . .
H7B H 0.7241 0.5819 0.1492 0.105 Uiso 1 1 calc R U . . .
H7C H 0.6480 0.7145 0.1203 0.105 Uiso 1 1 calc R U . . .
C8 C 0.5771(6) 0.1012(9) 0.2430(6) 0.0460(16) Uani 1 1 d . U . . .
H8 H 0.628(8) 0.157(9) 0.240(7) 0.05(3) Uiso 1 1 d . . . . .
C9 C 0.5521(8) 0.0870(10) 0.1181(7) 0.059(2) Uani 1 1 d . U . . .
H9A H 0.5385 0.1757 0.0846 0.088 Uiso 1 1 calc R U . . .
H9B H 0.4822 0.0312 0.0992 0.088 Uiso 1 1 calc R U . . .
H9C H 0.6195 0.0448 0.0901 0.088 Uiso 1 1 calc R U . . .
C10 C 0.5928(7) -0.0318(9) 0.3014(8) 0.058(2) Uani 1 1 d . U . . .
H10A H 0.5193 -0.0827 0.2888 0.087 Uiso 1 1 calc R U . . .
H10B H 0.6140 -0.0170 0.3808 0.087 Uiso 1 1 calc R U . . .
H10C H 0.6554 -0.0824 0.2724 0.087 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 I1 2.028(2) 2 ?
I1 O1 2.115(11) 2 ?
I1 Mo1 2.2390(15) 2 ?
I1 Mo1 2.7360(15) . ?
Mo1 Mo1 1.220(2) 2 ?
Mo1 O1 1.675(11) . ?
Mo1 N1 2.083(11) 2 ?
Mo1 I1 2.2390(15) 2 ?
Mo1 N1 2.265(12) . ?
Mo1 P1 2.482(14) . ?
Mo1 P1 2.754(12) 2 ?
O1 I1 2.115(11) 2 ?
N1 N1 0.65(2) 2 ?
N1 C1 1.39(2) . ?
N1 C1 1.515(19) 2 ?
N1 Mo1 2.083(11) 2 ?
P1 C8 1.853(15) . ?
P1 C11 1.857(13) . ?
P1 C2 1.895(17) . ?
P1 Mo1 2.754(12) 2 ?
C11 C12 1.506(16) . ?
C11 C13 1.537(18) . ?
P1B C2 1.746(18) . ?
P1B C8 1.848(14) . ?
P1B C11B 1.853(13) . ?
C11B C12B 1.502(16) . ?
C11B C13B 1.539(18) . ?
C1 C2 1.393(12) . ?
C1 C6 1.400(14) . ?
C1 N1 1.515(19) 2 ?
C2 C3 1.400(11) . ?
C3 C4 1.388(13) . ?
C4 C5 1.383(13) . ?
C4 C7 1.503(12) . ?
C5 C6 1.377(13) . ?
C8 C10 1.507(12) . ?
C8 C9 1.522(11) . ?

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
I1 I1 O1 124.4(3) 2 2 ?
I1 I1 Mo1 79.60(4) 2 2 ?
O1 I1 Mo1 45.1(3) 2 2 ?
I1 I1 Mo1 53.60(3) 2 . ?
O1 I1 Mo1 70.9(3) 2 . ?
Mo1 I1 Mo1 26.01(5) 2 . ?
Mo1 Mo1 O1 161.9(4) 2 . ?
Mo1 Mo1 N1 82.1(3) 2 2 ?
O1 Mo1 N1 114.0(5) . 2 ?
Mo1 Mo1 I1 100.38(4) 2 2 ?
O1 Mo1 I1 63.5(4) . 2 ?
N1 Mo1 I1 177.5(3) 2 2 ?
Mo1 Mo1 N1 65.6(3) 2 . ?
O1 Mo1 N1 130.0(5) . . ?
N1 Mo1 N1 16.6(6) 2 . ?
I1 Mo1 N1 165.9(3) 2 . ?
Mo1 Mo1 P1 89.4(2) 2 . ?
O1 Mo1 P1 101.8(4) . . ?
N1 Mo1 P1 77.2(7) 2 . ?
I1 Mo1 P1 102.5(4) 2 . ?
N1 Mo1 P1 80.1(6) . . ?
Mo1 Mo1 I1 53.61(3) 2 . ?
O1 Mo1 I1 110.0(4) . . ?
N1 Mo1 I1 135.7(3) 2 . ?
I1 Mo1 I1 46.81(6) 2 . ?
N1 Mo1 I1 119.2(3) . . ?
P1 Mo1 I1 98.4(3) . . ?
Mo1 Mo1 P1 64.3(3) 2 2 ?
O1 Mo1 P1 109.8(4) . 2 ?
N1 Mo1 P1 77.1(6) 2 2 ?
I1 Mo1 P1 104.2(3) 2 2 ?
N1 Mo1 P1 68.8(6) . 2 ?
P1 Mo1 P1 145.3(5) . 2 ?
I1 Mo1 P1 84.3(3) . 2 ?
Mo1 O1 I1 71.4(4) . 2 ?
N1 N1 C1 88(3) 2 . ?
N1 N1 C1 67(3) 2 2 ?
C1 N1 C1 114.7(10) . 2 ?
N1 N1 Mo1 97.7(4) 2 2 ?
C1 N1 Mo1 118.9(11) . 2 ?
C1 N1 Mo1 123.2(10) 2 2 ?
N1 N1 Mo1 65.7(3) 2 . ?
C1 N1 Mo1 118.6(11) . . ?
C1 N1 Mo1 104.0(8) 2 . ?
Mo1 N1 Mo1 32.24(18) 2 . ?
C8 P1 C11 104.9(8) . . ?
C8 P1 C2 104.0(7) . . ?
C11 P1 C2 110.8(9) . . ?
C8 P1 Mo1 126.9(7) . . ?
C11 P1 Mo1 109.6(7) . . ?
C2 P1 Mo1 99.9(6) . . ?
C8 P1 Mo1 109.3(5) . 2 ?
C11 P1 Mo1 135.9(7) . 2 ?
C2 P1 Mo1 87.1(5) . 2 ?
Mo1 P1 Mo1 26.29(13) . 2 ?
C12 C11 C13 111.2(12) . . ?
C12 C11 P1 111.2(12) . . ?
C13 C11 P1 111.7(9) . . ?
C2 P1B C8 110.5(8) . . ?
C2 P1B C11B 99.8(8) . . ?
C8 P1B C11B 105.7(7) . . ?
C12B C11B C13B 111.3(12) . . ?
C12B C11B P1B 111.8(11) . . ?
C13B C11B P1B 110.8(9) . . ?
C2 C1 N1 123.1(9) . . ?
C2 C1 C6 117.0(8) . . ?
N1 C1 C6 117.5(9) . . ?
C2 C1 N1 114.8(10) . 2 ?
N1 C1 N1 25.6(10) . 2 ?
C6 C1 N1 127.4(9) . 2 ?
C1 C2 C3 121.4(8) . . ?
C1 C2 P1B 111.6(7) . . ?
C3 C2 P1B 126.3(8) . . ?
C1 C2 P1 115.4(7) . . ?
C3 C2 P1 123.2(8) . . ?
C4 C3 C2 121.0(8) . . ?
C5 C4 C3 117.1(8) . . ?
C5 C4 C7 121.5(9) . . ?
C3 C4 C7 121.3(9) . . ?
C6 C5 C4 122.6(9) . . ?
C5 C6 C1 120.8(9) . . ?
C10 C8 C9 112.8(8) . . ?
C10 C8 P1B 113.3(7) . . ?
C9 C8 P1B 104.6(6) . . ?
C10 C8 P1 107.0(7) . . ?
C9 C8 P1 115.7(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 Mo1 O1 I1 28.8(13) 2 . . 2 ?
N1 Mo1 O1 I1 -179.3(6) 2 . . 2 ?
N1 Mo1 O1 I1 174.9(7) . . . 2 ?
P1 Mo1 O1 I1 -98.2(4) . . . 2 ?
I1 Mo1 O1 I1 5.3(3) . . . 2 ?
P1 Mo1 O1 I1 96.4(4) 2 . . 2 ?
C8 P1 C11 C12 167.8(11) . . . . ?
C2 P1 C11 C12 56.2(13) . . . . ?
Mo1 P1 C11 C12 -53.2(13) . . . . ?
Mo1 P1 C11 C12 -52.1(17) 2 . . . ?
C8 P1 C11 C13 43.0(15) . . . . ?
C2 P1 C11 C13 -68.7(14) . . . . ?
Mo1 P1 C11 C13 -178.0(12) . . . . ?
Mo1 P1 C11 C13 -177.0(12) 2 . . . ?
C2 P1B C11B C12B 70.6(12) . . . . ?
C8 P1B C11B C12B -174.8(12) . . . . ?
C2 P1B C11B C13B -54.1(13) . . . . ?
C8 P1B C11B C13B 60.5(14) . . . . ?
N1 N1 C1 C2 78(2) 2 . . . ?
C1 N1 C1 C2 141.3(13) 2 . . . ?
Mo1 N1 C1 C2 -19.2(15) 2 . . . ?
Mo1 N1 C1 C2 17.8(15) . . . . ?
N1 N1 C1 C6 -119.9(19) 2 . . . ?
C1 N1 C1 C6 -56.9(11) 2 . . . ?
Mo1 N1 C1 C6 142.7(9) 2 . . . ?
Mo1 N1 C1 C6 179.6(8) . . . . ?
C1 N1 C1 N1 63.0(16) 2 . . 2 ?
Mo1 N1 C1 N1 -97(2) 2 . . 2 ?
Mo1 N1 C1 N1 -60.6(17) . . . 2 ?
N1 C1 C2 C3 160.4(10) . . . . ?
C6 C1 C2 C3 -1.5(15) . . . . ?
N1 C1 C2 C3 -171.9(9) 2 . . . ?
N1 C1 C2 P1B -10.4(14) . . . . ?
C6 C1 C2 P1B -172.3(9) . . . . ?
N1 C1 C2 P1B 17.3(12) 2 . . . ?
N1 C1 C2 P1 -21.0(14) . . . . ?
C6 C1 C2 P1 177.1(8) . . . . ?
N1 C1 C2 P1 6.8(12) 2 . . . ?
C8 P1B C2 C1 154.7(7) . . . . ?
C11B P1B C2 C1 -94.3(9) . . . . ?
C8 P1B C2 C3 -15.6(11) . . . . ?
C11B P1B C2 C3 95.4(10) . . . . ?
C8 P1B C2 P1 -92(5) . . . . ?
C11B P1B C2 P1 19(4) . . . . ?
C8 P1 C2 C1 145.1(8) . . . . ?
C11 P1 C2 C1 -102.6(10) . . . . ?
Mo1 P1 C2 C1 12.9(8) . . . . ?
Mo1 P1 C2 C1 36.0(8) 2 . . . ?
C8 P1 C2 C3 -36.3(10) . . . . ?
C11 P1 C2 C3 76.0(11) . . . . ?
Mo1 P1 C2 C3 -168.5(7) . . . . ?
Mo1 P1 C2 C3 -145.4(8) 2 . . . ?
C8 P1 C2 P1B 74(4) . . . . ?
C11 P1 C2 P1B -173(5) . . . . ?
Mo1 P1 C2 P1B -58(4) . . . . ?
Mo1 P1 C2 P1B -35(4) 2 . . . ?
C1 C2 C3 C4 0.7(14) . . . . ?
P1B C2 C3 C4 170.1(8) . . . . ?
P1 C2 C3 C4 -177.9(8) . . . . ?
C2 C3 C4 C5 0.0(14) . . . . ?
C2 C3 C4 C7 -176.2(9) . . . . ?
C3 C4 C5 C6 0.2(15) . . . . ?
C7 C4 C5 C6 176.4(10) . . . . ?
C4 C5 C6 C1 -1.1(17) . . . . ?
C2 C1 C6 C5 1.7(16) . . . . ?
N1 C1 C6 C5 -161.2(11) . . . . ?
N1 C1 C6 C5 170.7(11) 2 . . . ?
C2 P1B C8 C10 166.4(7) . . . . ?
C11B P1B C8 C10 59.4(10) . . . . ?
C2 P1B C8 C9 -70.4(8) . . . . ?
C11B P1B C8 C9 -177.5(9) . . . . ?
C2 P1B C8 P1 108(5) . . . . ?
C11B P1B C8 P1 1(4) . . . . ?
C11 P1 C8 C10 60.5(10) . . . . ?
C2 P1 C8 C10 176.9(7) . . . . ?
Mo1 P1 C8 C10 -69.0(9) . . . . ?
Mo1 P1 C8 C10 -91.3(7) 2 . . . ?
C11 P1 C8 C9 -172.9(9) . . . . ?
C2 P1 C8 C9 -56.4(9) . . . . ?
Mo1 P1 C8 C9 57.7(11) . . . . ?
Mo1 P1 C8 C9 35.4(10) 2 . . . ?
C11 P1 C8 P1B -174(5) . . . . ?
C2 P1 C8 P1B -58(5) . . . . ?
Mo1 P1 C8 P1B 57(4) . . . . ?
Mo1 P1 C8 P1B 34(4) 2 . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C11 H11 I1 1.00 3.14 3.610(16) 110.1 4_656
C12 H12C O1 0.98 2.57 3.39(2) 140.8 .
C13 H13B I1 0.98 2.31 3.06(2) 132.9 4_656
C6 H6 I1 0.95 3.29 3.885(10) 122.3 1_565
C9 H9B I1 0.98 3.11 3.971(9) 147.6 .
C9 H9B O1 0.98 2.65 3.364(14) 129.8 2
C10 H10A I1 0.98 3.29 4.125(9) 143.9 .
C10 H10A I1 0.98 3.17 3.988(8) 142.1 2

_refine_diff_density_max         1.157
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.130

_shelxl_version_number           2013-4

