# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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 
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data_PF6PDIMoO
_database_code_depnum_ccdc_archive 'CCDC 1480114'
_audit_update_record             
;
2016-08-10 deposited with the CCDC.
2016-08-30 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            PF6PDIMoO
_chemical_formula_moiety         
;
C39 H41 Mo N3 O P2, 2(F6 P), 1.745(C3 H6 O), 0.255(C3 O)
;
_chemical_formula_sum            'C45 H51.47 F12 Mo N3 O3 P4'
_chemical_formula_iupac          ?
_chemical_formula_weight         1130.18

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.3031(6)
_cell_length_b                   15.9629(6)
_cell_length_c                   20.6295(8)
_cell_angle_alpha                90
_cell_angle_beta                 104.6220(10)
_cell_angle_gamma                90
_cell_volume                     4876.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9943
_cell_measurement_theta_min      2.2951
_cell_measurement_theta_max      25.0008
_cell_measurement_temperature    123.(2)

_exptl_crystal_description       'parallelapipedal block'
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.113
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2306

_exptl_absorpt_coefficient_mu    0.489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.644
_exptl_absorpt_correction_T_max  0.745

_exptl_special_details           
;
;

_diffrn_ambient_temperature      123.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'fine-focus sealed tube'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEX2 Diffractometer'
_diffrn_measurement_method       'ω and φ scans'

_diffrn_detector_area_resol_mean 8.3330

_diffrn_reflns_number            38574
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_sigmaI/netI    ?
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24

_refine_special_details          ?

_reflns_number_total             8623
_reflns_number_gt                7313
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1233
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_number_reflns         8623
_refine_ls_number_parameters     600
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0761P)²+1.5679P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.630
_refine_diff_density_min         -0.644
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_computing_data_collection       'Bruker Instrument Service v2015.5.1.3'
_computing_cell_refinement       'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo Mo1 0.31633(2) 0.21406(2) 0.07845(2) 0.01852(10) Uani d . . . 1.0 . .
P P1 0.28408(5) 0.36550(5) 0.04542(4) 0.02123(18) Uani d . . . 1.0 . .
P P2 0.35006(5) 0.06438(5) 0.11831(4) 0.02014(18) Uani d . . . 1.0 . .
O O1 0.32476(15) 0.18953(13) 0.00042(10) 0.0298(5) Uani d . . . 1.0 . .
N N1 0.43724(16) 0.27464(15) 0.13324(12) 0.0215(5) Uani d . . . 1.0 . .
N N2 0.30578(16) 0.24445(15) 0.18222(12) 0.0204(5) Uani d . . . 1.0 . .
N N3 0.18959(16) 0.17231(15) 0.09193(12) 0.0226(5) Uani d . . . 1.0 . .
C C1 0.5313(2) 0.3465(2) 0.23450(16) 0.0320(7) Uani d . . . 1.0 . .
H H1A 0.5769 0.3502 0.2087 0.048 Uiso calc U . R 1.0 . .
H H1B 0.5566 0.3166 0.2765 0.048 Uiso calc U . R 1.0 . .
H H1C 0.5133 0.403 0.2444 0.048 Uiso calc U . R 1.0 . .
C C2 0.4504(2) 0.30012(18) 0.19450(15) 0.0239(6) Uani d . . . 1.0 . .
C C3 0.3755(2) 0.28262(17) 0.22519(14) 0.0220(6) Uani d . . . 1.0 . .
C C4 0.3719(2) 0.30204(19) 0.29006(15) 0.0302(7) Uani d . . . 1.0 . .
H H4 0.4218 0.3276 0.3206 0.036 Uiso calc U . R 1.0 . .
C C5 0.2935(2) 0.2831(2) 0.30903(17) 0.0352(8) Uani d . . . 1.0 . .
H H5 0.2889 0.297 0.3528 0.042 Uiso calc U . R 1.0 . .
C C6 0.2216(2) 0.2442(2) 0.26475(17) 0.0326(7) Uani d . . . 1.0 . .
H H6 0.1678 0.2311 0.2776 0.039 Uiso calc U . R 1.0 . .
C C7 0.2306(2) 0.22497(18) 0.20090(15) 0.0233(6) Uani d . . . 1.0 . .
C C8 0.1645(2) 0.18013(19) 0.14741(15) 0.0255(7) Uani d . . . 1.0 . .
C C9 0.0822(2) 0.1451(2) 0.16301(17) 0.0327(7) Uani d . . . 1.0 . .
H H9A 0.0455 0.1165 0.1234 0.049 Uiso calc U . R 1.0 . .
H H9B 0.047 0.1907 0.1759 0.049 Uiso calc U . R 1.0 . .
H H9C 0.0998 0.1051 0.2001 0.049 Uiso calc U . R 1.0 . .
C C10 0.4994(2) 0.30076(19) 0.09203(15) 0.0270(7) Uani d . . . 1.0 . .
H H10A 0.4917 0.2635 0.0526 0.032 Uiso calc U . R 1.0 . .
H H10B 0.5628 0.2964 0.1188 0.032 Uiso calc U . R 1.0 . .
C C11 0.4783(2) 0.3912(2) 0.06899(15) 0.0288(7) Uani d . . . 1.0 . .
H H11A 0.5244 0.4102 0.0461 0.035 Uiso calc U . R 1.0 . .
H H11B 0.4838 0.4269 0.1091 0.035 Uiso calc U . R 1.0 . .
C C12 0.3843(2) 0.4052(2) 0.02162(15) 0.0275(7) Uani d . . . 1.0 . .
H H12A 0.3847 0.38 -0.0221 0.033 Uiso calc U . R 1.0 . .
H H12B 0.3763 0.4664 0.0143 0.033 Uiso calc U . R 1.0 . .
C C13 0.1957(2) 0.39198(19) -0.02933(15) 0.0255(7) Uani d . . . 1.0 . .
C C14 0.1546(2) 0.3308(2) -0.07481(15) 0.0280(7) Uani d . . . 1.0 . .
H H14 0.1696 0.2735 -0.0659 0.034 Uiso calc U . R 1.0 . .
C C15 0.0917(2) 0.3534(2) -0.13299(15) 0.0340(8) Uani d . . . 1.0 . .
H H15 0.0629 0.3114 -0.1637 0.041 Uiso calc U . R 1.0 . .
C C16 0.0706(2) 0.4369(2) -0.14665(17) 0.0413(9) Uani d . . . 1.0 . .
H H16 0.0286 0.4522 -0.1872 0.05 Uiso calc U . R 1.0 . .
C C17 0.1103(2) 0.4977(2) -0.10167(17) 0.0402(9) Uani d . . . 1.0 . .
H H17 0.0945 0.5548 -0.1109 0.048 Uiso calc U . R 1.0 . .
C C18 0.1731(2) 0.4762(2) -0.04294(16) 0.0355(8) Uani d . . . 1.0 . .
H H18 0.2007 0.5184 -0.0121 0.043 Uiso calc U . R 1.0 . .
C C19 0.2612(2) 0.42825(18) 0.11224(14) 0.0234(6) Uani d . . . 1.0 . .
C C20 0.3209(2) 0.48630(19) 0.14887(16) 0.0309(7) Uani d . . . 1.0 . .
H H20 0.3752 0.4995 0.1368 0.037 Uiso calc U . R 1.0 . .
C C21 0.3005(3) 0.5251(2) 0.20362(17) 0.0392(8) Uani d . . . 1.0 . .
H H21 0.3411 0.5651 0.229 0.047 Uiso calc U . R 1.0 . .
C C22 0.2214(3) 0.5058(2) 0.22139(17) 0.0397(9) Uani d . . . 1.0 . .
H H22 0.2088 0.5314 0.2596 0.048 Uiso calc U . R 1.0 . .
C C23 0.1608(2) 0.4495(2) 0.18394(17) 0.0355(8) Uani d . . . 1.0 . .
H H23 0.1058 0.4374 0.1955 0.043 Uiso calc U . R 1.0 . .
C C24 0.1806(2) 0.4109(2) 0.12953(16) 0.0293(7) Uani d . . . 1.0 . .
H H24 0.139 0.3721 0.1036 0.035 Uiso calc U . R 1.0 . .
C C25 0.1391(2) 0.11746(19) 0.03730(15) 0.0274(7) Uani d . . . 1.0 . .
H H25A 0.154 0.1327 -0.0052 0.033 Uiso calc U . R 1.0 . .
H H25B 0.0734 0.1256 0.0314 0.033 Uiso calc U . R 1.0 . .
C C26 0.1636(2) 0.02510(19) 0.05393(15) 0.0271(7) Uani d . . . 1.0 . .
H H26A 0.1254 -0.0102 0.0184 0.032 Uiso calc U . R 1.0 . .
H H26B 0.1482 0.0111 0.0965 0.032 Uiso calc U . R 1.0 . .
C C27 0.2631(2) 0.00155(18) 0.06080(15) 0.0267(7) Uani d . . . 1.0 . .
H H27A 0.2746 0.0046 0.0157 0.032 Uiso calc U . R 1.0 . .
H H27B 0.2714 -0.0576 0.0755 0.032 Uiso calc U . R 1.0 . .
C C28 0.34354(19) 0.03905(18) 0.20303(14) 0.0213(6) Uani d . . . 1.0 . .
C C29 0.4035(2) 0.07728(19) 0.25719(15) 0.0255(7) Uani d . . . 1.0 . .
H H29 0.4506 0.1116 0.2496 0.031 Uiso calc U . R 1.0 . .
C C30 0.3953(2) 0.0658(2) 0.32198(15) 0.0300(7) Uani d . . . 1.0 . .
H H30 0.4368 0.0919 0.3585 0.036 Uiso calc U . R 1.0 . .
C C31 0.3265(2) 0.0163(2) 0.33300(16) 0.0343(8) Uani d . . . 1.0 . .
H H31 0.3196 0.0098 0.3772 0.041 Uiso calc U . R 1.0 . .
C C32 0.2677(2) -0.0237(2) 0.28041(16) 0.0337(7) Uani d . . . 1.0 . .
H H32 0.2211 -0.0584 0.2884 0.04 Uiso calc U . R 1.0 . .
C C33 0.2770(2) -0.0129(2) 0.21567(15) 0.0283(7) Uani d . . . 1.0 . .
H H33 0.2372 -0.0414 0.1796 0.034 Uiso calc U . R 1.0 . .
C C34 0.45794(19) 0.02648(18) 0.10791(14) 0.0217(6) Uani d . . . 1.0 . .
C C35 0.5333(2) 0.0779(2) 0.12769(16) 0.0300(7) Uani d . . . 1.0 . .
H H35 0.5282 0.1309 0.1474 0.036 Uiso calc U . R 1.0 . .
C C36 0.6159(2) 0.0522(2) 0.11870(16) 0.0344(8) Uani d . . . 1.0 . .
H H36 0.6672 0.0876 0.1324 0.041 Uiso calc U . R 1.0 . .
C C37 0.6238(2) -0.0245(2) 0.09000(16) 0.0339(8) Uani d . . . 1.0 . .
H H37 0.6808 -0.0424 0.0847 0.041 Uiso calc U . R 1.0 . .
C C38 0.5493(2) -0.0748(2) 0.06902(15) 0.0303(7) Uani d . . . 1.0 . .
H H38 0.5546 -0.1269 0.0481 0.036 Uiso calc U . R 1.0 . .
C C39 0.4666(2) -0.05022(19) 0.07810(15) 0.0273(7) Uani d . . . 1.0 . .
H H39 0.4156 -0.0858 0.0639 0.033 Uiso calc U . R 1.0 . .
P P3 0.38314(6) 0.69754(5) 0.07053(5) 0.0331(2) Uani d . . . 1.0 . .
F F1 0.34755(17) 0.78606(12) 0.08909(14) 0.0586(7) Uani d . . . 1.0 . .
F F2 0.28759(13) 0.65697(13) 0.06865(12) 0.0498(6) Uani d . . . 1.0 . .
F F3 0.35075(18) 0.71845(16) -0.00698(12) 0.0679(7) Uani d . . . 1.0 . .
F F4 0.48011(14) 0.73644(14) 0.07201(13) 0.0554(6) Uani d . . . 1.0 . .
F F5 0.41931(14) 0.60799(12) 0.05337(10) 0.0437(5) Uani d . . . 1.0 . .
F F6 0.41692(14) 0.67533(14) 0.14835(10) 0.0478(5) Uani d . . . 1.0 . .
P P4 0.03733(6) 0.41464(6) 0.34324(4) 0.0315(2) Uani d . . . 1.0 . .
F F7 0.03560(14) 0.47482(14) 0.40510(9) 0.0444(5) Uani d . . . 1.0 . .
F F8 -0.06850(13) 0.42966(14) 0.31363(10) 0.0491(6) Uani d . . . 1.0 . .
F F9 0.05856(15) 0.49347(13) 0.30191(10) 0.0491(5) Uani d . . . 1.0 . .
F F10 0.14274(13) 0.39923(15) 0.37340(11) 0.0536(6) Uani d . . . 1.0 . .
F F11 0.01640(15) 0.33654(14) 0.38548(11) 0.0509(6) Uani d . . . 1.0 . .
F F12 0.03841(15) 0.35412(14) 0.28165(10) 0.0519(6) Uani d . . . 1.0 . .
O O2 -0.0125(2) 0.29285(18) 0.07382(13) 0.0956(14) Uani d . . G 1.0 . .
C C40 -0.0660(2) 0.3517(2) -0.03492(15) 0.0594(11) Uani d . . G 1.0 . .
H H40A -0.0275 0.3991 -0.0156 0.089 Uiso calc U . R 1.0 . .
H H40B -0.1287 0.3707 -0.0505 0.089 Uiso calc U . R 1.0 . .
H H40C -0.0458 0.3288 -0.0728 0.089 Uiso calc U . R 1.0 . .
C C41 -0.05979(14) 0.28477(12) 0.01768(12) 0.0520(11) Uani d . . G 1.0 . .
C C42 -0.1160(2) 0.20717(16) -0.00371(18) 0.0597(12) Uani d . . G 1.0 . .
H H42A -0.1081 0.1688 0.0344 0.09 Uiso calc U . R 1.0 . .
H H42B -0.0965 0.1795 -0.0401 0.09 Uiso calc U . R 1.0 . .
H H42C -0.1797 0.2228 -0.0193 0.09 Uiso calc U . R 1.0 . .
O O3 0.30980(19) 0.7286(2) 0.30036(15) 0.0447(9) Uiso d . P G 0.745(3) A 1
C C43 0.1617(3) 0.7328(5) 0.3171(3) 0.096(2) Uiso d . P G 0.745(3) A 1
H H43A 0.1919 0.7472 0.3635 0.144 Uiso calc U P R 0.745(3) A 1
H H43B 0.1349 0.6768 0.3158 0.144 Uiso calc U P R 0.745(3) A 1
H H43C 0.1141 0.7738 0.2992 0.144 Uiso calc U P R 0.745(3) A 1
C C44 0.22959(19) 0.7334(2) 0.27534(15) 0.0517(14) Uiso d . P G 0.745(3) A 1
C C45 0.1918(3) 0.7405(4) 0.20056(16) 0.0682(17) Uiso d . P G 0.745(3) A 1
H H45A 0.2416 0.7418 0.1786 0.102 Uiso calc U P R 0.745(3) A 1
H H45B 0.1564 0.7921 0.1902 0.102 Uiso calc U P R 0.745(3) A 1
H H45C 0.153 0.6922 0.1843 0.102 Uiso calc U P R 0.745(3) A 1
O O3' 0.2374(12) 0.7521(11) 0.3448(7) 0.0447(9) Uiso d . P G 0.153(3) B 2
C C43' 0.3775(13) 0.707(2) 0.3266(14) 0.096(2) Uiso d . P G 0.153(3) B 2
C C44' 0.2807(11) 0.7363(10) 0.3048(7) 0.0517(14) Uiso d . P G 0.153(3) B 2
C C45' 0.2408(18) 0.744(2) 0.2303(7) 0.0682(17) Uiso d . P G 0.153(3) B 2
O O3" 0.1478(16) 0.7179(14) 0.2279(11) 0.0447(9) Uiso d . P G 0.102(2) C 3
C C43" 0.066(3) 0.655(3) 0.299(2) 0.096(2) Uiso d . P G 0.102(2) C 3
C C44" 0.1363(16) 0.7121(14) 0.2835(11) 0.0517(14) Uiso d . P G 0.102(2) C 3
C C45" 0.192(3) 0.762(3) 0.3417(13) 0.0682(17) Uiso d . P G 0.102(2) C 3


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 O1 . 1.693(2) ?
Mo1 N3 . 2.134(2) ?
Mo1 N1 . 2.140(2) ?
Mo1 N2 . 2.240(2) ?
Mo1 P1 . 2.5264(8) ?
Mo1 P2 . 2.5371(8) ?
P1 C19 . 1.808(3) ?
P1 C13 . 1.825(3) ?
P1 C12 . 1.838(3) ?
P2 C28 . 1.821(3) ?
P2 C34 . 1.821(3) ?
P2 C27 . 1.840(3) ?
N1 C2 . 1.294(4) ?
N1 C10 . 1.487(4) ?
N2 C7 . 1.339(4) ?
N2 C3 . 1.348(4) ?
N3 C8 . 1.301(4) ?
N3 C25 . 1.481(4) ?
C1 C2 . 1.498(4) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
C2 C3 . 1.469(4) ?
C3 C4 . 1.388(4) ?
C4 C5 . 1.387(5) ?
C4 H4 . 0.95 ?
C5 C6 . 1.386(5) ?
C5 H5 . 0.95 ?
C6 C7 . 1.393(4) ?
C6 H6 . 0.95 ?
C7 C8 . 1.480(4) ?
C8 C9 . 1.486(4) ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 C11 . 1.529(4) ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C11 C12 . 1.537(4) ?
C11 H11A . 0.99 ?
C11 H11B . 0.99 ?
C12 H12A . 0.99 ?
C12 H12B . 0.99 ?
C13 C14 . 1.390(4) ?
C13 C18 . 1.398(4) ?
C14 C15 . 1.383(4) ?
C14 H14 . 0.95 ?
C15 C16 . 1.383(5) ?
C15 H15 . 0.95 ?
C16 C17 . 1.374(5) ?
C16 H16 . 0.95 ?
C17 C18 . 1.387(5) ?
C17 H17 . 0.95 ?
C18 H18 . 0.95 ?
C19 C20 . 1.384(4) ?
C19 C24 . 1.395(4) ?
C20 C21 . 1.391(4) ?
C20 H20 . 0.95 ?
C21 C22 . 1.386(5) ?
C21 H21 . 0.95 ?
C22 C23 . 1.380(5) ?
C22 H22 . 0.95 ?
C23 C24 . 1.380(4) ?
C23 H23 . 0.95 ?
C24 H24 . 0.95 ?
C25 C26 . 1.539(4) ?
C25 H25A . 0.99 ?
C25 H25B . 0.99 ?
C26 C27 . 1.540(4) ?
C26 H26A . 0.99 ?
C26 H26B . 0.99 ?
C27 H27A . 0.99 ?
C27 H27B . 0.99 ?
C28 C33 . 1.388(4) ?
C28 C29 . 1.395(4) ?
C29 C30 . 1.385(4) ?
C29 H29 . 0.95 ?
C30 C31 . 1.381(5) ?
C30 H30 . 0.95 ?
C31 C32 . 1.379(5) ?
C31 H31 . 0.95 ?
C32 C33 . 1.389(4) ?
C32 H32 . 0.95 ?
C33 H33 . 0.95 ?
C34 C35 . 1.390(4) ?
C34 C39 . 1.392(4) ?
C35 C36 . 1.384(4) ?
C35 H35 . 0.95 ?
C36 C37 . 1.379(5) ?
C36 H36 . 0.95 ?
C37 C38 . 1.373(5) ?
C37 H37 . 0.95 ?
C38 C39 . 1.382(4) ?
C38 H38 . 0.95 ?
C39 H39 . 0.95 ?
P3 F3 . 1.585(2) ?
P3 F2 . 1.591(2) ?
P3 F1 . 1.595(2) ?
P3 F6 . 1.597(2) ?
P3 F4 . 1.602(2) ?
P3 F5 . 1.604(2) ?
P4 F10 . 1.595(2) ?
P4 F8 . 1.598(2) ?
P4 F9 . 1.599(2) ?
P4 F11 . 1.599(2) ?
P4 F12 . 1.599(2) ?
P4 F7 . 1.603(2) ?
O2 C41 . 1.2079 ?
C40 C41 . 1.5088 ?
C40 H40A . 0.98 ?
C40 H40B . 0.98 ?
C40 H40C . 0.98 ?
C41 C42 . 1.5088 ?
C42 H42A . 0.98 ?
C42 H42B . 0.98 ?
C42 H42C . 0.98 ?
O3 C44 . 1.2079 ?
C43 C44 . 1.5088 ?
C43 H43A . 0.98 ?
C43 H43B . 0.98 ?
C43 H43C . 0.98 ?
C44 C45 . 1.5088 ?
C45 H45A . 0.98 ?
C45 H45B . 0.98 ?
C45 H45C . 0.98 ?
O3' C44' . 1.2079 ?
C43' C44' . 1.5087 ?
C44' C45' . 1.5088 ?
O3" C44" . 1.2079 ?
C43" C44" . 1.5089 ?
C44" C45" . 1.5088 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Mo1 N3 . . 109.98(10) ?
O1 Mo1 N1 . . 110.08(10) ?
N3 Mo1 N1 . . 139.92(9) ?
O1 Mo1 N2 . . 179.10(9) ?
N3 Mo1 N2 . . 69.88(9) ?
N1 Mo1 N2 . . 70.05(9) ?
O1 Mo1 P1 . . 91.23(7) ?
N3 Mo1 P1 . . 102.23(7) ?
N1 Mo1 P1 . . 78.11(6) ?
N2 Mo1 P1 . . 89.67(6) ?
O1 Mo1 P2 . . 91.85(7) ?
N3 Mo1 P2 . . 77.35(7) ?
N1 Mo1 P2 . . 100.15(6) ?
N2 Mo1 P2 . . 87.25(6) ?
P1 Mo1 P2 . . 176.84(2) ?
C19 P1 C13 . . 105.72(14) ?
C19 P1 C12 . . 110.36(14) ?
C13 P1 C12 . . 100.64(14) ?
C19 P1 Mo1 . . 112.75(9) ?
C13 P1 Mo1 . . 120.13(10) ?
C12 P1 Mo1 . . 106.44(10) ?
C28 P2 C34 . . 108.07(13) ?
C28 P2 C27 . . 106.98(14) ?
C34 P2 C27 . . 105.80(14) ?
C28 P2 Mo1 . . 117.66(9) ?
C34 P2 Mo1 . . 113.02(10) ?
C27 P2 Mo1 . . 104.45(10) ?
C2 N1 C10 . . 120.4(2) ?
C2 N1 Mo1 . . 123.9(2) ?
C10 N1 Mo1 . . 114.68(18) ?
C7 N2 C3 . . 120.7(2) ?
C7 N2 Mo1 . . 119.95(19) ?
C3 N2 Mo1 . . 119.35(19) ?
C8 N3 C25 . . 120.8(3) ?
C8 N3 Mo1 . . 124.3(2) ?
C25 N3 Mo1 . . 113.71(18) ?
C2 C1 H1A . . 109.5 ?
C2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
C2 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
N1 C2 C3 . . 114.5(3) ?
N1 C2 C1 . . 126.6(3) ?
C3 C2 C1 . . 118.8(3) ?
N2 C3 C4 . . 121.1(3) ?
N2 C3 C2 . . 112.1(2) ?
C4 C3 C2 . . 126.7(3) ?
C5 C4 C3 . . 118.1(3) ?
C5 C4 H4 . . 120.9 ?
C3 C4 H4 . . 120.9 ?
C6 C5 C4 . . 120.7(3) ?
C6 C5 H5 . . 119.7 ?
C4 C5 H5 . . 119.7 ?
C5 C6 C7 . . 118.1(3) ?
C5 C6 H6 . . 121.0 ?
C7 C6 H6 . . 121.0 ?
N2 C7 C6 . . 121.2(3) ?
N2 C7 C8 . . 111.9(3) ?
C6 C7 C8 . . 126.9(3) ?
N3 C8 C7 . . 113.9(3) ?
N3 C8 C9 . . 127.5(3) ?
C7 C8 C9 . . 118.5(3) ?
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 ?
N1 C10 C11 . . 109.1(2) ?
N1 C10 H10A . . 109.9 ?
C11 C10 H10A . . 109.9 ?
N1 C10 H10B . . 109.9 ?
C11 C10 H10B . . 109.9 ?
H10A C10 H10B . . 108.3 ?
C10 C11 C12 . . 115.2(3) ?
C10 C11 H11A . . 108.5 ?
C12 C11 H11A . . 108.5 ?
C10 C11 H11B . . 108.5 ?
C12 C11 H11B . . 108.5 ?
H11A C11 H11B . . 107.5 ?
C11 C12 P1 . . 119.3(2) ?
C11 C12 H12A . . 107.5 ?
P1 C12 H12A . . 107.5 ?
C11 C12 H12B . . 107.5 ?
P1 C12 H12B . . 107.5 ?
H12A C12 H12B . . 107.0 ?
C14 C13 C18 . . 119.5(3) ?
C14 C13 P1 . . 121.4(2) ?
C18 C13 P1 . . 119.0(2) ?
C15 C14 C13 . . 120.0(3) ?
C15 C14 H14 . . 120.0 ?
C13 C14 H14 . . 120.0 ?
C16 C15 C14 . . 120.2(3) ?
C16 C15 H15 . . 119.9 ?
C14 C15 H15 . . 119.9 ?
C17 C16 C15 . . 120.2(3) ?
C17 C16 H16 . . 119.9 ?
C15 C16 H16 . . 119.9 ?
C16 C17 C18 . . 120.4(3) ?
C16 C17 H17 . . 119.8 ?
C18 C17 H17 . . 119.8 ?
C17 C18 C13 . . 119.7(3) ?
C17 C18 H18 . . 120.2 ?
C13 C18 H18 . . 120.2 ?
C20 C19 C24 . . 119.9(3) ?
C20 C19 P1 . . 124.0(2) ?
C24 C19 P1 . . 116.0(2) ?
C19 C20 C21 . . 119.3(3) ?
C19 C20 H20 . . 120.4 ?
C21 C20 H20 . . 120.4 ?
C22 C21 C20 . . 120.4(3) ?
C22 C21 H21 . . 119.8 ?
C20 C21 H21 . . 119.8 ?
C23 C22 C21 . . 120.4(3) ?
C23 C22 H22 . . 119.8 ?
C21 C22 H22 . . 119.8 ?
C24 C23 C22 . . 119.4(3) ?
C24 C23 H23 . . 120.3 ?
C22 C23 H23 . . 120.3 ?
C23 C24 C19 . . 120.6(3) ?
C23 C24 H24 . . 119.7 ?
C19 C24 H24 . . 119.7 ?
N3 C25 C26 . . 110.2(2) ?
N3 C25 H25A . . 109.6 ?
C26 C25 H25A . . 109.6 ?
N3 C25 H25B . . 109.6 ?
C26 C25 H25B . . 109.6 ?
H25A C25 H25B . . 108.1 ?
C25 C26 C27 . . 115.7(2) ?
C25 C26 H26A . . 108.3 ?
C27 C26 H26A . . 108.3 ?
C25 C26 H26B . . 108.3 ?
C27 C26 H26B . . 108.3 ?
H26A C26 H26B . . 107.4 ?
C26 C27 P2 . . 117.6(2) ?
C26 C27 H27A . . 107.9 ?
P2 C27 H27A . . 107.9 ?
C26 C27 H27B . . 107.9 ?
P2 C27 H27B . . 107.9 ?
H27A C27 H27B . . 107.2 ?
C33 C28 C29 . . 118.4(3) ?
C33 C28 P2 . . 122.2(2) ?
C29 C28 P2 . . 119.2(2) ?
C30 C29 C28 . . 120.9(3) ?
C30 C29 H29 . . 119.5 ?
C28 C29 H29 . . 119.5 ?
C31 C30 C29 . . 119.5(3) ?
C31 C30 H30 . . 120.2 ?
C29 C30 H30 . . 120.2 ?
C32 C31 C30 . . 120.6(3) ?
C32 C31 H31 . . 119.7 ?
C30 C31 H31 . . 119.7 ?
C31 C32 C33 . . 119.6(3) ?
C31 C32 H32 . . 120.2 ?
C33 C32 H32 . . 120.2 ?
C28 C33 C32 . . 120.8(3) ?
C28 C33 H33 . . 119.6 ?
C32 C33 H33 . . 119.6 ?
C35 C34 C39 . . 119.0(3) ?
C35 C34 P2 . . 118.6(2) ?
C39 C34 P2 . . 122.3(2) ?
C36 C35 C34 . . 120.2(3) ?
C36 C35 H35 . . 119.9 ?
C34 C35 H35 . . 119.9 ?
C37 C36 C35 . . 120.2(3) ?
C37 C36 H36 . . 119.9 ?
C35 C36 H36 . . 119.9 ?
C38 C37 C36 . . 119.9(3) ?
C38 C37 H37 . . 120.1 ?
C36 C37 H37 . . 120.1 ?
C37 C38 C39 . . 120.5(3) ?
C37 C38 H38 . . 119.7 ?
C39 C38 H38 . . 119.7 ?
C38 C39 C34 . . 120.1(3) ?
C38 C39 H39 . . 119.9 ?
C34 C39 H39 . . 119.9 ?
F3 P3 F2 . . 90.56(13) ?
F3 P3 F1 . . 90.96(14) ?
F2 P3 F1 . . 89.94(12) ?
F3 P3 F6 . . 179.04(15) ?
F2 P3 F6 . . 89.79(12) ?
F1 P3 F6 . . 89.93(13) ?
F3 P3 F4 . . 89.42(14) ?
F2 P3 F4 . . 178.75(13) ?
F1 P3 F4 . . 91.31(13) ?
F6 P3 F4 . . 90.21(13) ?
F3 P3 F5 . . 90.15(13) ?
F2 P3 F5 . . 89.89(12) ?
F1 P3 F5 . . 178.88(13) ?
F6 P3 F5 . . 88.96(12) ?
F4 P3 F5 . . 88.86(12) ?
F10 P4 F8 . . 179.45(14) ?
F10 P4 F9 . . 90.44(12) ?
F8 P4 F9 . . 90.05(12) ?
F10 P4 F11 . . 89.38(12) ?
F8 P4 F11 . . 90.13(12) ?
F9 P4 F11 . . 179.23(13) ?
F10 P4 F12 . . 90.26(13) ?
F8 P4 F12 . . 89.98(12) ?
F9 P4 F12 . . 90.43(12) ?
F11 P4 F12 . . 90.32(13) ?
F10 P4 F7 . . 90.01(12) ?
F8 P4 F7 . . 89.75(11) ?
F9 P4 F7 . . 89.96(12) ?
F11 P4 F7 . . 89.29(12) ?
F12 P4 F7 . . 179.53(14) ?
C41 C40 H40A . . 109.5 ?
C41 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C41 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
O2 C41 C42 . . 121.8 ?
O2 C41 C40 . . 121.8 ?
C42 C41 C40 . . 116.3 ?
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 ?
C44 C43 H43A . . 109.5 ?
C44 C43 H43B . . 109.5 ?
H43A C43 H43B . . 109.5 ?
C44 C43 H43C . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 109.5 ?
O3 C44 C43 . . 121.8 ?
O3 C44 C45 . . 121.8 ?
C43 C44 C45 . . 116.3 ?
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 ?
O3' C44' C43' . . 121.8 ?
O3' C44' C45' . . 121.8 ?
C43' C44' C45' . . 116.3 ?
O3" C44" C45" . . 121.8 ?
O3" C44" C43" . . 121.8 ?
C45" C44" C43" . . 116.3 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10 N1 C2 C3 . . . . 169.3(2) ?
Mo1 N1 C2 C3 . . . . 1.2(4) ?
C10 N1 C2 C1 . . . . -8.7(4) ?
Mo1 N1 C2 C1 . . . . -176.8(2) ?
C7 N2 C3 C4 . . . . 0.7(4) ?
Mo1 N2 C3 C4 . . . . -179.6(2) ?
C7 N2 C3 C2 . . . . -178.7(2) ?
Mo1 N2 C3 C2 . . . . 1.0(3) ?
N1 C2 C3 N2 . . . . -1.4(4) ?
C1 C2 C3 N2 . . . . 176.8(3) ?
N1 C2 C3 C4 . . . . 179.2(3) ?
C1 C2 C3 C4 . . . . -2.5(5) ?
N2 C3 C4 C5 . . . . -1.7(4) ?
C2 C3 C4 C5 . . . . 177.6(3) ?
C3 C4 C5 C6 . . . . 1.4(5) ?
C4 C5 C6 C7 . . . . -0.1(5) ?
C3 N2 C7 C6 . . . . 0.7(4) ?
Mo1 N2 C7 C6 . . . . -179.0(2) ?
C3 N2 C7 C8 . . . . -177.4(2) ?
Mo1 N2 C7 C8 . . . . 2.9(3) ?
C5 C6 C7 N2 . . . . -1.0(5) ?
C5 C6 C7 C8 . . . . 176.8(3) ?
C25 N3 C8 C7 . . . . 169.9(2) ?
Mo1 N3 C8 C7 . . . . 2.8(4) ?
C25 N3 C8 C9 . . . . -6.0(5) ?
Mo1 N3 C8 C9 . . . . -173.1(2) ?
N2 C7 C8 N3 . . . . -3.5(4) ?
C6 C7 C8 N3 . . . . 178.5(3) ?
N2 C7 C8 C9 . . . . 172.8(3) ?
C6 C7 C8 C9 . . . . -5.2(5) ?
C2 N1 C10 C11 . . . . -76.5(3) ?
Mo1 N1 C10 C11 . . . . 92.6(2) ?
N1 C10 C11 C12 . . . . -64.7(3) ?
C10 C11 C12 P1 . . . . 51.4(3) ?
C19 P1 C12 C11 . . . . 72.6(3) ?
C13 P1 C12 C11 . . . . -176.1(2) ?
Mo1 P1 C12 C11 . . . . -50.0(2) ?
C19 P1 C13 C14 . . . . -139.0(2) ?
C12 P1 C13 C14 . . . . 106.1(3) ?
Mo1 P1 C13 C14 . . . . -10.1(3) ?
C19 P1 C13 C18 . . . . 44.9(3) ?
C12 P1 C13 C18 . . . . -70.0(3) ?
Mo1 P1 C13 C18 . . . . 173.8(2) ?
C18 C13 C14 C15 . . . . -0.1(5) ?
P1 C13 C14 C15 . . . . -176.1(2) ?
C13 C14 C15 C16 . . . . 1.0(5) ?
C14 C15 C16 C17 . . . . -1.7(5) ?
C15 C16 C17 C18 . . . . 1.4(6) ?
C16 C17 C18 C13 . . . . -0.5(5) ?
C14 C13 C18 C17 . . . . -0.2(5) ?
P1 C13 C18 C17 . . . . 175.9(3) ?
C13 P1 C19 C20 . . . . -120.2(3) ?
C12 P1 C19 C20 . . . . -12.1(3) ?
Mo1 P1 C19 C20 . . . . 106.7(3) ?
C13 P1 C19 C24 . . . . 64.6(3) ?
C12 P1 C19 C24 . . . . 172.6(2) ?
Mo1 P1 C19 C24 . . . . -68.5(2) ?
C24 C19 C20 C21 . . . . 1.5(5) ?
P1 C19 C20 C21 . . . . -173.5(3) ?
C19 C20 C21 C22 . . . . 0.2(5) ?
C20 C21 C22 C23 . . . . -1.8(5) ?
C21 C22 C23 C24 . . . . 1.6(5) ?
C22 C23 C24 C19 . . . . 0.1(5) ?
C20 C19 C24 C23 . . . . -1.7(5) ?
P1 C19 C24 C23 . . . . 173.8(2) ?
C8 N3 C25 C26 . . . . -77.7(3) ?
Mo1 N3 C25 C26 . . . . 90.7(3) ?
N3 C25 C26 C27 . . . . -62.5(3) ?
C25 C26 C27 P2 . . . . 52.7(3) ?
C28 P2 C27 C26 . . . . 70.3(3) ?
C34 P2 C27 C26 . . . . -174.6(2) ?
Mo1 P2 C27 C26 . . . . -55.1(2) ?
C34 P2 C28 C33 . . . . -118.9(3) ?
C27 P2 C28 C33 . . . . -5.4(3) ?
Mo1 P2 C28 C33 . . . . 111.7(2) ?
C34 P2 C28 C29 . . . . 65.5(3) ?
C27 P2 C28 C29 . . . . 179.0(2) ?
Mo1 P2 C28 C29 . . . . -63.9(3) ?
C33 C28 C29 C30 . . . . -1.9(4) ?
P2 C28 C29 C30 . . . . 173.9(2) ?
C28 C29 C30 C31 . . . . -0.4(5) ?
C29 C30 C31 C32 . . . . 1.9(5) ?
C30 C31 C32 C33 . . . . -1.1(5) ?
C29 C28 C33 C32 . . . . 2.8(5) ?
P2 C28 C33 C32 . . . . -172.8(2) ?
C31 C32 C33 C28 . . . . -1.3(5) ?
C28 P2 C34 C35 . . . . -86.1(3) ?
C27 P2 C34 C35 . . . . 159.6(2) ?
Mo1 P2 C34 C35 . . . . 45.9(3) ?
C28 P2 C34 C39 . . . . 97.0(3) ?
C27 P2 C34 C39 . . . . -17.3(3) ?
Mo1 P2 C34 C39 . . . . -131.0(2) ?
C39 C34 C35 C36 . . . . -1.0(4) ?
P2 C34 C35 C36 . . . . -178.1(2) ?
C34 C35 C36 C37 . . . . 0.1(5) ?
C35 C36 C37 C38 . . . . 1.3(5) ?
C36 C37 C38 C39 . . . . -1.8(5) ?
C37 C38 C39 C34 . . . . 0.8(5) ?
C35 C34 C39 C38 . . . . 0.6(4) ?
P2 C34 C39 C38 . . . . 177.5(2) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C10 H10B O3 2_645 0.99 2.47 3.392(4) 154.3 ?
C11 H11A F5 3_665 0.99 2.44 3.290(4) 144.2 ?
C12 H12B F5 . 0.99 2.43 3.319(4) 148.4 ?
C25 H25A F10 4_565 0.99 2.52 3.406(4) 149.0 ?
C26 H26A F7 4_565 0.99 2.46 3.198(4) 131.1 ?
C39 H39 F1 1_545 0.95 2.41 3.226(4) 143.8 ?
C40 H40B F2 3_565 0.98 2.41 3.288(4) 149.5 ?


# start Validation Reply Form
_vrf_PLAT094_PF6PDIMoO           
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.53 Report
RESPONSE: Maximum residual density within 0.1 Angstroms of Mo1.
;
_vrf_PLAT202_PF6PDIMoO           
;
PROBLEM: Isotropic non-H Atoms in Anion/Solvent .........          4 Check 
RESPONSE: Very low occupancy solvent fraction does not justify anisotropic 
refinement
;
_vrf_PLAT244_PF6PDIMoO           
;
PROBLEM: Low    'Solvent' Ueq as Compared to Neighbors of        C41 Check 
RESPONSE: C41 is central C atom of solvent acetone.
;
_vrf_PLAT911_PF6PDIMoO           
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L=  0.596          7 Report
RESPONSE: This corresponds to 0.08% of reflections missing (7/8636)
;
_vrf_PLAT922_PF6PDIMoO           
;
PROBLEM: wR2 in the CIF and FCF Differ by ...............    -0.0016 Check 
RESPONSE: wR2 and FCF both produced by SHELXL from APEX2 v2013-6.2
;
_vrf_PLAT923_PF6PDIMoO           
;
PROBLEM: S    values in the CIF and FCF Differ by .......     -0.014 Check 
RESPONSE: S produced by SHELXL from APEX2 v2013-6.2
;
# end Validation Reply Form


####################################################################### 
# 
# 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_PDIMoO
_database_code_depnum_ccdc_archive 'CCDC 1480115'
_audit_update_record             
;
2016-08-10 deposited with the CCDC.
2016-08-30 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            PDIMoO
_chemical_formula_moiety         'C39 H41 Mo N3 O P2'
_chemical_formula_sum            'C39 H41 Mo N3 O P2'
_chemical_formula_iupac          ?
_chemical_formula_weight         725.63

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.1519(11)
_cell_length_b                   16.9788(14)
_cell_length_c                   18.2450(13)
_cell_angle_alpha                90
_cell_angle_beta                 105.844(5)
_cell_angle_gamma                90
_cell_volume                     3323.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1363
_cell_measurement_theta_min      2.2456
_cell_measurement_theta_max      21.3919
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear brown'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1504

_exptl_absorpt_coefficient_mu    0.528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_T_max  0.95

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'fine-focus sealed tube'

_diffrn_radiation_type           Mok\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEX2 Diffractometer'
_diffrn_measurement_method       'ω and φ scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            21534
_diffrn_reflns_av_R_equivalents  0.1155
_diffrn_reflns_av_sigmaI/netI    ?
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_full        25.07
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             5888
_reflns_number_gt                3692
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1110
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_restrained_S_all      0.975
_refine_ls_number_reflns         5888
_refine_ls_number_parameters     417
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0294P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.586
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo Mo1 0.26015(4) 0.91120(2) 0.82195(2) 0.01476(13) Uani d . . . 1 . .
P P1 0.30875(13) 1.05665(8) 0.83959(6) 0.0155(3) Uani d . . . 1 . .
P P2 0.23234(13) 0.76605(8) 0.83708(7) 0.0163(3) Uani d . . . 1 . .
O O1 0.2873(3) 0.9122(2) 0.92365(16) 0.0261(9) Uani d . . . 1 . .
N N1 0.4272(4) 0.9120(2) 0.79394(19) 0.0138(9) Uani d . . . 1 . .
N N2 0.2208(4) 0.9154(2) 0.70265(19) 0.0136(9) Uani d . . . 1 . .
N N3 0.0686(4) 0.9111(2) 0.77722(19) 0.0168(9) Uani d . . . 1 . .
C C1 0.5577(5) 0.9194(3) 0.7019(3) 0.0253(13) Uani d . . . 1 . .
H H1A 0.6002 0.9687 0.7214 0.038 Uiso calc U . R 1 . .
H H1B 0.5424 0.9175 0.6464 0.038 Uiso calc U . R 1 . .
H H1C 0.6101 0.8747 0.7249 0.038 Uiso calc U . R 1 . .
C C2 0.4364(5) 0.9153(3) 0.7215(2) 0.0171(11) Uani d . . . 1 . .
C C3 0.3180(5) 0.9161(3) 0.6669(2) 0.0181(12) Uani d . . . 1 . .
C C4 0.2920(5) 0.9190(3) 0.5877(2) 0.0208(12) Uani d . . . 1 . .
H H4 0.3581 0.9176 0.5641 0.025 Uiso calc U . R 1 . .
C C5 0.1697(6) 0.9241(3) 0.5434(3) 0.0282(15) Uani d . . . 1 . .
H H5 0.1519 0.9264 0.4894 0.034 Uiso calc U . R 1 . .
C C6 0.0728(5) 0.9257(3) 0.5782(2) 0.0229(13) Uani d . . . 1 . .
H H6 -0.0109 0.9304 0.5478 0.028 Uiso calc U . R 1 . .
C C7 0.0975(5) 0.9203(3) 0.6575(2) 0.0143(11) Uani d . . . 1 . .
C C8 0.0120(5) 0.9174(3) 0.7012(2) 0.0176(12) Uani d . . . 1 . .
C C9 -0.1266(5) 0.9228(3) 0.6693(3) 0.0248(13) Uani d . . . 1 . .
H H9A -0.1653 0.8742 0.6807 0.037 Uiso calc U . R 1 . .
H H9B -0.147 0.9301 0.6139 0.037 Uiso calc U . R 1 . .
H H9C -0.1581 0.9677 0.6923 0.037 Uiso calc U . R 1 . .
C C10 0.5408(5) 0.9261(3) 0.8570(3) 0.0205(12) Uani d . . . 1 . .
H H10A 0.6131 0.9017 0.8441 0.025 Uiso calc U . R 1 . .
H H10B 0.5312 0.9005 0.9038 0.025 Uiso calc U . R 1 . .
C C11 0.5665(5) 1.0141(3) 0.8724(3) 0.0245(13) Uani d . . . 1 . .
H H11A 0.5715 1.0398 0.8247 0.029 Uiso calc U . R 1 . .
H H11B 0.6487 1.0202 0.9102 0.029 Uiso calc U . R 1 . .
C C12 0.4679(5) 1.0573(3) 0.9023(2) 0.0196(13) Uani d . . . 1 . .
H H12A 0.4945 1.1127 0.9126 0.024 Uiso calc U . R 1 . .
H H12B 0.4666 1.0332 0.9515 0.024 Uiso calc U . R 1 . .
C C13 0.3141(5) 1.1186(3) 0.7592(2) 0.0163(12) Uani d . . . 1 . .
C C14 0.4056(5) 1.1763(3) 0.7628(3) 0.0173(12) Uani d . . . 1 . .
H H14 0.4685 1.184 0.8092 0.021 Uiso calc U . R 1 . .
C C15 0.4063(5) 1.2221(3) 0.7005(3) 0.0212(13) Uani d . . . 1 . .
H H15 0.4682 1.2615 0.7041 0.025 Uiso calc U . R 1 . .
C C16 0.3159(5) 1.2100(3) 0.6329(3) 0.0207(13) Uani d . . . 1 . .
H H16 0.3164 1.2408 0.5895 0.025 Uiso calc U . R 1 . .
C C17 0.2249(5) 1.1537(3) 0.6274(3) 0.0220(13) Uani d . . . 1 . .
H H17 0.1628 1.1464 0.5805 0.026 Uiso calc U . R 1 . .
C C18 0.2231(5) 1.1072(3) 0.6901(2) 0.0181(13) Uani d . . . 1 . .
H H18 0.1607 1.0681 0.686 0.022 Uiso calc U . R 1 . .
C C19 0.2271(5) 1.1167(3) 0.8939(2) 0.0188(13) Uani d . . . 1 . .
C C20 0.2072(5) 1.0845(3) 0.9601(2) 0.0228(13) Uani d . . . 1 . .
H H20 0.2374 1.0333 0.9762 0.027 Uiso calc U . R 1 . .
C C21 0.1442(6) 1.1267(3) 1.0020(3) 0.0287(14) Uani d . . . 1 . .
H H21 0.1345 1.1052 1.0481 0.034 Uiso calc U . R 1 . .
C C22 0.0943(5) 1.2005(3) 0.9781(3) 0.0269(14) Uani d . . . 1 . .
H H22 0.0483 1.2286 1.0065 0.032 Uiso calc U . R 1 . .
C C23 0.1129(5) 1.2323(3) 0.9121(3) 0.0199(12) Uani d . . . 1 . .
H H23 0.0802 1.2828 0.8952 0.024 Uiso calc U . R 1 . .
C C24 0.1784(5) 1.1910(3) 0.8709(3) 0.0206(13) Uani d . . . 1 . .
H H24 0.1908 1.2136 0.8259 0.025 Uiso calc U . R 1 . .
C C25 -0.0072(5) 0.8882(3) 0.8285(3) 0.0227(13) Uani d . . . 1 . .
H H25A -0.0918 0.9109 0.8093 0.027 Uiso calc U . R 1 . .
H H25B 0.0308 0.9102 0.8798 0.027 Uiso calc U . R 1 . .
C C26 -0.0174(5) 0.7996(3) 0.8343(3) 0.0214(13) Uani d . . . 1 . .
H H26A -0.0421 0.7775 0.7821 0.026 Uiso calc U . R 1 . .
H H26B -0.085 0.7876 0.8582 0.026 Uiso calc U . R 1 . .
C C27 0.1016(5) 0.7578(3) 0.8798(3) 0.0202(12) Uani d . . . 1 . .
H H27A 0.0828 0.7013 0.8844 0.024 Uiso calc U . R 1 . .
H H27B 0.1273 0.7802 0.9318 0.024 Uiso calc U . R 1 . .
C C28 0.3576(5) 0.7105(3) 0.9032(2) 0.0201(13) Uani d . . . 1 . .
C C29 0.3888(5) 0.6334(3) 0.8885(3) 0.0221(13) Uani d . . . 1 . .
H H29 0.3413 0.6063 0.8446 0.027 Uiso calc U . R 1 . .
C C30 0.4901(5) 0.5966(3) 0.9389(3) 0.0237(13) Uani d . . . 1 . .
H H30 0.5119 0.5444 0.9288 0.028 Uiso calc U . R 1 . .
C C31 0.5581(5) 0.6345(3) 1.0025(3) 0.0250(14) Uani d . . . 1 . .
H H31 0.6277 0.609 1.0359 0.03 Uiso calc U . R 1 . .
C C32 0.5258(5) 0.7105(3) 1.0186(3) 0.0230(13) Uani d . . . 1 . .
H H32 0.5716 0.7362 1.0638 0.028 Uiso calc U . R 1 . .
C C33 0.4274(5) 0.7485(3) 0.9687(2) 0.0203(13) Uani d . . . 1 . .
H H33 0.4071 0.8009 0.9791 0.024 Uiso calc U . R 1 . .
C C34 0.1922(5) 0.7039(3) 0.7522(2) 0.0178(12) Uani d . . . 1 . .
C C35 0.2467(5) 0.7205(3) 0.6944(3) 0.0223(13) Uani d . . . 1 . .
H H35 0.2984 0.7656 0.6981 0.027 Uiso calc U . R 1 . .
C C36 0.2267(5) 0.6721(3) 0.6312(3) 0.0296(15) Uani d . . . 1 . .
H H36 0.266 0.6829 0.5922 0.036 Uiso calc U . R 1 . .
C C37 0.1479(6) 0.6073(3) 0.6256(3) 0.0385(18) Uani d . . . 1 . .
H H37 0.1334 0.5737 0.5824 0.046 Uiso calc U . R 1 . .
C C38 0.0912(5) 0.5917(3) 0.6818(3) 0.0343(15) Uani d . . . 1 . .
H H38 0.0363 0.548 0.6768 0.041 Uiso calc U . R 1 . .
C C39 0.1135(5) 0.6390(3) 0.7457(3) 0.0267(14) Uani d . . . 1 . .
H H39 0.0753 0.6273 0.785 0.032 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 O1 . 1.797(3) ?
Mo1 N1 . 2.062(4) ?
Mo1 N3 . 2.068(4) ?
Mo1 N2 . 2.101(3) ?
Mo1 P2 . 2.5085(14) ?
Mo1 P1 . 2.5301(14) ?
P1 C13 . 1.820(5) ?
P1 C19 . 1.828(5) ?
P1 C12 . 1.831(5) ?
P2 C34 . 1.826(5) ?
P2 C27 . 1.836(5) ?
P2 C28 . 1.837(5) ?
N1 C2 . 1.355(5) ?
N1 C10 . 1.480(6) ?
N2 C7 . 1.398(6) ?
N2 C3 . 1.410(6) ?
N3 C8 . 1.363(5) ?
N3 C25 . 1.474(6) ?
C1 C2 . 1.492(7) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
C2 C3 . 1.420(7) ?
C3 C4 . 1.396(6) ?
C4 C5 . 1.384(7) ?
C4 H4 . 0.95 ?
C5 C6 . 1.396(7) ?
C5 H5 . 0.95 ?
C6 C7 . 1.399(6) ?
C6 H6 . 0.95 ?
C7 C8 . 1.401(7) ?
C8 C9 . 1.498(7) ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 C11 . 1.533(6) ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C11 C12 . 1.540(7) ?
C11 H11A . 0.99 ?
C11 H11B . 0.99 ?
C12 H12A . 0.99 ?
C12 H12B . 0.99 ?
C13 C18 . 1.399(6) ?
C13 C14 . 1.402(7) ?
C14 C15 . 1.379(6) ?
C14 H14 . 0.95 ?
C15 C16 . 1.379(7) ?
C15 H15 . 0.95 ?
C16 C17 . 1.378(7) ?
C16 H16 . 0.95 ?
C17 C18 . 1.395(6) ?
C17 H17 . 0.95 ?
C18 H18 . 0.95 ?
C19 C24 . 1.393(7) ?
C19 C20 . 1.397(6) ?
C20 C21 . 1.373(7) ?
C20 H20 . 0.95 ?
C21 C22 . 1.392(7) ?
C21 H21 . 0.95 ?
C22 C23 . 1.386(7) ?
C22 H22 . 0.95 ?
C23 C24 . 1.374(7) ?
C23 H23 . 0.95 ?
C24 H24 . 0.95 ?
C25 C26 . 1.514(6) ?
C25 H25A . 0.99 ?
C25 H25B . 0.99 ?
C26 C27 . 1.534(7) ?
C26 H26A . 0.99 ?
C26 H26B . 0.99 ?
C27 H27A . 0.99 ?
C27 H27B . 0.99 ?
C28 C33 . 1.395(6) ?
C28 C29 . 1.400(7) ?
C29 C30 . 1.394(7) ?
C29 H29 . 0.95 ?
C30 C31 . 1.362(7) ?
C30 H30 . 0.95 ?
C31 C32 . 1.393(7) ?
C31 H31 . 0.95 ?
C32 C33 . 1.379(7) ?
C32 H32 . 0.95 ?
C33 H33 . 0.95 ?
C34 C35 . 1.384(7) ?
C34 C39 . 1.393(7) ?
C35 C36 . 1.382(6) ?
C35 H35 . 0.95 ?
C36 C37 . 1.395(8) ?
C36 H36 . 0.95 ?
C37 C38 . 1.369(8) ?
C37 H37 . 0.95 ?
C38 C39 . 1.382(7) ?
C38 H38 . 0.95 ?
C39 H39 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Mo1 N1 . . 110.29(15) ?
O1 Mo1 N3 . . 105.81(16) ?
N1 Mo1 N3 . . 143.90(14) ?
O1 Mo1 N2 . . 176.61(16) ?
N1 Mo1 N2 . . 71.98(15) ?
N3 Mo1 N2 . . 71.93(15) ?
O1 Mo1 P2 . . 83.50(11) ?
N1 Mo1 P2 . . 100.44(11) ?
N3 Mo1 P2 . . 84.11(11) ?
N2 Mo1 P2 . . 98.66(11) ?
O1 Mo1 P1 . . 83.65(11) ?
N1 Mo1 P1 . . 81.27(11) ?
N3 Mo1 P1 . . 102.31(11) ?
N2 Mo1 P1 . . 94.31(11) ?
P2 Mo1 P1 . . 166.80(4) ?
C13 P1 C19 . . 104.2(2) ?
C13 P1 C12 . . 105.2(2) ?
C19 P1 C12 . . 101.5(2) ?
C13 P1 Mo1 . . 121.00(16) ?
C19 P1 Mo1 . . 119.47(18) ?
C12 P1 Mo1 . . 102.85(17) ?
C34 P2 C27 . . 106.0(2) ?
C34 P2 C28 . . 103.1(2) ?
C27 P2 C28 . . 103.4(2) ?
C34 P2 Mo1 . . 118.94(16) ?
C27 P2 Mo1 . . 104.96(17) ?
C28 P2 Mo1 . . 118.80(17) ?
C2 N1 C10 . . 118.3(4) ?
C2 N1 Mo1 . . 123.8(3) ?
C10 N1 Mo1 . . 116.6(3) ?
C7 N2 C3 . . 118.9(4) ?
C7 N2 Mo1 . . 120.4(3) ?
C3 N2 Mo1 . . 120.6(3) ?
C8 N3 C25 . . 118.7(4) ?
C8 N3 Mo1 . . 122.9(3) ?
C25 N3 Mo1 . . 117.4(3) ?
C2 C1 H1A . . 109.5 ?
C2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
C2 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
N1 C2 C3 . . 112.4(4) ?
N1 C2 C1 . . 123.5(4) ?
C3 C2 C1 . . 124.2(4) ?
C4 C3 N2 . . 120.7(5) ?
C4 C3 C2 . . 128.1(5) ?
N2 C3 C2 . . 111.2(4) ?
C5 C4 C3 . . 120.1(5) ?
C5 C4 H4 . . 120.0 ?
C3 C4 H4 . . 120.0 ?
C4 C5 C6 . . 119.8(5) ?
C4 C5 H5 . . 120.1 ?
C6 C5 H5 . . 120.1 ?
C5 C6 C7 . . 120.7(5) ?
C5 C6 H6 . . 119.6 ?
C7 C6 H6 . . 119.6 ?
N2 C7 C6 . . 119.8(5) ?
N2 C7 C8 . . 112.1(4) ?
C6 C7 C8 . . 128.1(5) ?
N3 C8 C7 . . 112.5(4) ?
N3 C8 C9 . . 122.9(5) ?
C7 C8 C9 . . 124.6(4) ?
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 ?
N1 C10 C11 . . 112.2(4) ?
N1 C10 H10A . . 109.2 ?
C11 C10 H10A . . 109.2 ?
N1 C10 H10B . . 109.2 ?
C11 C10 H10B . . 109.2 ?
H10A C10 H10B . . 107.9 ?
C10 C11 C12 . . 114.4(5) ?
C10 C11 H11A . . 108.7 ?
C12 C11 H11A . . 108.7 ?
C10 C11 H11B . . 108.7 ?
C12 C11 H11B . . 108.7 ?
H11A C11 H11B . . 107.6 ?
C11 C12 P1 . . 116.1(3) ?
C11 C12 H12A . . 108.3 ?
P1 C12 H12A . . 108.3 ?
C11 C12 H12B . . 108.3 ?
P1 C12 H12B . . 108.3 ?
H12A C12 H12B . . 107.4 ?
C18 C13 C14 . . 118.6(4) ?
C18 C13 P1 . . 118.0(4) ?
C14 C13 P1 . . 123.3(3) ?
C15 C14 C13 . . 121.5(5) ?
C15 C14 H14 . . 119.2 ?
C13 C14 H14 . . 119.2 ?
C14 C15 C16 . . 119.1(5) ?
C14 C15 H15 . . 120.5 ?
C16 C15 H15 . . 120.5 ?
C17 C16 C15 . . 120.8(5) ?
C17 C16 H16 . . 119.6 ?
C15 C16 H16 . . 119.6 ?
C16 C17 C18 . . 120.5(5) ?
C16 C17 H17 . . 119.7 ?
C18 C17 H17 . . 119.7 ?
C17 C18 C13 . . 119.4(5) ?
C17 C18 H18 . . 120.3 ?
C13 C18 H18 . . 120.3 ?
C24 C19 C20 . . 118.2(5) ?
C24 C19 P1 . . 123.6(4) ?
C20 C19 P1 . . 118.1(4) ?
C21 C20 C19 . . 120.3(5) ?
C21 C20 H20 . . 119.9 ?
C19 C20 H20 . . 119.9 ?
C20 C21 C22 . . 121.1(5) ?
C20 C21 H21 . . 119.5 ?
C22 C21 H21 . . 119.5 ?
C23 C22 C21 . . 118.8(5) ?
C23 C22 H22 . . 120.6 ?
C21 C22 H22 . . 120.6 ?
C24 C23 C22 . . 120.3(5) ?
C24 C23 H23 . . 119.9 ?
C22 C23 H23 . . 119.9 ?
C23 C24 C19 . . 121.3(5) ?
C23 C24 H24 . . 119.3 ?
C19 C24 H24 . . 119.3 ?
N3 C25 C26 . . 111.9(4) ?
N3 C25 H25A . . 109.2 ?
C26 C25 H25A . . 109.2 ?
N3 C25 H25B . . 109.2 ?
C26 C25 H25B . . 109.2 ?
H25A C25 H25B . . 107.9 ?
C25 C26 C27 . . 115.3(4) ?
C25 C26 H26A . . 108.5 ?
C27 C26 H26A . . 108.5 ?
C25 C26 H26B . . 108.5 ?
C27 C26 H26B . . 108.5 ?
H26A C26 H26B . . 107.5 ?
C26 C27 P2 . . 113.9(3) ?
C26 C27 H27A . . 108.8 ?
P2 C27 H27A . . 108.8 ?
C26 C27 H27B . . 108.8 ?
P2 C27 H27B . . 108.8 ?
H27A C27 H27B . . 107.7 ?
C33 C28 C29 . . 119.1(5) ?
C33 C28 P2 . . 118.2(4) ?
C29 C28 P2 . . 122.6(4) ?
C30 C29 C28 . . 119.5(5) ?
C30 C29 H29 . . 120.3 ?
C28 C29 H29 . . 120.3 ?
C31 C30 C29 . . 120.9(5) ?
C31 C30 H30 . . 119.6 ?
C29 C30 H30 . . 119.6 ?
C30 C31 C32 . . 120.1(5) ?
C30 C31 H31 . . 120.0 ?
C32 C31 H31 . . 120.0 ?
C33 C32 C31 . . 120.0(5) ?
C33 C32 H32 . . 120.0 ?
C31 C32 H32 . . 120.0 ?
C32 C33 C28 . . 120.4(5) ?
C32 C33 H33 . . 119.8 ?
C28 C33 H33 . . 119.8 ?
C35 C34 C39 . . 119.6(5) ?
C35 C34 P2 . . 118.1(4) ?
C39 C34 P2 . . 122.2(4) ?
C36 C35 C34 . . 120.7(5) ?
C36 C35 H35 . . 119.7 ?
C34 C35 H35 . . 119.7 ?
C35 C36 C37 . . 119.0(6) ?
C35 C36 H36 . . 120.5 ?
C37 C36 H36 . . 120.5 ?
C38 C37 C36 . . 120.5(5) ?
C38 C37 H37 . . 119.7 ?
C36 C37 H37 . . 119.7 ?
C37 C38 C39 . . 120.4(6) ?
C37 C38 H38 . . 119.8 ?
C39 C38 H38 . . 119.8 ?
C38 C39 C34 . . 119.7(6) ?
C38 C39 H39 . . 120.1 ?
C34 C39 H39 . . 120.1 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10 N1 C2 C3 . . . . -168.5(4) ?
Mo1 N1 C2 C3 . . . . -1.4(6) ?
C10 N1 C2 C1 . . . . 10.1(7) ?
Mo1 N1 C2 C1 . . . . 177.2(4) ?
C7 N2 C3 C4 . . . . -2.0(7) ?
Mo1 N2 C3 C4 . . . . -179.9(3) ?
C7 N2 C3 C2 . . . . 176.6(4) ?
Mo1 N2 C3 C2 . . . . -1.3(6) ?
N1 C2 C3 C4 . . . . -179.9(5) ?
C1 C2 C3 C4 . . . . 1.5(8) ?
N1 C2 C3 N2 . . . . 1.6(6) ?
C1 C2 C3 N2 . . . . -177.0(4) ?
N2 C3 C4 C5 . . . . 2.1(7) ?
C2 C3 C4 C5 . . . . -176.2(5) ?
C3 C4 C5 C6 . . . . -0.4(8) ?
C4 C5 C6 C7 . . . . -1.5(8) ?
C3 N2 C7 C6 . . . . 0.1(7) ?
Mo1 N2 C7 C6 . . . . 178.0(3) ?
C3 N2 C7 C8 . . . . 178.8(4) ?
Mo1 N2 C7 C8 . . . . -3.3(5) ?
C5 C6 C7 N2 . . . . 1.7(7) ?
C5 C6 C7 C8 . . . . -176.8(5) ?
C25 N3 C8 C7 . . . . -165.4(4) ?
Mo1 N3 C8 C7 . . . . 2.7(6) ?
C25 N3 C8 C9 . . . . 16.2(7) ?
Mo1 N3 C8 C9 . . . . -175.7(4) ?
N2 C7 C8 N3 . . . . 0.5(6) ?
C6 C7 C8 N3 . . . . 179.1(4) ?
N2 C7 C8 C9 . . . . 178.8(4) ?
C6 C7 C8 C9 . . . . -2.6(8) ?
C2 N1 C10 C11 . . . . 83.0(6) ?
Mo1 N1 C10 C11 . . . . -85.0(5) ?
N1 C10 C11 C12 . . . . 65.7(5) ?
C10 C11 C12 P1 . . . . -60.5(5) ?
C13 P1 C12 C11 . . . . -69.1(4) ?
C19 P1 C12 C11 . . . . -177.4(4) ?
Mo1 P1 C12 C11 . . . . 58.4(4) ?
C19 P1 C13 C18 . . . . -97.0(4) ?
C12 P1 C13 C18 . . . . 156.7(4) ?
Mo1 P1 C13 C18 . . . . 41.1(5) ?
C19 P1 C13 C14 . . . . 83.9(5) ?
C12 P1 C13 C14 . . . . -22.4(5) ?
Mo1 P1 C13 C14 . . . . -138.0(4) ?
C18 C13 C14 C15 . . . . 1.0(8) ?
P1 C13 C14 C15 . . . . -179.9(4) ?
C13 C14 C15 C16 . . . . -1.0(8) ?
C14 C15 C16 C17 . . . . 0.8(8) ?
C15 C16 C17 C18 . . . . -0.6(8) ?
C16 C17 C18 C13 . . . . 0.6(8) ?
C14 C13 C18 C17 . . . . -0.8(7) ?
P1 C13 C18 C17 . . . . -179.9(4) ?
C13 P1 C19 C24 . . . . 2.8(5) ?
C12 P1 C19 C24 . . . . 111.9(4) ?
Mo1 P1 C19 C24 . . . . -136.0(4) ?
C13 P1 C19 C20 . . . . 179.6(4) ?
C12 P1 C19 C20 . . . . -71.3(4) ?
Mo1 P1 C19 C20 . . . . 40.7(4) ?
C24 C19 C20 C21 . . . . -1.8(8) ?
P1 C19 C20 C21 . . . . -178.8(4) ?
C19 C20 C21 C22 . . . . 2.8(8) ?
C20 C21 C22 C23 . . . . -2.2(8) ?
C21 C22 C23 C24 . . . . 0.6(8) ?
C22 C23 C24 C19 . . . . 0.3(8) ?
C20 C19 C24 C23 . . . . 0.3(7) ?
P1 C19 C24 C23 . . . . 177.0(4) ?
C8 N3 C25 C26 . . . . 86.3(5) ?
Mo1 N3 C25 C26 . . . . -82.4(4) ?
N3 C25 C26 C27 . . . . 72.2(5) ?
C25 C26 C27 P2 . . . . -64.0(5) ?
C34 P2 C27 C26 . . . . -71.5(4) ?
C28 P2 C27 C26 . . . . -179.6(4) ?
Mo1 P2 C27 C26 . . . . 55.2(4) ?
C34 P2 C28 C33 . . . . 167.5(4) ?
C27 P2 C28 C33 . . . . -82.2(4) ?
Mo1 P2 C28 C33 . . . . 33.5(5) ?
C34 P2 C28 C29 . . . . -9.6(5) ?
C27 P2 C28 C29 . . . . 100.7(5) ?
Mo1 P2 C28 C29 . . . . -143.6(4) ?
C33 C28 C29 C30 . . . . -1.1(8) ?
P2 C28 C29 C30 . . . . 176.0(4) ?
C28 C29 C30 C31 . . . . 0.6(8) ?
C29 C30 C31 C32 . . . . 1.0(8) ?
C30 C31 C32 C33 . . . . -2.2(8) ?
C31 C32 C33 C28 . . . . 1.7(8) ?
C29 C28 C33 C32 . . . . -0.1(8) ?
P2 C28 C33 C32 . . . . -177.3(4) ?
C27 P2 C34 C35 . . . . 156.0(4) ?
C28 P2 C34 C35 . . . . -95.7(4) ?
Mo1 P2 C34 C35 . . . . 38.3(5) ?
C27 P2 C34 C39 . . . . -26.8(5) ?
C28 P2 C34 C39 . . . . 81.5(5) ?
Mo1 P2 C34 C39 . . . . -144.6(4) ?
C39 C34 C35 C36 . . . . -1.8(8) ?
P2 C34 C35 C36 . . . . 175.4(4) ?
C34 C35 C36 C37 . . . . 1.7(8) ?
C35 C36 C37 C38 . . . . 0.0(8) ?
C36 C37 C38 C39 . . . . -1.4(8) ?
C37 C38 C39 C34 . . . . 1.3(8) ?
C35 C34 C39 C38 . . . . 0.3(8) ?
P2 C34 C39 C38 . . . . -176.8(4) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C20 H20 O1 . 0.95 2.40 3.182(6) 139.8 ?
C33 H33 O1 . 0.95 2.38 3.185(6) 142.8 ?


# start Validation Reply Form
_vrf_PLAT213_PDIMoO              
;
PROBLEM: Atom C23             has ADP max/min Ratio .....        3.1 oblate
RESPONSE: Possibly due to multiscan absorption correction applied to irregular
crystal shape.
;
_vrf_PLAT411_PDIMoO              
;
PROBLEM: Short Inter H...H Contact  H12B   ..  H12B    ..       2.06 Ang.  
RESPONSE: Results from space group requirements and calculated H positions.
;
_vrf_PLAT911_PDIMoO              
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L=  0.596         16 Report
RESPONSE: Very small cusp of data missing from strategy.
;
# end Validation Reply Form




