# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_lp11a
_database_code_depnum_ccdc_archive 'CCDC 1909857'
loop_
_audit_author_name
_audit_author_address
'Navamoney Arulsamy'
;University of Wyoming
United States of America
;
_audit_update_record             
;
2019-05-23 deposited with the CCDC.	2019-05-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT234_lp11a               
;
PROBLEM: Large Hirshfeld Difference C65    --  C67     ..       0.33 Ang  
RESPONSE: These two atoms are part of the highly disordered toluene 
solvate. The atoms are clearly carbon, although no satisfactory model 
could be applied.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C57 H69 Ca Cl2 F6 Mo N O11 P4 S2, C7 H7, 0.5(C7 H8)'
_chemical_formula_sum            'C67.50 H80.50 Ca Cl2 F6 Mo N O11 P4 S2'
_chemical_formula_weight         1590.74

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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Ca Ca 0.2262 0.3064 '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'

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   34.2085(8)
_cell_length_b                   9.9862(2)
_cell_length_c                   44.8955(10)
_cell_angle_alpha                90
_cell_angle_beta                 110.1650(10)
_cell_angle_gamma                90
_cell_volume                     14396.8(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9686
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      31.88

_exptl_crystal_description       rectangular
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_F_000             6580
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.627
_exptl_crystal_size_mid          0.366
_exptl_crystal_size_min          0.280
_exptl_absorpt_coefficient_mu    0.548
_shelx_estimated_absorpt_T_min   0.725
_shelx_estimated_absorpt_T_max   0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6689
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(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            158953
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_theta_min         1.841
_diffrn_reflns_theta_max         28.699
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             18605
_reflns_number_gt                16589
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0223P)²+157.7496P] 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         18605
_refine_ls_number_parameters     902
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0760
_refine_ls_wR_factor_ref         0.1701
_refine_ls_wR_factor_gt          0.1658
_refine_ls_goodness_of_fit_ref   1.311
_refine_ls_restrained_S_all      1.311
_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 0.15463(2) 0.88950(4) 0.38577(2) 0.01762(8) Uani 1 1 d . . . . .
Cl1 Cl 0.19288(3) 1.09816(11) 0.40522(3) 0.0236(2) Uani 1 1 d . . . . .
Cl2 Cl 0.12014(3) 0.67831(10) 0.36796(2) 0.0216(2) Uani 1 1 d . . . . .
P1 P 0.22065(3) 0.80037(11) 0.38620(3) 0.0189(2) Uani 1 1 d . . . . .
P2 P 0.18642(4) 0.82334(12) 0.44302(3) 0.0227(2) Uani 1 1 d . . . . .
P3 P 0.15517(3) 0.96106(11) 0.33316(3) 0.0195(2) Uani 1 1 d . . . . .
P4 P 0.08676(3) 0.99590(12) 0.38348(3) 0.0209(2) Uani 1 1 d . . . . .
Ca1 Ca 0.33673(3) 0.36971(9) 0.35750(2) 0.02073(17) Uani 1 1 d . . . . .
N1 N 0.26927(11) 0.4290(4) 0.37335(9) 0.0199(7) Uani 1 1 d . . . . .
O1 O 0.33195(10) 0.2392(3) 0.40544(7) 0.0285(7) Uani 1 1 d . . . . .
O2 O 0.39318(10) 0.1987(4) 0.38253(9) 0.0364(8) Uani 1 1 d . . . . .
O3 O 0.4036(3) 0.4093(9) 0.3464(3) 0.039(2) Uani 0.667(17) 1 d . . P A 1
O4 O 0.3345(3) 0.5600(8) 0.31727(19) 0.0344(17) Uani 0.667(17) 1 d . . P A 1
O3A O 0.4137(6) 0.4104(18) 0.3618(5) 0.033(4) Uani 0.333(17) 1 d . . P A 2
O4A O 0.3480(6) 0.5240(16) 0.3135(4) 0.037(4) Uani 0.333(17) 1 d . . P A 2
O5 O 0.26952(11) 0.4314(4) 0.31247(8) 0.0321(8) Uani 1 1 d . . . . .
O6 O 0.33640(13) 0.2233(4) 0.31016(9) 0.0375(9) Uani 1 1 d . . . . .
O7 O 0.29550(10) 0.1463(3) 0.33971(7) 0.0235(6) Uani 1 1 d . . . . .
O9 O 0.36037(10) 0.5526(4) 0.39052(8) 0.0325(8) Uani 1 1 d . . . . .
C1 C 0.24048(13) 0.8858(5) 0.35772(11) 0.0248(9) Uani 1 1 d . . . . .
H1A H 0.2675 0.9245 0.3691 0.030 Uiso 1 1 calc R U . . .
H1B H 0.2439 0.8208 0.3427 0.030 Uiso 1 1 calc R U . . .
C2 C 0.21050(13) 0.9969(5) 0.33953(11) 0.0242(9) Uani 1 1 d . . . . .
H2A H 0.2137 1.0094 0.3191 0.029 Uiso 1 1 calc R U . . .
H2B H 0.2182 1.0801 0.3512 0.029 Uiso 1 1 calc R U . . .
C3 C 0.13962(14) 0.8375(4) 0.30157(10) 0.0220(8) Uani 1 1 d . . . . .
C4 C 0.16529(15) 0.7959(5) 0.28496(11) 0.0289(10) Uani 1 1 d . . . . .
H4A H 0.1926 0.8265 0.2911 0.035 Uiso 1 1 calc R U . . .
C5 C 0.15047(18) 0.7096(5) 0.25942(12) 0.0344(11) Uani 1 1 d . . . . .
H5A H 0.1681 0.6808 0.2489 0.041 Uiso 1 1 calc R U . . .
C6 C 0.10967(18) 0.6659(5) 0.24950(12) 0.0357(11) Uani 1 1 d . . . . .
H6A H 0.0996 0.6097 0.2320 0.043 Uiso 1 1 calc R U . . .
C7 C 0.08399(16) 0.7059(5) 0.26570(12) 0.0323(10) Uani 1 1 d . . . . .
H7A H 0.0565 0.6764 0.2591 0.039 Uiso 1 1 calc R U . . .
C8 C 0.09888(15) 0.7899(5) 0.29171(11) 0.0264(9) Uani 1 1 d . . . . .
H8A H 0.0815 0.8148 0.3027 0.032 Uiso 1 1 calc R U . . .
C9 C 0.13181(14) 1.1137(5) 0.31163(11) 0.0260(9) Uani 1 1 d . . . . .
C10 C 0.11117(18) 1.1171(6) 0.27886(12) 0.0372(11) Uani 1 1 d . . . . .
H10A H 0.1097 1.0402 0.2668 0.045 Uiso 1 1 calc R U . . .
C11 C 0.0928(2) 1.2353(6) 0.26409(14) 0.0464(15) Uani 1 1 d . . . . .
H11A H 0.0791 1.2370 0.2422 0.056 Uiso 1 1 calc R U . . .
C12 C 0.09488(19) 1.3497(6) 0.28165(15) 0.0451(14) Uani 1 1 d . . . . .
H12A H 0.0823 1.4281 0.2717 0.054 Uiso 1 1 calc R U . . .
C13 C 0.11566(16) 1.3481(5) 0.31409(14) 0.0354(11) Uani 1 1 d . . . . .
H13A H 0.1174 1.4257 0.3259 0.042 Uiso 1 1 calc R U . . .
C14 C 0.13378(14) 1.2315(5) 0.32882(12) 0.0269(9) Uani 1 1 d . . . . .
H14A H 0.1476 1.2312 0.3507 0.032 Uiso 1 1 calc R U . . .
C15 C 0.25924(13) 0.8177(5) 0.42643(10) 0.0249(9) Uani 1 1 d . . . . .
H15A H 0.2848 0.7713 0.4280 0.030 Uiso 1 1 calc R U . . .
H15B H 0.2657 0.9114 0.4315 0.030 Uiso 1 1 calc R U . . .
C16 C 0.23970(14) 0.7560(5) 0.44905(11) 0.0279(10) Uani 1 1 d . . . . .
H16A H 0.2576 0.7734 0.4707 0.033 Uiso 1 1 calc R U . . .
H16B H 0.2380 0.6597 0.4460 0.033 Uiso 1 1 calc R U . . .
C17 C 0.19496(17) 0.9601(5) 0.47144(11) 0.0310(10) Uani 1 1 d . . . . .
C18 C 0.2341(2) 1.0025(5) 0.49090(12) 0.0404(13) Uani 1 1 d . . . . .
H18A H 0.2579 0.9604 0.4900 0.048 Uiso 1 1 calc R U . . .
C19 C 0.2372(3) 1.1085(6) 0.51170(14) 0.060(2) Uani 1 1 d . . . . .
H19A H 0.2633 1.1369 0.5250 0.072 Uiso 1 1 calc R U . . .
C20 C 0.2023(3) 1.1713(6) 0.51278(14) 0.064(2) Uani 1 1 d . . . . .
H20A H 0.2049 1.2429 0.5266 0.077 Uiso 1 1 calc R U . . .
C21 C 0.1628(3) 1.1294(6) 0.49353(15) 0.0525(18) Uani 1 1 d . . . . .
H21A H 0.1391 1.1714 0.4947 0.063 Uiso 1 1 calc R U . . .
C22 C 0.1594(2) 1.0246(5) 0.47278(13) 0.0390(13) Uani 1 1 d . . . . .
H22A H 0.1333 0.9967 0.4596 0.047 Uiso 1 1 calc R U . . .
C23 C 0.16682(15) 0.6902(5) 0.46244(11) 0.0263(9) Uani 1 1 d . . . . .
C24 C 0.15998(15) 0.7088(5) 0.49124(11) 0.0279(10) Uani 1 1 d . . . . .
H24A H 0.1652 0.7917 0.5013 0.034 Uiso 1 1 calc R U . . .
C25 C 0.14539(17) 0.6037(6) 0.50474(12) 0.0358(11) Uani 1 1 d . . . . .
H25A H 0.1411 0.6164 0.5239 0.043 Uiso 1 1 calc R U . . .
C26 C 0.1372(2) 0.4820(6) 0.49018(14) 0.0428(13) Uani 1 1 d . . . . .
H26A H 0.1273 0.4124 0.4994 0.051 Uiso 1 1 calc R U . . .
C27 C 0.1437(2) 0.4615(6) 0.46141(14) 0.0443(14) Uani 1 1 d . . . . .
H27A H 0.1384 0.3782 0.4515 0.053 Uiso 1 1 calc R U . . .
C28 C 0.15814(18) 0.5659(5) 0.44771(12) 0.0338(11) Uani 1 1 d . . . . .
H28A H 0.1620 0.5527 0.4284 0.041 Uiso 1 1 calc R U . . .
C29 C 0.09136(15) 1.1740(5) 0.39323(12) 0.0295(10) Uani 1 1 d . . . . .
H29A H 0.1126 1.1869 0.4136 0.044 Uiso 1 1 calc R U . . .
H29B H 0.0987 1.2221 0.3774 0.044 Uiso 1 1 calc R U . . .
H29C H 0.0652 1.2067 0.3938 0.044 Uiso 1 1 calc R U . . .
C30 C 0.05786(14) 0.9355(5) 0.40846(11) 0.0277(10) Uani 1 1 d . . . . .
C31 C 0.06818(16) 0.8149(6) 0.42409(13) 0.0375(12) Uani 1 1 d . . . . .
H31A H 0.0885 0.7613 0.4207 0.045 Uiso 1 1 calc R U . . .
C32 C 0.04854(17) 0.7723(7) 0.44495(14) 0.0464(15) Uani 1 1 d . . . . .
H32A H 0.0560 0.6911 0.4556 0.056 Uiso 1 1 calc R U . . .
C33 C 0.01849(19) 0.8491(8) 0.44979(14) 0.0535(18) Uani 1 1 d . . . . .
H33A H 0.0060 0.8216 0.4642 0.064 Uiso 1 1 calc R U . . .
C34 C 0.0065(2) 0.9674(8) 0.43355(18) 0.0581(19) Uani 1 1 d . . . . .
H34A H -0.0147 1.0181 0.4365 0.070 Uiso 1 1 calc R U . . .
C35 C 0.02587(17) 1.0113(7) 0.41280(15) 0.0444(14) Uani 1 1 d . . . . .
H35A H 0.0176 1.0912 0.4018 0.053 Uiso 1 1 calc R U . . .
C36 C 0.04556(13) 0.9894(5) 0.34443(11) 0.0259(9) Uani 1 1 d . . . . .
C37 C 0.02611(14) 0.8681(5) 0.33406(11) 0.0282(10) Uani 1 1 d . . . . .
H37A H 0.0331 0.7936 0.3473 0.034 Uiso 1 1 calc R U . . .
C38 C -0.00385(15) 0.8572(6) 0.30394(12) 0.0334(11) Uani 1 1 d . . . . .
H38A H -0.0170 0.7755 0.2973 0.040 Uiso 1 1 calc R U . . .
C39 C -0.01420(17) 0.9651(7) 0.28404(13) 0.0408(13) Uani 1 1 d . . . . .
H39A H -0.0341 0.9567 0.2639 0.049 Uiso 1 1 calc R U . . .
C40 C 0.00504(17) 1.0861(6) 0.29405(13) 0.0419(13) Uani 1 1 d . . . . .
H40A H -0.0018 1.1596 0.2805 0.050 Uiso 1 1 calc R U . . .
C41 C 0.03463(15) 1.0994(6) 0.32431(13) 0.0347(11) Uani 1 1 d . . . . .
H41A H 0.0471 1.1821 0.3311 0.042 Uiso 1 1 calc R U . . .
C42 C 0.22261(13) 0.6231(4) 0.37682(11) 0.0222(8) Uani 1 1 d . . . . .
H42A H 0.2165 0.5706 0.3929 0.027 Uiso 1 1 calc R U . . .
H42B H 0.2009 0.6050 0.3567 0.027 Uiso 1 1 calc R U . . .
C43 C 0.26441(12) 0.5756(4) 0.37484(11) 0.0209(8) Uani 1 1 d . . . . .
H43A H 0.2678 0.6153 0.3562 0.025 Uiso 1 1 calc R U . . .
H43B H 0.2866 0.6094 0.3932 0.025 Uiso 1 1 calc R U . . .
C44 C 0.27274(16) 0.3652(5) 0.40384(11) 0.0273(9) Uani 1 1 d . . . . .
H44A H 0.2453 0.3599 0.4056 0.033 Uiso 1 1 calc R U . . .
H44B H 0.2901 0.4203 0.4211 0.033 Uiso 1 1 calc R U . . .
C45 C 0.29110(17) 0.2269(5) 0.40672(12) 0.0317(10) Uani 1 1 d . . . . .
H45A H 0.2923 0.1864 0.4266 0.038 Uiso 1 1 calc R U . . .
H45B H 0.2741 0.1707 0.3895 0.038 Uiso 1 1 calc R U . . .
C46 C 0.35200(18) 0.1099(6) 0.41030(13) 0.0406(13) Uani 1 1 d . . . . .
H46A H 0.3372 0.0493 0.3933 0.049 Uiso 1 1 calc R U . . .
H46B H 0.3523 0.0716 0.4302 0.049 Uiso 1 1 calc R U . . .
C47 C 0.39540(18) 0.1311(6) 0.41080(14) 0.0460(15) Uani 1 1 d . . . . .
H47A H 0.4110 0.1842 0.4291 0.055 Uiso 1 1 calc R U . . .
H47B H 0.4094 0.0456 0.4120 0.055 Uiso 1 1 calc R U . . .
C48 C 0.43388(17) 0.2181(8) 0.38074(19) 0.059(2) Uani 1 1 d . . . . .
H48A H 0.4470 0.1321 0.3807 0.071 Uiso 1 1 calc R U . . .
H48B H 0.4511 0.2684 0.3990 0.071 Uiso 1 1 calc R U . . .
C49 C 0.4300(2) 0.2909(7) 0.3517(2) 0.066(2) Uani 1 1 d . . . . .
H49A H 0.4187 0.2308 0.3338 0.079 Uiso 1 1 calc R U . A 1
H49B H 0.4575 0.3178 0.3525 0.079 Uiso 1 1 calc R U . A 1
C50 C 0.4034(6) 0.496(2) 0.3212(5) 0.054(6) Uani 0.667(17) 1 d . . P A 1
H50A H 0.3937 0.4476 0.3012 0.065 Uiso 0.667(17) 1 calc R U P A 1
H50B H 0.4312 0.5290 0.3246 0.065 Uiso 0.667(17) 1 calc R U P A 1
C51 C 0.3751(3) 0.6069(9) 0.3206(3) 0.048(3) Uani 0.667(17) 1 d . . P A 1
H51A H 0.3861 0.6577 0.3402 0.057 Uiso 0.667(17) 1 calc R U P A 1
H51B H 0.3734 0.6662 0.3031 0.057 Uiso 0.667(17) 1 calc R U P A 1
C50A C 0.4191(6) 0.526(2) 0.3438(6) 0.047(6) Uani 0.333(17) 1 d . . P A 2
H50C H 0.4470 0.5258 0.3429 0.057 Uiso 0.333(17) 1 calc R U P A 2
H50D H 0.4156 0.6076 0.3544 0.057 Uiso 0.333(17) 1 calc R U P A 2
C51A C 0.3878(12) 0.523(5) 0.3108(11) 0.079(18) Uani 0.333(17) 1 d . . P A 2
H51C H 0.3912 0.6004 0.2989 0.095 Uiso 0.333(17) 1 calc R U P A 2
H51D H 0.3914 0.4427 0.2998 0.095 Uiso 0.333(17) 1 calc R U P A 2
C52 C 0.3110(2) 0.5199(6) 0.28495(13) 0.0508(17) Uani 1 1 d . . . . .
H52A H 0.3200 0.4335 0.2798 0.061 Uiso 1 1 calc R U . A 1
H52B H 0.3129 0.5860 0.2697 0.061 Uiso 1 1 calc R U . A 1
C53 C 0.2688(2) 0.5137(7) 0.28657(14) 0.0532(17) Uani 1 1 d . . . . .
H53A H 0.2595 0.6030 0.2894 0.064 Uiso 1 1 calc R U . . .
H53B H 0.2496 0.4771 0.2670 0.064 Uiso 1 1 calc R U . . .
C54 C 0.22940(16) 0.4264(6) 0.31588(12) 0.0359(12) Uani 1 1 d . . . . .
H54A H 0.2106 0.3715 0.2992 0.043 Uiso 1 1 calc R U . . .
H54B H 0.2178 0.5159 0.3142 0.043 Uiso 1 1 calc R U . . .
C55 C 0.23426(14) 0.3683(5) 0.34764(11) 0.0280(10) Uani 1 1 d . . . . .
H55A H 0.2087 0.3820 0.3520 0.034 Uiso 1 1 calc R U . . .
H55B H 0.2388 0.2725 0.3472 0.034 Uiso 1 1 calc R U . . .
S1 S 0.30369(4) 0.13248(12) 0.31038(3) 0.0267(2) Uani 1 1 d . . . . .
O8 O 0.26855(14) 0.1230(5) 0.28199(9) 0.0529(12) Uani 1 1 d . . . . .
C56 C 0.32695(17) -0.0342(5) 0.31310(13) 0.0335(11) Uani 1 1 d . . . . .
F1 F 0.35971(12) -0.0481(4) 0.33925(9) 0.0532(9) Uani 1 1 d . . . . .
F2 F 0.33974(13) -0.0561(4) 0.28864(9) 0.0524(9) Uani 1 1 d . . . . .
F3 F 0.29999(13) -0.1285(3) 0.31295(10) 0.0556(10) Uani 1 1 d . . . . .
S2 S 0.38111(4) 0.66153(13) 0.41124(3) 0.0306(3) Uani 1 1 d . . . . .
O10 O 0.42015(12) 0.6995(5) 0.40879(10) 0.0489(11) Uani 1 1 d . . . . .
O11 O 0.35398(13) 0.7686(4) 0.41313(11) 0.0480(10) Uani 1 1 d . . . . .
C57 C 0.3947(2) 0.5820(8) 0.44975(14) 0.0505(16) Uani 1 1 d . . . . .
F4 F 0.41769(14) 0.4726(5) 0.45148(11) 0.0766(14) Uani 1 1 d . . . . .
F5 F 0.41652(15) 0.6630(6) 0.47278(10) 0.0891(17) Uani 1 1 d . . . . .
F6 F 0.36094(14) 0.5471(5) 0.45589(10) 0.0723(13) Uani 1 1 d . . . . .
C58 C 0.5104(2) 0.9118(7) 0.41064(18) 0.0589(18) Uani 1 1 d . . . . .
H58A H 0.5376 0.9479 0.4218 0.088 Uiso 1 1 calc R U . . .
H58B H 0.4900 0.9602 0.4165 0.088 Uiso 1 1 calc R U . . .
H58C H 0.5098 0.8190 0.4160 0.088 Uiso 1 1 calc R U . . .
C59 C 0.50131(19) 0.9245(6) 0.37639(17) 0.0472(15) Uani 1 1 d . . . . .
C60 C 0.4641(2) 0.8795(7) 0.35543(18) 0.0523(16) Uani 1 1 d . . . . .
H60A H 0.4450 0.8390 0.3631 0.063 Uiso 1 1 calc R U . . .
C61 C 0.4545(2) 0.8936(7) 0.32290(19) 0.0572(17) Uani 1 1 d . . . . .
H61A H 0.4288 0.8640 0.3091 0.069 Uiso 1 1 calc R U . . .
C62 C 0.4829(2) 0.9520(7) 0.31068(18) 0.0525(16) Uani 1 1 d . . . . .
H62A H 0.4769 0.9601 0.2889 0.063 Uiso 1 1 calc R U . . .
C63 C 0.5197(2) 0.9964(7) 0.33158(18) 0.0511(16) Uani 1 1 d . . . . .
H63A H 0.5391 1.0352 0.3239 0.061 Uiso 1 1 calc R U . . .
C64 C 0.52888(17) 0.9851(6) 0.36393(16) 0.0424(13) Uani 1 1 d . . . . .
H64A H 0.5540 1.0187 0.3776 0.051 Uiso 1 1 calc R U . . .
C65 C 0.0164(5) 0.5982(17) 0.5169(3) 0.131(6) Uani 1 1 d . . . . .
H65A H 0.0317 0.6710 0.5278 0.157 Uiso 1 1 calc R U . . .
C66 C -0.0251(4) 0.6113(15) 0.5061(3) 0.107(5) Uani 1 1 d . . . . .
C67 C -0.0472(11) 0.745(3) 0.5098(6) 0.152(13) Uani 0.5 1 d . . P B -1
H67A H -0.0285 0.7973 0.5266 0.228 Uiso 0.5 1 calc R U P B -1
H67B H -0.0549 0.7943 0.4903 0.228 Uiso 0.5 1 calc R U P B -1
H67C H -0.0717 0.7240 0.5148 0.228 Uiso 0.5 1 calc R U P B -1
C68 C -0.0397(5) 0.518(3) 0.4866(4) 0.214(13) Uani 1 1 d . . . . .
H68A H -0.0675 0.5235 0.4736 0.257 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 Cl2 2.4142(11) . ?
Mo1 P1 2.4215(11) . ?
Mo1 Cl1 2.4554(11) . ?
Mo1 P3 2.4737(11) . ?
Mo1 P2 2.5097(12) . ?
Mo1 P4 2.5229(11) . ?
P1 C42 1.827(4) . ?
P1 C15 1.841(4) . ?
P1 C1 1.850(5) . ?
P2 C17 1.823(5) . ?
P2 C23 1.839(5) . ?
P2 C16 1.873(5) . ?
P3 C3 1.816(5) . ?
P3 C9 1.834(5) . ?
P3 C2 1.849(4) . ?
P4 C29 1.826(5) . ?
P4 C36 1.833(5) . ?
P4 C30 1.834(5) . ?
Ca1 O9 2.315(4) . ?
Ca1 O2 2.532(4) . ?
Ca1 O3 2.533(8) . ?
Ca1 O5 2.559(3) . ?
Ca1 O1 2.569(3) . ?
Ca1 O6 2.577(4) . ?
Ca1 O3A 2.604(17) . ?
Ca1 O4 2.604(7) . ?
Ca1 O7 2.613(3) . ?
Ca1 O4A 2.634(15) . ?
Ca1 N1 2.704(4) . ?
N1 C55 1.477(6) . ?
N1 C44 1.477(6) . ?
N1 C43 1.478(5) . ?
O1 C45 1.423(6) . ?
O1 C46 1.442(6) . ?
O2 C47 1.416(7) . ?
O2 C48 1.435(7) . ?
O3 C50 1.42(2) . ?
O3 C49 1.456(11) . ?
O4 C51 1.423(11) . ?
O4 C52 1.452(10) . ?
O3A C49 1.452(18) . ?
O3A C50A 1.46(3) . ?
O4A C51A 1.41(4) . ?
O4A C52 1.460(19) . ?
O5 C53 1.417(7) . ?
O5 C54 1.433(6) . ?
O6 S1 1.443(4) . ?
O7 S1 1.444(3) . ?
O9 S2 1.448(4) . ?
C1 C2 1.540(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C8 1.392(6) . ?
C3 C4 1.397(6) . ?
C4 C5 1.383(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.381(8) . ?
C5 H5A 0.9300 . ?
C6 C7 1.379(8) . ?
C6 H6A 0.9300 . ?
C7 C8 1.384(7) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9300 . ?
C9 C14 1.396(7) . ?
C9 C10 1.396(7) . ?
C10 C11 1.393(7) . ?
C10 H10A 0.9300 . ?
C11 C12 1.376(9) . ?
C11 H11A 0.9300 . ?
C12 C13 1.383(8) . ?
C12 H12A 0.9300 . ?
C13 C14 1.377(7) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C16 1.525(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.388(8) . ?
C17 C22 1.395(7) . ?
C18 C19 1.391(8) . ?
C18 H18A 0.9300 . ?
C19 C20 1.365(11) . ?
C19 H19A 0.9300 . ?
C20 C21 1.394(11) . ?
C20 H20A 0.9300 . ?
C21 C22 1.379(8) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C28 1.390(7) . ?
C23 C24 1.403(6) . ?
C24 C25 1.389(7) . ?
C24 H24A 0.9300 . ?
C25 C26 1.362(8) . ?
C25 H25A 0.9300 . ?
C26 C27 1.399(8) . ?
C26 H26A 0.9300 . ?
C27 C28 1.385(8) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.377(8) . ?
C30 C35 1.398(7) . ?
C31 C32 1.394(7) . ?
C31 H31A 0.9300 . ?
C32 C33 1.359(9) . ?
C32 H32A 0.9300 . ?
C33 C34 1.374(11) . ?
C33 H33A 0.9300 . ?
C34 C35 1.388(9) . ?
C34 H34A 0.9300 . ?
C35 H35A 0.9300 . ?
C36 C37 1.383(7) . ?
C36 C41 1.390(7) . ?
C37 C38 1.391(7) . ?
C37 H37A 0.9300 . ?
C38 C39 1.366(8) . ?
C38 H38A 0.9300 . ?
C39 C40 1.376(9) . ?
C39 H39A 0.9300 . ?
C40 C41 1.392(7) . ?
C40 H40A 0.9300 . ?
C41 H41A 0.9300 . ?
C42 C43 1.538(5) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.504(7) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.492(9) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.456(11) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.47(2) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C50A C51A 1.50(5) . ?
C50A H50C 0.9700 . ?
C50A H50D 0.9700 . ?
C51A H51C 0.9700 . ?
C51A H51D 0.9700 . ?
C52 C53 1.471(10) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.495(7) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
S1 O8 1.422(4) . ?
S1 C56 1.831(5) . ?
C56 F3 1.317(6) . ?
C56 F1 1.321(7) . ?
C56 F2 1.333(6) . ?
S2 O10 1.429(4) . ?
S2 O11 1.438(4) . ?
S2 C57 1.812(7) . ?
C57 F5 1.322(8) . ?
C57 F6 1.323(8) . ?
C57 F4 1.332(8) . ?
C58 C59 1.465(10) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 C60 1.373(9) . ?
C59 C64 1.390(8) . ?
C60 C61 1.389(10) . ?
C60 H60A 0.9300 . ?
C61 C62 1.399(10) . ?
C61 H61A 0.9300 . ?
C62 C63 1.358(9) . ?
C62 H62A 0.9300 . ?
C63 C64 1.381(9) . ?
C63 H63A 0.9300 . ?
C64 H64A 0.9300 . ?
C65 C66 1.338(18) . ?
C65 C68 1.44(2) 5_566 ?
C65 H65A 0.9300 . ?
C66 C68 1.26(3) . ?
C66 C67 1.57(3) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 C65 1.44(2) 5_566 ?
C68 H68A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Mo1 P1 91.69(4) . . ?
Cl2 Mo1 Cl1 177.17(4) . . ?
P1 Mo1 Cl1 85.86(4) . . ?
Cl2 Mo1 P3 95.73(4) . . ?
P1 Mo1 P3 78.45(4) . . ?
Cl1 Mo1 P3 85.17(4) . . ?
Cl2 Mo1 P2 95.68(4) . . ?
P1 Mo1 P2 79.70(4) . . ?
Cl1 Mo1 P2 82.50(4) . . ?
P3 Mo1 P2 155.59(4) . . ?
Cl2 Mo1 P4 90.96(4) . . ?
P1 Mo1 P4 176.21(4) . . ?
Cl1 Mo1 P4 91.56(4) . . ?
P3 Mo1 P4 98.58(4) . . ?
P2 Mo1 P4 102.74(4) . . ?
C42 P1 C15 104.3(2) . . ?
C42 P1 C1 103.7(2) . . ?
C15 P1 C1 109.0(2) . . ?
C42 P1 Mo1 117.56(14) . . ?
C15 P1 Mo1 108.94(15) . . ?
C1 P1 Mo1 112.85(15) . . ?
C17 P2 C23 101.9(2) . . ?
C17 P2 C16 104.8(2) . . ?
C23 P2 C16 99.7(2) . . ?
C17 P2 Mo1 115.34(16) . . ?
C23 P2 Mo1 125.16(16) . . ?
C16 P2 Mo1 107.40(15) . . ?
C3 P3 C9 101.3(2) . . ?
C3 P3 C2 105.1(2) . . ?
C9 P3 C2 99.1(2) . . ?
C3 P3 Mo1 116.93(14) . . ?
C9 P3 Mo1 126.72(15) . . ?
C2 P3 Mo1 104.63(15) . . ?
C29 P4 C36 103.8(2) . . ?
C29 P4 C30 101.2(2) . . ?
C36 P4 C30 100.0(2) . . ?
C29 P4 Mo1 113.48(16) . . ?
C36 P4 Mo1 114.66(14) . . ?
C30 P4 Mo1 121.27(16) . . ?
O9 Ca1 O2 101.72(13) . . ?
O9 Ca1 O3 82.1(2) . . ?
O2 Ca1 O3 65.8(3) . . ?
O9 Ca1 O5 109.66(13) . . ?
O2 Ca1 O5 148.54(12) . . ?
O3 Ca1 O5 115.7(3) . . ?
O9 Ca1 O1 88.45(12) . . ?
O2 Ca1 O1 62.94(12) . . ?
O3 Ca1 O1 124.5(3) . . ?
O5 Ca1 O1 118.98(12) . . ?
O9 Ca1 O6 151.29(13) . . ?
O2 Ca1 O6 76.66(13) . . ?
O3 Ca1 O6 71.0(2) . . ?
O5 Ca1 O6 74.79(12) . . ?
O1 Ca1 O6 114.81(12) . . ?
O9 Ca1 O3A 73.1(4) . . ?
O2 Ca1 O3A 58.4(4) . . ?
O5 Ca1 O3A 129.1(4) . . ?
O1 Ca1 O3A 111.9(4) . . ?
O6 Ca1 O3A 82.3(4) . . ?
O9 Ca1 O4 77.8(2) . . ?
O2 Ca1 O4 129.5(2) . . ?
O3 Ca1 O4 64.1(3) . . ?
O5 Ca1 O4 58.18(19) . . ?
O1 Ca1 O4 162.9(2) . . ?
O6 Ca1 O4 81.4(2) . . ?
O9 Ca1 O7 154.40(12) . . ?
O2 Ca1 O7 78.96(11) . . ?
O3 Ca1 O7 120.1(2) . . ?
O5 Ca1 O7 73.78(11) . . ?
O1 Ca1 O7 68.86(10) . . ?
O6 Ca1 O7 54.19(11) . . ?
O3A Ca1 O7 125.5(4) . . ?
O4 Ca1 O7 121.8(2) . . ?
O9 Ca1 O4A 84.8(4) . . ?
O2 Ca1 O4A 116.2(5) . . ?
O5 Ca1 O4A 65.9(4) . . ?
O1 Ca1 O4A 172.8(4) . . ?
O6 Ca1 O4A 71.0(4) . . ?
O3A Ca1 O4A 63.8(5) . . ?
O7 Ca1 O4A 118.2(3) . . ?
O9 Ca1 N1 78.49(11) . . ?
O2 Ca1 N1 128.33(12) . . ?
O3 Ca1 N1 158.0(2) . . ?
O5 Ca1 N1 62.57(11) . . ?
O1 Ca1 N1 65.42(11) . . ?
O6 Ca1 N1 125.42(12) . . ?
O3A Ca1 N1 151.5(4) . . ?
O4 Ca1 N1 101.5(2) . . ?
O7 Ca1 N1 81.23(10) . . ?
O4A Ca1 N1 115.3(5) . . ?
C55 N1 C44 109.4(4) . . ?
C55 N1 C43 111.6(3) . . ?
C44 N1 C43 111.1(3) . . ?
C55 N1 Ca1 103.9(2) . . ?
C44 N1 Ca1 110.3(3) . . ?
C43 N1 Ca1 110.4(2) . . ?
C45 O1 C46 109.8(4) . . ?
C45 O1 Ca1 115.1(3) . . ?
C46 O1 Ca1 114.6(3) . . ?
C47 O2 C48 111.2(5) . . ?
C47 O2 Ca1 121.1(3) . . ?
C48 O2 Ca1 119.4(4) . . ?
C50 O3 C49 117.1(11) . . ?
C50 O3 Ca1 119.6(9) . . ?
C49 O3 Ca1 113.0(5) . . ?
C51 O4 C52 112.4(7) . . ?
C51 O4 Ca1 111.8(6) . . ?
C52 O4 Ca1 111.5(5) . . ?
C49 O3A C50A 110.3(12) . . ?
C49 O3A Ca1 109.6(9) . . ?
C50A O3A Ca1 113.6(12) . . ?
C51A O4A C52 120(2) . . ?
C51A O4A Ca1 117(2) . . ?
C52 O4A Ca1 109.6(8) . . ?
C53 O5 C54 111.2(4) . . ?
C53 O5 Ca1 123.0(4) . . ?
C54 O5 Ca1 122.7(3) . . ?
S1 O6 Ca1 97.70(17) . . ?
S1 O7 Ca1 96.11(16) . . ?
S2 O9 Ca1 171.7(2) . . ?
C2 C1 P1 111.3(3) . . ?
C2 C1 H1A 109.4 . . ?
P1 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
P1 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
C1 C2 P3 113.7(3) . . ?
C1 C2 H2A 108.8 . . ?
P3 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
P3 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C8 C3 C4 118.2(4) . . ?
C8 C3 P3 118.2(3) . . ?
C4 C3 P3 123.4(4) . . ?
C5 C4 C3 120.6(5) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C6 C5 C4 120.3(5) . . ?
C6 C5 H5A 119.8 . . ?
C4 C5 H5A 119.8 . . ?
C7 C6 C5 119.7(5) . . ?
C7 C6 H6A 120.2 . . ?
C5 C6 H6A 120.2 . . ?
C6 C7 C8 120.3(5) . . ?
C6 C7 H7A 119.9 . . ?
C8 C7 H7A 119.9 . . ?
C7 C8 C3 120.8(5) . . ?
C7 C8 H8A 119.6 . . ?
C3 C8 H8A 119.6 . . ?
C14 C9 C10 118.2(5) . . ?
C14 C9 P3 118.7(4) . . ?
C10 C9 P3 123.1(4) . . ?
C11 C10 C9 120.2(5) . . ?
C11 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
C12 C11 C10 120.3(5) . . ?
C12 C11 H11A 119.8 . . ?
C10 C11 H11A 119.8 . . ?
C11 C12 C13 120.0(5) . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C14 C13 C12 119.9(5) . . ?
C14 C13 H13A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C13 C14 C9 121.3(5) . . ?
C13 C14 H14A 119.4 . . ?
C9 C14 H14A 119.4 . . ?
C16 C15 P1 106.5(3) . . ?
C16 C15 H15A 110.4 . . ?
P1 C15 H15A 110.4 . . ?
C16 C15 H15B 110.4 . . ?
P1 C15 H15B 110.4 . . ?
H15A C15 H15B 108.6 . . ?
C15 C16 P2 112.7(3) . . ?
C15 C16 H16A 109.0 . . ?
P2 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
P2 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C18 C17 C22 119.8(5) . . ?
C18 C17 P2 123.8(4) . . ?
C22 C17 P2 116.4(4) . . ?
C17 C18 C19 119.3(6) . . ?
C17 C18 H18A 120.4 . . ?
C19 C18 H18A 120.4 . . ?
C20 C19 C18 120.4(7) . . ?
C20 C19 H19A 119.8 . . ?
C18 C19 H19A 119.8 . . ?
C19 C20 C21 120.9(6) . . ?
C19 C20 H20A 119.5 . . ?
C21 C20 H20A 119.5 . . ?
C22 C21 C20 118.9(6) . . ?
C22 C21 H21A 120.5 . . ?
C20 C21 H21A 120.5 . . ?
C21 C22 C17 120.6(6) . . ?
C21 C22 H22A 119.7 . . ?
C17 C22 H22A 119.7 . . ?
C28 C23 C24 118.7(5) . . ?
C28 C23 P2 118.2(4) . . ?
C24 C23 P2 123.0(4) . . ?
C25 C24 C23 120.1(5) . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C26 C25 C24 120.6(5) . . ?
C26 C25 H25A 119.7 . . ?
C24 C25 H25A 119.7 . . ?
C25 C26 C27 120.2(5) . . ?
C25 C26 H26A 119.9 . . ?
C27 C26 H26A 119.9 . . ?
C28 C27 C26 119.6(5) . . ?
C28 C27 H27A 120.2 . . ?
C26 C27 H27A 120.2 . . ?
C27 C28 C23 120.8(5) . . ?
C27 C28 H28A 119.6 . . ?
C23 C28 H28A 119.6 . . ?
P4 C29 H29A 109.5 . . ?
P4 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
P4 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C35 118.6(5) . . ?
C31 C30 P4 120.1(4) . . ?
C35 C30 P4 121.3(4) . . ?
C30 C31 C32 120.7(5) . . ?
C30 C31 H31A 119.6 . . ?
C32 C31 H31A 119.6 . . ?
C33 C32 C31 120.1(6) . . ?
C33 C32 H32A 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C32 C33 C34 120.3(6) . . ?
C32 C33 H33A 119.9 . . ?
C34 C33 H33A 119.9 . . ?
C33 C34 C35 120.2(6) . . ?
C33 C34 H34A 119.9 . . ?
C35 C34 H34A 119.9 . . ?
C34 C35 C30 120.0(6) . . ?
C34 C35 H35A 120.0 . . ?
C30 C35 H35A 120.0 . . ?
C37 C36 C41 118.9(4) . . ?
C37 C36 P4 118.4(4) . . ?
C41 C36 P4 122.6(4) . . ?
C36 C37 C38 120.2(5) . . ?
C36 C37 H37A 119.9 . . ?
C38 C37 H37A 119.9 . . ?
C39 C38 C37 120.8(5) . . ?
C39 C38 H38A 119.6 . . ?
C37 C38 H38A 119.6 . . ?
C38 C39 C40 119.5(5) . . ?
C38 C39 H39A 120.3 . . ?
C40 C39 H39A 120.3 . . ?
C39 C40 C41 120.5(5) . . ?
C39 C40 H40A 119.7 . . ?
C41 C40 H40A 119.7 . . ?
C36 C41 C40 120.0(5) . . ?
C36 C41 H41A 120.0 . . ?
C40 C41 H41A 120.0 . . ?
C43 C42 P1 114.9(3) . . ?
C43 C42 H42A 108.5 . . ?
P1 C42 H42A 108.5 . . ?
C43 C42 H42B 108.5 . . ?
P1 C42 H42B 108.5 . . ?
H42A C42 H42B 107.5 . . ?
N1 C43 C42 115.4(3) . . ?
N1 C43 H43A 108.4 . . ?
C42 C43 H43A 108.4 . . ?
N1 C43 H43B 108.4 . . ?
C42 C43 H43B 108.4 . . ?
H43A C43 H43B 107.5 . . ?
N1 C44 C45 111.9(4) . . ?
N1 C44 H44A 109.2 . . ?
C45 C44 H44A 109.2 . . ?
N1 C44 H44B 109.2 . . ?
C45 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
O1 C45 C44 107.7(4) . . ?
O1 C45 H45A 110.2 . . ?
C44 C45 H45A 110.2 . . ?
O1 C45 H45B 110.2 . . ?
C44 C45 H45B 110.2 . . ?
H45A C45 H45B 108.5 . . ?
O1 C46 C47 107.1(5) . . ?
O1 C46 H46A 110.3 . . ?
C47 C46 H46A 110.3 . . ?
O1 C46 H46B 110.3 . . ?
C47 C46 H46B 110.3 . . ?
H46A C46 H46B 108.5 . . ?
O2 C47 C46 108.0(4) . . ?
O2 C47 H47A 110.1 . . ?
C46 C47 H47A 110.1 . . ?
O2 C47 H47B 110.1 . . ?
C46 C47 H47B 110.1 . . ?
H47A C47 H47B 108.4 . . ?
O2 C48 C49 109.0(5) . . ?
O2 C48 H48A 109.9 . . ?
C49 C48 H48A 109.9 . . ?
O2 C48 H48B 109.9 . . ?
C49 C48 H48B 109.9 . . ?
H48A C48 H48B 108.3 . . ?
O3A C49 C48 93.5(9) . . ?
C48 C49 O3 114.4(7) . . ?
C48 C49 H49A 108.7 . . ?
O3 C49 H49A 108.7 . . ?
C48 C49 H49B 108.7 . . ?
O3 C49 H49B 108.7 . . ?
H49A C49 H49B 107.6 . . ?
O3 C50 C51 107.1(15) . . ?
O3 C50 H50A 110.3 . . ?
C51 C50 H50A 110.3 . . ?
O3 C50 H50B 110.3 . . ?
C51 C50 H50B 110.3 . . ?
H50A C50 H50B 108.5 . . ?
O4 C51 C50 111.4(11) . . ?
O4 C51 H51A 109.3 . . ?
C50 C51 H51A 109.3 . . ?
O4 C51 H51B 109.3 . . ?
C50 C51 H51B 109.3 . . ?
H51A C51 H51B 108.0 . . ?
O3A C50A C51A 110(3) . . ?
O3A C50A H50C 109.6 . . ?
C51A C50A H50C 109.6 . . ?
O3A C50A H50D 109.6 . . ?
C51A C50A H50D 109.6 . . ?
H50C C50A H50D 108.1 . . ?
O4A C51A C50A 107(3) . . ?
O4A C51A H51C 110.3 . . ?
C50A C51A H51C 110.3 . . ?
O4A C51A H51D 110.3 . . ?
C50A C51A H51D 110.3 . . ?
H51C C51A H51D 108.5 . . ?
O4 C52 C53 100.2(6) . . ?
O4A C52 C53 121.7(8) . . ?
O4 C52 H52A 111.7 . . ?
C53 C52 H52A 111.7 . . ?
O4 C52 H52B 111.7 . . ?
C53 C52 H52B 111.7 . . ?
H52A C52 H52B 109.5 . . ?
O5 C53 C52 109.0(5) . . ?
O5 C53 H53A 109.9 . . ?
C52 C53 H53A 109.9 . . ?
O5 C53 H53B 109.9 . . ?
C52 C53 H53B 109.9 . . ?
H53A C53 H53B 108.3 . . ?
O5 C54 C55 108.6(4) . . ?
O5 C54 H54A 110.0 . . ?
C55 C54 H54A 110.0 . . ?
O5 C54 H54B 110.0 . . ?
C55 C54 H54B 110.0 . . ?
H54A C54 H54B 108.3 . . ?
N1 C55 C54 112.3(4) . . ?
N1 C55 H55A 109.1 . . ?
C54 C55 H55A 109.1 . . ?
N1 C55 H55B 109.1 . . ?
C54 C55 H55B 109.1 . . ?
H55A C55 H55B 107.9 . . ?
O8 S1 O6 117.0(3) . . ?
O8 S1 O7 117.0(2) . . ?
O6 S1 O7 109.9(2) . . ?
O8 S1 C56 102.3(3) . . ?
O6 S1 C56 104.6(2) . . ?
O7 S1 C56 104.0(2) . . ?
F3 C56 F1 107.9(5) . . ?
F3 C56 F2 107.9(4) . . ?
F1 C56 F2 107.2(4) . . ?
F3 C56 S1 111.2(4) . . ?
F1 C56 S1 111.8(4) . . ?
F2 C56 S1 110.7(4) . . ?
O10 S2 O11 116.5(3) . . ?
O10 S2 O9 114.5(2) . . ?
O11 S2 O9 114.4(2) . . ?
O10 S2 C57 104.5(3) . . ?
O11 S2 C57 103.2(3) . . ?
O9 S2 C57 101.0(3) . . ?
F5 C57 F6 107.2(5) . . ?
F5 C57 F4 107.0(6) . . ?
F6 C57 F4 108.2(6) . . ?
F5 C57 S2 111.6(5) . . ?
F6 C57 S2 111.0(5) . . ?
F4 C57 S2 111.5(4) . . ?
C59 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C59 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C64 117.7(7) . . ?
C60 C59 C58 120.2(6) . . ?
C64 C59 C58 122.1(6) . . ?
C59 C60 C61 121.0(6) . . ?
C59 C60 H60A 119.5 . . ?
C61 C60 H60A 119.5 . . ?
C60 C61 C62 120.7(6) . . ?
C60 C61 H61A 119.7 . . ?
C62 C61 H61A 119.7 . . ?
C63 C62 C61 118.0(7) . . ?
C63 C62 H62A 121.0 . . ?
C61 C62 H62A 121.0 . . ?
C62 C63 C64 121.4(6) . . ?
C62 C63 H63A 119.3 . . ?
C64 C63 H63A 119.3 . . ?
C63 C64 C59 121.2(6) . . ?
C63 C64 H64A 119.4 . . ?
C59 C64 H64A 119.4 . . ?
C66 C65 C68 126.5(16) . 5_566 ?
C66 C65 H65A 116.7 . . ?
C68 C65 H65A 116.7 5_566 . ?
C68 C66 C65 107.3(16) . . ?
C68 C66 C67 127.8(18) . . ?
C65 C66 C67 122.3(19) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 C65 124.6(15) . 5_566 ?
C66 C68 H68A 117.7 . . ?
C65 C68 H68A 117.7 5_566 . ?

_refine_diff_density_max         1.599
_refine_diff_density_min         -1.529
_refine_diff_density_rms         0.121

####################################################################### 
# 
# 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_lp39_sqd
_database_code_depnum_ccdc_archive 'CCDC 1909858'
loop_
_audit_author_name
_audit_author_address
'Navamoney Arulsamy'
;University of Wyoming
United States of America
;
_audit_update_record             
;
2019-05-23 deposited with the CCDC.	2019-05-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_lp39_sqd            
;
PROBLEM: Atom Cl2             has ADP max/min Ratio .....        4.4 prolat
RESPONSE: The structure suffers from extensive disorder of the cation and 
solvent molecule. Although the disorder is treated with suitable models, 
the stucture remains poorly refined. 
;
_vrf_PLAT234_lp39_sqd            
; 
PROBLEM: Large Hirshfeld Difference O3       --C16      .       0.27 Ang.  
RESPONSE: The structure suffers from extensive disorder of the cation and 
solvent molecule. Although the disorder is treated with suitable models, 
the stucture remains poorly refined.
;
_vrf_PLAT412_lp39_sqd            
;
PROBLEM: Short Intra XH3 .. XHn     H5A      ..H7A      .       1.73 Ang.  
                                                    x,y,z  =      1_555 Check 
RESPONSE: Another consequence of the disorder in the structure. The carbon atom
associated with H5A also appears to have some disorder. 
However, we are unable to find another set of sites for the atoms.
;
_vrf_PLAT990_lp39_sqd            
; 
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ...          ! Note 
RESPONSE: An older version refinment solftware may have been used in the
initial refinement. Pertinent details are still available.
;
#end Validation Reply Form

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H61 Cl3 Mo N O5 P3, Cl, 0.5(C4 H10 O)'
_chemical_formula_sum            'C32 H66 Cl4 Mo N O5.50 P3'
_chemical_formula_weight         883.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   24.6809(12)
_cell_length_b                   11.9759(6)
_cell_length_c                   16.5785(8)
_cell_angle_alpha                90
_cell_angle_beta                 117.310(1)
_cell_angle_gamma                90
_cell_volume                     4354.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8031
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      29.64

_exptl_crystal_description       rectangular_prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_F_000             1856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.216
_exptl_crystal_size_min          0.209
_exptl_absorpt_coefficient_mu    0.694
_shelx_estimated_absorpt_T_min   0.859
_shelx_estimated_absorpt_T_max   0.869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6550
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   'Bruker APEX2'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(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            64254
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.733
_diffrn_reflns_theta_max         32.563
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8219
_reflns_number_gt                6579
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
# SQUEEZE RESULTS (Version = 290617)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.000 189 56 ' '
2 0.592 0.000 0.458 11 0 ' '
3 0.408 0.000 0.542 10 0 ' '
4 1.000 0.500 0.000 189 56 ' '
5 0.092 0.500 0.458 11 0 ' '
6 0.908 0.500 0.542 10 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
Two diethylether solvent molecules present in the unit cell are highly 
disordered.The positional parameters for their atoms are not determiend and
molecules are treated as diffused contribution to the overall scattering
by SQUEEZE/PLATON.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+57.1764P] 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         8219
_refine_ls_number_parameters     278
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0900
_refine_ls_wR_factor_ref         0.1863
_refine_ls_wR_factor_gt          0.1790
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.112
_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 0.37954(2) 0.500000 0.24235(3) 0.02959(14) Uani 1 2 d S T P A .
Cl1 Cl 0.43194(7) 0.500000 0.40247(11) 0.0623(7) Uani 1 2 d S T P . .
Cl2 Cl 0.28101(7) 0.500000 0.24453(12) 0.0869(12) Uani 1 2 d S T P . .
Cl3 Cl 0.33335(6) 0.500000 0.07629(9) 0.0280(3) Uani 1 2 d S T P . .
P1 P 0.47691(5) 0.500000 0.23466(8) 0.0156(2) Uani 1 2 d S T P . .
P2 P 0.39988(6) 0.29136(12) 0.23534(7) 0.0388(3) Uani 1 1 d . . . . .
C1 C 0.48238(19) 0.3761(4) 0.1758(3) 0.0274(8) Uani 1 1 d . . . . .
H1A H 0.451852 0.379109 0.110981 0.033 Uiso 1 1 calc R U . . .
H1B H 0.523487 0.370768 0.179468 0.033 Uiso 1 1 calc R U . . .
C2 C 0.4704(3) 0.2750(4) 0.2221(4) 0.0429(12) Uani 1 1 d . . . . .
H2A H 0.505609 0.264384 0.282671 0.051 Uiso 1 1 calc R U . . .
H2B H 0.466610 0.207220 0.185667 0.051 Uiso 1 1 calc R U . . .
C3 C 0.4185(3) 0.2047(4) 0.3371(4) 0.0530(16) Uani 1 1 d . . . . .
C4 C 0.4659(4) 0.2347(8) 0.4122(5) 0.035(2) Uani 0.504(7) 1 d . . P A 1
H4A H 0.501482 0.241844 0.401181 0.053 Uiso 0.504(7) 1 calc R U P A 1
H4B H 0.457645 0.306596 0.432622 0.053 Uiso 0.504(7) 1 calc R U P A 1
H4C H 0.474030 0.178112 0.459112 0.053 Uiso 0.504(7) 1 calc R U P A 1
C4A C 0.4648(5) 0.0938(8) 0.3537(6) 0.040(2) Uani 0.496(7) 1 d . . P A 2
H4AA H 0.497796 0.114944 0.339398 0.061 Uiso 0.496(7) 1 calc R U P A 2
H4AB H 0.482187 0.070038 0.417277 0.061 Uiso 0.496(7) 1 calc R U P A 2
H4AC H 0.441346 0.032296 0.314173 0.061 Uiso 0.496(7) 1 calc R U P A 2
C5 C 0.3629(4) 0.1936(7) 0.3548(4) 0.079(3) Uani 1 1 d . . . . .
H5A H 0.327262 0.171121 0.298732 0.119 Uiso 1 1 calc R U . . .
H5B H 0.371151 0.137076 0.401804 0.119 Uiso 1 1 calc R U . . .
H5C H 0.354766 0.265560 0.375314 0.119 Uiso 1 1 calc R U . . .
C6 C 0.3542(4) 0.1846(7) 0.1473(5) 0.0224(15) Uani 0.504(7) 1 d . U P A 1
H6A H 0.366253 0.107951 0.173387 0.027 Uiso 0.504(7) 1 calc R U P A 1
C7 C 0.2880(4) 0.2082(11) 0.1283(6) 0.037(2) Uani 0.504(7) 1 d . . P A 1
H7A H 0.284906 0.202648 0.184981 0.056 Uiso 0.504(7) 1 calc R U P A 1
H7B H 0.276348 0.283599 0.103172 0.056 Uiso 0.504(7) 1 calc R U P A 1
H7C H 0.260682 0.153545 0.084570 0.056 Uiso 0.504(7) 1 calc R U P A 1
C8 C 0.3597(4) 0.1930(8) 0.0592(5) 0.0312(19) Uani 0.504(7) 1 d . . P A 1
H8A H 0.401921 0.177842 0.071994 0.047 Uiso 0.504(7) 1 calc R U P A 1
H8B H 0.332568 0.138278 0.015392 0.047 Uiso 0.504(7) 1 calc R U P A 1
H8C H 0.348234 0.268333 0.033993 0.047 Uiso 0.504(7) 1 calc R U P A 1
C6A C 0.3300(4) 0.2373(7) 0.1307(5) 0.0223(15) Uani 0.496(7) 1 d . U P A 2
H6AA H 0.333297 0.267303 0.076815 0.027 Uiso 0.496(7) 1 calc R U P A 2
C7A C 0.2669(4) 0.2703(10) 0.1178(6) 0.034(2) Uani 0.496(7) 1 d . . P A 2
H7AA H 0.264426 0.351750 0.120480 0.051 Uiso 0.496(7) 1 calc R U P A 2
H7AB H 0.235936 0.243638 0.058610 0.051 Uiso 0.496(7) 1 calc R U P A 2
H7AC H 0.259786 0.236670 0.165991 0.051 Uiso 0.496(7) 1 calc R U P A 2
C8A C 0.3349(5) 0.1101(8) 0.1267(6) 0.037(2) Uani 0.496(7) 1 d . . P A 2
H8AA H 0.375695 0.090172 0.135062 0.056 Uiso 0.496(7) 1 calc R U P A 2
H8AB H 0.328061 0.075925 0.174929 0.056 Uiso 0.496(7) 1 calc R U P A 2
H8AC H 0.304211 0.082893 0.067548 0.056 Uiso 0.496(7) 1 calc R U P A 2
C9 C 0.5430(2) 0.500000 0.3467(4) 0.0215(10) Uani 1 2 d S T P . .
H9 H 0.538(4) 0.549(8) 0.377(6) 0.026 Uiso 0.5 1 d . U P . .
C10 C 0.6054(2) 0.500000 0.3487(4) 0.0273(12) Uani 1 2 d S T P . .
H10 H 0.610(4) 0.443(8) 0.319(7) 0.033 Uiso 0.5 1 d . U P . .
N1 N 0.6563(2) 0.500000 0.4455(3) 0.0305(11) Uani 1 2 d S T P . .
H1 H 0.694(4) 0.500000 0.434(6) 0.05(3) Uiso 1 2 d S . P . .
C11 C 0.65858(18) 0.6028(5) 0.4987(3) 0.0388(12) Uani 1 1 d . . . . .
H11A H 0.618950 0.611508 0.499570 0.047 Uiso 1 1 calc R U . . .
H11B H 0.690374 0.592759 0.562225 0.047 Uiso 1 1 calc R U . . .
C12 C 0.6719(2) 0.7069(5) 0.4616(3) 0.0461(14) Uani 1 1 d . . . . .
H12A H 0.687730 0.764823 0.509472 0.055 Uiso 1 1 calc R U . . .
H12B H 0.703519 0.691516 0.442094 0.055 Uiso 1 1 calc R U . . .
O1 O 0.61817(17) 0.7466(4) 0.3865(3) 0.0508(10) Uani 1 1 d . . . . .
C13 C 0.6317(4) 0.8353(7) 0.3404(6) 0.089(3) Uani 1 1 d . . . . .
H13A H 0.659067 0.889418 0.386038 0.107 Uiso 1 1 calc R U . . .
H13B H 0.593324 0.874859 0.300886 0.107 Uiso 1 1 calc R U . . .
C14 C 0.6610(4) 0.7974(10) 0.2837(6) 0.115(4) Uani 1 1 d . . . . .
H14A H 0.671226 0.862587 0.256467 0.138 Uiso 1 1 calc R U . . .
H14B H 0.699079 0.756133 0.321560 0.138 Uiso 1 1 calc R U . . .
O2 O 0.6197(3) 0.7282(7) 0.2157(4) 0.109(3) Uani 1 1 d . . . . .
C15 C 0.6294(12) 0.708(2) 0.1415(19) 0.108(8) Uani 0.504(7) 1 d . U P A 1
H15A H 0.659662 0.760966 0.139411 0.129 Uiso 0.504(7) 1 calc R U P A 1
H15B H 0.591024 0.713712 0.084114 0.129 Uiso 0.504(7) 1 calc R U P A 1
C16 C 0.6536(11) 0.590(2) 0.1586(17) 0.089(9) Uani 0.504(7) 1 d . U P A 1
H16A H 0.684491 0.583874 0.223010 0.107 Uiso 0.504(7) 1 calc R U P A 1
H16B H 0.674520 0.576118 0.120951 0.107 Uiso 0.504(7) 1 calc R U P A 1
C15A C 0.6553(9) 0.662(3) 0.1717(14) 0.082(9) Uani 0.496(7) 1 d . U P A 2
H15C H 0.672041 0.715553 0.143118 0.098 Uiso 0.496(7) 1 calc R U P A 2
H15D H 0.689528 0.619997 0.218960 0.098 Uiso 0.496(7) 1 calc R U P A 2
C16A C 0.6125(7) 0.586(2) 0.1033(10) 0.095(8) Uani 0.496(7) 1 d . U P A 2
H16C H 0.572600 0.623468 0.069430 0.115 Uiso 0.496(7) 1 calc R U P A 2
H16D H 0.627990 0.566562 0.059528 0.115 Uiso 0.496(7) 1 calc R U P A 2
O3 O 0.6058(3) 0.500000 0.1385(5) 0.100(4) Uani 1 2 d S T P . .
Cl4 Cl 0.22942(7) 0.500000 0.57554(13) 0.0402(4) Uani 1 2 d S T P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 Cl1 2.3599(17) . ?
Mo1 Cl2 2.4486(16) . ?
Mo1 Cl3 2.4493(14) . ?
Mo1 P1 2.4644(12) . ?
Mo1 P2 2.5616(15) 6_565 ?
Mo1 P2 2.5617(15) . ?
P1 C1 1.815(4) . ?
P1 C1 1.815(4) 6_565 ?
P1 C9 1.825(5) . ?
P2 C3 1.851(5) . ?
P2 C2 1.861(6) . ?
P2 C6 1.879(7) . ?
P2 C6A 1.913(7) . ?
C1 C2 1.534(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.309(10) . ?
C3 C5 1.535(9) . ?
C3 C4A 1.690(12) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C8 1.530(11) . ?
C6 C7 1.541(12) . ?
C6 H6A 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C6A C7A 1.523(12) . ?
C6A C8A 1.531(13) . ?
C6A H6AA 1.0000 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9 C10 1.526(7) . ?
C9 H9 0.81(9) . ?
C9 H9 0.81(9) 6_565 ?
C10 N1 1.517(7) . ?
C10 H10 0.87(10) . ?
C10 H10 0.87(10) 6_565 ?
N1 C11 1.501(6) 6_565 ?
N1 C11 1.501(6) . ?
N1 H1 1.04(9) . ?
C11 C12 1.492(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O1 1.420(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
O1 C13 1.435(8) . ?
C13 C14 1.496(13) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 O2 1.394(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
O2 C15 1.38(2) . ?
O2 C15A 1.59(3) . ?
C15 C16 1.51(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 O3 1.520(19) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C15A C16A 1.46(4) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C16A O3 1.23(2) . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Mo1 Cl2 91.08(6) . . ?
Cl1 Mo1 Cl3 175.28(5) . . ?
Cl2 Mo1 Cl3 93.64(5) . . ?
Cl1 Mo1 P1 90.80(5) . . ?
Cl2 Mo1 P1 178.12(6) . . ?
Cl3 Mo1 P1 84.48(4) . . ?
Cl1 Mo1 P2 91.91(3) . 6_565 ?
Cl2 Mo1 P2 102.55(3) . 6_565 ?
Cl3 Mo1 P2 87.07(3) . 6_565 ?
P1 Mo1 P2 77.38(3) . 6_565 ?
Cl1 Mo1 P2 91.91(3) . . ?
Cl2 Mo1 P2 102.55(3) . . ?
Cl3 Mo1 P2 87.07(3) . . ?
P1 Mo1 P2 77.38(3) . . ?
P2 Mo1 P2 154.52(6) 6_565 . ?
C1 P1 C1 109.7(3) . 6_565 ?
C1 P1 C9 107.18(16) . . ?
C1 P1 C9 107.18(17) 6_565 . ?
C1 P1 Mo1 110.05(14) . . ?
C1 P1 Mo1 110.04(14) 6_565 . ?
C9 P1 Mo1 112.61(17) . . ?
C3 P2 C2 101.2(3) . . ?
C3 P2 C6 97.8(3) . . ?
C2 P2 C6 95.6(3) . . ?
C3 P2 C6A 112.3(3) . . ?
C2 P2 C6A 111.1(3) . . ?
C3 P2 Mo1 118.53(17) . . ?
C2 P2 Mo1 108.75(15) . . ?
C6 P2 Mo1 129.7(3) . . ?
C6A P2 Mo1 104.9(3) . . ?
C2 C1 P1 107.3(3) . . ?
C2 C1 H1A 110.3 . . ?
P1 C1 H1A 110.3 . . ?
C2 C1 H1B 110.3 . . ?
P1 C1 H1B 110.3 . . ?
H1A C1 H1B 108.5 . . ?
C1 C2 P2 112.4(3) . . ?
C1 C2 H2A 109.1 . . ?
P2 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
P2 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C4 C3 C5 109.2(6) . . ?
C5 C3 C4A 119.9(6) . . ?
C4 C3 P2 116.9(5) . . ?
C5 C3 P2 110.7(5) . . ?
C4A C3 P2 117.1(5) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C4A H4AA 109.5 . . ?
C3 C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
C3 C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C8 C6 C7 110.1(7) . . ?
C8 C6 P2 114.3(5) . . ?
C7 C6 P2 103.6(6) . . ?
C8 C6 H6A 109.5 . . ?
C7 C6 H6A 109.5 . . ?
P2 C6 H6A 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7A C6A C8A 110.4(8) . . ?
C7A C6A P2 118.5(6) . . ?
C8A C6A P2 108.6(6) . . ?
C7A C6A H6AA 106.2 . . ?
C8A C6A H6AA 106.2 . . ?
P2 C6A H6AA 106.2 . . ?
C6A C7A H7AA 109.5 . . ?
C6A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
C6A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C6A C8A H8AA 109.5 . . ?
C6A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C6A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C10 C9 P1 116.4(4) . . ?
C10 C9 H9 114(7) . . ?
P1 C9 H9 108(7) . . ?
C10 C9 H9 114(6) . 6_565 ?
P1 C9 H9 108(7) . 6_565 ?
H9 C9 H9 93(10) . 6_565 ?
N1 C10 C9 111.2(4) . . ?
N1 C10 H10 110(7) . . ?
C9 C10 H10 112(7) . . ?
N1 C10 H10 110(7) . 6_565 ?
C9 C10 H10 112(7) . 6_565 ?
H10 C10 H10 103(10) . 6_565 ?
C11 N1 C11 110.2(5) 6_565 . ?
C11 N1 C10 114.3(3) 6_565 . ?
C11 N1 C10 114.3(3) . . ?
C11 N1 H1 108(2) 6_565 . ?
C11 N1 H1 108(2) . . ?
C10 N1 H1 101(5) . . ?
C12 C11 N1 113.5(4) . . ?
C12 C11 H11A 108.9 . . ?
N1 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
N1 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
O1 C12 C11 110.4(4) . . ?
O1 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
O1 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C12 O1 C13 111.3(5) . . ?
O1 C13 C14 114.1(8) . . ?
O1 C13 H13A 108.7 . . ?
C14 C13 H13A 108.7 . . ?
O1 C13 H13B 108.7 . . ?
C14 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
O2 C14 C13 107.6(6) . . ?
O2 C14 H14A 110.2 . . ?
C13 C14 H14A 110.2 . . ?
O2 C14 H14B 110.2 . . ?
C13 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
C15 O2 C14 117.5(12) . . ?
C14 O2 C15A 108.2(11) . . ?
O2 C15 C16 102.2(18) . . ?
O2 C15 H15A 111.3 . . ?
C16 C15 H15A 111.3 . . ?
O2 C15 H15B 111.3 . . ?
C16 C15 H15B 111.3 . . ?
H15A C15 H15B 109.2 . . ?
C15 C16 O3 115.1(18) . . ?
C15 C16 H16A 108.5 . . ?
O3 C16 H16A 108.5 . . ?
C15 C16 H16B 108.5 . . ?
O3 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
C16A C15A O2 108.3(12) . . ?
C16A C15A H15C 110.0 . . ?
O2 C15A H15C 110.0 . . ?
C16A C15A H15D 110.0 . . ?
O2 C15A H15D 110.0 . . ?
H15C C15A H15D 108.4 . . ?
O3 C16A C15A 111.2(14) . . ?
O3 C16A H16C 109.4 . . ?
C15A C16A H16C 109.4 . . ?
O3 C16A H16D 109.4 . . ?
C15A C16A H16D 109.4 . . ?
H16C C16A H16D 108.0 . . ?
C16A O3 C16A 113.4(18) . 6_565 ?
C16 O3 C16 91(2) 6_565 . ?

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
P1 C1 C2 P2 50.0(4) . . . . ?
P1 C9 C10 N1 180.000(1) . . . . ?

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
C1 H1B O2 0.99 2.47 3.379(6) 152.8 6_565
C2 H2A O1 0.99 2.51 3.418(7) 152.0 6_565
C4 H4B Cl1 0.98 2.39 3.271(10) 148.8 .
C8 H8C Cl3 0.98 2.93 3.767(9) 144.5 .
C6A H6AA Cl3 1.00 2.79 3.285(9) 111.3 .
C7A H7AA Cl2 0.98 2.60 3.382(12) 136.4 .
C7A H7AA Cl3 0.98 2.78 3.430(10) 124.4 .
C10 H10 O1 0.87(10) 2.50(10) 3.005(4) 118(8) 6_565
N1 H1 Cl4 1.04(9) 1.96(9) 2.997(5) 175(7) 5_666
C11 H11A Cl1 0.99 2.81 3.542(5) 131.7 5_666
C12 H12B Cl4 0.99 2.92 3.719(6) 138.3 5_666
C16A H16D Cl3 0.99 2.93 3.919(12) 176.3 5_665

_refine_diff_density_max         3.172
_refine_diff_density_min         -2.849
_refine_diff_density_rms         0.137


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Hygroscopic,Oxygen-sensitive
