# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# 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_Wbdt
_database_code_depnum_ccdc_archive 'CCDC 1538375'
_audit_update_record             
;
2017-03-16 deposited with the CCDC.
2017-07-31 downloaded from the CCDC.
;
_audit_creation_date             2016-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.12.26 svn.r3119 for OlexSys, GUI svn.r4975)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C36 H30 N P2), C14 H4 N4 S6 W'
_chemical_formula_sum            'C86 H64 N6 P4 S6 W'
_chemical_formula_weight         1681.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        P2/n
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   17.662(3)
_cell_length_b                   10.529(2)
_cell_length_c                   22.676(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.361(4)
_cell_angle_gamma                90
_cell_volume                     3978.4(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10289
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.74
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.845
_shelx_estimated_absorpt_T_min   0.722
_exptl_absorpt_coefficient_mu    1.738
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1264 before and 0.0559 after correction.
The Ratio of minimum to maximum transmission is 0.6235.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38779
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.902
_diffrn_reflns_theta_min         1.276
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source_type              'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6569
_reflns_number_total             7705
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2014.7-1 (Bruker-Axs,2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         1.034
_refine_diff_density_min         -2.299
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         7705
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0334P)²+5.1537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0842
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(S3) = Uanis(C5) = Uanis(C6) = Uanis(C7)
3.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27),
  C28(H28), C29(H29), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35),
 C36(H36), C37(H37), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C6(H6),
 C7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C8 C 0.2572(2) 0.2074(4) 0.59329(19) 0.0477(10) Uani 1 1 d . . . . .
C9 C 0.1886(3) 0.2620(4) 0.5525(2) 0.0632(13) Uani 1 1 d . . . . .
H9 H 0.1661 0.2298 0.5123 0.076 Uiso 1 1 calc R . . . .
C10 C 0.1535(4) 0.3641(5) 0.5713(3) 0.0900(19) Uani 1 1 d . . . . .
H10 H 0.1061 0.3982 0.5443 0.108 Uiso 1 1 calc R . . . .
C11 C 0.1878(4) 0.4155(6) 0.6292(3) 0.101(2) Uani 1 1 d . . . . .
H11 H 0.1634 0.4839 0.6417 0.122 Uiso 1 1 calc R . . . .
C12 C 0.2572(4) 0.3671(6) 0.6685(3) 0.096(2) Uani 1 1 d . . . . .
H12 H 0.2818 0.4053 0.7071 0.116 Uiso 1 1 calc R . . . .
C13 C 0.2920(3) 0.2615(5) 0.6518(2) 0.0716(14) Uani 1 1 d . . . . .
H13 H 0.3386 0.2268 0.6797 0.086 Uiso 1 1 calc R . . . .
C14 C 0.3820(2) 0.1445(4) 0.54343(18) 0.0441(9) Uani 1 1 d . . . . .
C15 C 0.3835(3) 0.1270(5) 0.4843(2) 0.0684(14) Uani 1 1 d . . . . .
H15 H 0.3439 0.0785 0.4559 0.082 Uiso 1 1 calc R . . . .
C16 C 0.4436(3) 0.1811(7) 0.4666(3) 0.091(2) Uani 1 1 d . . . . .
H16 H 0.4444 0.1686 0.4262 0.109 Uiso 1 1 calc R . . . .
C17 C 0.5012(3) 0.2518(6) 0.5071(3) 0.0846(18) Uani 1 1 d . . . . .
H17 H 0.5419 0.2868 0.4947 0.101 Uiso 1 1 calc R . . . .
C18 C 0.5003(3) 0.2722(5) 0.5655(3) 0.0703(14) Uani 1 1 d . . . . .
H18 H 0.5399 0.3220 0.5930 0.084 Uiso 1 1 calc R . . . .
C19 C 0.4405(3) 0.2195(4) 0.5846(2) 0.0579(11) Uani 1 1 d . . . . .
H19 H 0.4395 0.2342 0.6248 0.069 Uiso 1 1 calc R . . . .
C20 C 0.3497(2) -0.0256(4) 0.63216(18) 0.0463(9) Uani 1 1 d . . . . .
C21 C 0.4193(3) -0.0884(4) 0.6353(2) 0.0563(11) Uani 1 1 d . . . . .
H21 H 0.4452 -0.0696 0.6067 0.068 Uiso 1 1 calc R . . . .
C22 C 0.4506(3) -0.1786(5) 0.6804(3) 0.0741(15) Uani 1 1 d . . . . .
H22 H 0.4975 -0.2208 0.6822 0.089 Uiso 1 1 calc R . . . .
C23 C 0.4138(4) -0.2069(6) 0.7225(3) 0.0827(17) Uani 1 1 d . . . . .
H23 H 0.4351 -0.2687 0.7528 0.099 Uiso 1 1 calc R . . . .
C24 C 0.3458(3) -0.1448(6) 0.7204(3) 0.0874(18) Uani 1 1 d . . . . .
H24 H 0.3211 -0.1633 0.7497 0.105 Uiso 1 1 calc R . . . .
C25 C 0.3129(3) -0.0542(5) 0.6750(2) 0.0726(15) Uani 1 1 d . . . . .
H25 H 0.2658 -0.0128 0.6736 0.087 Uiso 1 1 calc R . . . .
C26 C 0.1319(2) -0.1000(3) 0.40935(17) 0.0398(9) Uani 1 1 d . . . . .
C27 C 0.1434(2) 0.0005(4) 0.37464(19) 0.0492(10) Uani 1 1 d . . . . .
H27 H 0.1820 0.0616 0.3930 0.059 Uiso 1 1 calc R . . . .
C28 C 0.0974(3) 0.0104(5) 0.3123(2) 0.0627(12) Uani 1 1 d . . . . .
H28 H 0.1049 0.0783 0.2886 0.075 Uiso 1 1 calc R . . . .
C29 C 0.0410(3) -0.0796(5) 0.2856(2) 0.0717(14) Uani 1 1 d . . . . .
H29 H 0.0106 -0.0732 0.2435 0.086 Uiso 1 1 calc R . . . .
C30 C 0.0288(3) -0.1784(5) 0.3198(2) 0.0717(15) Uani 1 1 d . . . . .
H30 H -0.0101 -0.2389 0.3010 0.086 Uiso 1 1 calc R . . . .
C31 C 0.0731(3) -0.1896(4) 0.3816(2) 0.0597(12) Uani 1 1 d . . . . .
H31 H 0.0641 -0.2569 0.4050 0.072 Uiso 1 1 calc R . . . .
C32 C 0.1282(2) -0.1535(4) 0.53337(18) 0.0426(9) Uani 1 1 d . . . . .
C33 C 0.1003(3) -0.2762(4) 0.5354(2) 0.0578(11) Uani 1 1 d . . . . .
H33 H 0.1183 -0.3420 0.5161 0.069 Uiso 1 1 calc R . . . .
C34 C 0.0465(3) -0.3013(5) 0.5658(3) 0.0719(14) Uani 1 1 d . . . . .
H34 H 0.0277 -0.3835 0.5667 0.086 Uiso 1 1 calc R . . . .
C35 C 0.0205(3) -0.2047(5) 0.5948(2) 0.0691(14) Uani 1 1 d . . . . .
H35 H -0.0157 -0.2216 0.6157 0.083 Uiso 1 1 calc R . . . .
C36 C 0.0476(3) -0.0832(5) 0.5931(2) 0.0679(13) Uani 1 1 d . . . . .
H36 H 0.0297 -0.0179 0.6128 0.081 Uiso 1 1 calc R . . . .
C37 C 0.1013(2) -0.0577(4) 0.5623(2) 0.0551(11) Uani 1 1 d . . . . .
H37 H 0.1194 0.0249 0.5611 0.066 Uiso 1 1 calc R . . . .
C38 C 0.2531(2) -0.2576(3) 0.49363(19) 0.0414(9) Uani 1 1 d . . . . .
C39 C 0.2643(2) -0.3056(4) 0.4403(2) 0.0507(10) Uani 1 1 d . . . . .
H39 H 0.2426 -0.2633 0.4024 0.061 Uiso 1 1 calc R . . . .
C40 C 0.3074(3) -0.4157(5) 0.4431(3) 0.0642(13) Uani 1 1 d . . . . .
H40 H 0.3142 -0.4481 0.4070 0.077 Uiso 1 1 calc R . . . .
C41 C 0.3400(3) -0.4775(5) 0.4987(3) 0.0737(15) Uani 1 1 d . . . . .
H41 H 0.3685 -0.5524 0.5002 0.088 Uiso 1 1 calc R . . . .
C42 C 0.3311(3) -0.4305(5) 0.5520(3) 0.0731(15) Uani 1 1 d . . . . .
H42 H 0.3541 -0.4725 0.5898 0.088 Uiso 1 1 calc R . . . .
C43 C 0.2880(3) -0.3204(4) 0.5498(2) 0.0560(11) Uani 1 1 d . . . . .
H43 H 0.2824 -0.2880 0.5863 0.067 Uiso 1 1 calc R . . . .
N3 N 0.24066(19) 0.0101(3) 0.50983(15) 0.0451(8) Uani 1 1 d . . . . .
P1 P 0.30337(6) 0.07778(10) 0.56701(5) 0.0391(2) Uani 1 1 d . . . . .
P2 P 0.19339(6) -0.11792(9) 0.48945(5) 0.0371(2) Uani 1 1 d . . . . .
C1 C 0.0957(2) 0.4444(4) 0.2559(2) 0.0468(10) Uani 1 1 d . . . . .
C2 C 0.0235(3) 0.5177(4) 0.2345(2) 0.0636(13) Uani 1 1 d . . . . .
C3 C 0.3680(2) 0.4163(4) 0.1833(2) 0.0459(10) Uani 1 1 d . . . . .
C4 C 0.3972(3) 0.4601(4) 0.1354(2) 0.0563(11) Uani 1 1 d . . . . .
C5 C 0.2798(3) -0.0459(4) 0.27859(18) 0.0487(2) Uani 1 1 d . . . . .
C6 C 0.3103(3) -0.1601(4) 0.30775(19) 0.0487(2) Uani 1 1 d . . . . .
H6 H 0.3505 -0.1610 0.3466 0.058 Uiso 1 1 calc R . . . .
C7 C 0.2793(3) -0.2728(4) 0.27747(18) 0.0487(2) Uani 1 1 d . . . . .
H7 H 0.3000 -0.3497 0.2960 0.058 Uiso 1 1 calc R . . . .
N1 N 0.4191(3) 0.4941(4) 0.0963(2) 0.0800(14) Uani 1 1 d . . . . .
N2 N -0.0342(3) 0.5738(5) 0.2172(3) 0.0963(16) Uani 1 1 d . . . . .
S1 S 0.13249(6) 0.38831(9) 0.19918(5) 0.0456(2) Uani 1 1 d . . . . .
S2 S 0.28287(6) 0.32124(10) 0.15939(5) 0.0463(2) Uani 1 1 d . . . . .
S3 S 0.31628(7) 0.09881(9) 0.31449(5) 0.0487(2) Uani 1 1 d . . . . .
W1 W 0.2500 0.26789(2) 0.2500 0.03472(7) 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
C8 C9 1.383(6) . ?
C8 C13 1.386(6) . ?
C8 P1 1.790(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.377(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.362(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.354(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.362(6) . ?
C14 C19 1.386(6) . ?
C14 P1 1.790(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.377(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.347(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.347(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.384(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.377(6) . ?
C20 C25 1.370(6) . ?
C20 P1 1.799(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.371(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.354(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.354(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.381(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.373(5) . ?
C26 C31 1.389(5) . ?
C26 P2 1.791(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.380(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.362(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.357(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.365(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.389(6) . ?
C32 C37 1.371(6) . ?
C32 P2 1.794(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.372(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.370(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.371(7) . ?
C36 H36 0.9300 . ?
C36 C37 1.379(6) . ?
C37 H37 0.9300 . ?
C38 C39 1.385(6) . ?
C38 C43 1.386(6) . ?
C38 P2 1.794(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.376(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.365(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.362(7) . ?
C42 H42 0.9300 . ?
C42 C43 1.378(6) . ?
C43 H43 0.9300 . ?
N3 P1 1.569(3) . ?
N3 P2 1.573(3) . ?
C1 C2 1.432(6) . ?
C1 C3 1.347(6) 2 ?
C1 S1 1.726(4) . ?
C2 N2 1.129(6) . ?
C3 C1 1.347(6) 2 ?
C3 C4 1.425(6) . ?
C3 S2 1.736(4) . ?
C4 N1 1.137(5) . ?
C5 C5 1.372(8) 2 ?
C5 C6 1.392(5) . ?
C5 S3 1.747(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.389(5) . ?
C7 C7 1.331(8) 2 ?
C7 H7 0.9300 . ?
S1 W1 2.3786(10) . ?
S2 W1 2.3801(11) . ?
S3 W1 2.3543(10) . ?
W1 S1 2.3786(10) 2 ?
W1 S2 2.3800(11) 2 ?
W1 S3 2.3543(10) 2 ?

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
C9 C8 C13 118.8(4) . . ?
C9 C8 P1 119.3(3) . . ?
C13 C8 P1 121.7(3) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.1(5) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.5(5) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(5) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.7(6) . . ?
C13 C12 H12 119.7 . . ?
C8 C13 H13 120.1 . . ?
C12 C13 C8 119.7(5) . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C19 119.2(4) . . ?
C15 C14 P1 120.7(3) . . ?
C19 C14 P1 120.0(3) . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 119.9(4) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(5) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(5) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.3(5) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 H19 120.3 . . ?
C18 C19 C14 119.5(4) . . ?
C18 C19 H19 120.3 . . ?
C21 C20 P1 119.2(3) . . ?
C25 C20 C21 118.9(4) . . ?
C25 C20 P1 121.5(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(5) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(5) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.7(5) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(5) . . ?
C25 C24 H24 119.7 . . ?
C20 C25 C24 119.9(5) . . ?
C20 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C27 C26 C31 119.6(4) . . ?
C27 C26 P2 120.5(3) . . ?
C31 C26 P2 119.9(3) . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.7(4) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.9(5) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.7(5) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.5(5) . . ?
C31 C30 H30 119.8 . . ?
C26 C31 H31 120.2 . . ?
C30 C31 C26 119.6(5) . . ?
C30 C31 H31 120.2 . . ?
C33 C32 P2 120.9(3) . . ?
C37 C32 C33 119.0(4) . . ?
C37 C32 P2 120.0(3) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(4) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.8(5) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.3(4) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0(5) . . ?
C37 C36 H36 120.0 . . ?
C32 C37 C36 120.4(4) . . ?
C32 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C39 C38 C43 118.7(4) . . ?
C39 C38 P2 120.3(3) . . ?
C43 C38 P2 121.0(3) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.3(4) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.1(5) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.6(5) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.8(5) . . ?
C43 C42 H42 120.1 . . ?
C38 C43 H43 119.8 . . ?
C42 C43 C38 120.5(5) . . ?
C42 C43 H43 119.8 . . ?
P1 N3 P2 142.4(2) . . ?
C8 P1 C20 108.8(2) . . ?
C14 P1 C8 106.51(19) . . ?
C14 P1 C20 107.23(18) . . ?
N3 P1 C8 110.28(19) . . ?
N3 P1 C14 109.66(18) . . ?
N3 P1 C20 114.09(19) . . ?
C26 P2 C32 107.45(18) . . ?
C26 P2 C38 106.78(18) . . ?
C32 P2 C38 105.89(18) . . ?
N3 P2 C26 106.99(17) . . ?
N3 P2 C32 113.06(18) . . ?
N3 P2 C38 116.22(18) . . ?
C2 C1 S1 116.4(4) . . ?
C3 C1 C2 122.3(4) 2 . ?
C3 C1 S1 121.2(3) 2 . ?
N2 C2 C1 178.9(6) . . ?
C1 C3 C4 122.6(4) 2 . ?
C1 C3 S2 121.0(3) 2 . ?
C4 C3 S2 116.4(3) . . ?
N1 C4 C3 178.5(6) . . ?
C5 C5 C6 120.2(2) 2 . ?
C5 C5 S3 119.28(13) 2 . ?
C6 C5 S3 120.5(3) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 C5 118.4(4) . . ?
C7 C6 H6 120.8 . . ?
C6 C7 H7 119.3 . . ?
C7 C7 C6 121.3(2) 2 . ?
C7 C7 H7 119.3 2 . ?
C1 S1 W1 107.74(15) . . ?
C3 S2 W1 107.48(15) . . ?
C5 S3 W1 109.84(14) . . ?
S1 W1 S1 115.57(5) 2 . ?
S1 W1 S2 83.07(4) 2 2 ?
S1 W1 S2 83.07(4) . . ?
S1 W1 S2 82.48(4) . 2 ?
S1 W1 S2 82.47(4) 2 . ?
S2 W1 S2 152.70(5) 2 . ?
S3 W1 S1 151.44(4) . . ?
S3 W1 S1 85.86(4) . 2 ?
S3 W1 S1 151.44(4) 2 2 ?
S3 W1 S1 85.86(4) 2 . ?
S3 W1 S2 120.08(4) . . ?
S3 W1 S2 81.70(4) . 2 ?
S3 W1 S2 81.70(4) 2 . ?
S3 W1 S2 120.08(4) 2 2 ?
S3 W1 S3 81.75(5) . 2 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 C9 C10 C11 2.7(9) . . . . ?
C9 C8 C13 C12 0.8(8) . . . . ?
C9 C8 P1 C14 96.4(4) . . . . ?
C9 C8 P1 C20 -148.3(4) . . . . ?
C9 C8 P1 N3 -22.5(4) . . . . ?
C9 C10 C11 C12 0.6(11) . . . . ?
C10 C11 C12 C13 -3.3(11) . . . . ?
C11 C12 C13 C8 2.5(10) . . . . ?
C13 C8 C9 C10 -3.4(8) . . . . ?
C13 C8 P1 C14 -78.2(4) . . . . ?
C13 C8 P1 C20 37.0(5) . . . . ?
C13 C8 P1 N3 162.8(4) . . . . ?
C14 C15 C16 C17 -0.2(10) . . . . ?
C15 C14 C19 C18 -1.7(7) . . . . ?
C15 C14 P1 C8 -122.7(4) . . . . ?
C15 C14 P1 C20 121.0(4) . . . . ?
C15 C14 P1 N3 -3.4(4) . . . . ?
C15 C16 C17 C18 -0.9(10) . . . . ?
C16 C17 C18 C19 0.7(9) . . . . ?
C17 C18 C19 C14 0.6(8) . . . . ?
C19 C14 C15 C16 1.5(8) . . . . ?
C19 C14 P1 C8 54.6(4) . . . . ?
C19 C14 P1 C20 -61.7(4) . . . . ?
C19 C14 P1 N3 173.9(3) . . . . ?
C20 C21 C22 C23 -0.2(8) . . . . ?
C21 C20 C25 C24 0.0(8) . . . . ?
C21 C20 P1 C8 -146.5(4) . . . . ?
C21 C20 P1 C14 -31.7(4) . . . . ?
C21 C20 P1 N3 89.9(4) . . . . ?
C21 C22 C23 C24 -0.6(9) . . . . ?
C22 C23 C24 C25 1.0(10) . . . . ?
C23 C24 C25 C20 -0.8(10) . . . . ?
C25 C20 C21 C22 0.5(7) . . . . ?
C25 C20 P1 C8 40.8(5) . . . . ?
C25 C20 P1 C14 155.6(4) . . . . ?
C25 C20 P1 N3 -82.8(5) . . . . ?
C26 C27 C28 C29 -0.1(7) . . . . ?
C27 C26 C31 C30 1.4(7) . . . . ?
C27 C26 P2 C32 134.0(3) . . . . ?
C27 C26 P2 C38 -112.8(3) . . . . ?
C27 C26 P2 N3 12.3(4) . . . . ?
C27 C28 C29 C30 0.8(8) . . . . ?
C28 C29 C30 C31 -0.3(8) . . . . ?
C29 C30 C31 C26 -0.8(8) . . . . ?
C31 C26 C27 C28 -1.0(6) . . . . ?
C31 C26 P2 C32 -47.4(4) . . . . ?
C31 C26 P2 C38 65.9(4) . . . . ?
C31 C26 P2 N3 -169.1(3) . . . . ?
C32 C33 C34 C35 -0.6(8) . . . . ?
C33 C32 C37 C36 0.2(7) . . . . ?
C33 C32 P2 C26 81.3(4) . . . . ?
C33 C32 P2 C38 -32.6(4) . . . . ?
C33 C32 P2 N3 -160.9(3) . . . . ?
C33 C34 C35 C36 0.5(8) . . . . ?
C34 C35 C36 C37 -0.1(8) . . . . ?
C35 C36 C37 C32 -0.3(8) . . . . ?
C37 C32 C33 C34 0.2(7) . . . . ?
C37 C32 P2 C26 -94.7(4) . . . . ?
C37 C32 P2 C38 151.5(3) . . . . ?
C37 C32 P2 N3 23.1(4) . . . . ?
C38 C39 C40 C41 -0.7(6) . . . . ?
C39 C38 C43 C42 -1.8(6) . . . . ?
C39 C38 P2 C26 19.5(4) . . . . ?
C39 C38 P2 C32 133.8(3) . . . . ?
C39 C38 P2 N3 -99.7(3) . . . . ?
C39 C40 C41 C42 -0.7(7) . . . . ?
C40 C41 C42 C43 0.8(8) . . . . ?
C41 C42 C43 C38 0.5(7) . . . . ?
C43 C38 C39 C40 1.9(6) . . . . ?
C43 C38 P2 C26 -159.7(3) . . . . ?
C43 C38 P2 C32 -45.4(4) . . . . ?
C43 C38 P2 N3 81.0(4) . . . . ?
P1 C8 C9 C10 -178.2(4) . . . . ?
P1 C8 C13 C12 175.5(5) . . . . ?
P1 C14 C15 C16 178.7(5) . . . . ?
P1 C14 C19 C18 -178.9(4) . . . . ?
P1 C20 C21 C22 -172.4(4) . . . . ?
P1 C20 C25 C24 172.8(5) . . . . ?
P1 N3 P2 C26 179.6(3) . . . . ?
P1 N3 P2 C32 61.5(4) . . . . ?
P1 N3 P2 C38 -61.2(4) . . . . ?
P2 C26 C27 C28 177.6(3) . . . . ?
P2 C26 C31 C30 -177.2(4) . . . . ?
P2 C32 C33 C34 -175.8(4) . . . . ?
P2 C32 C37 C36 176.3(4) . . . . ?
P2 C38 C39 C40 -177.3(3) . . . . ?
P2 C38 C43 C42 177.4(4) . . . . ?
P2 N3 P1 C8 -112.7(4) . . . . ?
P2 N3 P1 C14 130.3(4) . . . . ?
P2 N3 P1 C20 10.0(4) . . . . ?
C1 C3 S2 W1 1.7(4) 2 . . . ?
C2 C1 S1 W1 -178.8(3) . . . . ?
C3 C1 S1 W1 -1.0(4) 2 . . . ?
C4 C3 S2 W1 -179.3(3) . . . . ?
C5 C5 C6 C7 0.3(8) 2 . . . ?
C5 C5 S3 W1 -0.8(5) 2 . . . ?
C5 C6 C7 C7 -1.4(8) . . . 2 ?
C6 C5 S3 W1 179.6(3) . . . . ?
S3 C5 C6 C7 179.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_WCatecholate
_database_code_depnum_ccdc_archive 'CCDC 1538373'
_audit_update_record             
;
2017-03-16 deposited with the CCDC.
2017-07-31 downloaded from the CCDC.
;
_audit_creation_date             2016-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.12.26 svn.r3119 for OlexSys, GUI svn.r4975)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C24 H20 P), C14 H4 N4 O2 S4 W'
_chemical_formula_sum            'C62 H44 N4 O2 P2 S4 W'
_chemical_formula_weight         1251.04
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        C2/c
_space_group_name_Hall           '-C 2yc'
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                   30.794(3)
_cell_length_b                   12.8406(10)
_cell_length_c                   14.2129(11)
_cell_angle_alpha                90
_cell_angle_beta                 103.423(3)
_cell_angle_gamma                90
_cell_volume                     5466.4(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4283
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.78
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   0.797
_shelx_estimated_absorpt_T_min   0.600
_exptl_absorpt_coefficient_mu    2.373
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1019 before and 0.0582 after correction.
The Ratio of minimum to maximum transmission is 0.7427.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27524
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.829
_diffrn_reflns_theta_min         1.360
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source_type              'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4232
_reflns_number_total             5249
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2014.7-1 (Bruker-Axs,2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         5249
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0320
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0152P)²+8.2287P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0549
_refine_ls_wR_factor_ref         0.0607
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27),
  C28(H28), C29(H29), C30(H30), C31(H31), C6(H6), C7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C8 C 0.62929(13) 0.5139(3) 0.5573(3) 0.0433(10) Uani 1 1 d . . . . .
C9 C 0.65540(16) 0.5760(4) 0.5123(3) 0.0624(13) Uani 1 1 d . . . . .
H9 H 0.6805 0.5482 0.4958 0.075 Uiso 1 1 calc R . . . .
C10 C 0.64411(18) 0.6781(4) 0.4920(3) 0.0696(14) Uani 1 1 d . . . . .
H10 H 0.6620 0.7199 0.4630 0.084 Uiso 1 1 calc R . . . .
C11 C 0.60658(18) 0.7192(4) 0.5143(3) 0.0674(14) Uani 1 1 d . . . . .
H11 H 0.5992 0.7887 0.5008 0.081 Uiso 1 1 calc R . . . .
C12 C 0.57981(16) 0.6578(3) 0.5566(3) 0.0627(13) Uani 1 1 d . . . . .
H12 H 0.5540 0.6853 0.5704 0.075 Uiso 1 1 calc R . . . .
C13 C 0.59134(14) 0.5551(3) 0.5787(3) 0.0518(11) Uani 1 1 d . . . . .
H13 H 0.5735 0.5137 0.6080 0.062 Uiso 1 1 calc R . . . .
C14 C 0.60115(11) 0.3102(3) 0.6179(3) 0.0345(8) Uani 1 1 d . . . . .
C15 C 0.59560(13) 0.3085(3) 0.7124(3) 0.0444(10) Uani 1 1 d . . . . .
H15 H 0.6144 0.3476 0.7602 0.053 Uiso 1 1 calc R . . . .
C16 C 0.56225(14) 0.2490(3) 0.7351(3) 0.0486(10) Uani 1 1 d . . . . .
H16 H 0.5591 0.2464 0.7985 0.058 Uiso 1 1 calc R . . . .
C17 C 0.53370(13) 0.1935(3) 0.6642(3) 0.0440(10) Uani 1 1 d . . . . .
H17 H 0.5113 0.1532 0.6799 0.053 Uiso 1 1 calc R . . . .
C18 C 0.53800(13) 0.1971(3) 0.5710(3) 0.0449(10) Uani 1 1 d . . . . .
H18 H 0.5180 0.1607 0.5231 0.054 Uiso 1 1 calc R . . . .
C19 C 0.57169(12) 0.2541(3) 0.5473(3) 0.0433(10) Uani 1 1 d . . . . .
H19 H 0.5748 0.2552 0.4838 0.052 Uiso 1 1 calc R . . . .
C20 C 0.65937(13) 0.3220(3) 0.4847(3) 0.0462(10) Uani 1 1 d . . . . .
C21 C 0.63596(17) 0.3491(4) 0.3924(3) 0.0739(15) Uani 1 1 d . . . . .
H21 H 0.6153 0.4032 0.3836 0.089 Uiso 1 1 calc R . . . .
C22 C 0.6435(2) 0.2954(5) 0.3138(4) 0.0951(19) Uani 1 1 d . . . . .
H22 H 0.6275 0.3131 0.2519 0.114 Uiso 1 1 calc R . . . .
C23 C 0.6737(2) 0.2172(5) 0.3251(5) 0.0896(19) Uani 1 1 d . . . . .
H23 H 0.6788 0.1826 0.2713 0.108 Uiso 1 1 calc R . . . .
C24 C 0.69629(19) 0.1893(4) 0.4147(5) 0.0860(17) Uani 1 1 d . . . . .
H24 H 0.7166 0.1346 0.4225 0.103 Uiso 1 1 calc R . . . .
C25 C 0.68939(15) 0.2419(4) 0.4952(4) 0.0678(13) Uani 1 1 d . . . . .
H25 H 0.7053 0.2225 0.5566 0.081 Uiso 1 1 calc R . . . .
C26 C 0.69103(12) 0.3810(3) 0.6929(3) 0.0461(10) Uani 1 1 d . . . . .
C27 C 0.71269(15) 0.4711(4) 0.7289(4) 0.0687(14) Uani 1 1 d . . . . .
H27 H 0.7048 0.5339 0.6968 0.082 Uiso 1 1 calc R . . . .
C28 C 0.74600(17) 0.4687(5) 0.8123(4) 0.0888(18) Uani 1 1 d . . . . .
H28 H 0.7610 0.5297 0.8355 0.107 Uiso 1 1 calc R . . . .
C29 C 0.75716(16) 0.3784(5) 0.8607(4) 0.0825(16) Uani 1 1 d . . . . .
H29 H 0.7795 0.3780 0.9173 0.099 Uiso 1 1 calc R . . . .
C30 C 0.73593(15) 0.2879(5) 0.8273(3) 0.0729(15) Uani 1 1 d . . . . .
H30 H 0.7439 0.2261 0.8610 0.087 Uiso 1 1 calc R . . . .
C31 C 0.70238(14) 0.2884(4) 0.7427(3) 0.0573(12) Uani 1 1 d . . . . .
H31 H 0.6877 0.2270 0.7198 0.069 Uiso 1 1 calc R . . . .
P1 P 0.64539(3) 0.38174(8) 0.58766(7) 0.0406(2) Uani 1 1 d . . . . .
C1 C 0.59220(12) 0.0218(3) 0.2073(3) 0.0379(9) Uani 1 1 d . . . . .
C2 C 0.62502(14) -0.0128(3) 0.1573(3) 0.0482(10) Uani 1 1 d . . . . .
C3 C 0.59749(12) 0.0035(3) 0.3033(3) 0.0395(9) Uani 1 1 d . . . . .
C4 C 0.63683(14) -0.0483(3) 0.3570(3) 0.0460(10) Uani 1 1 d . . . . .
C5 C 0.50813(12) 0.3480(3) 0.2998(3) 0.0414(10) Uani 1 1 d . . . . .
C6 C 0.51566(14) 0.4405(3) 0.3503(3) 0.0537(11) Uani 1 1 d . . . . .
H6 H 0.5260 0.4408 0.4172 0.064 Uiso 1 1 calc R . . . .
C7 C 0.50755(16) 0.5323(3) 0.2992(3) 0.0626(13) Uani 1 1 d . . . . .
H7 H 0.5124 0.5953 0.3322 0.075 Uiso 1 1 calc R . . . .
N1 N 0.65067(13) -0.0405(3) 0.1173(3) 0.0748(12) Uani 1 1 d . . . . .
N2 N 0.66838(13) -0.0890(3) 0.3984(3) 0.0669(11) Uani 1 1 d . . . . .
O1 O 0.51438(9) 0.25213(19) 0.33904(17) 0.0454(7) Uani 1 1 d . . . . .
S1 S 0.54384(3) 0.07878(8) 0.14064(7) 0.0424(2) Uani 1 1 d . . . . .
S2 S 0.55619(3) 0.03739(8) 0.36301(7) 0.0429(2) Uani 1 1 d . . . . .
W1 W 0.5000 0.12731(2) 0.2500 0.03403(7) 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
C8 C9 1.389(5) . ?
C8 C13 1.380(5) . ?
C8 P1 1.792(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.371(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.373(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.376(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.382(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.393(5) . ?
C14 C19 1.387(5) . ?
C14 P1 1.776(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.377(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.373(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.362(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.374(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.386(6) . ?
C20 C25 1.368(6) . ?
C20 P1 1.792(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.378(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.352(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.350(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.386(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.374(6) . ?
C26 C31 1.386(6) . ?
C26 P1 1.799(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.376(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.352(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.363(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.392(6) . ?
C31 H31 0.9300 . ?
C1 C2 1.434(5) . ?
C1 C3 1.356(5) . ?
C1 S1 1.731(4) . ?
C2 N1 1.132(5) . ?
C3 C4 1.437(5) . ?
C3 S2 1.741(4) . ?
C4 N2 1.139(5) . ?
C5 C5 1.389(7) 2_655 ?
C5 C6 1.379(5) . ?
C5 O1 1.346(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.377(5) . ?
C7 C7 1.369(8) 2_655 ?
C7 H7 0.9300 . ?
O1 W1 2.026(2) . ?
S1 W1 2.3667(10) . ?
S2 W1 2.3699(9) . ?
W1 O1 2.026(2) 2_655 ?
W1 S1 2.3666(10) 2_655 ?
W1 S2 2.3698(9) 2_655 ?

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
C9 C8 P1 119.8(3) . . ?
C13 C8 C9 119.5(4) . . ?
C13 C8 P1 120.8(3) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(5) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.3(5) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(5) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.8(5) . . ?
C13 C12 H12 120.1 . . ?
C8 C13 C12 120.2(4) . . ?
C8 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 P1 120.9(3) . . ?
C19 C14 C15 118.9(3) . . ?
C19 C14 P1 120.2(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(4) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.4(4) . . ?
C19 C18 H18 119.8 . . ?
C14 C19 H19 119.9 . . ?
C18 C19 C14 120.3(4) . . ?
C18 C19 H19 119.9 . . ?
C21 C20 P1 119.6(4) . . ?
C25 C20 C21 118.8(4) . . ?
C25 C20 P1 121.1(4) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.5(5) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.0(6) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 119.9(6) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.3(6) . . ?
C25 C24 H24 119.8 . . ?
C20 C25 C24 120.3(5) . . ?
C20 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C31 119.3(4) . . ?
C27 C26 P1 121.5(4) . . ?
C31 C26 P1 119.0(3) . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.2(5) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.6(5) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.6(5) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.8(5) . . ?
C31 C30 H30 120.1 . . ?
C26 C31 C30 119.6(4) . . ?
C26 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C8 P1 C26 108.94(19) . . ?
C14 P1 C8 111.27(18) . . ?
C14 P1 C20 108.64(18) . . ?
C14 P1 C26 106.92(17) . . ?
C20 P1 C8 108.31(19) . . ?
C20 P1 C26 112.80(19) . . ?
C2 C1 S1 118.4(3) . . ?
C3 C1 C2 120.7(4) . . ?
C3 C1 S1 120.7(3) . . ?
N1 C2 C1 179.5(5) . . ?
C1 C3 C4 120.3(4) . . ?
C1 C3 S2 121.1(3) . . ?
C4 C3 S2 118.5(3) . . ?
N2 C4 C3 178.8(5) . . ?
C6 C5 C5 120.5(2) . 2_655 ?
O1 C5 C5 113.91(19) . 2_655 ?
O1 C5 C6 125.5(4) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 C5 118.4(4) . . ?
C7 C6 H6 120.8 . . ?
C6 C7 H7 119.5 . . ?
C7 C7 C6 121.1(2) 2_655 . ?
C7 C7 H7 119.5 2_655 . ?
C5 O1 W1 118.4(2) . . ?
C1 S1 W1 107.55(13) . . ?
C3 S2 W1 107.00(13) . . ?
O1 W1 O1 75.46(14) . 2_655 ?
O1 W1 S1 82.72(8) . 2_655 ?
O1 W1 S1 122.90(8) . . ?
O1 W1 S1 122.90(8) 2_655 2_655 ?
O1 W1 S1 82.72(8) 2_655 . ?
O1 W1 S2 145.89(8) . 2_655 ?
O1 W1 S2 145.89(8) 2_655 . ?
O1 W1 S2 86.72(7) . . ?
O1 W1 S2 86.72(7) 2_655 2_655 ?
S1 W1 S1 149.47(5) 2_655 . ?
S1 W1 S2 82.22(4) 2_655 . ?
S1 W1 S2 82.22(4) . 2_655 ?
S1 W1 S2 83.04(3) . . ?
S1 W1 S2 83.04(3) 2_655 2_655 ?
S2 W1 S2 121.69(5) 2_655 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 C9 C10 C11 -1.3(7) . . . . ?
C9 C8 C13 C12 -0.9(6) . . . . ?
C9 C8 P1 C14 -166.4(3) . . . . ?
C9 C8 P1 C20 -47.0(4) . . . . ?
C9 C8 P1 C26 76.0(4) . . . . ?
C9 C10 C11 C12 -0.4(8) . . . . ?
C10 C11 C12 C13 1.5(7) . . . . ?
C11 C12 C13 C8 -0.8(7) . . . . ?
C13 C8 C9 C10 1.9(7) . . . . ?
C13 C8 P1 C14 14.0(4) . . . . ?
C13 C8 P1 C20 133.4(3) . . . . ?
C13 C8 P1 C26 -103.6(3) . . . . ?
C14 C15 C16 C17 -1.7(6) . . . . ?
C15 C14 C19 C18 -0.7(6) . . . . ?
C15 C14 P1 C8 -88.0(3) . . . . ?
C15 C14 P1 C20 152.9(3) . . . . ?
C15 C14 P1 C26 30.9(4) . . . . ?
C15 C16 C17 C18 -0.2(6) . . . . ?
C16 C17 C18 C19 1.7(6) . . . . ?
C17 C18 C19 C14 -1.2(6) . . . . ?
C19 C14 C15 C16 2.2(6) . . . . ?
C19 C14 P1 C8 92.6(3) . . . . ?
C19 C14 P1 C20 -26.5(4) . . . . ?
C19 C14 P1 C26 -148.5(3) . . . . ?
C20 C21 C22 C23 -0.7(9) . . . . ?
C21 C20 C25 C24 0.3(7) . . . . ?
C21 C20 P1 C8 -35.1(4) . . . . ?
C21 C20 P1 C14 85.9(4) . . . . ?
C21 C20 P1 C26 -155.8(4) . . . . ?
C21 C22 C23 C24 1.4(9) . . . . ?
C22 C23 C24 C25 -1.3(9) . . . . ?
C23 C24 C25 C20 0.4(8) . . . . ?
C25 C20 C21 C22 -0.2(7) . . . . ?
C25 C20 P1 C8 152.1(3) . . . . ?
C25 C20 P1 C14 -86.9(4) . . . . ?
C25 C20 P1 C26 31.5(4) . . . . ?
C26 C27 C28 C29 -1.4(8) . . . . ?
C27 C26 C31 C30 -1.0(6) . . . . ?
C27 C26 P1 C8 -9.9(4) . . . . ?
C27 C26 P1 C14 -130.2(4) . . . . ?
C27 C26 P1 C20 110.4(4) . . . . ?
C27 C28 C29 C30 0.6(9) . . . . ?
C28 C29 C30 C31 -0.1(8) . . . . ?
C29 C30 C31 C26 0.3(7) . . . . ?
C31 C26 C27 C28 1.5(7) . . . . ?
C31 C26 P1 C8 165.4(3) . . . . ?
C31 C26 P1 C14 45.0(4) . . . . ?
C31 C26 P1 C20 -74.3(4) . . . . ?
P1 C8 C9 C10 -177.7(4) . . . . ?
P1 C8 C13 C12 178.7(3) . . . . ?
P1 C14 C15 C16 -177.2(3) . . . . ?
P1 C14 C19 C18 178.7(3) . . . . ?
P1 C20 C21 C22 -173.1(4) . . . . ?
P1 C20 C25 C24 173.2(4) . . . . ?
P1 C26 C27 C28 176.8(4) . . . . ?
P1 C26 C31 C30 -176.4(3) . . . . ?
C1 C3 S2 W1 -5.1(3) . . . . ?
C2 C1 C3 C4 1.9(6) . . . . ?
C2 C1 C3 S2 -175.7(3) . . . . ?
C2 C1 S1 W1 -178.8(3) . . . . ?
C3 C1 S1 W1 5.9(3) . . . . ?
C4 C3 S2 W1 177.3(3) . . . . ?
C5 C5 C6 C7 -1.3(7) 2_655 . . . ?
C5 C5 O1 W1 0.3(6) 2_655 . . . ?
C5 C6 C7 C7 -0.1(8) . . . 2_655 ?
C6 C5 O1 W1 179.0(3) . . . . ?
O1 C5 C6 C7 -179.9(4) . . . . ?
S1 C1 C3 C4 177.0(3) . . . . ?
S1 C1 C3 S2 -0.5(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MoDPPE
_database_code_depnum_ccdc_archive 'CCDC 1538377'
_audit_update_record             
;
2017-03-16 deposited with the CCDC.
2017-07-31 downloaded from the CCDC.
;
_audit_creation_date             2016-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.12.26 svn.r3119 for OlexSys, GUI svn.r4975)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H24 Mo N4 P2 S4'
_chemical_formula_sum            'C34 H24 Mo N4 P2 S4'
_chemical_formula_weight         774.69
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5330(2)
_cell_length_b                   11.5039(3)
_cell_length_c                   18.6464(5)
_cell_angle_alpha                107.9520(10)
_cell_angle_beta                 93.8710(10)
_cell_angle_gamma                103.4280(10)
_cell_volume                     1674.42(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8090
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.70
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.837
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.0687 before and 0.0430 after correction.
The Ratio of minimum to maximum transmission is 0.8833.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21432
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.700
_diffrn_reflns_theta_min         1.161
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source_type              'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5534
_reflns_number_total             6333
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2014.7-1 (Bruker-Axs,2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6333
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0261
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0239P)²+1.3053P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0601
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
  C30(H30), C31(H31), C32(H32), C33(H33), C34(H34)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4644(3) 0.2686(2) 0.46247(12) 0.0154(5) Uani 1 1 d . . . . .
C2 C 0.4576(3) 0.3366(2) 0.54061(13) 0.0176(5) Uani 1 1 d . . . . .
C3 C 0.5339(3) 0.1701(2) 0.44446(12) 0.0134(5) Uani 1 1 d . . . . .
C4 C 0.6161(3) 0.1371(2) 0.50233(13) 0.0170(5) Uani 1 1 d . . . . .
C5 C 0.6233(3) 0.3065(2) 0.16644(12) 0.0139(5) Uani 1 1 d . . . . .
C6 C 0.7042(3) 0.4035(2) 0.13739(13) 0.0173(5) Uani 1 1 d . . . . .
C7 C 0.6233(3) 0.1829(2) 0.13479(12) 0.0142(5) Uani 1 1 d . . . . .
C8 C 0.6940(3) 0.1363(2) 0.06759(13) 0.0164(5) Uani 1 1 d . . . . .
C9 C 0.2898(3) -0.1792(2) 0.19686(13) 0.0150(5) Uani 1 1 d . . . . .
C10 C 0.3558(3) -0.2265(2) 0.24893(13) 0.0175(5) Uani 1 1 d . . . . .
H10 H 0.3497 -0.1929 0.3005 0.021 Uiso 1 1 calc R . . . .
C11 C 0.4304(3) -0.3235(2) 0.22373(14) 0.0233(5) Uani 1 1 d . . . . .
H11 H 0.4758 -0.3541 0.2585 0.028 Uiso 1 1 calc R . . . .
C12 C 0.4374(3) -0.3748(2) 0.14686(15) 0.0285(6) Uani 1 1 d . . . . .
H12 H 0.4872 -0.4401 0.1301 0.034 Uiso 1 1 calc R . . . .
C13 C 0.3708(3) -0.3297(2) 0.09476(15) 0.0275(6) Uani 1 1 d . . . . .
H13 H 0.3758 -0.3648 0.0432 0.033 Uiso 1 1 calc R . . . .
C14 C 0.2964(3) -0.2323(2) 0.11930(13) 0.0203(5) Uani 1 1 d . . . . .
H14 H 0.2510 -0.2024 0.0842 0.024 Uiso 1 1 calc R . . . .
C15 C 0.0791(3) -0.0763(2) 0.29940(12) 0.0141(5) Uani 1 1 d . . . . .
C16 C -0.0212(3) -0.1987(2) 0.28345(14) 0.0211(5) Uani 1 1 d . . . . .
H16 H -0.0105 -0.2643 0.2416 0.025 Uiso 1 1 calc R . . . .
C17 C -0.1361(3) -0.2228(2) 0.32946(15) 0.0270(6) Uani 1 1 d . . . . .
H17 H -0.2020 -0.3046 0.3188 0.032 Uiso 1 1 calc R . . . .
C18 C -0.1532(3) -0.1250(3) 0.39148(15) 0.0284(6) Uani 1 1 d . . . . .
H18 H -0.2317 -0.1410 0.4220 0.034 Uiso 1 1 calc R . . . .
C19 C -0.0546(3) -0.0045(3) 0.40807(14) 0.0257(6) Uani 1 1 d . . . . .
H19 H -0.0662 0.0608 0.4499 0.031 Uiso 1 1 calc R . . . .
C20 C 0.0622(3) 0.0203(2) 0.36279(13) 0.0181(5) Uani 1 1 d . . . . .
H20 H 0.1297 0.1018 0.3748 0.022 Uiso 1 1 calc R . . . .
C21 C 0.0557(3) -0.0509(2) 0.15482(12) 0.0151(5) Uani 1 1 d . . . . .
H21A H 0.1058 -0.0439 0.1106 0.018 Uiso 1 1 calc R . . . .
H21B H -0.0278 -0.1308 0.1397 0.018 Uiso 1 1 calc R . . . .
C22 C -0.0191(3) 0.0599(2) 0.18643(13) 0.0164(5) Uani 1 1 d . . . . .
H22A H -0.0784 0.0477 0.2273 0.020 Uiso 1 1 calc R . . . .
H22B H -0.0953 0.0631 0.1465 0.020 Uiso 1 1 calc R . . . .
C23 C 0.1586(3) 0.2568(2) 0.13750(12) 0.0151(5) Uani 1 1 d . . . . .
C24 C 0.0853(3) 0.3474(2) 0.12604(14) 0.0202(5) Uani 1 1 d . . . . .
H24 H 0.0283 0.3870 0.1626 0.024 Uiso 1 1 calc R . . . .
C25 C 0.0978(3) 0.3783(2) 0.05993(14) 0.0249(6) Uani 1 1 d . . . . .
H25 H 0.0493 0.4391 0.0525 0.030 Uiso 1 1 calc R . . . .
C26 C 0.1812(3) 0.3199(2) 0.00525(14) 0.0248(6) Uani 1 1 d . . . . .
H26 H 0.1906 0.3425 -0.0384 0.030 Uiso 1 1 calc R . . . .
C27 C 0.2509(3) 0.2278(2) 0.01517(13) 0.0228(5) Uani 1 1 d . . . . .
H27 H 0.3054 0.1871 -0.0222 0.027 Uiso 1 1 calc R . . . .
C28 C 0.2394(3) 0.1960(2) 0.08119(13) 0.0190(5) Uani 1 1 d . . . . .
H28 H 0.2860 0.1337 0.0877 0.023 Uiso 1 1 calc R . . . .
C29 C 0.0641(3) 0.3266(2) 0.28888(12) 0.0151(5) Uani 1 1 d . . . . .
C30 C -0.0717(3) 0.2933(2) 0.32341(13) 0.0197(5) Uani 1 1 d . . . . .
H30 H -0.1296 0.2088 0.3105 0.024 Uiso 1 1 calc R . . . .
C31 C -0.1200(3) 0.3868(3) 0.37707(14) 0.0272(6) Uani 1 1 d . . . . .
H31 H -0.2098 0.3643 0.4003 0.033 Uiso 1 1 calc R . . . .
C32 C -0.0365(3) 0.5127(2) 0.39630(14) 0.0277(6) Uani 1 1 d . . . . .
H32 H -0.0705 0.5747 0.4319 0.033 Uiso 1 1 calc R . . . .
C33 C 0.0981(3) 0.5463(2) 0.36238(14) 0.0264(6) Uani 1 1 d . . . . .
H33 H 0.1544 0.6312 0.3751 0.032 Uiso 1 1 calc R . . . .
C34 C 0.1493(3) 0.4542(2) 0.30960(14) 0.0212(5) Uani 1 1 d . . . . .
H34 H 0.2412 0.4774 0.2878 0.025 Uiso 1 1 calc R . . . .
N1 N 0.4481(3) 0.38698(19) 0.60285(11) 0.0265(5) Uani 1 1 d . . . . .
N2 N 0.6851(3) 0.1134(2) 0.54813(11) 0.0254(5) Uani 1 1 d . . . . .
N3 N 0.7673(3) 0.4824(2) 0.11567(13) 0.0277(5) Uani 1 1 d . . . . .
N4 N 0.7468(3) 0.0953(2) 0.01394(11) 0.0245(5) Uani 1 1 d . . . . .
P1 P 0.20914(7) -0.04352(5) 0.23076(3) 0.01205(12) Uani 1 1 d . . . . .
P2 P 0.14322(7) 0.21026(5) 0.22281(3) 0.01270(12) Uani 1 1 d . . . . .
S1 S 0.38391(7) 0.31511(5) 0.39154(3) 0.01403(12) Uani 1 1 d . . . . .
S2 S 0.53021(7) 0.08169(5) 0.35064(3) 0.01405(12) Uani 1 1 d . . . . .
S3 S 0.52468(6) 0.35543(5) 0.24320(3) 0.01385(12) Uani 1 1 d . . . . .
S4 S 0.53438(6) 0.07320(5) 0.17643(3) 0.01320(12) Uani 1 1 d . . . . .
Mo1 Mo 0.40552(2) 0.17360(2) 0.27422(2) 0.01025(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.438(3) . ?
C1 C3 1.362(3) . ?
C1 S1 1.730(2) . ?
C2 N1 1.144(3) . ?
C3 C4 1.440(3) . ?
C3 S2 1.725(2) . ?
C4 N2 1.141(3) . ?
C5 C6 1.442(3) . ?
C5 C7 1.361(3) . ?
C5 S3 1.720(2) . ?
C6 N3 1.143(3) . ?
C7 C8 1.436(3) . ?
C7 S4 1.735(2) . ?
C8 N4 1.137(3) . ?
C9 C10 1.397(3) . ?
C9 C14 1.397(3) . ?
C9 P1 1.805(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.385(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.383(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.381(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.386(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.397(3) . ?
C15 C20 1.392(3) . ?
C15 P1 1.818(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.381(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.386(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.372(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.384(3) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.531(3) . ?
C21 P1 1.831(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 P2 1.846(2) . ?
C23 C24 1.395(3) . ?
C23 C28 1.392(3) . ?
C23 P2 1.832(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.388(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.377(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.383(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.391(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.396(3) . ?
C29 C34 1.396(3) . ?
C29 P2 1.811(2) . ?
C30 H30 0.9300 . ?
C30 C31 1.388(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.378(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.382(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.383(3) . ?
C34 H34 0.9300 . ?
P1 Mo1 2.5156(6) . ?
P2 Mo1 2.5504(6) . ?
S1 Mo1 2.3385(6) . ?
S2 Mo1 2.3510(6) . ?
S3 Mo1 2.3625(6) . ?
S4 Mo1 2.3303(6) . ?

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
C2 C1 S1 118.76(18) . . ?
C3 C1 C2 120.8(2) . . ?
C3 C1 S1 120.44(17) . . ?
N1 C2 C1 177.6(2) . . ?
C1 C3 C4 121.7(2) . . ?
C1 C3 S2 120.89(17) . . ?
C4 C3 S2 117.36(17) . . ?
N2 C4 C3 178.1(3) . . ?
C6 C5 S3 116.22(17) . . ?
C7 C5 C6 122.2(2) . . ?
C7 C5 S3 121.59(17) . . ?
N3 C6 C5 178.5(3) . . ?
C5 C7 C8 123.5(2) . . ?
C5 C7 S4 119.59(17) . . ?
C8 C7 S4 116.89(17) . . ?
N4 C8 C7 177.7(3) . . ?
C10 C9 P1 119.85(17) . . ?
C14 C9 C10 119.5(2) . . ?
C14 C9 P1 120.53(18) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(2) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(2) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.5(2) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.1(2) . . ?
C14 C13 H13 120.0 . . ?
C9 C14 H14 120.0 . . ?
C13 C14 C9 119.9(2) . . ?
C13 C14 H14 120.0 . . ?
C16 C15 P1 119.07(18) . . ?
C20 C15 C16 118.8(2) . . ?
C20 C15 P1 121.64(17) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(2) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 119.9(2) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.3(2) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2(2) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.4(2) . . ?
C19 C20 H20 119.8 . . ?
H21A C21 H21B 108.5 . . ?
C22 C21 H21A 110.3 . . ?
C22 C21 H21B 110.3 . . ?
C22 C21 P1 107.26(14) . . ?
P1 C21 H21A 110.3 . . ?
P1 C21 H21B 110.3 . . ?
C21 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
C21 C22 P2 109.84(15) . . ?
H22A C22 H22B 108.2 . . ?
P2 C22 H22A 109.7 . . ?
P2 C22 H22B 109.7 . . ?
C24 C23 P2 121.72(18) . . ?
C28 C23 C24 119.2(2) . . ?
C28 C23 P2 118.98(17) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(2) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.7(2) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0(2) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.9(2) . . ?
C28 C27 H27 120.1 . . ?
C23 C28 H28 119.8 . . ?
C27 C28 C23 120.4(2) . . ?
C27 C28 H28 119.8 . . ?
C30 C29 C34 118.9(2) . . ?
C30 C29 P2 122.78(18) . . ?
C34 C29 P2 118.15(17) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.8(2) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.8(2) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.7(2) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.3(2) . . ?
C34 C33 H33 119.9 . . ?
C29 C34 H34 119.8 . . ?
C33 C34 C29 120.5(2) . . ?
C33 C34 H34 119.8 . . ?
C9 P1 C15 105.76(10) . . ?
C9 P1 C21 108.03(10) . . ?
C9 P1 Mo1 118.10(7) . . ?
C15 P1 C21 100.17(10) . . ?
C15 P1 Mo1 115.22(8) . . ?
C21 P1 Mo1 107.92(8) . . ?
C22 P2 Mo1 110.43(7) . . ?
C23 P2 C22 101.64(10) . . ?
C23 P2 Mo1 113.41(7) . . ?
C29 P2 C22 108.02(10) . . ?
C29 P2 C23 106.09(10) . . ?
C29 P2 Mo1 116.13(7) . . ?
C1 S1 Mo1 107.64(8) . . ?
C3 S2 Mo1 107.25(8) . . ?
C5 S3 Mo1 106.94(8) . . ?
C7 S4 Mo1 108.12(8) . . ?
P1 Mo1 P2 76.698(19) . . ?
S1 Mo1 P1 117.05(2) . . ?
S1 Mo1 P2 86.330(19) . . ?
S1 Mo1 S2 83.62(2) . . ?
S1 Mo1 S3 86.05(2) . . ?
S2 Mo1 P1 80.646(19) . . ?
S2 Mo1 P2 147.57(2) . . ?
S2 Mo1 S3 127.54(2) . . ?
S3 Mo1 P1 147.08(2) . . ?
S3 Mo1 P2 82.177(19) . . ?
S4 Mo1 P1 81.469(19) . . ?
S4 Mo1 P2 111.904(19) . . ?
S4 Mo1 S1 157.33(2) . . ?
S4 Mo1 S2 87.01(2) . . ?
S4 Mo1 S3 83.40(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C3 S2 Mo1 3.1(2) . . . . ?
C2 C1 C3 C4 -5.7(3) . . . . ?
C2 C1 C3 S2 175.64(17) . . . . ?
C2 C1 S1 Mo1 -176.61(15) . . . . ?
C3 C1 S1 Mo1 3.8(2) . . . . ?
C4 C3 S2 Mo1 -175.54(15) . . . . ?
C5 C7 S4 Mo1 6.71(19) . . . . ?
C6 C5 C7 C8 -4.0(3) . . . . ?
C6 C5 C7 S4 175.98(16) . . . . ?
C6 C5 S3 Mo1 179.45(14) . . . . ?
C7 C5 S3 Mo1 0.0(2) . . . . ?
C8 C7 S4 Mo1 -173.35(14) . . . . ?
C9 C10 C11 C12 -0.9(3) . . . . ?
C10 C9 C14 C13 -1.2(3) . . . . ?
C10 C9 P1 C15 -47.7(2) . . . . ?
C10 C9 P1 C21 -154.29(18) . . . . ?
C10 C9 P1 Mo1 82.99(18) . . . . ?
C10 C11 C12 C13 0.2(4) . . . . ?
C11 C12 C13 C14 0.1(4) . . . . ?
C12 C13 C14 C9 0.4(4) . . . . ?
C14 C9 C10 C11 1.4(3) . . . . ?
C14 C9 P1 C15 136.44(18) . . . . ?
C14 C9 P1 C21 29.9(2) . . . . ?
C14 C9 P1 Mo1 -92.83(18) . . . . ?
C15 C16 C17 C18 0.5(4) . . . . ?
C16 C15 C20 C19 -1.5(3) . . . . ?
C16 C15 P1 C9 -40.8(2) . . . . ?
C16 C15 P1 C21 71.34(19) . . . . ?
C16 C15 P1 Mo1 -173.19(15) . . . . ?
C16 C17 C18 C19 -1.0(4) . . . . ?
C17 C18 C19 C20 0.3(4) . . . . ?
C18 C19 C20 C15 1.0(4) . . . . ?
C20 C15 C16 C17 0.7(3) . . . . ?
C20 C15 P1 C9 146.99(18) . . . . ?
C20 C15 P1 C21 -100.84(19) . . . . ?
C20 C15 P1 Mo1 14.6(2) . . . . ?
C21 C22 P2 C23 89.19(16) . . . . ?
C21 C22 P2 C29 -159.43(15) . . . . ?
C21 C22 P2 Mo1 -31.44(17) . . . . ?
C22 C21 P1 C9 176.36(15) . . . . ?
C22 C21 P1 C15 65.96(17) . . . . ?
C22 C21 P1 Mo1 -54.90(16) . . . . ?
C23 C24 C25 C26 0.3(4) . . . . ?
C24 C23 C28 C27 1.8(3) . . . . ?
C24 C23 P2 C22 100.17(19) . . . . ?
C24 C23 P2 C29 -12.7(2) . . . . ?
C24 C23 P2 Mo1 -141.31(16) . . . . ?
C24 C25 C26 C27 1.2(4) . . . . ?
C25 C26 C27 C28 -1.3(4) . . . . ?
C26 C27 C28 C23 -0.3(3) . . . . ?
C28 C23 C24 C25 -1.8(3) . . . . ?
C28 C23 P2 C22 -76.93(19) . . . . ?
C28 C23 P2 C29 170.22(17) . . . . ?
C28 C23 P2 Mo1 41.59(19) . . . . ?
C29 C30 C31 C32 0.6(4) . . . . ?
C30 C29 C34 C33 -1.3(3) . . . . ?
C30 C29 P2 C22 19.4(2) . . . . ?
C30 C29 P2 C23 127.77(19) . . . . ?
C30 C29 P2 Mo1 -105.21(18) . . . . ?
C30 C31 C32 C33 -0.7(4) . . . . ?
C31 C32 C33 C34 -0.3(4) . . . . ?
C32 C33 C34 C29 1.2(4) . . . . ?
C34 C29 C30 C31 0.3(3) . . . . ?
C34 C29 P2 C22 -164.82(17) . . . . ?
C34 C29 P2 C23 -56.5(2) . . . . ?
C34 C29 P2 Mo1 70.54(19) . . . . ?
P1 C9 C10 C11 -174.45(17) . . . . ?
P1 C9 C14 C13 174.68(19) . . . . ?
P1 C15 C16 C17 -171.70(19) . . . . ?
P1 C15 C20 C19 170.75(18) . . . . ?
P1 C21 C22 P2 54.96(18) . . . . ?
P2 C23 C24 C25 -178.93(18) . . . . ?
P2 C23 C28 C27 178.98(17) . . . . ?
P2 C29 C30 C31 176.05(18) . . . . ?
P2 C29 C34 C33 -177.18(19) . . . . ?
S1 C1 C3 C4 173.79(17) . . . . ?
S1 C1 C3 S2 -4.8(3) . . . . ?
S3 C5 C7 C8 175.51(17) . . . . ?
S3 C5 C7 S4 -4.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_WDDPE
_database_code_depnum_ccdc_archive 'CCDC 1538380'
_audit_update_record             
;
2017-03-16 deposited with the CCDC.
2017-07-31 downloaded from the CCDC.
;
_audit_creation_date             2016-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.12.26 svn.r3119 for OlexSys, GUI svn.r4975)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H24 N4 P2 S4 W'
_chemical_formula_sum            'C34 H24 N4 P2 S4 W'
_chemical_formula_weight         862.60
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6214(10)
_cell_length_b                   11.5287(14)
_cell_length_c                   18.619(2)
_cell_angle_alpha                107.697(2)
_cell_angle_beta                 93.475(2)
_cell_angle_gamma                102.941(2)
_cell_volume                     1701.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9758
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.67
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.705
_shelx_estimated_absorpt_T_min   0.419
_exptl_absorpt_coefficient_mu    3.765
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.3529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1422 before and 0.0644 after correction.
The Ratio of minimum to maximum transmission is 0.4735.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16988
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.701
_diffrn_reflns_theta_min         1.159
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source_type              'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5916
_reflns_number_total             6457
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2014.7-1 (Bruker-Axs,2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         1.881
_refine_diff_density_min         -1.598
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6457
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0460P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0891
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C23(H23A,H23B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29),
  C31(H31), C32(H32), C33(H33), C34(H34), C35(H35)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_special_details      
;
The structure was solved using Patterson Methods, followed by a Tangent Expansion (ShelXS). RE = 0.1, Nqual =  -1, Ralpha = 0.036
;
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
C1 C 0.3806(5) 0.3170(4) 0.8652(3) 0.0322(10) Uani 1 1 d . . . . .
C2 C 0.3805(5) 0.1951(4) 0.8341(3) 0.0297(10) Uani 1 1 d . . . . .
C3 C 0.3080(6) 0.3633(5) 0.9312(3) 0.0386(12) Uani 1 1 d . . . . .
C4 C 0.2993(6) 0.0980(5) 0.8612(3) 0.0420(12) Uani 1 1 d . . . . .
C5 C 0.5427(6) 0.2312(4) 0.5393(3) 0.0346(11) Uani 1 1 d . . . . .
C6 C 0.4723(6) 0.3288(5) 0.5564(3) 0.0349(11) Uani 1 1 d . . . . .
C7 C 0.5504(6) 0.1632(5) 0.4627(3) 0.0430(12) Uani 1 1 d . . . . .
C8 C 0.3890(7) 0.3605(5) 0.4998(3) 0.0420(12) Uani 1 1 d . . . . .
C10 C 0.7615(6) 0.3018(5) 0.9190(3) 0.0422(12) Uani 1 1 d . . . . .
H10 H 0.7141 0.3633 0.9120 0.051 Uiso 1 1 calc R . . . .
C11 C 0.7506(7) 0.2718(6) 0.9853(3) 0.0537(15) Uani 1 1 d . . . . .
H11 H 0.6966 0.3128 1.0228 0.064 Uiso 1 1 calc R . . . .
C12 C 0.8206(8) 0.1802(6) 0.9953(4) 0.0614(18) Uani 1 1 d . . . . .
H12 H 0.8117 0.1578 1.0391 0.074 Uiso 1 1 calc R . . . .
C13 C 0.9025(8) 0.1228(6) 0.9410(4) 0.0611(17) Uani 1 1 d . . . . .
H13 H 0.9511 0.0623 0.9485 0.073 Uiso 1 1 calc R . . . .
C14 C 0.9146(6) 0.1533(5) 0.8746(4) 0.0488(14) Uani 1 1 d . . . . .
H14 H 0.9715 0.1141 0.8378 0.059 Uiso 1 1 calc R . . . .
C15 C 0.8406(5) 0.2430(5) 0.8639(3) 0.0346(11) Uani 1 1 d . . . . .
C16 C 0.9376(5) 0.1744(5) 0.7133(3) 0.0350(11) Uani 1 1 d . . . . .
C17 C 1.0724(6) 0.2039(6) 0.6795(3) 0.0481(13) Uani 1 1 d . . . . .
H17 H 1.1310 0.2874 0.6931 0.058 Uiso 1 1 calc R . . . .
C18 C 1.1225(8) 0.1125(7) 0.6259(4) 0.0644(18) Uani 1 1 d . . . . .
H18 H 1.2126 0.1342 0.6030 0.077 Uiso 1 1 calc R . . . .
C19 C 1.0363(8) -0.0117(7) 0.6068(4) 0.071(2) Uani 1 1 d . . . . .
H19 H 1.0714 -0.0742 0.5723 0.085 Uiso 1 1 calc R . . . .
C20 C 0.9037(8) -0.0432(6) 0.6372(4) 0.0623(17) Uani 1 1 d . . . . .
H20 H 0.8449 -0.1269 0.6219 0.075 Uiso 1 1 calc R . . . .
C21 C 0.8520(7) 0.0478(5) 0.6917(4) 0.0520(15) Uani 1 1 d . . . . .
H21 H 0.7611 0.0244 0.7136 0.062 Uiso 1 1 calc R . . . .
C22 C 1.0164(5) 0.4375(5) 0.8138(3) 0.0382(12) Uani 1 1 d . . . . .
H22A H 1.0908 0.4339 0.8538 0.046 Uiso 1 1 calc R . . . .
H22B H 1.0758 0.4495 0.7729 0.046 Uiso 1 1 calc R . . . .
C23 C 0.9414(6) 0.5473(5) 0.8447(3) 0.0379(11) Uani 1 1 d . . . . .
H23A H 1.0234 0.6263 0.8597 0.045 Uiso 1 1 calc R . . . .
H23B H 0.8912 0.5403 0.8889 0.045 Uiso 1 1 calc R . . . .
C24 C 0.9213(6) 0.5761(4) 0.7015(3) 0.0342(11) Uani 1 1 d . . . . .
C25 C 1.0205(6) 0.6961(6) 0.7179(4) 0.0520(14) Uani 1 1 d . . . . .
H25 H 1.0085 0.7609 0.7596 0.062 Uiso 1 1 calc R . . . .
C26 C 1.1357(8) 0.7203(7) 0.6733(5) 0.0692(19) Uani 1 1 d . . . . .
H26 H 1.2016 0.8012 0.6848 0.083 Uiso 1 1 calc R . . . .
C27 C 1.1542(8) 0.6250(7) 0.6116(5) 0.072(2) Uani 1 1 d . . . . .
H27 H 1.2348 0.6413 0.5823 0.086 Uiso 1 1 calc R . . . .
C28 C 1.0543(7) 0.5055(7) 0.5926(4) 0.0616(17) Uani 1 1 d . . . . .
H28 H 1.0646 0.4417 0.5499 0.074 Uiso 1 1 calc R . . . .
C29 C 0.9383(6) 0.4821(5) 0.6382(3) 0.0443(13) Uani 1 1 d . . . . .
H29 H 0.8707 0.4017 0.6260 0.053 Uiso 1 1 calc R . . . .
C30 C 0.7103(6) 0.6784(4) 0.8036(3) 0.0330(10) Uani 1 1 d . . . . .
C31 C 0.6452(6) 0.7241(5) 0.7512(3) 0.0438(13) Uani 1 1 d . . . . .
H31 H 0.6513 0.6901 0.6996 0.053 Uiso 1 1 calc R . . . .
C32 C 0.5710(7) 0.8207(6) 0.7766(4) 0.0588(17) Uani 1 1 d . . . . .
H32 H 0.5244 0.8505 0.7418 0.071 Uiso 1 1 calc R . . . .
C33 C 0.5660(8) 0.8723(6) 0.8519(5) 0.0676(19) Uani 1 1 d . . . . .
H33 H 0.5169 0.9380 0.8684 0.081 Uiso 1 1 calc R . . . .
C34 C 0.6320(9) 0.8290(6) 0.9043(4) 0.0669(18) Uani 1 1 d . . . . .
H34 H 0.6280 0.8650 0.9559 0.080 Uiso 1 1 calc R . . . .
C35 C 0.7049(7) 0.7307(5) 0.8794(3) 0.0466(13) Uani 1 1 d . . . . .
H35 H 0.7500 0.7005 0.9144 0.056 Uiso 1 1 calc R . . . .
N1 N 0.2373(7) 0.0201(5) 0.8825(4) 0.0671(16) Uani 1 1 d . . . . .
N2 N 0.2530(6) 0.4045(5) 0.9841(3) 0.0565(13) Uani 1 1 d . . . . .
N3 N 0.5607(7) 0.1120(5) 0.4003(3) 0.0682(16) Uani 1 1 d . . . . .
N4 N 0.3201(7) 0.3821(5) 0.4532(3) 0.0639(15) Uani 1 1 d . . . . .
P1 P 0.85735(13) 0.28903(11) 0.77803(7) 0.0307(3) Uani 1 1 d . . . . .
P2 P 0.79147(13) 0.54244(11) 0.76958(7) 0.0284(3) Uani 1 1 d . . . . .
S1 S 0.48195(13) 0.14724(11) 0.75797(7) 0.0311(3) Uani 1 1 d . . . . .
S2 S 0.46937(14) 0.42675(11) 0.82351(7) 0.0303(2) Uani 1 1 d . . . . .
S3 S 0.62427(14) 0.18688(11) 0.61074(7) 0.0337(3) Uani 1 1 d . . . . .
S4 S 0.47496(14) 0.41665(11) 0.64986(7) 0.0326(3) Uani 1 1 d . . . . .
W1 W 0.60017(2) 0.32730(2) 0.72689(2) 0.02434(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.348(7) . ?
C1 C3 1.424(7) . ?
C1 S2 1.740(5) . ?
C2 C4 1.425(7) . ?
C2 S1 1.723(5) . ?
C3 N2 1.138(7) . ?
C4 N1 1.130(7) . ?
C5 C6 1.358(7) . ?
C5 C7 1.418(7) . ?
C5 S3 1.728(5) . ?
C6 C8 1.422(7) . ?
C6 S4 1.723(5) . ?
C7 N3 1.151(7) . ?
C8 N4 1.142(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.383(8) . ?
C10 C15 1.359(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.380(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.359(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.388(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.386(7) . ?
C15 P1 1.835(5) . ?
C16 C17 1.380(7) . ?
C16 C21 1.401(7) . ?
C16 P1 1.795(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.382(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.382(10) . ?
C19 H19 0.9300 . ?
C19 C20 1.333(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.394(8) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.523(7) . ?
C22 P1 1.844(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 P2 1.825(5) . ?
C24 C25 1.385(7) . ?
C24 C29 1.379(7) . ?
C24 P2 1.813(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.367(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.373(10) . ?
C27 H27 0.9300 . ?
C27 C28 1.379(9) . ?
C28 H28 0.9300 . ?
C28 C29 1.384(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.387(7) . ?
C30 C35 1.365(7) . ?
C30 P2 1.813(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.382(8) . ?
C32 H32 0.9300 . ?
C32 C33 1.355(9) . ?
C33 H33 0.9300 . ?
C33 C34 1.371(10) . ?
C34 H34 0.9300 . ?
C34 C35 1.389(8) . ?
C35 H35 0.9300 . ?
P1 W1 2.5407(11) . ?
P2 W1 2.5127(12) . ?
S1 W1 2.3531(11) . ?
S2 W1 2.3225(12) . ?
S3 W1 2.3275(12) . ?
S4 W1 2.3435(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C3 123.6(4) . . ?
C2 C1 S2 119.9(4) . . ?
C3 C1 S2 116.4(4) . . ?
C1 C2 C4 123.3(4) . . ?
C1 C2 S1 121.1(4) . . ?
C4 C2 S1 115.6(4) . . ?
N2 C3 C1 177.6(6) . . ?
N1 C4 C2 178.7(6) . . ?
C6 C5 C7 121.0(5) . . ?
C6 C5 S3 120.6(4) . . ?
C7 C5 S3 118.4(4) . . ?
C5 C6 C8 122.6(5) . . ?
C5 C6 S4 120.4(4) . . ?
C8 C6 S4 117.0(4) . . ?
N3 C7 C5 177.4(6) . . ?
N4 C8 C6 177.9(6) . . ?
C11 C10 H10 119.5 . . ?
C15 C10 H10 119.5 . . ?
C15 C10 C11 121.0(5) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.4(6) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.9(6) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 120.9(6) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 119.0(6) . . ?
C15 C14 H14 120.5 . . ?
C10 C15 C14 119.8(5) . . ?
C10 C15 P1 119.6(4) . . ?
C14 C15 P1 120.5(4) . . ?
C17 C16 C21 117.8(5) . . ?
C17 C16 P1 124.1(4) . . ?
C21 C16 P1 118.0(4) . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.7(6) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 H18 120.6 . . ?
C17 C18 C19 118.8(6) . . ?
C19 C18 H18 120.6 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.0(6) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.8(6) . . ?
C21 C20 H20 119.6 . . ?
C16 C21 H21 120.1 . . ?
C20 C21 C16 119.8(5) . . ?
C20 C21 H21 120.1 . . ?
H22A C22 H22B 108.2 . . ?
C23 C22 H22A 109.7 . . ?
C23 C22 H22B 109.7 . . ?
C23 C22 P1 109.7(3) . . ?
P1 C22 H22A 109.7 . . ?
P1 C22 H22B 109.7 . . ?
C22 C23 H23A 110.1 . . ?
C22 C23 H23B 110.1 . . ?
C22 C23 P2 107.9(3) . . ?
H23A C23 H23B 108.4 . . ?
P2 C23 H23A 110.1 . . ?
P2 C23 H23B 110.1 . . ?
C25 C24 P2 119.3(4) . . ?
C29 C24 C25 118.7(5) . . ?
C29 C24 P2 121.6(4) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.8(6) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0(6) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.6(6) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 120.5 . . ?
C27 C28 C29 118.9(6) . . ?
C29 C28 H28 120.5 . . ?
C24 C29 C28 121.1(5) . . ?
C24 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C31 C30 P2 119.1(4) . . ?
C35 C30 C31 120.3(5) . . ?
C35 C30 P2 120.5(4) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 C30 119.1(6) . . ?
C32 C31 H31 120.4 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.3(6) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.5 . . ?
C32 C33 C34 121.0(6) . . ?
C34 C33 H33 119.5 . . ?
C33 C34 H34 120.4 . . ?
C33 C34 C35 119.2(6) . . ?
C35 C34 H34 120.4 . . ?
C30 C35 C34 120.0(6) . . ?
C30 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C15 P1 C22 101.5(2) . . ?
C15 P1 W1 113.33(15) . . ?
C16 P1 C15 106.1(2) . . ?
C16 P1 C22 107.8(2) . . ?
C16 P1 W1 116.53(16) . . ?
C22 P1 W1 110.36(15) . . ?
C23 P2 W1 107.43(16) . . ?
C24 P2 C23 99.9(2) . . ?
C24 P2 C30 105.5(2) . . ?
C24 P2 W1 115.64(17) . . ?
C30 P2 C23 108.4(2) . . ?
C30 P2 W1 118.32(16) . . ?
C2 S1 W1 107.25(16) . . ?
C1 S2 W1 107.94(16) . . ?
C5 S3 W1 107.80(17) . . ?
C6 S4 W1 107.64(17) . . ?
P2 W1 P1 76.99(4) . . ?
S1 W1 P1 82.34(4) . . ?
S1 W1 P2 147.38(4) . . ?
S2 W1 P1 112.32(4) . . ?
S2 W1 P2 81.55(4) . . ?
S2 W1 S1 83.36(4) . . ?
S2 W1 S3 156.96(5) . . ?
S2 W1 S4 86.72(4) . . ?
S3 W1 P1 86.15(4) . . ?
S3 W1 P2 117.29(4) . . ?
S3 W1 S1 85.77(4) . . ?
S3 W1 S4 83.49(4) . . ?
S4 W1 P1 148.33(4) . . ?
S4 W1 P2 81.39(4) . . ?
S4 W1 S1 126.39(4) . . ?

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
C1 C2 S1 W1 -0.8(4) . . . . ?
C2 C1 S2 W1 -7.5(4) . . . . ?
C3 C1 C2 C4 3.8(8) . . . . ?
C3 C1 C2 S1 -175.7(4) . . . . ?
C3 C1 S2 W1 173.8(3) . . . . ?
C4 C2 S1 W1 179.6(3) . . . . ?
C5 C6 S4 W1 -2.9(4) . . . . ?
C6 C5 S3 W1 -3.3(4) . . . . ?
C7 C5 C6 C8 6.4(7) . . . . ?
C7 C5 C6 S4 -175.9(4) . . . . ?
C7 C5 S3 W1 176.9(3) . . . . ?
C8 C6 S4 W1 174.8(3) . . . . ?
C10 C11 C12 C13 1.6(9) . . . . ?
C10 C15 P1 C16 -170.5(4) . . . . ?
C10 C15 P1 C22 77.0(4) . . . . ?
C10 C15 P1 W1 -41.4(5) . . . . ?
C11 C10 C15 C14 -1.4(8) . . . . ?
C11 C10 C15 P1 -178.2(4) . . . . ?
C11 C12 C13 C14 -1.2(10) . . . . ?
C12 C13 C14 C15 -0.5(9) . . . . ?
C13 C14 C15 C10 1.8(8) . . . . ?
C13 C14 C15 P1 178.5(4) . . . . ?
C14 C15 P1 C16 12.7(5) . . . . ?
C14 C15 P1 C22 -99.8(4) . . . . ?
C14 C15 P1 W1 141.9(4) . . . . ?
C15 C10 C11 C12 -0.3(9) . . . . ?
C16 C17 C18 C19 -1.0(10) . . . . ?
C17 C16 C21 C20 -0.5(8) . . . . ?
C17 C16 P1 C15 -126.4(5) . . . . ?
C17 C16 P1 C22 -18.3(5) . . . . ?
C17 C16 P1 W1 106.3(4) . . . . ?
C17 C18 C19 C20 2.4(11) . . . . ?
C18 C19 C20 C21 -2.8(12) . . . . ?
C19 C20 C21 C16 1.8(10) . . . . ?
C21 C16 C17 C18 0.1(8) . . . . ?
C21 C16 P1 C15 58.1(5) . . . . ?
C21 C16 P1 C22 166.3(4) . . . . ?
C21 C16 P1 W1 -69.1(5) . . . . ?
C22 C23 P2 C24 -66.3(4) . . . . ?
C22 C23 P2 C30 -176.4(3) . . . . ?
C22 C23 P2 W1 54.7(4) . . . . ?
C23 C22 P1 C15 -89.1(4) . . . . ?
C23 C22 P1 C16 159.6(3) . . . . ?
C23 C22 P1 W1 31.3(4) . . . . ?
C24 C25 C26 C27 0.0(10) . . . . ?
C25 C24 C29 C28 1.5(8) . . . . ?
C25 C24 P2 C23 -70.6(4) . . . . ?
C25 C24 P2 C30 41.8(5) . . . . ?
C25 C24 P2 W1 174.5(4) . . . . ?
C25 C26 C27 C28 1.9(11) . . . . ?
C26 C27 C28 C29 -2.0(11) . . . . ?
C27 C28 C29 C24 0.3(9) . . . . ?
C29 C24 C25 C26 -1.6(8) . . . . ?
C29 C24 P2 C23 101.5(5) . . . . ?
C29 C24 P2 C30 -146.2(4) . . . . ?
C29 C24 P2 W1 -13.4(5) . . . . ?
C30 C31 C32 C33 1.7(9) . . . . ?
C31 C30 C35 C34 0.9(9) . . . . ?
C31 C30 P2 C23 155.0(4) . . . . ?
C31 C30 P2 C24 48.7(5) . . . . ?
C31 C30 P2 W1 -82.5(4) . . . . ?
C31 C32 C33 C34 -0.8(11) . . . . ?
C32 C33 C34 C35 -0.1(11) . . . . ?
C33 C34 C35 C30 0.1(10) . . . . ?
C35 C30 C31 C32 -1.7(8) . . . . ?
C35 C30 P2 C23 -28.8(5) . . . . ?
C35 C30 P2 C24 -135.0(4) . . . . ?
C35 C30 P2 W1 93.7(4) . . . . ?
P1 C16 C17 C18 -175.3(5) . . . . ?
P1 C16 C21 C20 175.3(5) . . . . ?
P1 C22 C23 P2 -55.0(4) . . . . ?
P2 C24 C25 C26 170.7(5) . . . . ?
P2 C24 C29 C28 -170.6(5) . . . . ?
P2 C30 C31 C32 174.5(4) . . . . ?
P2 C30 C35 C34 -175.3(5) . . . . ?
S2 C1 C2 C4 -174.8(4) . . . . ?
S2 C1 C2 S1 5.6(6) . . . . ?
S3 C5 C6 C8 -173.3(4) . . . . ?
S3 C5 C6 S4 4.3(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MoCatecholate
_database_code_depnum_ccdc_archive 'CCDC 1538374'
_audit_update_record             
;
2017-03-16 deposited with the CCDC.
2017-07-31 downloaded from the CCDC.
;
_audit_creation_date             2016-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.12.26 svn.r3119 for OlexSys, GUI svn.r4975)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C24 H20 P), C14 H4 Mo N4 O2 S4'
_chemical_formula_sum            'C62 H44 Mo N4 O2 P2 S4'
_chemical_formula_weight         1163.13
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        C2/c
_space_group_name_Hall           '-C 2yc'
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                   30.763(6)
_cell_length_b                   12.851(2)
_cell_length_c                   14.243(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.561(7)
_cell_angle_gamma                90
_cell_volume                     5473.7(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4494
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.34
_cell_measurement_theta_min      2.59
_shelx_estimated_absorpt_T_max   0.943
_shelx_estimated_absorpt_T_min   0.873
_exptl_absorpt_coefficient_mu    0.499
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1099 before and 0.0512 after correction.
The Ratio of minimum to maximum transmission is 0.8527.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27339
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.864
_diffrn_reflns_theta_min         1.362
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source_type              'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3842
_reflns_number_total             5288
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2014.7-1 (Bruker-Axs,2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         5288
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0438
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+2.9420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1218
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27),
  C28(H28), C29(H29), C30(H30), C31(H31), C6(H6), C7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C8 C 0.62893(13) -0.0133(3) 0.5561(3) 0.0478(9) Uani 1 1 d . . . . .
C9 C 0.59108(13) -0.0543(3) 0.5782(3) 0.0507(9) Uani 1 1 d . . . . .
H9 H 0.5733 -0.0132 0.6079 0.061 Uiso 1 1 calc R . . . .
C10 C 0.57969(16) -0.1572(3) 0.5559(3) 0.0649(12) Uani 1 1 d . . . . .
H10 H 0.5539 -0.1847 0.5694 0.078 Uiso 1 1 calc R . . . .
C11 C 0.60627(18) -0.2183(4) 0.5140(3) 0.0713(13) Uani 1 1 d . . . . .
H11 H 0.5989 -0.2878 0.5007 0.086 Uiso 1 1 calc R . . . .
C12 C 0.64355(18) -0.1779(4) 0.4915(3) 0.0718(13) Uani 1 1 d . . . . .
H12 H 0.6613 -0.2197 0.4625 0.086 Uiso 1 1 calc R . . . .
C13 C 0.65498(15) -0.0747(3) 0.5119(3) 0.0640(11) Uani 1 1 d . . . . .
H13 H 0.6802 -0.0470 0.4958 0.077 Uiso 1 1 calc R . . . .
C14 C 0.69094(12) 0.1195(3) 0.6928(3) 0.0492(9) Uani 1 1 d . . . . .
C15 C 0.71237(15) 0.0290(4) 0.7279(3) 0.0711(13) Uani 1 1 d . . . . .
H15 H 0.7045 -0.0336 0.6957 0.085 Uiso 1 1 calc R . . . .
C16 C 0.74602(17) 0.0321(5) 0.8121(4) 0.0962(18) Uani 1 1 d . . . . .
H16 H 0.7609 -0.0289 0.8358 0.115 Uiso 1 1 calc R . . . .
C17 C 0.75747(16) 0.1223(5) 0.8599(4) 0.0869(16) Uani 1 1 d . . . . .
H17 H 0.7802 0.1228 0.9161 0.104 Uiso 1 1 calc R . . . .
C18 C 0.73623(15) 0.2121(4) 0.8270(3) 0.0771(14) Uani 1 1 d . . . . .
H18 H 0.7441 0.2738 0.8608 0.093 Uiso 1 1 calc R . . . .
C19 C 0.70263(13) 0.2118(4) 0.7426(3) 0.0624(11) Uani 1 1 d . . . . .
H19 H 0.6880 0.2734 0.7197 0.075 Uiso 1 1 calc R . . . .
C20 C 0.65898(12) 0.1789(3) 0.4838(3) 0.0497(9) Uani 1 1 d . . . . .
C21 C 0.68937(16) 0.2586(4) 0.4945(4) 0.0710(12) Uani 1 1 d . . . . .
H21 H 0.7054 0.2778 0.5559 0.085 Uiso 1 1 calc R . . . .
C22 C 0.69619(19) 0.3104(4) 0.4140(5) 0.0903(17) Uani 1 1 d . . . . .
H22 H 0.7168 0.3645 0.4216 0.108 Uiso 1 1 calc R . . . .
C23 C 0.6732(2) 0.2831(5) 0.3244(5) 0.095(2) Uani 1 1 d . . . . .
H23 H 0.6786 0.3169 0.2705 0.114 Uiso 1 1 calc R . . . .
C24 C 0.6423(2) 0.2064(5) 0.3137(4) 0.0996(19) Uani 1 1 d . . . . .
H24 H 0.6257 0.1898 0.2522 0.119 Uiso 1 1 calc R . . . .
C25 C 0.63498(17) 0.1523(4) 0.3923(3) 0.0751(13) Uani 1 1 d . . . . .
H25 H 0.6142 0.0986 0.3837 0.090 Uiso 1 1 calc R . . . .
C26 C 0.60061(11) 0.1902(3) 0.6177(2) 0.0381(8) Uani 1 1 d . . . . .
C27 C 0.59560(12) 0.1921(3) 0.7123(3) 0.0472(9) Uani 1 1 d . . . . .
H27 H 0.6147 0.1535 0.7600 0.057 Uiso 1 1 calc R . . . .
C28 C 0.56219(13) 0.2514(3) 0.7348(3) 0.0486(9) Uani 1 1 d . . . . .
H28 H 0.5590 0.2539 0.7981 0.058 Uiso 1 1 calc R . . . .
C29 C 0.53364(12) 0.3068(3) 0.6643(3) 0.0462(9) Uani 1 1 d . . . . .
H29 H 0.5113 0.3470 0.6802 0.055 Uiso 1 1 calc R . . . .
C30 C 0.53763(12) 0.3037(3) 0.5709(3) 0.0504(9) Uani 1 1 d . . . . .
H30 H 0.5176 0.3402 0.5232 0.060 Uiso 1 1 calc R . . . .
C31 C 0.57132(12) 0.2465(3) 0.5473(3) 0.0455(9) Uani 1 1 d . . . . .
H31 H 0.5745 0.2456 0.4839 0.055 Uiso 1 1 calc R . . . .
P1 P 0.64507(3) 0.11884(7) 0.58755(7) 0.0425(2) Uani 1 1 d . . . . .
C1 C 0.59752(11) 0.4970(3) 0.3038(3) 0.0413(8) Uani 1 1 d . . . . .
C2 C 0.63698(13) 0.5483(3) 0.3584(3) 0.0487(9) Uani 1 1 d . . . . .
C3 C 0.40772(11) 0.4787(3) 0.2918(3) 0.0417(8) Uani 1 1 d . . . . .
C4 C 0.37516(13) 0.5136(3) 0.3419(3) 0.0512(9) Uani 1 1 d . . . . .
C5 C 0.49222(11) 0.1520(2) 0.2001(3) 0.0405(8) Uani 1 1 d . . . . .
C6 C 0.48473(13) 0.0591(3) 0.1501(3) 0.0536(10) Uani 1 1 d . . . . .
H6 H 0.4745 0.0589 0.0832 0.064 Uiso 1 1 calc R . . . .
C7 C 0.49252(16) -0.0331(3) 0.2003(3) 0.0676(12) Uani 1 1 d . . . . .
H7 H 0.4877 -0.0959 0.1671 0.081 Uiso 1 1 calc R . . . .
N1 N 0.66815(12) 0.5895(3) 0.3993(3) 0.0710(10) Uani 1 1 d . . . . .
N2 N 0.34909(13) 0.5423(3) 0.3809(3) 0.0758(11) Uani 1 1 d . . . . .
O1 O 0.48609(8) 0.24697(17) 0.16083(16) 0.0452(6) Uani 1 1 d . . . . .
S1 S 0.55628(3) 0.46187(7) 0.36338(6) 0.0452(2) Uani 1 1 d . . . . .
S2 S 0.45550(3) 0.41978(7) 0.35850(6) 0.0439(2) Uani 1 1 d . . . . .
Mo1 Mo 0.5000 0.37133(3) 0.2500 0.03559(14) 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
C8 C9 1.380(5) . ?
C8 C13 1.378(5) . ?
C8 P1 1.796(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.385(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.368(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.364(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.385(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.372(5) . ?
C14 C19 1.386(6) . ?
C14 P1 1.802(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.389(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.349(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.355(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.389(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.370(6) . ?
C20 C25 1.382(6) . ?
C20 P1 1.805(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.384(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.353(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.353(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.380(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.392(5) . ?
C26 C31 1.385(5) . ?
C26 P1 1.781(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.377(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.368(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.366(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.375(5) . ?
C31 H31 0.9300 . ?
C1 C2 1.439(5) . ?
C1 C3 1.353(5) 2_655 ?
C1 S1 1.743(4) . ?
C2 N1 1.130(5) . ?
C3 C1 1.353(5) 2_655 ?
C3 C4 1.431(6) . ?
C3 S2 1.726(4) . ?
C4 N2 1.140(5) . ?
C5 C5 1.389(7) 2_655 ?
C5 C6 1.382(5) . ?
C5 O1 1.337(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.376(5) . ?
C7 C7 1.383(9) 2_655 ?
C7 H7 0.9300 . ?
O1 Mo1 2.024(2) . ?
S1 Mo1 2.3765(9) . ?
S2 Mo1 2.3753(10) . ?
Mo1 O1 2.024(2) 2_655 ?
Mo1 S1 2.3765(9) 2_655 ?
Mo1 S2 2.3753(10) 2_655 ?

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
C9 C8 P1 120.2(3) . . ?
C13 C8 C9 119.8(4) . . ?
C13 C8 P1 120.0(3) . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.6(4) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(4) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.3(4) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.1(4) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 119.9(4) . . ?
C8 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C19 119.6(4) . . ?
C15 C14 P1 121.0(3) . . ?
C19 C14 P1 119.2(3) . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.2(5) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 120.9(5) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.6(4) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.9(5) . . ?
C19 C18 H18 120.1 . . ?
C14 C19 C18 119.7(4) . . ?
C14 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C21 C20 C25 119.3(4) . . ?
C21 C20 P1 121.0(3) . . ?
C25 C20 P1 119.3(3) . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 119.9(5) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.7(6) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.5(5) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.3(6) . . ?
C25 C24 H24 119.4 . . ?
C20 C25 H25 120.4 . . ?
C24 C25 C20 119.2(5) . . ?
C24 C25 H25 120.4 . . ?
C27 C26 P1 120.5(3) . . ?
C31 C26 C27 119.4(3) . . ?
C31 C26 P1 120.0(3) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.5(3) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.2(3) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.7(3) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 119.9(3) . . ?
C31 C30 H30 120.0 . . ?
C26 C31 H31 119.9 . . ?
C30 C31 C26 120.1(3) . . ?
C30 C31 H31 119.9 . . ?
C8 P1 C14 109.19(18) . . ?
C8 P1 C20 107.76(18) . . ?
C14 P1 C20 112.89(18) . . ?
C26 P1 C8 111.35(17) . . ?
C26 P1 C14 107.03(17) . . ?
C26 P1 C20 108.68(17) . . ?
C2 C1 S1 118.2(3) . . ?
C3 C1 C2 120.7(3) 2_655 . ?
C3 C1 S1 121.1(3) 2_655 . ?
N1 C2 C1 178.4(5) . . ?
C1 C3 C4 121.0(3) 2_655 . ?
C1 C3 S2 121.0(3) 2_655 . ?
C4 C3 S2 117.9(3) . . ?
N2 C4 C3 179.2(5) . . ?
C6 C5 C5 120.2(2) . 2_655 ?
O1 C5 C5 114.14(17) . 2_655 ?
O1 C5 C6 125.6(3) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 C5 119.3(4) . . ?
C7 C6 H6 120.4 . . ?
C6 C7 C7 120.5(2) . 2_655 ?
C6 C7 H7 119.7 . . ?
C7 C7 H7 119.7 2_655 . ?
C5 O1 Mo1 118.0(2) . . ?
C1 S1 Mo1 107.05(12) . . ?
C3 S2 Mo1 107.65(13) . . ?
O1 Mo1 O1 75.68(13) . 2_655 ?
O1 Mo1 S1 145.71(7) . . ?
O1 Mo1 S1 145.71(7) 2_655 2_655 ?
O1 Mo1 S1 86.97(7) . 2_655 ?
O1 Mo1 S1 86.97(7) 2_655 . ?
O1 Mo1 S2 123.09(8) . . ?
O1 Mo1 S2 82.42(7) . 2_655 ?
O1 Mo1 S2 82.42(7) 2_655 . ?
O1 Mo1 S2 123.09(8) 2_655 2_655 ?
S1 Mo1 S1 121.37(5) . 2_655 ?
S2 Mo1 S1 82.79(3) . 2_655 ?
S2 Mo1 S1 82.46(3) 2_655 2_655 ?
S2 Mo1 S1 82.46(3) . . ?
S2 Mo1 S1 82.79(3) 2_655 . ?
S2 Mo1 S2 149.61(5) . 2_655 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 C9 C10 C11 1.4(6) . . . . ?
C9 C8 C13 C12 -1.3(6) . . . . ?
C9 C8 P1 C14 103.1(3) . . . . ?
C9 C8 P1 C20 -134.0(3) . . . . ?
C9 C8 P1 C26 -14.9(4) . . . . ?
C9 C10 C11 C12 -1.7(7) . . . . ?
C10 C11 C12 C13 0.6(7) . . . . ?
C11 C12 C13 C8 0.9(7) . . . . ?
C13 C8 C9 C10 0.1(6) . . . . ?
C13 C8 P1 C14 -75.3(4) . . . . ?
C13 C8 P1 C20 47.6(4) . . . . ?
C13 C8 P1 C26 166.7(3) . . . . ?
C14 C15 C16 C17 0.7(8) . . . . ?
C15 C14 C19 C18 0.7(6) . . . . ?
C15 C14 P1 C8 9.5(4) . . . . ?
C15 C14 P1 C20 -110.3(4) . . . . ?
C15 C14 P1 C26 130.1(4) . . . . ?
C15 C16 C17 C18 0.2(9) . . . . ?
C16 C17 C18 C19 -0.6(8) . . . . ?
C17 C18 C19 C14 0.2(7) . . . . ?
C19 C14 C15 C16 -1.1(7) . . . . ?
C19 C14 P1 C8 -166.0(3) . . . . ?
C19 C14 P1 C20 74.1(4) . . . . ?
C19 C14 P1 C26 -45.4(4) . . . . ?
C20 C21 C22 C23 -0.2(8) . . . . ?
C21 C20 C25 C24 0.2(7) . . . . ?
C21 C20 P1 C8 -151.6(3) . . . . ?
C21 C20 P1 C14 -31.0(4) . . . . ?
C21 C20 P1 C26 87.6(4) . . . . ?
C21 C22 C23 C24 1.9(9) . . . . ?
C22 C23 C24 C25 -2.7(9) . . . . ?
C23 C24 C25 C20 1.6(9) . . . . ?
C25 C20 C21 C22 -0.9(7) . . . . ?
C25 C20 P1 C8 35.8(4) . . . . ?
C25 C20 P1 C14 156.4(3) . . . . ?
C25 C20 P1 C26 -85.0(4) . . . . ?
C26 C27 C28 C29 1.1(6) . . . . ?
C27 C26 C31 C30 0.0(5) . . . . ?
C27 C26 P1 C8 89.0(3) . . . . ?
C27 C26 P1 C14 -30.3(3) . . . . ?
C27 C26 P1 C20 -152.5(3) . . . . ?
C27 C28 C29 C30 0.4(6) . . . . ?
C28 C29 C30 C31 -1.6(6) . . . . ?
C29 C30 C31 C26 1.4(6) . . . . ?
C31 C26 C27 C28 -1.3(5) . . . . ?
C31 C26 P1 C8 -92.6(3) . . . . ?
C31 C26 P1 C14 148.2(3) . . . . ?
C31 C26 P1 C20 26.0(3) . . . . ?
P1 C8 C9 C10 -178.3(3) . . . . ?
P1 C8 C13 C12 177.2(3) . . . . ?
P1 C14 C15 C16 -176.6(4) . . . . ?
P1 C14 C19 C18 176.3(3) . . . . ?
P1 C20 C21 C22 -173.5(4) . . . . ?
P1 C20 C25 C24 172.9(4) . . . . ?
P1 C26 C27 C28 177.2(3) . . . . ?
P1 C26 C31 C30 -178.4(3) . . . . ?
C1 C3 S2 Mo1 -4.8(3) 2_655 . . . ?
C2 C1 S1 Mo1 -176.6(2) . . . . ?
C3 C1 S1 Mo1 4.8(3) 2_655 . . . ?
C4 C3 S2 Mo1 179.1(2) . . . . ?
C5 C5 C6 C7 0.5(6) 2_655 . . . ?
C5 C5 O1 Mo1 0.0(5) 2_655 . . . ?
C5 C6 C7 C7 0.3(8) . . . 2_655 ?
C6 C5 O1 Mo1 -179.5(3) . . . . ?
O1 C5 C6 C7 -180.0(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MoMercaptophenolate
_database_code_depnum_ccdc_archive 'CCDC 1538376'
_audit_update_record             
;
2017-03-16 deposited with the CCDC.
2017-07-31 downloaded from the CCDC.
;
_audit_creation_date             2016-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.12.26 svn.r3119 for OlexSys, GUI svn.r4975)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C36 H30 N P2), C14 H4 Mo N4 O S5'
_chemical_formula_sum            'C86 H64 Mo N6 O P4 S5'
_chemical_formula_weight         1577.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.404(3)
_cell_length_b                   18.184(5)
_cell_length_c                   22.548(6)
_cell_angle_alpha                109.721(6)
_cell_angle_beta                 90.165(7)
_cell_angle_gamma                90.075(6)
_cell_volume                     4015.8(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6534
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.75
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.898
_exptl_absorpt_coefficient_mu    0.422
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1666 before and 0.0681 after correction.
The Ratio of minimum to maximum transmission is 0.5580.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0873
_diffrn_reflns_av_unetI/netI     0.1148
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            41022
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.681
_diffrn_reflns_theta_min         0.959
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source_type              'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8391
_reflns_number_total             16360
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2014.7-1 (Bruker-Axs,2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         1.116
_refine_diff_density_min         -1.284
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     930
_refine_ls_number_reflns         16360
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.1304
_refine_ls_R_factor_gt           0.0687
_refine_ls_restrained_S_all      0.930
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1313P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1883
_refine_ls_wR_factor_ref         0.2344
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.
;
# Start validation reply form
_vrf_PLAT112_MoMercaptophenolate 
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem. n 100 %Fit
RESPONSE: The O and S atom of 2-mercaptophenolate ligand are chemically
different and are engaged in partial occupancy disorder. So the
refinement is done in P-1. P2/n would have been alright if the
ligand had been O,O donor/S-S donor insetad of O,S donor.
;
# END validation reply form
# Start validation reply form
_vrf_PLAT113_MoMercaptophenolate 
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group  P2/n Check 
RESPONSE: Yes it does. However, the O and S atom of 2-mercaptophenolate
ligand are chemically different and are engaged in partial occupancy
disorder. So the refinement is done in P-1. P2/n would have been
alright if the ligand had been O,O donor/S-S donor insetad
of O,S donor.
;
# END validation reply form

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C13B-C12B \\sim C12B-C11B \\sim C11B-C10B \\sim C9B-C10B \\sim C9B-C14B \\sim
C14B-C13B \\sim C9A-
 C14A \\sim C9A-C10A \\sim C11A-C10A \\sim C12A-C11A \\sim C13A-C12A \\sim
C14A-C13A
 with sigma of 0.02
 O1A-C9A \\sim O1B-C14B
 with sigma of 0.02
 S5B-C9B \\sim S5A-C14A
 with sigma of 0.02
 Mo1-S5B \\sim Mo1-S5A
 with sigma of 0.02
 Mo1-O1A \\sim Mo1-O1B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O1A) = Uanis(S5B)
Uanis(O1B) = Uanis(S5A)
Uanis(C10A) = Uanis(C11A) = Uanis(C12A) = Uanis(C13A) = Uanis(C14A) = Uanis(C9A)
Uanis(C14B) = Uanis(C9B) = Uanis(C10B) = Uanis(C11B) = Uanis(C12B) = Uanis(C13B)
4. Others
 Sof(O1B)=Sof(S5B)=1-FVAR(1)
 Sof(O1A)=Sof(S5A)=FVAR(1)
 Sof(C9B)=Sof(C10B)=Sof(H10B)=Sof(C11B)=Sof(H11B)=Sof(C12B)=Sof(H12B)=
 Sof(C13B)=Sof(H13B)=Sof(C14B)=1-FVAR(2)
 Sof(C9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=
 Sof(C13A)=Sof(H13A)=Sof(C14A)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
 C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
  C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41),
 C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50),
  C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C58(H58), C59(H59),
 C60(H60), C61(H61), C62(H62), C64(H64), C65(H65), C66(H66), C67(H67), C68(H68),
  C70(H70), C71(H71), C72(H72), C73(H73), C74(H74), C76(H76), C77(H77),
 C78(H78), C79(H79), C80(H80), C82(H82), C83(H83), C84(H84), C85(H85), C86(H86),
  C10A(H10A), C10B(H10B), C11A(H11A), C11B(H11B), C12A(H12A), C12B(H12B),
 C13A(H13A), C13B(H13B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C15 C 0.7548(5) 0.2511(3) 0.0116(3) 0.0464(13) Uani 1 1 d . . . . .
C16 C 0.8242(6) 0.2189(4) -0.0429(3) 0.0615(16) Uani 1 1 d . . . . .
H16 H 0.7971 0.2271 -0.0795 0.074 Uiso 1 1 calc R . . . .
C17 C 0.9336(7) 0.1743(4) -0.0448(4) 0.076(2) Uani 1 1 d . . . . .
H17 H 0.9800 0.1535 -0.0819 0.091 Uiso 1 1 calc R . . . .
C18 C 0.9724(7) 0.1616(4) 0.0104(5) 0.081(2) Uani 1 1 d . . . . .
H18 H 1.0459 0.1326 0.0105 0.097 Uiso 1 1 calc R . . . .
C19 C 0.9017(7) 0.1919(4) 0.0640(4) 0.0695(19) Uani 1 1 d . . . . .
H19 H 0.9266 0.1819 0.1002 0.083 Uiso 1 1 calc R . . . .
C20 C 0.7938(6) 0.2372(3) 0.0659(3) 0.0582(15) Uani 1 1 d . . . . .
H20 H 0.7479 0.2581 0.1032 0.070 Uiso 1 1 calc R . . . .
C21 C 0.5955(5) 0.3738(3) 0.0961(3) 0.0463(13) Uani 1 1 d . . . . .
C22 C 0.6875(6) 0.4307(4) 0.1243(3) 0.0675(18) Uani 1 1 d . . . . .
H22 H 0.7572 0.4380 0.1011 0.081 Uiso 1 1 calc R . . . .
C23 C 0.6747(7) 0.4761(5) 0.1866(4) 0.087(2) Uani 1 1 d . . . . .
H23 H 0.7360 0.5140 0.2058 0.105 Uiso 1 1 calc R . . . .
C24 C 0.5704(8) 0.4651(5) 0.2209(3) 0.084(2) Uani 1 1 d . . . . .
H24 H 0.5627 0.4950 0.2633 0.100 Uiso 1 1 calc R . . . .
C25 C 0.4792(7) 0.4108(4) 0.1926(3) 0.0687(18) Uani 1 1 d . . . . .
H25 H 0.4077 0.4055 0.2155 0.082 Uiso 1 1 calc R . . . .
C26 C 0.4911(6) 0.3641(4) 0.1313(3) 0.0631(17) Uani 1 1 d . . . . .
H26 H 0.4296 0.3259 0.1130 0.076 Uiso 1 1 calc R . . . .
C27 C 0.6505(6) 0.3736(3) -0.0308(3) 0.0498(14) Uani 1 1 d . . . . .
C28 C 0.7751(6) 0.4025(4) -0.0311(3) 0.0628(17) Uani 1 1 d . . . . .
H28 H 0.8413 0.3870 -0.0102 0.075 Uiso 1 1 calc R . . . .
C29 C 0.7997(7) 0.4548(4) -0.0629(4) 0.072(2) Uani 1 1 d . . . . .
H29 H 0.8820 0.4751 -0.0622 0.087 Uiso 1 1 calc R . . . .
C30 C 0.7045(7) 0.4761(4) -0.0948(3) 0.073(2) Uani 1 1 d . . . . .
H30 H 0.7222 0.5102 -0.1166 0.087 Uiso 1 1 calc R . . . .
C31 C 0.5805(7) 0.4474(4) -0.0952(3) 0.073(2) Uani 1 1 d . . . . .
H31 H 0.5153 0.4625 -0.1170 0.088 Uiso 1 1 calc R . . . .
C32 C 0.5541(6) 0.3962(3) -0.0628(3) 0.0571(16) Uani 1 1 d . . . . .
H32 H 0.4710 0.3772 -0.0629 0.069 Uiso 1 1 calc R . . . .
C33 C 0.5268(6) 0.1542(3) -0.1268(3) 0.0517(14) Uani 1 1 d . . . . .
C34 C 0.5965(6) 0.0895(4) -0.1283(3) 0.0639(17) Uani 1 1 d . . . . .
H34 H 0.5800 0.0659 -0.0984 0.077 Uiso 1 1 calc R . . . .
C35 C 0.6900(7) 0.0585(5) -0.1729(4) 0.082(2) Uani 1 1 d . . . . .
H35 H 0.7359 0.0149 -0.1723 0.098 Uiso 1 1 calc R . . . .
C36 C 0.7158(8) 0.0913(5) -0.2177(4) 0.089(2) Uani 1 1 d . . . . .
H36 H 0.7785 0.0703 -0.2480 0.106 Uiso 1 1 calc R . . . .
C37 C 0.6478(8) 0.1559(5) -0.2174(4) 0.093(3) Uani 1 1 d . . . . .
H37 H 0.6645 0.1788 -0.2477 0.112 Uiso 1 1 calc R . . . .
C38 C 0.5535(7) 0.1874(4) -0.1721(3) 0.077(2) Uani 1 1 d . . . . .
H38 H 0.5083 0.2314 -0.1724 0.092 Uiso 1 1 calc R . . . .
C39 C 0.3552(5) 0.1228(3) -0.0371(3) 0.0501(14) Uani 1 1 d . . . . .
C40 C 0.3768(7) 0.1251(4) 0.0242(3) 0.0716(19) Uani 1 1 d . . . . .
H40 H 0.4260 0.1650 0.0517 0.086 Uiso 1 1 calc R . . . .
C41 C 0.3241(8) 0.0670(5) 0.0442(4) 0.097(3) Uani 1 1 d . . . . .
H41 H 0.3358 0.0695 0.0857 0.116 Uiso 1 1 calc R . . . .
C42 C 0.2555(8) 0.0065(5) 0.0039(5) 0.098(3) Uani 1 1 d . . . . .
H42 H 0.2243 -0.0331 0.0174 0.117 Uiso 1 1 calc R . . . .
C43 C 0.2331(8) 0.0046(4) -0.0564(5) 0.089(2) Uani 1 1 d . . . . .
H43 H 0.1843 -0.0359 -0.0834 0.107 Uiso 1 1 calc R . . . .
C44 C 0.2821(7) 0.0620(4) -0.0777(3) 0.077(2) Uani 1 1 d . . . . .
H44 H 0.2665 0.0601 -0.1189 0.093 Uiso 1 1 calc R . . . .
C45 C 0.2850(6) 0.2406(3) -0.0920(3) 0.0523(14) Uani 1 1 d . . . . .
C46 C 0.2311(7) 0.2016(4) -0.1512(3) 0.075(2) Uani 1 1 d . . . . .
H46 H 0.2646 0.1540 -0.1766 0.090 Uiso 1 1 calc R . . . .
C47 C 0.1264(8) 0.2345(5) -0.1720(4) 0.094(3) Uani 1 1 d . . . . .
H47 H 0.0923 0.2097 -0.2119 0.113 Uiso 1 1 calc R . . . .
C48 C 0.0734(8) 0.3037(6) -0.1336(4) 0.096(3) Uani 1 1 d . . . . .
H48 H 0.0028 0.3249 -0.1475 0.116 Uiso 1 1 calc R . . . .
C49 C 0.1258(7) 0.3418(5) -0.0743(4) 0.088(2) Uani 1 1 d . . . . .
H49 H 0.0906 0.3886 -0.0484 0.105 Uiso 1 1 calc R . . . .
C50 C 0.2307(6) 0.3097(4) -0.0539(3) 0.0626(16) Uani 1 1 d . . . . .
H50 H 0.2651 0.3350 -0.0141 0.075 Uiso 1 1 calc R . . . .
N5 N 0.4829(4) 0.2649(3) -0.0061(2) 0.0493(11) Uani 1 1 d . . . . .
P1 P 0.61389(13) 0.31115(8) 0.01506(7) 0.0432(3) Uani 1 1 d . . . . .
P2 P 0.41824(14) 0.19934(8) -0.06272(7) 0.0449(3) Uani 1 1 d . . . . .
C51 C 0.5280(6) 0.3460(3) 0.6279(3) 0.0533(14) Uani 1 1 d . . . . .
C52 C 0.5969(6) 0.4121(4) 0.6282(3) 0.0621(17) Uani 1 1 d . . . . .
H52 H 0.5794 0.4358 0.5984 0.075 Uiso 1 1 calc R . . . .
C53 C 0.6913(7) 0.4418(4) 0.6731(4) 0.082(2) Uani 1 1 d . . . . .
H53 H 0.7382 0.4854 0.6731 0.099 Uiso 1 1 calc R . . . .
C54 C 0.7166(8) 0.4079(5) 0.7175(4) 0.091(3) Uani 1 1 d . . . . .
H54 H 0.7808 0.4281 0.7474 0.109 Uiso 1 1 calc R . . . .
C55 C 0.6472(9) 0.3442(5) 0.7178(4) 0.098(3) Uani 1 1 d . . . . .
H55 H 0.6628 0.3220 0.7488 0.118 Uiso 1 1 calc R . . . .
C56 C 0.5535(7) 0.3122(4) 0.6724(3) 0.075(2) Uani 1 1 d . . . . .
H56 H 0.5083 0.2679 0.6722 0.089 Uiso 1 1 calc R . . . .
C57 C 0.3552(5) 0.3767(3) 0.5374(3) 0.0507(14) Uani 1 1 d . . . . .
C58 C 0.3769(7) 0.3750(4) 0.4762(3) 0.0703(19) Uani 1 1 d . . . . .
H58 H 0.4267 0.3357 0.4488 0.084 Uiso 1 1 calc R . . . .
C59 C 0.3230(9) 0.4331(5) 0.4560(4) 0.092(2) Uani 1 1 d . . . . .
H59 H 0.3336 0.4305 0.4144 0.110 Uiso 1 1 calc R . . . .
C60 C 0.2546(8) 0.4940(4) 0.4966(4) 0.091(3) Uani 1 1 d . . . . .
H60 H 0.2235 0.5337 0.4832 0.109 Uiso 1 1 calc R . . . .
C61 C 0.2327(8) 0.4956(4) 0.5568(5) 0.093(3) Uani 1 1 d . . . . .
H61 H 0.1845 0.5359 0.5841 0.112 Uiso 1 1 calc R . . . .
C62 C 0.2823(7) 0.4371(4) 0.5776(3) 0.0744(19) Uani 1 1 d . . . . .
H62 H 0.2664 0.4384 0.6185 0.089 Uiso 1 1 calc R . . . .
C63 C 0.2845(5) 0.2605(3) 0.5931(3) 0.0491(13) Uani 1 1 d . . . . .
C64 C 0.2297(6) 0.1903(4) 0.5538(3) 0.0618(16) Uani 1 1 d . . . . .
H64 H 0.2631 0.1652 0.5139 0.074 Uiso 1 1 calc R . . . .
C65 C 0.1253(7) 0.1587(5) 0.5751(4) 0.089(2) Uani 1 1 d . . . . .
H65 H 0.0895 0.1118 0.5495 0.106 Uiso 1 1 calc R . . . .
C66 C 0.0743(8) 0.1966(5) 0.6342(4) 0.096(3) Uani 1 1 d . . . . .
H66 H 0.0047 0.1749 0.6482 0.115 Uiso 1 1 calc R . . . .
C67 C 0.1263(8) 0.2664(5) 0.6723(4) 0.093(3) Uani 1 1 d . . . . .
H67 H 0.0913 0.2922 0.7118 0.112 Uiso 1 1 calc R . . . .
C68 C 0.2311(7) 0.2979(4) 0.6514(3) 0.0715(19) Uani 1 1 d . . . . .
H68 H 0.2660 0.3450 0.6771 0.086 Uiso 1 1 calc R . . . .
C69 C 0.6517(5) 0.1271(3) 0.5307(3) 0.0497(14) Uani 1 1 d . . . . .
C70 C 0.7752(6) 0.0978(4) 0.5309(3) 0.0637(17) Uani 1 1 d . . . . .
H70 H 0.8406 0.1123 0.5091 0.076 Uiso 1 1 calc R . . . .
C71 C 0.8012(7) 0.0469(4) 0.5637(4) 0.074(2) Uani 1 1 d . . . . .
H71 H 0.8841 0.0281 0.5643 0.089 Uiso 1 1 calc R . . . .
C72 C 0.7040(7) 0.0242(4) 0.5954(4) 0.077(2) Uani 1 1 d . . . . .
H72 H 0.7213 -0.0104 0.6167 0.092 Uiso 1 1 calc R . . . .
C73 C 0.5818(7) 0.0528(4) 0.5956(3) 0.072(2) Uani 1 1 d . . . . .
H73 H 0.5171 0.0384 0.6179 0.087 Uiso 1 1 calc R . . . .
C74 C 0.5544(6) 0.1031(4) 0.5623(3) 0.0593(16) Uani 1 1 d . . . . .
H74 H 0.4708 0.1207 0.5612 0.071 Uiso 1 1 calc R . . . .
C75 C 0.7546(5) 0.2486(3) 0.4886(3) 0.0493(14) Uani 1 1 d . . . . .
C76 C 0.7945(6) 0.2632(3) 0.4338(3) 0.0534(14) Uani 1 1 d . . . . .
H76 H 0.7476 0.2426 0.3966 0.064 Uiso 1 1 calc R . . . .
C77 C 0.9032(6) 0.3079(4) 0.4351(4) 0.0703(19) Uani 1 1 d . . . . .
H77 H 0.9300 0.3168 0.3988 0.084 Uiso 1 1 calc R . . . .
C78 C 0.9712(7) 0.3390(4) 0.4904(4) 0.079(2) Uani 1 1 d . . . . .
H78 H 1.0437 0.3692 0.4913 0.095 Uiso 1 1 calc R . . . .
C79 C 0.9329(6) 0.3258(4) 0.5448(4) 0.073(2) Uani 1 1 d . . . . .
H79 H 0.9795 0.3468 0.5820 0.088 Uiso 1 1 calc R . . . .
C80 C 0.8246(5) 0.2808(4) 0.5431(3) 0.0587(16) Uani 1 1 d . . . . .
H80 H 0.7986 0.2722 0.5797 0.070 Uiso 1 1 calc R . . . .
C82 C 0.6870(6) 0.0696(4) 0.3758(3) 0.0673(18) Uani 1 1 d . . . . .
H82 H 0.7565 0.0621 0.3991 0.081 Uiso 1 1 calc R . . . .
C83 C 0.6738(7) 0.0242(4) 0.3130(4) 0.082(2) Uani 1 1 d . . . . .
H83 H 0.7352 -0.0134 0.2939 0.099 Uiso 1 1 calc R . . . .
C84 C 0.5712(8) 0.0345(5) 0.2794(3) 0.082(2) Uani 1 1 d . . . . .
H84 H 0.5636 0.0040 0.2371 0.098 Uiso 1 1 calc R . . . .
C85 C 0.4777(8) 0.0894(4) 0.3067(3) 0.0708(19) Uani 1 1 d . . . . .
H85 H 0.4072 0.0949 0.2831 0.085 Uiso 1 1 calc R . . . .
C86 C 0.4895(6) 0.1357(4) 0.3688(3) 0.0561(15) Uani 1 1 d . . . . .
H86 H 0.4272 0.1729 0.3874 0.067 Uiso 1 1 calc R . . . .
C87 C 0.5955(5) 0.1268(3) 0.4041(3) 0.0465(13) Uani 1 1 d . . . . .
N6 N 0.4827(4) 0.2354(3) 0.5059(2) 0.0490(11) Uani 1 1 d . . . . .
P3 P 0.41850(14) 0.30054(8) 0.56276(7) 0.0448(3) Uani 1 1 d . . . . .
P4 P 0.61417(13) 0.18873(8) 0.48505(7) 0.0431(3) Uani 1 1 d . . . . .
C1 C 1.0903(5) 0.3635(3) 0.1809(3) 0.0525(15) Uani 1 1 d . . . . .
C2 C 1.0462(6) 0.3912(4) 0.1307(4) 0.0624(17) Uani 1 1 d . . . . .
C3 C 1.0613(5) 0.4022(3) 0.2422(3) 0.0538(15) Uani 1 1 d . . . . .
C4 C 0.9901(7) 0.4738(4) 0.2624(4) 0.0705(19) Uani 1 1 d . . . . .
C5 C 1.0602(5) 0.0980(4) 0.2576(3) 0.0560(15) Uani 1 1 d . . . . .
C6 C 0.9898(7) 0.0263(4) 0.2370(4) 0.074(2) Uani 1 1 d . . . . .
C7 C 1.0895(5) 0.1368(3) 0.3199(3) 0.0512(14) Uani 1 1 d . . . . .
C8 C 1.0464(6) 0.1092(4) 0.3687(4) 0.0649(18) Uani 1 1 d . . . . .
C9A C 1.5153(11) 0.2903(9) 0.2840(7) 0.061(2) Uani 0.489(10) 1 d D . P A 1
C9B C 1.5435(10) 0.2726(9) 0.2706(7) 0.062(2) Uani 0.511(10) 1 d D . P A 2
C10A C 1.6133(9) 0.3406(8) 0.3202(6) 0.061(2) Uani 0.489(10) 1 d D . P A 1
H10A H 1.5934 0.3834 0.3554 0.073 Uiso 0.489(10) 1 calc R . P A 1
C10B C 1.6727(10) 0.2875(8) 0.2872(6) 0.062(2) Uani 0.511(10) 1 d D . P A 2
H10B H 1.6951 0.3308 0.3217 0.074 Uiso 0.511(10) 1 calc R . P A 2
C11A C 1.7391(11) 0.3232(8) 0.3011(6) 0.061(2) Uani 0.489(10) 1 d D . P A 1
H11A H 1.8046 0.3547 0.3245 0.073 Uiso 0.489(10) 1 calc R . P A 1
C11B C 1.7682(13) 0.2381(7) 0.2527(6) 0.062(2) Uani 0.511(10) 1 d D . P A 2
H11B H 1.8532 0.2468 0.2661 0.074 Uiso 0.511(10) 1 calc R . P A 2
C12A C 1.7711(13) 0.2597(8) 0.2476(6) 0.061(2) Uani 0.489(10) 1 d D . P A 1
H12A H 1.8562 0.2492 0.2353 0.073 Uiso 0.489(10) 1 calc R . P A 1
C12B C 1.7388(11) 0.1765(8) 0.1987(6) 0.062(2) Uani 0.511(10) 1 d D . P A 2
H12B H 1.8040 0.1459 0.1746 0.074 Uiso 0.511(10) 1 calc R . P A 2
C13A C 1.6727(10) 0.2132(9) 0.2137(6) 0.061(2) Uani 0.489(10) 1 d D . P A 1
H13A H 1.6931 0.1697 0.1791 0.073 Uiso 0.489(10) 1 calc R . P A 1
C13B C 1.6108(9) 0.1604(8) 0.1806(6) 0.062(2) Uani 0.511(10) 1 d D . P A 2
H13B H 1.5894 0.1178 0.1453 0.074 Uiso 0.511(10) 1 calc R . P A 2
C14A C 1.5435(10) 0.2289(9) 0.2296(6) 0.061(2) Uani 0.489(10) 1 d D . P A 1
C14B C 1.5136(11) 0.2101(8) 0.2168(6) 0.062(2) Uani 0.511(10) 1 d D . P A 2
N1 N 1.0124(6) 0.4134(4) 0.0911(3) 0.091(2) Uani 1 1 d . . . . .
N2 N 0.9345(7) 0.5315(4) 0.2808(4) 0.106(2) Uani 1 1 d . . . . .
N3 N 0.9350(7) -0.0324(4) 0.2187(4) 0.110(3) Uani 1 1 d . . . . .
N4 N 1.0127(6) 0.0877(4) 0.4093(3) 0.088(2) Uani 1 1 d . . . . .
O1A O 1.3875(13) 0.3076(10) 0.2985(7) 0.0490(13) Uani 0.506(9) 1 d D . P A 1
O1B O 1.3848(13) 0.1937(10) 0.2021(7) 0.0497(13) Uani 0.494(9) 1 d D . P A 2
S1 S 1.17987(14) 0.27792(9) 0.15722(7) 0.0535(4) Uani 1 1 d . . . . .
S2 S 1.11318(14) 0.36624(9) 0.30071(7) 0.0537(4) Uani 1 1 d . . . . .
S3 S 1.11347(14) 0.13380(9) 0.19949(7) 0.0542(4) Uani 1 1 d . . . . .
S4 S 1.17966(14) 0.22232(9) 0.34308(7) 0.0543(4) Uani 1 1 d . . . . .
S5A S 1.4130(5) 0.1793(3) 0.1872(2) 0.0497(13) Uani 0.506(9) 1 d D . P A 1
S5B S 1.4133(5) 0.3204(3) 0.3130(2) 0.0490(13) Uani 0.494(9) 1 d D . P A 2
Mo1 Mo 1.23605(4) 0.25006(3) 0.25007(2) 0.04300(16) Uani 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C15 C16 1.377(8) . ?
C15 C20 1.391(8) . ?
C15 P1 1.815(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.391(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.399(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.366(10) . ?
C19 H19 0.9300 . ?
C19 C20 1.385(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.394(8) . ?
C21 C26 1.392(8) . ?
C21 P1 1.809(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.376(10) . ?
C23 H23 0.9300 . ?
C23 C24 1.387(11) . ?
C24 H24 0.9300 . ?
C24 C25 1.360(10) . ?
C25 H25 0.9300 . ?
C25 C26 1.364(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.400(8) . ?
C27 C32 1.377(8) . ?
C27 P1 1.815(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.393(8) . ?
C29 H29 0.9300 . ?
C29 C30 1.355(9) . ?
C30 H30 0.9300 . ?
C30 C31 1.391(9) . ?
C31 H31 0.9300 . ?
C31 C32 1.391(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.374(8) . ?
C33 C38 1.380(8) . ?
C33 P2 1.802(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.377(9) . ?
C35 H35 0.9300 . ?
C35 C36 1.364(11) . ?
C36 H36 0.9300 . ?
C36 C37 1.369(11) . ?
C37 H37 0.9300 . ?
C37 C38 1.395(10) . ?
C38 H38 0.9300 . ?
C39 C40 1.386(9) . ?
C39 C44 1.396(8) . ?
C39 P2 1.801(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.394(9) . ?
C41 H41 0.9300 . ?
C41 C42 1.365(11) . ?
C42 H42 0.9300 . ?
C42 C43 1.367(11) . ?
C43 H43 0.9300 . ?
C43 C44 1.388(10) . ?
C44 H44 0.9300 . ?
C45 C46 1.398(9) . ?
C45 C50 1.383(8) . ?
C45 P2 1.803(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.397(10) . ?
C47 H47 0.9300 . ?
C47 C48 1.380(11) . ?
C48 H48 0.9300 . ?
C48 C49 1.392(11) . ?
C49 H49 0.9300 . ?
C49 C50 1.387(9) . ?
C50 H50 0.9300 . ?
N5 P1 1.585(4) . ?
N5 P2 1.573(4) . ?
C51 C52 1.396(8) . ?
C51 C56 1.368(8) . ?
C51 P3 1.819(6) . ?
C52 H52 0.9300 . ?
C52 C53 1.380(9) . ?
C53 H53 0.9300 . ?
C53 C54 1.367(10) . ?
C54 H54 0.9300 . ?
C54 C55 1.366(10) . ?
C55 H55 0.9300 . ?
C55 C56 1.389(9) . ?
C56 H56 0.9300 . ?
C57 C58 1.389(9) . ?
C57 C62 1.392(9) . ?
C57 P3 1.793(6) . ?
C58 H58 0.9300 . ?
C58 C59 1.400(9) . ?
C59 H59 0.9300 . ?
C59 C60 1.375(11) . ?
C60 H60 0.9300 . ?
C60 C61 1.367(11) . ?
C61 H61 0.9300 . ?
C61 C62 1.399(10) . ?
C62 H62 0.9300 . ?
C63 C64 1.404(8) . ?
C63 C68 1.380(8) . ?
C63 P3 1.811(6) . ?
C64 H64 0.9300 . ?
C64 C65 1.388(9) . ?
C65 H65 0.9300 . ?
C65 C66 1.385(11) . ?
C66 H66 0.9300 . ?
C66 C67 1.379(11) . ?
C67 H67 0.9300 . ?
C67 C68 1.387(9) . ?
C68 H68 0.9300 . ?
C69 C70 1.392(8) . ?
C69 C74 1.390(8) . ?
C69 P4 1.802(6) . ?
C70 H70 0.9300 . ?
C70 C71 1.392(8) . ?
C71 H71 0.9300 . ?
C71 C72 1.380(9) . ?
C72 H72 0.9300 . ?
C72 C73 1.373(9) . ?
C73 H73 0.9300 . ?
C73 C74 1.395(8) . ?
C74 H74 0.9300 . ?
C75 C76 1.412(8) . ?
C75 C80 1.377(8) . ?
C75 P4 1.806(5) . ?
C76 H76 0.9300 . ?
C76 C77 1.387(8) . ?
C77 H77 0.9300 . ?
C77 C78 1.376(10) . ?
C78 H78 0.9300 . ?
C78 C79 1.387(10) . ?
C79 H79 0.9300 . ?
C79 C80 1.384(8) . ?
C80 H80 0.9300 . ?
C82 H82 0.9300 . ?
C82 C83 1.384(9) . ?
C82 C87 1.397(8) . ?
C83 H83 0.9300 . ?
C83 C84 1.357(10) . ?
C84 H84 0.9300 . ?
C84 C85 1.382(10) . ?
C85 H85 0.9300 . ?
C85 C86 1.375(9) . ?
C86 H86 0.9300 . ?
C86 C87 1.399(8) . ?
C87 P4 1.803(6) . ?
N6 P3 1.573(5) . ?
N6 P4 1.597(5) . ?
C1 C2 1.458(9) . ?
C1 C3 1.358(9) . ?
C1 S1 1.738(6) . ?
C2 N1 1.152(8) . ?
C3 C4 1.433(9) . ?
C3 S2 1.743(6) . ?
C4 N2 1.148(9) . ?
C5 C6 1.427(8) . ?
C5 C7 1.375(8) . ?
C5 S3 1.741(6) . ?
C6 N3 1.156(8) . ?
C7 C8 1.427(9) . ?
C7 S4 1.737(6) . ?
C8 N4 1.164(8) . ?
C9A C10A 1.425(12) . ?
C9A C14A 1.384(12) . ?
C9A O1A 1.381(16) . ?
C9B C10B 1.395(11) . ?
C9B C14B 1.389(12) . ?
C9B S5B 1.719(12) . ?
C10A H10A 0.9300 . ?
C10A C11A 1.382(12) . ?
C10B H10B 0.9300 . ?
C10B C11B 1.391(12) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.400(12) . ?
C11B H11B 0.9300 . ?
C11B C12B 1.381(12) . ?
C12A H12A 0.9300 . ?
C12A C13A 1.381(12) . ?
C12B H12B 0.9300 . ?
C12B C13B 1.393(11) . ?
C13A H13A 0.9300 . ?
C13A C14A 1.397(11) . ?
C13B H13B 0.9300 . ?
C13B C14B 1.420(12) . ?
C14A S5A 1.727(11) . ?
C14B O1B 1.386(15) . ?
O1A Mo1 1.997(11) . ?
O1B Mo1 1.970(11) . ?
S1 Mo1 2.3856(16) . ?
S2 Mo1 2.4060(17) . ?
S3 Mo1 2.3987(15) . ?
S4 Mo1 2.3911(16) . ?
S5A Mo1 2.418(4) . ?
S5B Mo1 2.409(4) . ?

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
C16 C15 C20 118.9(6) . . ?
C16 C15 P1 122.3(5) . . ?
C20 C15 P1 118.8(5) . . ?
C15 C16 H16 119.0 . . ?
C15 C16 C17 121.9(7) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 H17 120.8 . . ?
C16 C17 C18 118.4(7) . . ?
C18 C17 H17 120.8 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.7(7) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.2 . . ?
C18 C19 C20 121.7(7) . . ?
C20 C19 H19 119.2 . . ?
C15 C20 H20 120.3 . . ?
C19 C20 C15 119.4(6) . . ?
C19 C20 H20 120.3 . . ?
C22 C21 P1 120.2(5) . . ?
C26 C21 C22 119.5(6) . . ?
C26 C21 P1 120.2(4) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(7) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 119.9(7) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.1(7) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 121.0(7) . . ?
C26 C25 H25 119.5 . . ?
C21 C26 H26 120.1 . . ?
C25 C26 C21 119.8(6) . . ?
C25 C26 H26 120.1 . . ?
C28 C27 P1 120.5(4) . . ?
C32 C27 C28 119.4(5) . . ?
C32 C27 P1 120.0(4) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.8(6) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.4(6) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.4(6) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.8(6) . . ?
C32 C31 H31 120.1 . . ?
C27 C32 C31 120.2(6) . . ?
C27 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C38 117.3(6) . . ?
C34 C33 P2 120.5(5) . . ?
C38 C33 P2 121.8(5) . . ?
C33 C34 H34 119.0 . . ?
C33 C34 C35 122.0(7) . . ?
C35 C34 H34 119.0 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.5(7) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 120.6 . . ?
C35 C36 C37 118.8(7) . . ?
C37 C36 H36 120.6 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.7(7) . . ?
C38 C37 H37 119.7 . . ?
C33 C38 C37 120.7(7) . . ?
C33 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C40 C39 C44 119.5(6) . . ?
C40 C39 P2 119.7(4) . . ?
C44 C39 P2 120.8(5) . . ?
C39 C40 H40 120.4 . . ?
C39 C40 C41 119.2(7) . . ?
C41 C40 H40 120.4 . . ?
C40 C41 H41 119.4 . . ?
C42 C41 C40 121.3(8) . . ?
C42 C41 H41 119.4 . . ?
C41 C42 H42 120.2 . . ?
C41 C42 C43 119.5(7) . . ?
C43 C42 H42 120.2 . . ?
C42 C43 H43 119.5 . . ?
C42 C43 C44 120.9(7) . . ?
C44 C43 H43 119.5 . . ?
C39 C44 H44 120.2 . . ?
C43 C44 C39 119.5(7) . . ?
C43 C44 H44 120.2 . . ?
C46 C45 P2 121.1(5) . . ?
C50 C45 C46 119.4(6) . . ?
C50 C45 P2 119.5(5) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 C45 119.6(7) . . ?
C47 C46 H46 120.2 . . ?
C46 C47 H47 119.8 . . ?
C48 C47 C46 120.5(7) . . ?
C48 C47 H47 119.8 . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C49 119.9(7) . . ?
C49 C48 H48 120.1 . . ?
C48 C49 H49 120.2 . . ?
C50 C49 C48 119.7(8) . . ?
C50 C49 H49 120.2 . . ?
C45 C50 C49 120.9(7) . . ?
C45 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
P2 N5 P1 142.0(3) . . ?
C15 P1 C27 106.7(3) . . ?
C21 P1 C15 107.2(3) . . ?
C21 P1 C27 107.3(3) . . ?
N5 P1 C15 115.5(2) . . ?
N5 P1 C21 107.4(3) . . ?
N5 P1 C27 112.3(3) . . ?
C33 P2 C45 108.9(3) . . ?
C39 P2 C33 107.1(3) . . ?
C39 P2 C45 107.4(3) . . ?
N5 P2 C33 113.5(3) . . ?
N5 P2 C39 110.5(3) . . ?
N5 P2 C45 109.2(3) . . ?
C52 C51 P3 118.6(5) . . ?
C56 C51 C52 119.9(6) . . ?
C56 C51 P3 121.2(4) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 C51 119.3(6) . . ?
C53 C52 H52 120.3 . . ?
C52 C53 H53 119.7 . . ?
C54 C53 C52 120.7(7) . . ?
C54 C53 H53 119.7 . . ?
C53 C54 H54 120.1 . . ?
C55 C54 C53 119.8(7) . . ?
C55 C54 H54 120.1 . . ?
C54 C55 H55 119.7 . . ?
C54 C55 C56 120.6(7) . . ?
C56 C55 H55 119.7 . . ?
C51 C56 C55 119.7(6) . . ?
C51 C56 H56 120.2 . . ?
C55 C56 H56 120.2 . . ?
C58 C57 C62 119.1(6) . . ?
C58 C57 P3 119.7(5) . . ?
C62 C57 P3 121.1(5) . . ?
C57 C58 H58 120.4 . . ?
C57 C58 C59 119.3(7) . . ?
C59 C58 H58 120.4 . . ?
C58 C59 H59 119.4 . . ?
C60 C59 C58 121.2(8) . . ?
C60 C59 H59 119.4 . . ?
C59 C60 H60 120.3 . . ?
C61 C60 C59 119.5(7) . . ?
C61 C60 H60 120.3 . . ?
C60 C61 H61 119.8 . . ?
C60 C61 C62 120.4(8) . . ?
C62 C61 H61 119.8 . . ?
C57 C62 C61 120.3(7) . . ?
C57 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C64 C63 P3 117.9(4) . . ?
C68 C63 C64 119.2(6) . . ?
C68 C63 P3 122.7(5) . . ?
C63 C64 H64 120.3 . . ?
C65 C64 C63 119.5(6) . . ?
C65 C64 H64 120.3 . . ?
C64 C65 H65 119.8 . . ?
C66 C65 C64 120.4(7) . . ?
C66 C65 H65 119.8 . . ?
C65 C66 H66 119.9 . . ?
C67 C66 C65 120.2(7) . . ?
C67 C66 H66 119.9 . . ?
C66 C67 H67 120.2 . . ?
C66 C67 C68 119.5(7) . . ?
C68 C67 H67 120.2 . . ?
C63 C68 C67 121.1(7) . . ?
C63 C68 H68 119.4 . . ?
C67 C68 H68 119.4 . . ?
C70 C69 P4 120.9(4) . . ?
C74 C69 C70 119.0(5) . . ?
C74 C69 P4 119.9(5) . . ?
C69 C70 H70 119.9 . . ?
C69 C70 C71 120.3(6) . . ?
C71 C70 H70 119.9 . . ?
C70 C71 H71 120.0 . . ?
C72 C71 C70 120.1(6) . . ?
C72 C71 H71 120.0 . . ?
C71 C72 H72 119.9 . . ?
C73 C72 C71 120.2(6) . . ?
C73 C72 H72 119.9 . . ?
C72 C73 H73 119.9 . . ?
C72 C73 C74 120.2(6) . . ?
C74 C73 H73 119.9 . . ?
C69 C74 C73 120.2(6) . . ?
C69 C74 H74 119.9 . . ?
C73 C74 H74 119.9 . . ?
C76 C75 P4 119.3(4) . . ?
C80 C75 C76 118.5(5) . . ?
C80 C75 P4 122.3(4) . . ?
C75 C76 H76 119.8 . . ?
C77 C76 C75 120.3(6) . . ?
C77 C76 H76 119.8 . . ?
C76 C77 H77 120.2 . . ?
C78 C77 C76 119.6(6) . . ?
C78 C77 H77 120.2 . . ?
C77 C78 H78 119.5 . . ?
C77 C78 C79 120.9(6) . . ?
C79 C78 H78 119.5 . . ?
C78 C79 H79 120.4 . . ?
C80 C79 C78 119.2(7) . . ?
C80 C79 H79 120.4 . . ?
C75 C80 C79 121.5(6) . . ?
C75 C80 H80 119.3 . . ?
C79 C80 H80 119.3 . . ?
C83 C82 H82 120.1 . . ?
C83 C82 C87 119.8(7) . . ?
C87 C82 H82 120.1 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 C82 120.0(7) . . ?
C84 C83 H83 120.0 . . ?
C83 C84 H84 119.3 . . ?
C83 C84 C85 121.4(7) . . ?
C85 C84 H84 119.3 . . ?
C84 C85 H85 120.2 . . ?
C86 C85 C84 119.7(7) . . ?
C86 C85 H85 120.2 . . ?
C85 C86 H86 120.1 . . ?
C85 C86 C87 119.9(6) . . ?
C87 C86 H86 120.1 . . ?
C82 C87 C86 119.3(6) . . ?
C82 C87 P4 120.3(5) . . ?
C86 C87 P4 120.3(5) . . ?
P3 N6 P4 141.9(3) . . ?
C57 P3 C51 107.3(3) . . ?
C57 P3 C63 106.9(3) . . ?
C63 P3 C51 107.9(3) . . ?
N6 P3 C51 113.8(3) . . ?
N6 P3 C57 110.4(3) . . ?
N6 P3 C63 110.4(3) . . ?
C69 P4 C75 106.4(3) . . ?
C69 P4 C87 107.8(3) . . ?
C87 P4 C75 106.9(3) . . ?
N6 P4 C69 112.8(3) . . ?
N6 P4 C75 115.3(3) . . ?
N6 P4 C87 107.3(3) . . ?
C2 C1 S1 116.0(5) . . ?
C3 C1 C2 121.6(6) . . ?
C3 C1 S1 122.5(5) . . ?
N1 C2 C1 179.4(7) . . ?
C1 C3 C4 122.9(6) . . ?
C1 C3 S2 120.2(5) . . ?
C4 C3 S2 116.9(5) . . ?
N2 C4 C3 177.5(8) . . ?
C6 C5 S3 116.8(5) . . ?
C7 C5 C6 122.8(6) . . ?
C7 C5 S3 120.4(4) . . ?
N3 C6 C5 178.0(8) . . ?
C5 C7 C8 121.7(5) . . ?
C5 C7 S4 121.5(4) . . ?
C8 C7 S4 116.7(5) . . ?
N4 C8 C7 178.8(8) . . ?
C14A C9A C10A 121.5(11) . . ?
O1A C9A C10A 120.1(11) . . ?
O1A C9A C14A 118.0(11) . . ?
C10B C9B S5B 126.6(10) . . ?
C14B C9B C10B 118.3(11) . . ?
C14B C9B S5B 115.0(9) . . ?
C9A C10A H10A 121.2 . . ?
C11A C10A C9A 117.5(12) . . ?
C11A C10A H10A 121.2 . . ?
C9B C10B H10B 119.7 . . ?
C11B C10B C9B 120.6(13) . . ?
C11B C10B H10B 119.7 . . ?
C10A C11A H11A 118.9 . . ?
C10A C11A C12A 122.2(13) . . ?
C12A C11A H11A 118.9 . . ?
C10B C11B H11B 119.5 . . ?
C12B C11B C10B 121.0(13) . . ?
C12B C11B H11B 119.5 . . ?
C11A C12A H12A 120.9 . . ?
C13A C12A C11A 118.1(13) . . ?
C13A C12A H12A 120.9 . . ?
C11B C12B H12B 120.2 . . ?
C11B C12B C13B 119.6(13) . . ?
C13B C12B H12B 120.2 . . ?
C12A C13A H13A 118.8 . . ?
C12A C13A C14A 122.4(13) . . ?
C14A C13A H13A 118.8 . . ?
C12B C13B H13B 120.5 . . ?
C12B C13B C14B 118.9(12) . . ?
C14B C13B H13B 120.5 . . ?
C9A C14A C13A 118.0(11) . . ?
C9A C14A S5A 115.9(9) . . ?
C13A C14A S5A 126.1(10) . . ?
C9B C14B C13B 121.3(11) . . ?
O1B C14B C9B 117.9(11) . . ?
O1B C14B C13B 120.6(11) . . ?
C9A O1A Mo1 126.4(11) . . ?
C14B O1B Mo1 126.9(11) . . ?
C1 S1 Mo1 107.1(2) . . ?
C3 S2 Mo1 107.4(2) . . ?
C5 S3 Mo1 107.8(2) . . ?
C7 S4 Mo1 107.6(2) . . ?
C14A S5A Mo1 101.5(5) . . ?
C9B S5B Mo1 102.0(5) . . ?
O1A Mo1 S1 116.3(5) . . ?
O1A Mo1 S2 86.9(5) . . ?
O1A Mo1 S3 153.1(5) . . ?
O1A Mo1 S4 86.7(5) . . ?
O1A Mo1 S5A 78.3(5) . . ?
O1B Mo1 S1 86.3(5) . . ?
O1B Mo1 S2 153.1(5) . . ?
O1B Mo1 S3 86.8(5) . . ?
O1B Mo1 S4 116.9(5) . . ?
O1B Mo1 S5B 78.2(5) . . ?
S1 Mo1 S2 82.79(6) . . ?
S1 Mo1 S3 82.44(6) . . ?
S1 Mo1 S4 151.62(6) . . ?
S1 Mo1 S5A 84.21(15) . . ?
S1 Mo1 S5B 118.34(16) . . ?
S2 Mo1 S5A 153.43(15) . . ?
S2 Mo1 S5B 85.49(15) . . ?
S3 Mo1 S2 115.79(6) . . ?
S3 Mo1 S5A 85.19(14) . . ?
S3 Mo1 S5B 153.02(16) . . ?
S4 Mo1 S2 82.12(6) . . ?
S4 Mo1 S3 82.70(6) . . ?
S4 Mo1 S5A 118.40(15) . . ?
S4 Mo1 S5B 84.21(15) . . ?

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
C15 C16 C17 C18 0.8(10) . . . . ?
C16 C15 C20 C19 0.5(8) . . . . ?
C16 C15 P1 C21 -155.5(5) . . . . ?
C16 C15 P1 C27 -40.8(5) . . . . ?
C16 C15 P1 N5 84.9(5) . . . . ?
C16 C17 C18 C19 0.9(10) . . . . ?
C17 C18 C19 C20 -1.9(10) . . . . ?
C18 C19 C20 C15 1.2(9) . . . . ?
C20 C15 C16 C17 -1.5(9) . . . . ?
C20 C15 P1 C21 24.6(5) . . . . ?
C20 C15 P1 C27 139.3(4) . . . . ?
C20 C15 P1 N5 -95.1(5) . . . . ?
C21 C22 C23 C24 -0.3(12) . . . . ?
C22 C21 C26 C25 0.6(10) . . . . ?
C22 C21 P1 C15 65.7(5) . . . . ?
C22 C21 P1 C27 -48.7(6) . . . . ?
C22 C21 P1 N5 -169.6(5) . . . . ?
C22 C23 C24 C25 -1.4(12) . . . . ?
C23 C24 C25 C26 2.7(12) . . . . ?
C24 C25 C26 C21 -2.3(11) . . . . ?
C26 C21 C22 C23 0.7(10) . . . . ?
C26 C21 P1 C15 -112.6(5) . . . . ?
C26 C21 P1 C27 133.0(5) . . . . ?
C26 C21 P1 N5 12.1(6) . . . . ?
C27 C28 C29 C30 -1.7(11) . . . . ?
C28 C27 C32 C31 -0.1(10) . . . . ?
C28 C27 P1 C15 -35.4(6) . . . . ?
C28 C27 P1 C21 79.3(6) . . . . ?
C28 C27 P1 N5 -163.0(5) . . . . ?
C28 C29 C30 C31 1.3(12) . . . . ?
C29 C30 C31 C32 -0.3(12) . . . . ?
C30 C31 C32 C27 -0.3(11) . . . . ?
C32 C27 C28 C29 1.1(10) . . . . ?
C32 C27 P1 C15 148.1(5) . . . . ?
C32 C27 P1 C21 -97.2(5) . . . . ?
C32 C27 P1 N5 20.5(6) . . . . ?
C33 C34 C35 C36 -0.6(12) . . . . ?
C34 C33 C38 C37 0.1(11) . . . . ?
C34 C33 P2 C39 -32.2(6) . . . . ?
C34 C33 P2 C45 -148.0(5) . . . . ?
C34 C33 P2 N5 90.1(5) . . . . ?
C34 C35 C36 C37 0.5(13) . . . . ?
C35 C36 C37 C38 -0.1(14) . . . . ?
C36 C37 C38 C33 -0.2(13) . . . . ?
C38 C33 C34 C35 0.3(10) . . . . ?
C38 C33 P2 C39 154.9(6) . . . . ?
C38 C33 P2 C45 39.0(6) . . . . ?
C38 C33 P2 N5 -82.8(6) . . . . ?
C39 C40 C41 C42 2.4(13) . . . . ?
C40 C39 C44 C43 -0.4(11) . . . . ?
C40 C39 P2 C33 119.2(6) . . . . ?
C40 C39 P2 C45 -124.0(5) . . . . ?
C40 C39 P2 N5 -4.9(6) . . . . ?
C40 C41 C42 C43 -3.0(15) . . . . ?
C41 C42 C43 C44 1.9(14) . . . . ?
C42 C43 C44 C39 -0.2(13) . . . . ?
C44 C39 C40 C41 -0.6(11) . . . . ?
C44 C39 P2 C33 -62.2(6) . . . . ?
C44 C39 P2 C45 54.6(6) . . . . ?
C44 C39 P2 N5 173.6(5) . . . . ?
C45 C46 C47 C48 -2.2(13) . . . . ?
C46 C45 C50 C49 -1.6(10) . . . . ?
C46 C45 P2 C33 39.1(6) . . . . ?
C46 C45 P2 C39 -76.6(6) . . . . ?
C46 C45 P2 N5 163.6(5) . . . . ?
C46 C47 C48 C49 1.1(14) . . . . ?
C47 C48 C49 C50 -0.3(14) . . . . ?
C48 C49 C50 C45 0.5(12) . . . . ?
C50 C45 C46 C47 2.5(10) . . . . ?
C50 C45 P2 C33 -144.4(5) . . . . ?
C50 C45 P2 C39 99.9(5) . . . . ?
C50 C45 P2 N5 -20.0(6) . . . . ?
P1 C15 C16 C17 178.6(5) . . . . ?
P1 C15 C20 C19 -179.6(4) . . . . ?
P1 C21 C22 C23 -177.7(6) . . . . ?
P1 C21 C26 C25 178.9(5) . . . . ?
P1 C27 C28 C29 -175.5(6) . . . . ?
P1 C27 C32 C31 176.5(5) . . . . ?
P1 N5 P2 C33 4.4(6) . . . . ?
P1 N5 P2 C39 124.8(5) . . . . ?
P1 N5 P2 C45 -117.3(5) . . . . ?
P2 C33 C34 C35 -173.0(5) . . . . ?
P2 C33 C38 C37 173.3(6) . . . . ?
P2 C39 C40 C41 177.9(6) . . . . ?
P2 C39 C44 C43 -179.0(6) . . . . ?
P2 C45 C46 C47 178.9(6) . . . . ?
P2 C45 C50 C49 -178.1(6) . . . . ?
P2 N5 P1 C15 -55.9(6) . . . . ?
P2 N5 P1 C21 -175.5(5) . . . . ?
P2 N5 P1 C27 66.9(6) . . . . ?
C51 C52 C53 C54 -0.8(12) . . . . ?
C52 C51 C56 C55 0.5(12) . . . . ?
C52 C51 P3 C57 -32.2(6) . . . . ?
C52 C51 P3 C63 -147.0(5) . . . . ?
C52 C51 P3 N6 90.1(6) . . . . ?
C52 C53 C54 C55 -0.5(14) . . . . ?
C53 C54 C55 C56 1.8(15) . . . . ?
C54 C55 C56 C51 -1.8(14) . . . . ?
C56 C51 C52 C53 0.8(10) . . . . ?
C56 C51 P3 C57 154.6(6) . . . . ?
C56 C51 P3 C63 39.8(7) . . . . ?
C56 C51 P3 N6 -83.0(6) . . . . ?
C57 C58 C59 C60 3.4(12) . . . . ?
C58 C57 C62 C61 -0.7(10) . . . . ?
C58 C57 P3 C51 119.2(5) . . . . ?
C58 C57 P3 C63 -125.4(5) . . . . ?
C58 C57 P3 N6 -5.3(6) . . . . ?
C58 C59 C60 C61 -3.6(13) . . . . ?
C59 C60 C61 C62 1.7(13) . . . . ?
C60 C61 C62 C57 0.4(12) . . . . ?
C62 C57 C58 C59 -1.1(10) . . . . ?
C62 C57 P3 C51 -62.2(6) . . . . ?
C62 C57 P3 C63 53.3(6) . . . . ?
C62 C57 P3 N6 173.4(5) . . . . ?
C63 C64 C65 C66 1.0(12) . . . . ?
C64 C63 C68 C67 1.5(11) . . . . ?
C64 C63 P3 C51 -144.7(5) . . . . ?
C64 C63 P3 C57 100.3(5) . . . . ?
C64 C63 P3 N6 -19.8(6) . . . . ?
C64 C65 C66 C67 0.4(14) . . . . ?
C65 C66 C67 C68 -0.9(14) . . . . ?
C66 C67 C68 C63 -0.1(13) . . . . ?
C68 C63 C64 C65 -1.9(10) . . . . ?
C68 C63 P3 C51 38.5(6) . . . . ?
C68 C63 P3 C57 -76.5(6) . . . . ?
C68 C63 P3 N6 163.4(5) . . . . ?
C69 C70 C71 C72 1.0(11) . . . . ?
C70 C69 C74 C73 2.4(10) . . . . ?
C70 C69 P4 C75 -36.0(6) . . . . ?
C70 C69 P4 C87 78.3(5) . . . . ?
C70 C69 P4 N6 -163.5(5) . . . . ?
C70 C71 C72 C73 -1.0(12) . . . . ?
C71 C72 C73 C74 1.7(12) . . . . ?
C72 C73 C74 C69 -2.5(11) . . . . ?
C74 C69 C70 C71 -1.7(10) . . . . ?
C74 C69 P4 C75 149.2(5) . . . . ?
C74 C69 P4 C87 -96.5(5) . . . . ?
C74 C69 P4 N6 21.7(6) . . . . ?
C75 C76 C77 C78 -0.9(10) . . . . ?
C76 C75 C80 C79 -0.9(9) . . . . ?
C76 C75 P4 C69 139.4(5) . . . . ?
C76 C75 P4 C87 24.4(5) . . . . ?
C76 C75 P4 N6 -94.8(5) . . . . ?
C76 C77 C78 C79 0.4(11) . . . . ?
C77 C78 C79 C80 -0.2(11) . . . . ?
C78 C79 C80 C75 0.4(10) . . . . ?
C80 C75 C76 C77 1.1(9) . . . . ?
C80 C75 P4 C69 -40.7(6) . . . . ?
C80 C75 P4 C87 -155.6(5) . . . . ?
C80 C75 P4 N6 85.2(5) . . . . ?
C82 C83 C84 C85 -0.6(12) . . . . ?
C82 C87 P4 C69 -47.8(5) . . . . ?
C82 C87 P4 C75 66.2(5) . . . . ?
C82 C87 P4 N6 -169.5(5) . . . . ?
C83 C82 C87 C86 2.0(9) . . . . ?
C83 C82 C87 P4 -177.9(5) . . . . ?
C83 C84 C85 C86 1.3(11) . . . . ?
C84 C85 C86 C87 -0.3(10) . . . . ?
C85 C86 C87 C82 -1.3(9) . . . . ?
C85 C86 C87 P4 178.5(5) . . . . ?
C86 C87 P4 C69 132.4(5) . . . . ?
C86 C87 P4 C75 -113.6(5) . . . . ?
C86 C87 P4 N6 10.6(5) . . . . ?
C87 C82 C83 C84 -1.0(11) . . . . ?
P3 C51 C52 C53 -172.4(5) . . . . ?
P3 C51 C56 C55 173.5(6) . . . . ?
P3 C57 C58 C59 177.6(6) . . . . ?
P3 C57 C62 C61 -179.4(6) . . . . ?
P3 C63 C64 C65 -178.8(6) . . . . ?
P3 C63 C68 C67 178.2(6) . . . . ?
P3 N6 P4 C69 65.6(6) . . . . ?
P3 N6 P4 C75 -56.9(6) . . . . ?
P3 N6 P4 C87 -175.9(5) . . . . ?
P4 C69 C70 C71 -176.5(5) . . . . ?
P4 C69 C74 C73 177.3(5) . . . . ?
P4 C75 C76 C77 -178.9(5) . . . . ?
P4 C75 C80 C79 179.2(5) . . . . ?
P4 N6 P3 C51 5.1(6) . . . . ?
P4 N6 P3 C57 125.7(5) . . . . ?
P4 N6 P3 C63 -116.3(5) . . . . ?
C1 C3 S2 Mo1 1.5(5) . . . . ?
C2 C1 C3 C4 -2.4(9) . . . . ?
C2 C1 C3 S2 178.7(4) . . . . ?
C2 C1 S1 Mo1 179.9(4) . . . . ?
C3 C1 S1 Mo1 -1.0(5) . . . . ?
C4 C3 S2 Mo1 -177.5(4) . . . . ?
C5 C7 S4 Mo1 -1.0(5) . . . . ?
C6 C5 C7 C8 -2.7(10) . . . . ?
C6 C5 C7 S4 178.0(5) . . . . ?
C6 C5 S3 Mo1 -177.1(4) . . . . ?
C7 C5 S3 Mo1 0.8(5) . . . . ?
C8 C7 S4 Mo1 179.6(4) . . . . ?
C9A C10A C11A C12A 1(2) . . . . ?
C9A C14A S5A Mo1 0.5(14) . . . . ?
C9B C10B C11B C12B 5(2) . . . . ?
C9B C14B O1B Mo1 0(2) . . . . ?
C10A C9A C14A C13A 5(2) . . . . ?
C10A C9A C14A S5A -174.1(13) . . . . ?
C10A C9A O1A Mo1 174.9(12) . . . . ?
C10A C11A C12A C13A -1(2) . . . . ?
C10B C9B C14B C13B 2(2) . . . . ?
C10B C9B C14B O1B 177.3(15) . . . . ?
C10B C9B S5B Mo1 -177.2(14) . . . . ?
C10B C11B C12B C13B -4.0(19) . . . . ?
C11A C12A C13A C14A 2(2) . . . . ?
C11B C12B C13B C14B 2.6(18) . . . . ?
C12A C13A C14A C9A -5(2) . . . . ?
C12A C13A C14A S5A 174.6(12) . . . . ?
C12B C13B C14B C9B -2(2) . . . . ?
C12B C13B C14B O1B -176.7(14) . . . . ?
C13A C14A S5A Mo1 -178.8(13) . . . . ?
C13B C14B O1B Mo1 174.8(12) . . . . ?
C14A C9A C10A C11A -4(2) . . . . ?
C14A C9A O1A Mo1 2(3) . . . . ?
C14B C9B C10B C11B -4(2) . . . . ?
C14B C9B S5B Mo1 -1.5(14) . . . . ?
O1A C9A C10A C11A -175.8(15) . . . . ?
O1A C9A C14A C13A 177.7(16) . . . . ?
O1A C9A C14A S5A -2(2) . . . . ?
S1 C1 C3 C4 178.5(5) . . . . ?
S1 C1 C3 S2 -0.4(7) . . . . ?
S3 C5 C7 C8 179.5(5) . . . . ?
S3 C5 C7 S4 0.1(7) . . . . ?
S5B C9B C10B C11B 171.9(12) . . . . ?
S5B C9B C14B C13B -173.7(12) . . . . ?
S5B C9B C14B O1B 1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Mobdt
_database_code_depnum_ccdc_archive 'CCDC 1538378'
_audit_update_record             
;
2017-03-16 deposited with the CCDC.
2017-07-31 downloaded from the CCDC.
;
_audit_creation_date             2016-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.12.26 svn.r3119 for OlexSys, GUI svn.r4975)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C14 H4 Mo N4 S6, 2(C36 H30 N P2)'
_chemical_formula_sum            'C86 H64 Mo N6 P4 S6'
_chemical_formula_weight         1593.61
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        P2/n
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   17.743(3)
_cell_length_b                   10.571(2)
_cell_length_c                   22.759(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.368(5)
_cell_angle_gamma                90
_cell_volume                     4027.2(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6857
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.07
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.908
_exptl_absorpt_coefficient_mu    0.446
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1470 before and 0.0670 after correction.
The Ratio of minimum to maximum transmission is 0.8156.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            40756
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.435
_diffrn_reflns_theta_min         1.270
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source_type              'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5734
_reflns_number_total             8225
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2014.7-1 (Bruker-Axs,2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.836
_refine_diff_density_min         -1.976
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         8225
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0611
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0696P)²+4.7267P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1576
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(S3) = Uanis(C5) = Uanis(C6) = Uanis(C7)
3.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C33(H33),
 C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41), C42(H42),
  C43(H43)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4043(3) 0.0551(4) 0.2445(2) 0.0487(11) Uani 1 1 d . . . . .
C2 C 0.4759(3) -0.0175(5) 0.2648(3) 0.0671(14) Uani 1 1 d . . . . .
C3 C 0.3679(3) 0.0840(4) 0.1833(2) 0.0486(11) Uani 1 1 d . . . . .
C4 C 0.3972(3) 0.0390(4) 0.1355(3) 0.0580(13) Uani 1 1 d . . . . .
C5 C 0.2795(3) 0.5450(4) 0.2787(2) 0.0504(3) Uani 1 1 d . . . . .
C6 C 0.3094(3) 0.6597(4) 0.3076(2) 0.0504(3) Uani 1 1 d . . . . .
H6 H 0.3494 0.6606 0.3463 0.061 Uiso 1 1 calc R . . . .
C7 C 0.2785(3) 0.7727(4) 0.27766(19) 0.0504(3) Uani 1 1 d . . . . .
H7 H 0.2981 0.8493 0.2967 0.061 Uiso 1 1 calc R . . . .
N1 N 0.5342(3) -0.0740(6) 0.2830(3) 0.0996(19) Uani 1 1 d . . . . .
N2 N 0.4196(3) 0.0049(4) 0.0965(3) 0.0829(15) Uani 1 1 d . . . . .
S1 S 0.36777(7) 0.11080(10) 0.30102(5) 0.0484(3) Uani 1 1 d . . . . .
S2 S 0.28371(7) 0.17944(11) 0.15936(5) 0.0493(3) Uani 1 1 d . . . . .
S3 S 0.31586(7) 0.40131(10) 0.31452(5) 0.0504(3) Uani 1 1 d . . . . .
Mo1 Mo 0.2500 0.23222(4) 0.2500 0.03622(15) Uani 1 2 d S T P . .
C8 C 0.3818(2) 0.3555(4) 0.54372(19) 0.0448(10) Uani 1 1 d . . . . .
C9 C 0.3834(3) 0.3738(6) 0.4846(2) 0.0674(15) Uani 1 1 d . . . . .
H9 H 0.3444 0.4230 0.4565 0.081 Uiso 1 1 calc R . . . .
C10 C 0.4437(3) 0.3185(8) 0.4668(3) 0.092(2) Uani 1 1 d . . . . .
H10 H 0.4444 0.3304 0.4265 0.111 Uiso 1 1 calc R . . . .
C11 C 0.5013(3) 0.2475(7) 0.5074(3) 0.0834(19) Uani 1 1 d . . . . .
H11 H 0.5417 0.2122 0.4951 0.100 Uiso 1 1 calc R . . . .
C12 C 0.5001(3) 0.2282(5) 0.5658(3) 0.0709(15) Uani 1 1 d . . . . .
H12 H 0.5395 0.1789 0.5934 0.085 Uiso 1 1 calc R . . . .
C13 C 0.4407(3) 0.2810(5) 0.5846(2) 0.0578(12) Uani 1 1 d . . . . .
H13 H 0.4400 0.2667 0.6247 0.069 Uiso 1 1 calc R . . . .
C14 C 0.2571(3) 0.2935(4) 0.5935(2) 0.0471(10) Uani 1 1 d . . . . .
C15 C 0.1888(3) 0.2394(5) 0.5526(3) 0.0668(14) Uani 1 1 d . . . . .
H15 H 0.1666 0.2718 0.5126 0.080 Uiso 1 1 calc R . . . .
C16 C 0.1532(4) 0.1368(6) 0.5712(4) 0.094(2) Uani 1 1 d . . . . .
H16 H 0.1058 0.1033 0.5444 0.113 Uiso 1 1 calc R . . . .
C17 C 0.1883(5) 0.0850(7) 0.6293(4) 0.105(2) Uani 1 1 d . . . . .
H17 H 0.1643 0.0166 0.6418 0.126 Uiso 1 1 calc R . . . .
C18 C 0.2575(4) 0.1332(7) 0.6685(3) 0.097(2) Uani 1 1 d . . . . .
H18 H 0.2821 0.0949 0.7069 0.116 Uiso 1 1 calc R . . . .
C19 C 0.2919(3) 0.2390(6) 0.6519(2) 0.0723(16) Uani 1 1 d . . . . .
H19 H 0.3382 0.2736 0.6797 0.087 Uiso 1 1 calc R . . . .
C20 C 0.3499(3) 0.5250(4) 0.63215(19) 0.0472(10) Uani 1 1 d . . . . .
C21 C 0.3134(3) 0.5541(6) 0.6756(2) 0.0729(16) Uani 1 1 d . . . . .
H21 H 0.2667 0.5126 0.6745 0.087 Uiso 1 1 calc R . . . .
C22 C 0.3462(4) 0.6447(7) 0.7206(3) 0.092(2) Uani 1 1 d . . . . .
H22 H 0.3218 0.6634 0.7500 0.111 Uiso 1 1 calc R . . . .
C23 C 0.4140(4) 0.7067(6) 0.7223(3) 0.0842(18) Uani 1 1 d . . . . .
H23 H 0.4351 0.7684 0.7524 0.101 Uiso 1 1 calc R . . . .
C24 C 0.4511(4) 0.6793(6) 0.6805(3) 0.0753(16) Uani 1 1 d . . . . .
H24 H 0.4977 0.7217 0.6822 0.090 Uiso 1 1 calc R . . . .
C25 C 0.4197(3) 0.5882(5) 0.6353(2) 0.0573(12) Uani 1 1 d . . . . .
H25 H 0.4454 0.5692 0.6068 0.069 Uiso 1 1 calc R . . . .
C26 C 0.2534(2) 0.7580(4) 0.4936(2) 0.0429(10) Uani 1 1 d . . . . .
C27 C 0.2635(3) 0.8066(4) 0.4403(2) 0.0519(11) Uani 1 1 d . . . . .
H27 H 0.2413 0.7652 0.4025 0.062 Uiso 1 1 calc R . . . .
C28 C 0.3067(3) 0.9170(5) 0.4432(3) 0.0671(15) Uani 1 1 d . . . . .
H28 H 0.3129 0.9494 0.4071 0.081 Uiso 1 1 calc R . . . .
C29 C 0.3402(3) 0.9782(5) 0.4982(3) 0.0723(16) Uani 1 1 d . . . . .
H29 H 0.3691 1.0522 0.4996 0.087 Uiso 1 1 calc R . . . .
C30 C 0.3314(3) 0.9307(5) 0.5520(3) 0.0749(16) Uani 1 1 d . . . . .
H30 H 0.3543 0.9726 0.5896 0.090 Uiso 1 1 calc R . . . .
C31 C 0.2879(3) 0.8194(5) 0.5499(2) 0.0600(12) Uani 1 1 d . . . . .
H31 H 0.2823 0.7868 0.5862 0.072 Uiso 1 1 calc R . . . .
C32 C 0.1319(2) 0.6002(4) 0.40957(19) 0.0415(9) Uani 1 1 d . . . . .
C33 C 0.0735(3) 0.6898(4) 0.3820(2) 0.0579(12) Uani 1 1 d . . . . .
H33 H 0.0651 0.7569 0.4055 0.069 Uiso 1 1 calc R . . . .
C34 C 0.0282(3) 0.6793(5) 0.3200(3) 0.0718(15) Uani 1 1 d . . . . .
H34 H -0.0110 0.7390 0.3016 0.086 Uiso 1 1 calc R . . . .
C35 C 0.0412(3) 0.5801(6) 0.2854(2) 0.0731(16) Uani 1 1 d . . . . .
H35 H 0.0116 0.5741 0.2433 0.088 Uiso 1 1 calc R . . . .
C36 C 0.0972(3) 0.4905(6) 0.3124(2) 0.0637(14) Uani 1 1 d . . . . .
H36 H 0.1043 0.4225 0.2888 0.076 Uiso 1 1 calc R . . . .
C37 C 0.1435(3) 0.4998(5) 0.3743(2) 0.0498(11) Uani 1 1 d . . . . .
H37 H 0.1822 0.4391 0.3923 0.060 Uiso 1 1 calc R . . . .
C38 C 0.1285(2) 0.6537(4) 0.53331(19) 0.0420(9) Uani 1 1 d . . . . .
C39 C 0.1003(3) 0.7761(5) 0.5354(2) 0.0599(13) Uani 1 1 d . . . . .
H39 H 0.1177 0.8418 0.5160 0.072 Uiso 1 1 calc R . . . .
C40 C 0.0464(3) 0.8004(5) 0.5662(3) 0.0715(15) Uani 1 1 d . . . . .
H40 H 0.0279 0.8823 0.5674 0.086 Uiso 1 1 calc R . . . .
C41 C 0.0204(3) 0.7047(6) 0.5948(3) 0.0708(15) Uani 1 1 d . . . . .
H41 H -0.0160 0.7215 0.6153 0.085 Uiso 1 1 calc R . . . .
C42 C 0.0478(3) 0.5839(5) 0.5934(3) 0.0688(15) Uani 1 1 d . . . . .
H42 H 0.0304 0.5191 0.6134 0.083 Uiso 1 1 calc R . . . .
C43 C 0.1012(3) 0.5575(5) 0.5624(2) 0.0553(12) Uani 1 1 d . . . . .
H43 H 0.1188 0.4750 0.5611 0.066 Uiso 1 1 calc R . . . .
N3 N 0.2411(2) 0.4909(3) 0.51008(16) 0.0453(8) Uani 1 1 d . . . . .
P1 P 0.19348(6) 0.61817(10) 0.48954(5) 0.0384(3) Uani 1 1 d . . . . .
P2 P 0.30363(6) 0.42224(10) 0.56715(5) 0.0404(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.423(6) . ?
C1 C3 1.362(6) . ?
C1 S1 1.724(5) . ?
C2 N1 1.146(6) . ?
C3 C4 1.433(7) . ?
C3 S2 1.734(5) . ?
C4 N2 1.145(6) . ?
C5 C5 1.376(9) 2 ?
C5 C6 1.398(6) . ?
C5 S3 1.743(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.395(6) . ?
C7 C7 1.328(8) 2 ?
C7 H7 0.9300 . ?
S1 Mo1 2.3985(11) . ?
S2 Mo1 2.3965(12) . ?
S3 Mo1 2.3620(12) . ?
Mo1 S1 2.3984(11) 2 ?
Mo1 S2 2.3964(12) 2 ?
Mo1 S3 2.3620(12) 2 ?
C8 C9 1.369(6) . ?
C8 C13 1.389(6) . ?
C8 P2 1.789(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.392(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.355(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.352(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.381(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.384(6) . ?
C14 C19 1.390(6) . ?
C14 P2 1.795(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.389(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.375(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.355(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.387(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.385(7) . ?
C20 C25 1.387(6) . ?
C20 P2 1.799(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.383(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.358(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.357(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.386(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.383(6) . ?
C26 C31 1.384(6) . ?
C26 P1 1.805(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.385(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.359(8) . ?
C29 H29 0.9300 . ?
C29 C30 1.380(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.399(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.389(6) . ?
C32 C37 1.387(6) . ?
C32 P1 1.796(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.378(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.376(8) . ?
C35 H35 0.9300 . ?
C35 C36 1.361(8) . ?
C36 H36 0.9300 . ?
C36 C37 1.379(6) . ?
C37 H37 0.9300 . ?
C38 C39 1.394(6) . ?
C38 C43 1.385(6) . ?
C38 P1 1.795(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.384(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.363(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.371(8) . ?
C42 H42 0.9300 . ?
C42 C43 1.384(7) . ?
C43 H43 0.9300 . ?
N3 P1 1.575(3) . ?
N3 P2 1.578(3) . ?

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
C2 C1 S1 117.3(4) . . ?
C3 C1 C2 121.5(5) . . ?
C3 C1 S1 121.2(3) . . ?
N1 C2 C1 177.7(6) . . ?
C1 C3 C4 122.2(4) . . ?
C1 C3 S2 121.3(3) . . ?
C4 C3 S2 116.5(4) . . ?
N2 C4 C3 178.5(6) . . ?
C5 C5 C6 119.8(3) 2 . ?
C5 C5 S3 119.40(14) 2 . ?
C6 C5 S3 120.8(3) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 C5 119.1(4) . . ?
C7 C6 H6 120.4 . . ?
C6 C7 H7 119.5 . . ?
C7 C7 C6 121.1(3) 2 . ?
C7 C7 H7 119.5 2 . ?
C1 S1 Mo1 107.72(16) . . ?
C3 S2 Mo1 107.45(16) . . ?
C5 S3 Mo1 109.78(15) . . ?
S1 Mo1 S1 115.29(6) 2 . ?
S2 Mo1 S1 82.31(4) . . ?
S2 Mo1 S1 82.31(4) 2 2 ?
S2 Mo1 S1 83.38(4) 2 . ?
S2 Mo1 S1 83.38(4) . 2 ?
S2 Mo1 S2 153.07(6) 2 . ?
S3 Mo1 S1 151.40(4) . 2 ?
S3 Mo1 S1 151.40(4) 2 . ?
S3 Mo1 S1 86.10(4) 2 2 ?
S3 Mo1 S1 86.10(4) . . ?
S3 Mo1 S2 119.87(4) . . ?
S3 Mo1 S2 81.62(4) . 2 ?
S3 Mo1 S2 119.87(4) 2 2 ?
S3 Mo1 S2 81.62(4) 2 . ?
S3 Mo1 S3 81.63(6) 2 . ?
C9 C8 C13 118.9(4) . . ?
C9 C8 P2 120.5(3) . . ?
C13 C8 P2 120.6(3) . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.6(5) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.9(5) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(5) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(5) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 H13 119.9 . . ?
C12 C13 C8 120.2(5) . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C19 118.9(5) . . ?
C15 C14 P2 119.1(4) . . ?
C19 C14 P2 121.7(4) . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(5) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.9(6) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.3(6) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.6(6) . . ?
C19 C18 H18 119.7 . . ?
C14 C19 H19 120.0 . . ?
C18 C19 C14 119.9(5) . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C25 118.5(4) . . ?
C21 C20 P2 121.8(4) . . ?
C25 C20 P2 119.2(4) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(5) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.5(5) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.6(5) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(5) . . ?
C25 C24 H24 120.0 . . ?
C20 C25 H25 119.8 . . ?
C24 C25 C20 120.3(5) . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C31 119.4(4) . . ?
C27 C26 P1 120.3(3) . . ?
C31 C26 P1 120.3(4) . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.2(5) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.7(5) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0(5) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0(5) . . ?
C31 C30 H30 120.0 . . ?
C26 C31 C30 119.7(5) . . ?
C26 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C33 C32 P1 119.8(3) . . ?
C37 C32 C33 119.5(4) . . ?
C37 C32 P1 120.7(3) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.1(5) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.7(5) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.5(5) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.6(5) . . ?
C37 C36 H36 119.7 . . ?
C32 C37 H37 120.2 . . ?
C36 C37 C32 119.5(4) . . ?
C36 C37 H37 120.2 . . ?
C39 C38 P1 121.1(3) . . ?
C43 C38 C39 118.5(4) . . ?
C43 C38 P1 120.2(3) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.4(5) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.3(5) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.0(5) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C43 120.5(5) . . ?
C43 C42 H42 119.7 . . ?
C38 C43 H43 119.9 . . ?
C42 C43 C38 120.2(5) . . ?
C42 C43 H43 119.9 . . ?
P1 N3 P2 143.1(2) . . ?
C32 P1 C26 106.80(19) . . ?
C38 P1 C26 106.01(19) . . ?
C38 P1 C32 107.30(19) . . ?
N3 P1 C26 115.80(19) . . ?
N3 P1 C32 107.29(19) . . ?
N3 P1 C38 113.2(2) . . ?
C8 P2 C14 106.8(2) . . ?
C8 P2 C20 107.2(2) . . ?
C14 P2 C20 108.5(2) . . ?
N3 P2 C8 109.84(19) . . ?
N3 P2 C14 110.4(2) . . ?
N3 P2 C20 113.8(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C3 S2 Mo1 -2.1(4) . . . . ?
C2 C1 C3 C4 2.7(7) . . . . ?
C2 C1 C3 S2 -176.6(4) . . . . ?
C2 C1 S1 Mo1 178.5(3) . . . . ?
C3 C1 S1 Mo1 1.2(4) . . . . ?
C4 C3 S2 Mo1 178.6(3) . . . . ?
C5 C5 C6 C7 0.2(8) 2 . . . ?
C5 C5 S3 Mo1 0.4(6) 2 . . . ?
C5 C6 C7 C7 -0.1(9) . . . 2 ?
C6 C5 S3 Mo1 -179.7(4) . . . . ?
S1 C1 C3 C4 179.9(3) . . . . ?
S1 C1 C3 S2 0.6(5) . . . . ?
S3 C5 C6 C7 -179.6(4) . . . . ?
C8 C9 C10 C11 -0.6(11) . . . . ?
C9 C8 C13 C12 0.9(8) . . . . ?
C9 C8 P2 C14 123.1(4) . . . . ?
C9 C8 P2 C20 -120.7(4) . . . . ?
C9 C8 P2 N3 3.4(5) . . . . ?
C9 C10 C11 C12 1.0(11) . . . . ?
C10 C11 C12 C13 -0.4(10) . . . . ?
C11 C12 C13 C8 -0.5(9) . . . . ?
C13 C8 C9 C10 -0.4(8) . . . . ?
C13 C8 P2 C14 -54.9(4) . . . . ?
C13 C8 P2 C20 61.3(4) . . . . ?
C13 C8 P2 N3 -174.6(4) . . . . ?
C14 C15 C16 C17 -3.2(10) . . . . ?
C15 C14 C19 C18 -0.8(9) . . . . ?
C15 C14 P2 C8 -96.2(4) . . . . ?
C15 C14 P2 C20 148.6(4) . . . . ?
C15 C14 P2 N3 23.2(5) . . . . ?
C15 C16 C17 C18 -0.3(12) . . . . ?
C16 C17 C18 C19 3.2(13) . . . . ?
C17 C18 C19 C14 -2.7(11) . . . . ?
C19 C14 C15 C16 3.7(8) . . . . ?
C19 C14 P2 C8 77.8(5) . . . . ?
C19 C14 P2 C20 -37.5(5) . . . . ?
C19 C14 P2 N3 -162.9(4) . . . . ?
C20 C21 C22 C23 0.6(11) . . . . ?
C21 C20 C25 C24 -0.8(8) . . . . ?
C21 C20 P2 C8 -155.3(4) . . . . ?
C21 C20 P2 C14 -40.3(5) . . . . ?
C21 C20 P2 N3 83.0(5) . . . . ?
C21 C22 C23 C24 -1.0(11) . . . . ?
C22 C23 C24 C25 0.5(10) . . . . ?
C23 C24 C25 C20 0.4(9) . . . . ?
C25 C20 C21 C22 0.3(9) . . . . ?
C25 C20 P2 C8 32.0(4) . . . . ?
C25 C20 P2 C14 147.0(4) . . . . ?
C25 C20 P2 N3 -89.7(4) . . . . ?
C26 C27 C28 C29 0.5(7) . . . . ?
C27 C26 C31 C30 1.1(7) . . . . ?
C27 C26 P1 C32 -18.6(4) . . . . ?
C27 C26 P1 C38 -132.8(3) . . . . ?
C27 C26 P1 N3 100.8(4) . . . . ?
C27 C28 C29 C30 0.0(8) . . . . ?
C28 C29 C30 C31 0.0(8) . . . . ?
C29 C30 C31 C26 -0.5(8) . . . . ?
C31 C26 C27 C28 -1.1(6) . . . . ?
C31 C26 P1 C32 159.7(4) . . . . ?
C31 C26 P1 C38 45.5(4) . . . . ?
C31 C26 P1 N3 -80.9(4) . . . . ?
C32 C33 C34 C35 -0.3(8) . . . . ?
C33 C32 C37 C36 0.2(7) . . . . ?
C33 C32 P1 C26 -65.8(4) . . . . ?
C33 C32 P1 C38 47.5(4) . . . . ?
C33 C32 P1 N3 169.5(4) . . . . ?
C33 C34 C35 C36 1.6(9) . . . . ?
C34 C35 C36 C37 -2.0(9) . . . . ?
C35 C36 C37 C32 1.1(8) . . . . ?
C37 C32 C33 C34 -0.6(7) . . . . ?
C37 C32 P1 C26 112.2(4) . . . . ?
C37 C32 P1 C38 -134.5(4) . . . . ?
C37 C32 P1 N3 -12.5(4) . . . . ?
C38 C39 C40 C41 0.0(9) . . . . ?
C39 C38 C43 C42 -0.8(7) . . . . ?
C39 C38 P1 C26 32.7(4) . . . . ?
C39 C38 P1 C32 -81.1(4) . . . . ?
C39 C38 P1 N3 160.7(4) . . . . ?
C39 C40 C41 C42 0.3(9) . . . . ?
C40 C41 C42 C43 -0.8(9) . . . . ?
C41 C42 C43 C38 1.0(8) . . . . ?
C43 C38 C39 C40 0.3(7) . . . . ?
C43 C38 P1 C26 -151.6(4) . . . . ?
C43 C38 P1 C32 94.6(4) . . . . ?
C43 C38 P1 N3 -23.6(4) . . . . ?
P1 C26 C27 C28 177.3(3) . . . . ?
P1 C26 C31 C30 -177.3(4) . . . . ?
P1 C32 C33 C34 177.4(4) . . . . ?
P1 C32 C37 C36 -177.8(4) . . . . ?
P1 C38 C39 C40 176.1(4) . . . . ?
P1 C38 C43 C42 -176.6(4) . . . . ?
P1 N3 P2 C8 -130.9(4) . . . . ?
P1 N3 P2 C14 111.6(4) . . . . ?
P1 N3 P2 C20 -10.7(5) . . . . ?
P2 C8 C9 C10 -178.4(5) . . . . ?
P2 C8 C13 C12 179.0(4) . . . . ?
P2 C14 C15 C16 177.8(5) . . . . ?
P2 C14 C19 C18 -174.7(5) . . . . ?
P2 C20 C21 C22 -172.4(5) . . . . ?
P2 C20 C25 C24 172.1(4) . . . . ?
P2 N3 P1 C26 61.9(5) . . . . ?
P2 N3 P1 C32 -178.9(4) . . . . ?
P2 N3 P1 C38 -60.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Wmercaptophenolate
_database_code_depnum_ccdc_archive 'CCDC 1538379'
_audit_update_record             
;
2017-03-16 deposited with the CCDC.
2017-07-31 downloaded from the CCDC.
;
_audit_creation_date             2016-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.12.26 svn.r3119 for OlexSys, GUI svn.r4975)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C14 H4 N4 O S5 W, 2(C24 H20 P)'
_chemical_formula_sum            'C62 H44 N4 O P2 S5 W'
_chemical_formula_weight         1267.10
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.598(4)
_cell_length_b                   14.966(6)
_cell_length_c                   17.006(7)
_cell_angle_alpha                76.159(13)
_cell_angle_beta                 66.478(7)
_cell_angle_gamma                63.077(7)
_cell_volume                     2822.2(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1476
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.61
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.736
_shelx_estimated_absorpt_T_min   0.604
_exptl_absorpt_coefficient_mu    2.334
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1002 before and 0.0673 after correction.
The Ratio of minimum to maximum transmission is 0.7368.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1431
_diffrn_reflns_av_unetI/netI     0.1917
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28764
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.862
_diffrn_reflns_theta_min         1.309
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source_type              'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4738
_reflns_number_total             10694
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2014.7-1 (Bruker-Axs,2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         1.333
_refine_diff_density_min         -2.452
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         10694
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.2080
_refine_ls_R_factor_gt           0.0947
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1293P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2125
_refine_ls_wR_factor_ref         0.2751
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 S5A-C9 = S5B-C14
 1.68 with sigma of 0.02
 S5A-C9 = S5B-C14
 1.7 with sigma of 0.02
 O1A-C14 \\sim O1B-C9
 with sigma of 0.02
 S5A-C9 \\sim S5B-C14
 with sigma of 0.02
 W1-O1B \\sim W1-O1A
 with sigma of 0.02
 W1-S5A \\sim W1-S5B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(W1) = Uanis(S5A) = Uanis(O1B) = Uanis(S5B) = Uanis(O1A) = Uanis(C9) =
Uanis(C14) = Uanis(C13) = Uanis(C12) = Uanis(C11) = Uanis(C10)
Uanis(C27) = Uanis(C32) = Uanis(C31) = Uanis(C30) = Uanis(C29) = Uanis(C28)
Uanis(C51) = Uanis(C56) = Uanis(C55) = Uanis(C54) = Uanis(C53) = Uanis(C52)
4. Others
 Sof(S5B)=Sof(O1B)=1-FVAR(1)
 Sof(S5A)=Sof(O1A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C12(H12), C11(H11), C10(H10), C40(H40), C41(H41), C42(H42),
 C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C52(H52),
  C53(H53), C54(H54), C55(H55), C56(H56), C58(H58), C59(H59), C60(H60),
 C61(H61), C62(H62), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22),
  C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30),
 C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38)
5.b Fitted hexagon refined as free rotating group:
 C14(C13,C12,C11,C10,C9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5446(15) 0.9772(12) 0.2619(11) 0.065(4) Uani 1 1 d . . . . .
C2 C 0.5126(19) 1.0666(15) 0.2965(13) 0.089(6) Uani 1 1 d . . . . .
C3 C 0.6167(14) 0.9546(12) 0.1810(11) 0.060(4) Uani 1 1 d . . . . .
C4 C 0.6600(15) 1.0282(13) 0.1224(13) 0.071(5) Uani 1 1 d . . . . .
C5 C 0.7528(13) 0.5447(12) 0.3217(12) 0.065(4) Uani 1 1 d . . . . .
C6 C 0.8092(15) 0.4719(14) 0.3750(14) 0.073(5) Uani 1 1 d . . . . .
C7 C 0.7839(15) 0.5248(13) 0.2366(13) 0.078(5) Uani 1 1 d . . . . .
C8 C 0.8779(15) 0.4315(14) 0.2045(14) 0.087(6) Uani 1 1 d . . . . .
C14 C 0.3313(7) 0.7309(8) 0.2911(6) 0.0585(3) Uani 1 1 d D . . . .
C13 C 0.2374(8) 0.7079(7) 0.3477(4) 0.0585(3) Uani 1 1 d G . . A .
H13 H 0.2340 0.6846 0.4042 0.070 Uiso 1 1 calc R . . . .
C12 C 0.1488(7) 0.7196(8) 0.3198(5) 0.0585(3) Uani 1 1 d G . . A .
H12 H 0.0860 0.7042 0.3576 0.070 Uiso 1 1 calc R . . . .
C11 C 0.1540(7) 0.7543(8) 0.2354(5) 0.0585(3) Uani 1 1 d G . . A .
H11 H 0.0948 0.7622 0.2167 0.070 Uiso 1 1 calc R . . . .
C10 C 0.2479(8) 0.7774(8) 0.1788(4) 0.0585(3) Uani 1 1 d G . . A .
H10 H 0.2514 0.8006 0.1223 0.070 Uiso 1 1 calc R . . . .
C9 C 0.3365(7) 0.7656(8) 0.2067(5) 0.0585(3) Uani 1 1 d DG . . A .
N1 N 0.4909(19) 1.1398(14) 0.3227(14) 0.123(7) Uani 1 1 d . . . . .
N2 N 0.6874(15) 1.0855(13) 0.0752(13) 0.101(6) Uani 1 1 d . . . . .
N3 N 0.8522(16) 0.4143(12) 0.4239(13) 0.101(6) Uani 1 1 d . . . . .
N4 N 0.9530(17) 0.3613(13) 0.1742(14) 0.131(8) Uani 1 1 d . . . . .
S5A S 0.4665(6) 0.7762(6) 0.1537(5) 0.0585(3) Uani 0.574(11) 1 d D . P A 1
O1A O 0.4071(16) 0.7096(17) 0.3296(11) 0.0585(3) Uani 0.574(11) 1 d D . P A 1
S5B S 0.3981(9) 0.7260(9) 0.3506(6) 0.0585(3) Uani 0.426(11) 1 d D . P A 2
O1B O 0.4283(19) 0.7894(19) 0.1876(16) 0.0585(3) Uani 0.426(11) 1 d D . P A 2
S1 S 0.4939(4) 0.8873(3) 0.3313(3) 0.0734(12) Uani 1 1 d . . . . .
S2 S 0.6615(4) 0.8424(3) 0.1411(3) 0.0709(12) Uani 1 1 d . . . . .
S3 S 0.6446(4) 0.6589(3) 0.3580(3) 0.0712(12) Uani 1 1 d . . . . .
S4 S 0.7121(4) 0.6137(3) 0.1682(3) 0.0715(12) Uani 1 1 d . . . . .
W1 W 0.56061(6) 0.75015(5) 0.24990(4) 0.0585(3) Uani 1 1 d D . . . .
C39 C 0.7360(14) 0.2407(13) 0.3403(11) 0.065(4) Uani 1 1 d . . . . .
C40 C 0.6932(14) 0.3122(13) 0.2777(12) 0.071(5) Uani 1 1 d . . . . .
H40 H 0.7285 0.2983 0.2201 0.086 Uiso 1 1 calc R . . . .
C41 C 0.5996(15) 0.4024(14) 0.3014(15) 0.083(6) Uani 1 1 d . . . . .
H41 H 0.5700 0.4482 0.2604 0.099 Uiso 1 1 calc R . . . .
C42 C 0.5507(17) 0.4240(16) 0.3858(16) 0.090(6) Uani 1 1 d . . . . .
H42 H 0.4868 0.4846 0.4013 0.108 Uiso 1 1 calc R . . . .
C43 C 0.592(2) 0.3609(18) 0.4469(15) 0.095(6) Uani 1 1 d . . . . .
H43 H 0.5594 0.3787 0.5033 0.115 Uiso 1 1 calc R . . . .
C44 C 0.6847(19) 0.2669(16) 0.4239(12) 0.087(6) Uani 1 1 d . . . . .
H44 H 0.7120 0.2216 0.4661 0.104 Uiso 1 1 calc R . . . .
C45 C 0.9598(14) 0.0939(12) 0.3597(9) 0.056(4) Uani 1 1 d . . . . .
C46 C 0.9662(16) 0.1693(14) 0.3877(11) 0.070(5) Uani 1 1 d . . . . .
H46 H 0.9112 0.2349 0.3850 0.085 Uiso 1 1 calc R . . . .
C47 C 1.0519(19) 0.1491(15) 0.4194(12) 0.083(5) Uani 1 1 d . . . . .
H47 H 1.0543 0.2008 0.4389 0.100 Uiso 1 1 calc R . . . .
C48 C 1.1364(18) 0.051(2) 0.4231(14) 0.096(7) Uani 1 1 d . . . . .
H48 H 1.1961 0.0375 0.4438 0.115 Uiso 1 1 calc R . . . .
C49 C 1.1290(16) -0.0225(15) 0.3954(11) 0.079(5) Uani 1 1 d . . . . .
H49 H 1.1843 -0.0880 0.3978 0.094 Uiso 1 1 calc R . . . .
C50 C 1.0421(15) -0.0035(14) 0.3640(11) 0.074(5) Uani 1 1 d . . . . .
H50 H 1.0385 -0.0555 0.3458 0.089 Uiso 1 1 calc R . . . .
C51 C 0.7926(18) 0.0282(15) 0.3499(13) 0.090(2) Uani 1 1 d . . . . .
C52 C 0.7003(17) 0.0350(15) 0.4255(13) 0.090(2) Uani 1 1 d . . . . .
H52 H 0.6619 0.0925 0.4556 0.108 Uiso 1 1 calc R . . . .
C53 C 0.6657(17) -0.0417(14) 0.4559(14) 0.090(2) Uani 1 1 d . . . . .
H53 H 0.6064 -0.0379 0.5087 0.108 Uiso 1 1 calc R . . . .
C54 C 0.7145(17) -0.1236(15) 0.4117(13) 0.090(2) Uani 1 1 d . . . . .
H54 H 0.6882 -0.1750 0.4336 0.108 Uiso 1 1 calc R . . . .
C55 C 0.8016(17) -0.1308(15) 0.3356(13) 0.090(2) Uani 1 1 d . . . . .
H55 H 0.8326 -0.1868 0.3049 0.108 Uiso 1 1 calc R . . . .
C56 C 0.8481(17) -0.0561(14) 0.3005(13) 0.090(2) Uani 1 1 d . . . . .
H56 H 0.9101 -0.0621 0.2490 0.108 Uiso 1 1 calc R . . . .
C57 C 0.9230(13) 0.1199(12) 0.1964(9) 0.058(4) Uani 1 1 d . . . . .
C58 C 0.8690(14) 0.1155(12) 0.1441(11) 0.069(5) Uani 1 1 d . . . . .
H58 H 0.7958 0.1127 0.1677 0.083 Uiso 1 1 calc R . . . .
C59 C 0.9264(18) 0.1154(16) 0.0558(12) 0.095(6) Uani 1 1 d . . . . .
H59 H 0.8909 0.1130 0.0201 0.114 Uiso 1 1 calc R . . . .
C60 C 1.0359(17) 0.1190(14) 0.0202(12) 0.082(5) Uani 1 1 d . . . . .
H60 H 1.0742 0.1180 -0.0390 0.099 Uiso 1 1 calc R . . . .
C61 C 1.0862(15) 0.1238(13) 0.0722(11) 0.076(5) Uani 1 1 d . . . . .
H61 H 1.1598 0.1257 0.0482 0.091 Uiso 1 1 calc R . . . .
C62 C 1.0318(14) 0.1260(13) 0.1594(10) 0.067(4) Uani 1 1 d . . . . .
H62 H 1.0671 0.1316 0.1938 0.080 Uiso 1 1 calc R . . . .
P2 P 0.8523(4) 0.1223(3) 0.3103(3) 0.0606(11) Uani 1 1 d . . . . .
C15 C 0.2400(14) 1.3792(11) 0.3032(10) 0.059(4) Uani 1 1 d . . . . .
C16 C 0.1290(15) 1.3848(12) 0.3560(11) 0.071(5) Uani 1 1 d . . . . .
H16 H 0.0765 1.3879 0.3323 0.086 Uiso 1 1 calc R . . . .
C17 C 0.0975(16) 1.3859(14) 0.4430(12) 0.078(5) Uani 1 1 d . . . . .
H17 H 0.0226 1.3903 0.4774 0.094 Uiso 1 1 calc R . . . .
C18 C 0.1705(17) 1.3808(13) 0.4812(12) 0.078(5) Uani 1 1 d . . . . .
H18 H 0.1472 1.3803 0.5406 0.093 Uiso 1 1 calc R . . . .
C19 C 0.2796(17) 1.3763(14) 0.4295(13) 0.079(5) Uani 1 1 d . . . . .
H19 H 0.3309 1.3727 0.4545 0.095 Uiso 1 1 calc R . . . .
C20 C 0.3154(14) 1.3771(12) 0.3408(12) 0.070(5) Uani 1 1 d . . . . .
H20 H 0.3890 1.3761 0.3068 0.084 Uiso 1 1 calc R . . . .
C21 C 0.4143(13) 1.4060(13) 0.1404(10) 0.063(4) Uani 1 1 d . . . . .
C22 C 0.3995(17) 1.5049(15) 0.1379(12) 0.082(5) Uani 1 1 d . . . . .
H22 H 0.3257 1.5560 0.1578 0.098 Uiso 1 1 calc R . . . .
C23 C 0.5022(18) 1.5236(16) 0.1036(11) 0.082(5) Uani 1 1 d . . . . .
H23 H 0.4978 1.5883 0.0993 0.098 Uiso 1 1 calc R . . . .
C24 C 0.6060(15) 1.4464(18) 0.0774(12) 0.084(6) Uani 1 1 d . . . . .
H24 H 0.6726 1.4602 0.0556 0.101 Uiso 1 1 calc R . . . .
C25 C 0.6218(17) 1.3493(16) 0.0802(11) 0.084(6) Uani 1 1 d . . . . .
H25 H 0.6963 1.2989 0.0607 0.100 Uiso 1 1 calc R . . . .
C26 C 0.5249(15) 1.3288(13) 0.1127(10) 0.070(5) Uani 1 1 d . . . . .
H26 H 0.5322 1.2631 0.1164 0.084 Uiso 1 1 calc R . . . .
C27 C 0.1729(17) 1.4720(15) 0.1514(14) 0.092(3) Uani 1 1 d . . . . .
C28 C 0.0942(17) 1.5551(15) 0.1948(14) 0.092(3) Uani 1 1 d . . . . .
H28 H 0.0997 1.5620 0.2456 0.110 Uiso 1 1 calc R . . . .
C29 C 0.0032(17) 1.6325(15) 0.1654(14) 0.092(3) Uani 1 1 d . . . . .
H29 H -0.0534 1.6869 0.1976 0.110 Uiso 1 1 calc R . . . .
C30 C 0.0034(17) 1.6225(15) 0.0875(13) 0.092(3) Uani 1 1 d . . . . .
H30 H -0.0497 1.6744 0.0637 0.110 Uiso 1 1 calc R . . . .
C31 C 0.0780(17) 1.5401(15) 0.0445(14) 0.092(3) Uani 1 1 d . . . . .
H31 H 0.0732 1.5343 -0.0070 0.110 Uiso 1 1 calc R . . . .
C32 C 0.1604(17) 1.4649(15) 0.0752(14) 0.092(3) Uani 1 1 d . . . . .
H32 H 0.2097 1.4073 0.0453 0.110 Uiso 1 1 calc R . . . .
C33 C 0.3169(13) 1.2574(12) 0.1590(10) 0.063(4) Uani 1 1 d . . . . .
C34 C 0.3741(16) 1.2341(14) 0.0750(12) 0.081(5) Uani 1 1 d . . . . .
H34 H 0.3982 1.2792 0.0324 0.098 Uiso 1 1 calc R . . . .
C35 C 0.3952(16) 1.1394(16) 0.0556(13) 0.081(5) Uani 1 1 d . . . . .
H35 H 0.4349 1.1217 -0.0010 0.097 Uiso 1 1 calc R . . . .
C36 C 0.3603(18) 1.0742(14) 0.1154(15) 0.085(6) Uani 1 1 d . . . . .
H36 H 0.3742 1.0130 0.0998 0.102 Uiso 1 1 calc R . . . .
C37 C 0.3040(17) 1.0965(15) 0.1999(14) 0.087(6) Uani 1 1 d . . . . .
H37 H 0.2814 1.0501 0.2416 0.105 Uiso 1 1 calc R . . . .
C38 C 0.2814(14) 1.1872(12) 0.2225(10) 0.065(4) Uani 1 1 d . . . . .
H38 H 0.2427 1.2029 0.2796 0.078 Uiso 1 1 calc R . . . .
P1 P 0.2854(4) 1.3778(3) 0.1890(3) 0.0610(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.40(2) . ?
C1 C3 1.35(2) . ?
C1 S1 1.764(18) . ?
C2 N1 1.15(2) . ?
C3 C4 1.47(2) . ?
C3 S2 1.715(16) . ?
C4 N2 1.11(2) . ?
C5 C6 1.39(2) . ?
C5 C7 1.40(2) . ?
C5 S3 1.724(17) . ?
C6 N3 1.17(2) . ?
C7 C8 1.44(2) . ?
C7 S4 1.75(2) . ?
C8 N4 1.13(2) . ?
C14 C13 1.3900 . ?
C14 C9 1.3900 . ?
C14 O1A 1.317(18) . ?
C14 S5B 1.579(9) . ?
C13 H13 0.9300 . ?
C13 C12 1.3900 . ?
C12 H12 0.9300 . ?
C12 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C9 1.3900 . ?
C9 S5A 1.696(8) . ?
C9 O1B 1.347(18) . ?
S5A W1 2.320(7) . ?
O1A W1 2.249(17) . ?
S5B W1 2.314(10) . ?
O1B W1 2.229(18) . ?
S1 W1 2.371(5) . ?
S2 W1 2.383(4) . ?
S3 W1 2.369(5) . ?
S4 W1 2.369(4) . ?
C39 C40 1.42(2) . ?
C39 C44 1.37(2) . ?
C39 P2 1.775(17) . ?
C40 H40 0.9300 . ?
C40 C41 1.38(2) . ?
C41 H41 0.9300 . ?
C41 C42 1.37(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.34(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.41(3) . ?
C44 H44 0.9300 . ?
C45 C46 1.37(2) . ?
C45 C50 1.38(2) . ?
C45 P2 1.808(15) . ?
C46 H46 0.9300 . ?
C46 C47 1.36(2) . ?
C47 H47 0.9300 . ?
C47 C48 1.40(3) . ?
C48 H48 0.9300 . ?
C48 C49 1.36(3) . ?
C49 H49 0.9300 . ?
C49 C50 1.37(2) . ?
C50 H50 0.9300 . ?
C51 C52 1.38(3) . ?
C51 C56 1.42(3) . ?
C51 P2 1.801(19) . ?
C52 H52 0.9300 . ?
C52 C53 1.35(2) . ?
C53 H53 0.9300 . ?
C53 C54 1.35(3) . ?
C54 H54 0.9300 . ?
C54 C55 1.35(3) . ?
C55 H55 0.9300 . ?
C55 C56 1.42(2) . ?
C56 H56 0.9300 . ?
C57 C58 1.39(2) . ?
C57 C62 1.39(2) . ?
C57 P2 1.787(15) . ?
C58 H58 0.9300 . ?
C58 C59 1.39(2) . ?
C59 H59 0.9300 . ?
C59 C60 1.39(2) . ?
C60 H60 0.9300 . ?
C60 C61 1.35(2) . ?
C61 H61 0.9300 . ?
C61 C62 1.37(2) . ?
C62 H62 0.9300 . ?
C15 C16 1.39(2) . ?
C15 C20 1.39(2) . ?
C15 P1 1.791(16) . ?
C16 H16 0.9300 . ?
C16 C17 1.37(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.35(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.37(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.39(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.39(2) . ?
C21 C26 1.39(2) . ?
C21 P1 1.811(16) . ?
C22 H22 0.9300 . ?
C22 C23 1.41(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.34(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.36(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.36(2) . ?
C26 H26 0.9300 . ?
C27 C28 1.36(3) . ?
C27 C32 1.41(3) . ?
C27 P1 1.770(19) . ?
C28 H28 0.9300 . ?
C28 C29 1.43(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.37(2) . ?
C30 H30 0.9300 . ?
C30 C31 1.34(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.36(2) . ?
C32 H32 0.9300 . ?
C33 C34 1.37(2) . ?
C33 C38 1.42(2) . ?
C33 P1 1.806(16) . ?
C34 H34 0.9300 . ?
C34 C35 1.41(2) . ?
C35 H35 0.9300 . ?
C35 C36 1.33(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.37(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.36(2) . ?
C38 H38 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
C2 C1 S1 117.3(15) . . ?
C3 C1 C2 123.7(17) . . ?
C3 C1 S1 118.9(13) . . ?
N1 C2 C1 177(3) . . ?
C1 C3 C4 119.7(15) . . ?
C1 C3 S2 123.3(13) . . ?
C4 C3 S2 117.0(13) . . ?
N2 C4 C3 175(2) . . ?
C6 C5 C7 119.4(16) . . ?
C6 C5 S3 121.4(15) . . ?
C7 C5 S3 119.3(14) . . ?
N3 C6 C5 176(2) . . ?
C5 C7 C8 119.7(18) . . ?
C5 C7 S4 120.7(13) . . ?
C8 C7 S4 119.6(16) . . ?
N4 C8 C7 176(2) . . ?
C13 C14 C9 120.0 . . ?
C13 C14 S5B 103.9(6) . . ?
C9 C14 S5B 135.1(7) . . ?
O1A C14 C13 109.7(10) . . ?
O1A C14 C9 130.2(10) . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C14 C9 S5A 107.7(6) . . ?
C10 C9 C14 120.0 . . ?
C10 C9 S5A 132.0(6) . . ?
O1B C9 C14 94.8(11) . . ?
O1B C9 C10 144.2(11) . . ?
C9 S5A W1 110.0(4) . . ?
C14 O1A W1 114.7(11) . . ?
C14 S5B W1 101.3(5) . . ?
C9 O1B W1 133.9(15) . . ?
C1 S1 W1 107.6(6) . . ?
C3 S2 W1 107.0(6) . . ?
C5 S3 W1 109.0(7) . . ?
C7 S4 W1 107.6(6) . . ?
S5A W1 S1 116.4(2) . . ?
S5A W1 S2 83.9(2) . . ?
S5A W1 S3 155.2(2) . . ?
S5A W1 S4 85.6(2) . . ?
O1A W1 S5A 76.3(4) . . ?
O1A W1 S1 93.7(5) . . ?
O1A W1 S2 155.9(5) . . ?
O1A W1 S3 86.9(5) . . ?
O1A W1 S4 109.4(6) . . ?
S5B W1 S1 83.6(3) . . ?
S5B W1 S2 155.3(3) . . ?
S5B W1 S3 82.3(3) . . ?
S5B W1 S4 118.0(3) . . ?
O1B W1 S5B 70.8(6) . . ?
O1B W1 S1 106.2(7) . . ?
O1B W1 S2 93.5(6) . . ?
O1B W1 S3 150.3(6) . . ?
O1B W1 S4 98.4(7) . . ?
S1 W1 S2 82.75(16) . . ?
S3 W1 S1 82.39(16) . . ?
S3 W1 S2 116.06(16) . . ?
S4 W1 S1 151.80(16) . . ?
S4 W1 S2 82.28(15) . . ?
S4 W1 S3 82.94(16) . . ?
C40 C39 P2 120.5(13) . . ?
C44 C39 C40 117.6(17) . . ?
C44 C39 P2 122.0(16) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.5(18) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 120.2 . . ?
C42 C41 C40 119.5(19) . . ?
C42 C41 H41 120.2 . . ?
C41 C42 H42 118.9 . . ?
C43 C42 C41 122.3(19) . . ?
C43 C42 H42 118.9 . . ?
C42 C43 H43 120.7 . . ?
C42 C43 C44 119(2) . . ?
C44 C43 H43 120.7 . . ?
C39 C44 C43 121.4(19) . . ?
C39 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C46 C45 C50 119.2(15) . . ?
C46 C45 P2 120.5(13) . . ?
C50 C45 P2 120.1(13) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.7(17) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 119.6 . . ?
C46 C47 C48 120.7(17) . . ?
C48 C47 H47 119.6 . . ?
C47 C48 H48 121.0 . . ?
C49 C48 C47 118.0(17) . . ?
C49 C48 H48 121.0 . . ?
C48 C49 H49 119.0 . . ?
C48 C49 C50 121.9(19) . . ?
C50 C49 H49 119.0 . . ?
C45 C50 H50 120.3 . . ?
C49 C50 C45 119.4(17) . . ?
C49 C50 H50 120.3 . . ?
C52 C51 C56 121.0(18) . . ?
C52 C51 P2 122.5(16) . . ?
C56 C51 P2 116.4(15) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120(2) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 119.1 . . ?
C54 C53 C52 122(2) . . ?
C54 C53 H53 119.1 . . ?
C53 C54 H54 120.1 . . ?
C53 C54 C55 120(2) . . ?
C55 C54 H54 120.1 . . ?
C54 C55 H55 118.8 . . ?
C54 C55 C56 122(2) . . ?
C56 C55 H55 118.8 . . ?
C51 C56 C55 114.9(19) . . ?
C51 C56 H56 122.6 . . ?
C55 C56 H56 122.6 . . ?
C58 C57 C62 119.7(14) . . ?
C58 C57 P2 120.8(12) . . ?
C62 C57 P2 119.5(12) . . ?
C57 C58 H58 120.6 . . ?
C59 C58 C57 118.7(15) . . ?
C59 C58 H58 120.6 . . ?
C58 C59 H59 119.5 . . ?
C60 C59 C58 121.0(18) . . ?
C60 C59 H59 119.5 . . ?
C59 C60 H60 120.4 . . ?
C61 C60 C59 119.2(18) . . ?
C61 C60 H60 120.4 . . ?
C60 C61 H61 119.1 . . ?
C60 C61 C62 121.8(17) . . ?
C62 C61 H61 119.1 . . ?
C57 C62 H62 120.2 . . ?
C61 C62 C57 119.6(15) . . ?
C61 C62 H62 120.2 . . ?
C39 P2 C45 109.9(8) . . ?
C39 P2 C51 108.0(9) . . ?
C39 P2 C57 111.9(8) . . ?
C51 P2 C45 108.4(8) . . ?
C57 P2 C45 108.7(7) . . ?
C57 P2 C51 110.0(9) . . ?
C16 C15 C20 118.6(16) . . ?
C16 C15 P1 121.2(12) . . ?
C20 C15 P1 120.1(13) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.5(16) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 118.5 . . ?
C18 C17 C16 122.9(18) . . ?
C18 C17 H17 118.5 . . ?
C17 C18 H18 121.1 . . ?
C17 C18 C19 117.9(18) . . ?
C19 C18 H18 121.1 . . ?
C18 C19 H19 119.1 . . ?
C18 C19 C20 121.7(17) . . ?
C20 C19 H19 119.1 . . ?
C15 C20 H20 120.3 . . ?
C19 C20 C15 119.3(16) . . ?
C19 C20 H20 120.3 . . ?
C22 C21 C26 121.8(15) . . ?
C22 C21 P1 118.0(13) . . ?
C26 C21 P1 120.0(13) . . ?
C21 C22 H22 121.7 . . ?
C21 C22 C23 116.7(18) . . ?
C23 C22 H22 121.7 . . ?
C22 C23 H23 120.6 . . ?
C24 C23 C22 118.8(18) . . ?
C24 C23 H23 120.6 . . ?
C23 C24 H24 117.4 . . ?
C23 C24 C25 125.2(17) . . ?
C25 C24 H24 117.4 . . ?
C24 C25 H25 121.2 . . ?
C26 C25 C24 117.5(18) . . ?
C26 C25 H25 121.2 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 120.0(17) . . ?
C25 C26 H26 120.0 . . ?
C28 C27 C32 116.5(18) . . ?
C28 C27 P1 121.6(16) . . ?
C32 C27 P1 121.9(17) . . ?
C27 C28 H28 118.7 . . ?
C27 C28 C29 123(2) . . ?
C29 C28 H28 118.7 . . ?
C28 C29 H29 121.7 . . ?
C30 C29 C28 117(2) . . ?
C30 C29 H29 121.7 . . ?
C29 C30 H30 119.1 . . ?
C31 C30 C29 122(2) . . ?
C31 C30 H30 119.1 . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 121(2) . . ?
C32 C31 H31 119.6 . . ?
C27 C32 H32 119.3 . . ?
C31 C32 C27 121(2) . . ?
C31 C32 H32 119.3 . . ?
C34 C33 C38 120.0(16) . . ?
C34 C33 P1 120.2(14) . . ?
C38 C33 P1 119.8(12) . . ?
C33 C34 H34 121.3 . . ?
C33 C34 C35 117.5(18) . . ?
C35 C34 H34 121.3 . . ?
C34 C35 H35 118.9 . . ?
C36 C35 C34 122.3(18) . . ?
C36 C35 H35 118.9 . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.6(18) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.7(19) . . ?
C38 C37 H37 120.1 . . ?
C33 C38 H38 120.0 . . ?
C37 C38 C33 120.0(16) . . ?
C37 C38 H38 120.0 . . ?
C15 P1 C21 108.4(7) . . ?
C15 P1 C33 111.2(7) . . ?
C27 P1 C15 109.4(9) . . ?
C27 P1 C21 108.5(9) . . ?
C27 P1 C33 109.0(9) . . ?
C33 P1 C21 110.3(8) . . ?

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
C1 C3 S2 W1 4.6(15) . . . . ?
C2 C1 C3 C4 -4(2) . . . . ?
C2 C1 C3 S2 176.3(13) . . . . ?
C2 C1 S1 W1 178.6(12) . . . . ?
C3 C1 S1 W1 -5.3(14) . . . . ?
C4 C3 S2 W1 -175.1(11) . . . . ?
C5 C7 S4 W1 -3.9(15) . . . . ?
C6 C5 C7 C8 -3(2) . . . . ?
C6 C5 C7 S4 178.4(12) . . . . ?
C6 C5 S3 W1 -173.8(11) . . . . ?
C7 C5 S3 W1 5.9(14) . . . . ?
C8 C7 S4 W1 177.7(12) . . . . ?
C14 C13 C12 C11 0.0 . . . . ?
C14 C9 S5A W1 -7.9(6) . . . . ?
C14 C9 O1B W1 16(2) . . . . ?
C13 C14 C9 C10 0.0 . . . . ?
C13 C14 C9 S5A -175.0(7) . . . . ?
C13 C14 C9 O1B 171.1(14) . . . . ?
C13 C14 O1A W1 -176.7(8) . . . . ?
C13 C14 S5B W1 174.9(4) . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C11 C10 C9 C14 0.0 . . . . ?
C11 C10 C9 S5A 173.6(9) . . . . ?
C11 C10 C9 O1B -165(2) . . . . ?
C10 C9 S5A W1 177.8(5) . . . . ?
C10 C9 O1B W1 -177.6(8) . . . . ?
C9 C14 C13 C12 0.0 . . . . ?
C9 C14 O1A W1 7(2) . . . . ?
C9 C14 S5B W1 -16.9(11) . . . . ?
S5A C9 O1B W1 -119(5) . . . . ?
O1A C14 C13 C12 -176.9(12) . . . . ?
O1A C14 C9 C10 176.2(16) . . . . ?
O1A C14 C9 S5A 1.1(15) . . . . ?
O1A C14 C9 O1B -12.8(17) . . . . ?
O1A C14 S5B W1 58(5) . . . . ?
S5B C14 C13 C12 170.4(8) . . . . ?
S5B C14 C9 C10 -166.8(11) . . . . ?
S5B C14 C9 S5A 18.2(10) . . . . ?
S5B C14 C9 O1B 4.3(15) . . . . ?
S5B C14 O1A W1 -110(5) . . . . ?
O1B C9 S5A W1 40(3) . . . . ?
S1 C1 C3 C4 -179.8(12) . . . . ?
S1 C1 C3 S2 0.5(19) . . . . ?
S3 C5 C7 C8 177.1(12) . . . . ?
S3 C5 C7 S4 -1.3(19) . . . . ?
C39 C40 C41 C42 2(3) . . . . ?
C40 C39 C44 C43 1(3) . . . . ?
C40 C39 P2 C45 133.6(13) . . . . ?
C40 C39 P2 C51 -108.3(14) . . . . ?
C40 C39 P2 C57 12.9(15) . . . . ?
C40 C41 C42 C43 1(3) . . . . ?
C41 C42 C43 C44 -3(3) . . . . ?
C42 C43 C44 C39 2(3) . . . . ?
C44 C39 C40 C41 -3(2) . . . . ?
C44 C39 P2 C45 -45.9(16) . . . . ?
C44 C39 P2 C51 72.1(16) . . . . ?
C44 C39 P2 C57 -166.7(14) . . . . ?
C45 C46 C47 C48 1(3) . . . . ?
C46 C45 C50 C49 -1(2) . . . . ?
C46 C45 P2 C39 -21.1(15) . . . . ?
C46 C45 P2 C51 -138.9(14) . . . . ?
C46 C45 P2 C57 101.6(14) . . . . ?
C46 C47 C48 C49 -1(3) . . . . ?
C47 C48 C49 C50 0(3) . . . . ?
C48 C49 C50 C45 0(3) . . . . ?
C50 C45 C46 C47 0(2) . . . . ?
C50 C45 P2 C39 163.6(13) . . . . ?
C50 C45 P2 C51 45.8(15) . . . . ?
C50 C45 P2 C57 -73.7(14) . . . . ?
C51 C52 C53 C54 -4(3) . . . . ?
C52 C51 C56 C55 -1(3) . . . . ?
C52 C51 P2 C39 -33(2) . . . . ?
C52 C51 P2 C45 85.6(19) . . . . ?
C52 C51 P2 C57 -155.7(17) . . . . ?
C52 C53 C54 C55 1(3) . . . . ?
C53 C54 C55 C56 2(3) . . . . ?
C54 C55 C56 C51 -2(3) . . . . ?
C56 C51 C52 C53 4(3) . . . . ?
C56 C51 P2 C39 148.6(15) . . . . ?
C56 C51 P2 C45 -92.4(16) . . . . ?
C56 C51 P2 C57 26.3(18) . . . . ?
C57 C58 C59 C60 0(3) . . . . ?
C58 C57 C62 C61 -2(3) . . . . ?
C58 C57 P2 C39 -73.9(15) . . . . ?
C58 C57 P2 C45 164.7(13) . . . . ?
C58 C57 P2 C51 46.1(16) . . . . ?
C58 C59 C60 C61 -1(3) . . . . ?
C59 C60 C61 C62 0(3) . . . . ?
C60 C61 C62 C57 2(3) . . . . ?
C62 C57 C58 C59 1(3) . . . . ?
C62 C57 P2 C39 103.9(14) . . . . ?
C62 C57 P2 C45 -17.6(16) . . . . ?
C62 C57 P2 C51 -136.1(14) . . . . ?
P2 C39 C40 C41 177.2(12) . . . . ?
P2 C39 C44 C43 -179.5(14) . . . . ?
P2 C45 C46 C47 -175.4(13) . . . . ?
P2 C45 C50 C49 174.8(12) . . . . ?
P2 C51 C52 C53 -174.3(15) . . . . ?
P2 C51 C56 C55 177.5(14) . . . . ?
P2 C57 C58 C59 179.0(14) . . . . ?
P2 C57 C62 C61 179.8(13) . . . . ?
C15 C16 C17 C18 -1(3) . . . . ?
C16 C15 C20 C19 3(2) . . . . ?
C16 C15 P1 C21 163.9(13) . . . . ?
C16 C15 P1 C27 45.8(16) . . . . ?
C16 C15 P1 C33 -74.7(15) . . . . ?
C16 C17 C18 C19 1(3) . . . . ?
C17 C18 C19 C20 0(3) . . . . ?
C18 C19 C20 C15 -2(3) . . . . ?
C20 C15 C16 C17 -1(2) . . . . ?
C20 C15 P1 C21 -14.5(15) . . . . ?
C20 C15 P1 C27 -132.7(14) . . . . ?
C20 C15 P1 C33 106.8(13) . . . . ?
C21 C22 C23 C24 -1(3) . . . . ?
C22 C21 C26 C25 -2(3) . . . . ?
C22 C21 P1 C15 -74.2(15) . . . . ?
C22 C21 P1 C27 44.5(16) . . . . ?
C22 C21 P1 C33 163.8(13) . . . . ?
C22 C23 C24 C25 1(3) . . . . ?
C23 C24 C25 C26 0(3) . . . . ?
C24 C25 C26 C21 1(3) . . . . ?
C26 C21 C22 C23 2(3) . . . . ?
C26 C21 P1 C15 101.1(14) . . . . ?
C26 C21 P1 C27 -140.2(15) . . . . ?
C26 C21 P1 C33 -20.8(16) . . . . ?
C27 C28 C29 C30 -4(3) . . . . ?
C28 C27 C32 C31 4(3) . . . . ?
C28 C27 P1 C15 26(2) . . . . ?
C28 C27 P1 C21 -92.1(19) . . . . ?
C28 C27 P1 C33 147.8(17) . . . . ?
C28 C29 C30 C31 6(3) . . . . ?
C29 C30 C31 C32 -3(3) . . . . ?
C30 C31 C32 C27 -2(3) . . . . ?
C32 C27 C28 C29 0(3) . . . . ?
C32 C27 P1 C15 -154.1(17) . . . . ?
C32 C27 P1 C21 87.8(19) . . . . ?
C32 C27 P1 C33 -32(2) . . . . ?
C33 C34 C35 C36 1(3) . . . . ?
C34 C33 C38 C37 0(2) . . . . ?
C34 C33 P1 C15 -167.3(13) . . . . ?
C34 C33 P1 C21 -47.0(16) . . . . ?
C34 C33 P1 C27 72.0(16) . . . . ?
C34 C35 C36 C37 -2(3) . . . . ?
C35 C36 C37 C38 1(3) . . . . ?
C36 C37 C38 C33 -1(3) . . . . ?
C38 C33 C34 C35 0(2) . . . . ?
C38 C33 P1 C15 13.2(15) . . . . ?
C38 C33 P1 C21 133.4(13) . . . . ?
C38 C33 P1 C27 -107.5(14) . . . . ?
P1 C15 C16 C17 -179.9(13) . . . . ?
P1 C15 C20 C19 -178.8(13) . . . . ?
P1 C21 C22 C23 176.9(13) . . . . ?
P1 C21 C26 C25 -176.7(13) . . . . ?
P1 C27 C28 C29 179.5(15) . . . . ?
P1 C27 C32 C31 -176.3(16) . . . . ?
P1 C33 C34 C35 -179.5(13) . . . . ?
P1 C33 C38 C37 179.4(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
