# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_mo_NM501_0m
_database_code_depnum_ccdc_archive 'CCDC 1977110'
loop_
_audit_author_name
_audit_author_address
'Dr. Rajesh G. Gonnade'
;CSIR NATIONAL CHEMICAL LABORATORY PUNE 
India
;
_audit_update_record             
;
2020-01-13 deposited with the CCDC.	2021-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H22 N O2 P S'
_chemical_formula_sum            'C25 H22 N O2 P S'
_chemical_formula_weight         431.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0641(6)
_cell_length_b                   10.8548(6)
_cell_length_c                   11.1095(6)
_cell_angle_alpha                76.414(2)
_cell_angle_beta                 81.176(2)
_cell_angle_gamma                65.105(2)
_cell_volume                     1068.02(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9187
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      32.54

_exptl_crystal_description       PLATE
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_F_000             452
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.249
_shelx_estimated_absorpt_T_min   0.954
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.954
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_process_details   'SADABS (BRUKER, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            71397
_diffrn_reflns_av_unetI/netI     0.0116
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.683
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             5123
_reflns_number_gt                4842
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0358P)²+0.8545P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5123
_refine_ls_number_parameters     276
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0865
_refine_ls_wR_factor_gt          0.0852
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.45778(4) 0.73607(3) 0.95780(3) 0.01522(8) Uani 1 1 d . . . . .
P1 P 0.27924(3) 0.58608(3) 0.71599(3) 0.01274(8) Uani 1 1 d . . . . .
O1 O 0.56436(11) 0.60363(11) 1.01135(10) 0.0221(2) Uani 1 1 d . . . . .
O2 O 0.39784(12) 0.84378(11) 1.02897(10) 0.0235(2) Uani 1 1 d . . . . .
N1 N 0.32586(12) 0.70085(12) 0.92428(10) 0.0142(2) Uani 1 1 d . . . . .
H1N H 0.357(2) 0.620(2) 0.9182(18) 0.026(5) Uiso 1 1 d . . . . .
C1 C 0.25332(14) 0.61446(13) 0.55077(12) 0.0148(2) Uani 1 1 d . . . . .
C2 C 0.35216(15) 0.65688(14) 0.46709(13) 0.0190(3) Uani 1 1 d . . . . .
H2 H 0.4239 0.6752 0.4975 0.023 Uiso 1 1 calc R U . . .
C3 C 0.34588(15) 0.67234(14) 0.33993(13) 0.0205(3) Uani 1 1 d . . . . .
H3 H 0.4125 0.7022 0.2839 0.025 Uiso 1 1 calc R U . . .
C4 C 0.24314(16) 0.64439(14) 0.29488(13) 0.0209(3) Uani 1 1 d . . . . .
H4 H 0.2407 0.6525 0.2081 0.025 Uiso 1 1 calc R U . . .
C5 C 0.14367(18) 0.60457(16) 0.37659(13) 0.0253(3) Uani 1 1 d . . . . .
H5 H 0.0715 0.5875 0.3454 0.030 Uiso 1 1 calc R U . . .
C6 C 0.14816(17) 0.58924(16) 0.50377(13) 0.0219(3) Uani 1 1 d . . . . .
H6 H 0.0795 0.5615 0.5589 0.026 Uiso 1 1 calc R U . . .
C7 C 0.16425(14) 0.49215(14) 0.78976(12) 0.0150(2) Uani 1 1 d . . . . .
C8 C 0.23664(16) 0.34868(15) 0.82179(14) 0.0213(3) Uani 1 1 d . . . . .
H8 H 0.3388 0.3055 0.8012 0.026 Uiso 1 1 calc R U . . .
C9 C 0.16080(18) 0.26811(16) 0.88364(15) 0.0263(3) Uani 1 1 d . . . . .
H9 H 0.2111 0.1705 0.9049 0.032 Uiso 1 1 calc R U . . .
C10 C 0.01210(18) 0.33063(17) 0.91400(13) 0.0244(3) Uani 1 1 d . . . . .
H10 H -0.0396 0.2758 0.9569 0.029 Uiso 1 1 calc R U . . .
C11 C -0.06189(16) 0.47285(17) 0.88205(13) 0.0218(3) Uani 1 1 d . . . . .
H11 H -0.1642 0.5152 0.9026 0.026 Uiso 1 1 calc R U . . .
C12 C 0.01367(15) 0.55390(15) 0.81979(12) 0.0179(3) Uani 1 1 d . . . . .
H12 H -0.0374 0.6514 0.7978 0.021 Uiso 1 1 calc R U . . .
C13 C 0.17182(13) 0.75973(13) 0.75041(12) 0.0131(2) Uani 1 1 d . . . . .
C14 C 0.05382(14) 0.85806(14) 0.68125(12) 0.0169(3) Uani 1 1 d . . . . .
H14 H 0.0256 0.8335 0.6156 0.020 Uiso 1 1 calc R U . . .
C15 C -0.02257(15) 0.99016(14) 0.70639(13) 0.0188(3) Uani 1 1 d . . . . .
H15 H -0.1017 1.0556 0.6581 0.023 Uiso 1 1 calc R U . . .
C16 C 0.01775(15) 1.02599(14) 0.80291(13) 0.0199(3) Uani 1 1 d . . . . .
H16 H -0.0341 1.1165 0.8204 0.024 Uiso 1 1 calc R U . . .
C17 C 0.13265(15) 0.93117(14) 0.87385(12) 0.0171(3) Uani 1 1 d . . . . .
H17 H 0.1585 0.9563 0.9404 0.020 Uiso 1 1 calc R U . . .
C18 C 0.21059(13) 0.79861(13) 0.84767(11) 0.0128(2) Uani 1 1 d . . . . .
C19 C 0.53297(14) 0.79924(14) 0.81541(12) 0.0162(2) Uani 1 1 d . . . . .
C20 C 0.55246(17) 0.92146(15) 0.79958(15) 0.0243(3) Uani 1 1 d . . . . .
H20 H 0.5217 0.9740 0.8636 0.029 Uiso 1 1 calc R U . . .
C21 C 0.61798(18) 0.96530(17) 0.68801(17) 0.0307(4) Uani 1 1 d . . . . .
H21 H 0.6319 1.0487 0.6764 0.037 Uiso 1 1 calc R U . . .
C22 C 0.66357(16) 0.89007(18) 0.59327(15) 0.0280(3) Uani 1 1 d . . . . .
C23 C 0.64298(17) 0.76754(17) 0.61198(14) 0.0262(3) Uani 1 1 d . . . . .
H23 H 0.6739 0.7148 0.5481 0.031 Uiso 1 1 calc R U . . .
C24 C 0.57808(16) 0.72146(15) 0.72250(13) 0.0210(3) Uani 1 1 d . . . . .
H24 H 0.5647 0.6378 0.7344 0.025 Uiso 1 1 calc R U . . .
C25 C 0.7341(2) 0.9387(2) 0.47229(18) 0.0418(5) Uani 1 1 d . . . . .
H25A H 0.6677 0.9670 0.4057 0.063 Uiso 1 1 calc R U . . .
H25B H 0.8264 0.8632 0.4530 0.063 Uiso 1 1 calc R U . . .
H25C H 0.7541 1.0175 0.4796 0.063 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.4318(11) . ?
S1 O1 1.4377(10) . ?
S1 N1 1.6412(11) . ?
S1 C19 1.7621(14) . ?
P1 C1 1.8291(13) . ?
P1 C7 1.8331(13) . ?
P1 C13 1.8341(13) . ?
N1 C18 1.4278(16) . ?
N1 H1N 0.81(2) . ?
C1 C6 1.3957(19) . ?
C1 C2 1.4024(18) . ?
C2 C3 1.3911(19) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.3889(19) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.3953(19) . ?
C7 C12 1.3971(19) . ?
C8 C9 1.392(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.3953(19) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.4026(17) . ?
C13 C18 1.4072(17) . ?
C14 C15 1.3854(19) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.3835(19) . ?
C16 H16 0.9500 . ?
C17 C18 1.3953(18) . ?
C17 H17 0.9500 . ?
C19 C24 1.388(2) . ?
C19 C20 1.3887(19) . ?
C20 C21 1.391(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.394(2) . ?
C22 C25 1.509(2) . ?
C23 C24 1.387(2) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 O1 118.84(6) . . ?
O2 S1 N1 109.82(6) . . ?
O1 S1 N1 104.11(6) . . ?
O2 S1 C19 107.92(6) . . ?
O1 S1 C19 109.00(6) . . ?
N1 S1 C19 106.51(6) . . ?
C1 P1 C7 103.14(6) . . ?
C1 P1 C13 101.74(6) . . ?
C7 P1 C13 102.79(6) . . ?
C18 N1 S1 122.77(9) . . ?
C18 N1 H1N 117.7(14) . . ?
S1 N1 H1N 110.2(14) . . ?
C6 C1 C2 118.66(12) . . ?
C6 C1 P1 124.39(10) . . ?
C2 C1 P1 116.85(10) . . ?
C3 C2 C1 120.49(13) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C4 C3 C2 120.21(13) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.72(13) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 120.72(14) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 120.18(13) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C8 C7 C12 118.89(12) . . ?
C8 C7 P1 116.11(10) . . ?
C12 C7 P1 124.95(10) . . ?
C9 C8 C7 120.75(14) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C10 C9 C8 119.79(14) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 120.28(13) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 120.09(14) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C7 120.19(13) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
C14 C13 C18 118.01(12) . . ?
C14 C13 P1 122.64(10) . . ?
C18 C13 P1 119.33(9) . . ?
C15 C14 C13 121.58(12) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 119.32(13) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C17 C16 C15 120.66(13) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 120.02(12) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 120.41(12) . . ?
C17 C18 N1 119.19(11) . . ?
C13 C18 N1 120.33(11) . . ?
C24 C19 C20 121.10(13) . . ?
C24 C19 S1 118.76(10) . . ?
C20 C19 S1 120.07(11) . . ?
C19 C20 C21 118.62(15) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 H20 120.7 . . ?
C22 C21 C20 121.57(14) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C21 C22 C23 118.51(14) . . ?
C21 C22 C25 121.21(16) . . ?
C23 C22 C25 120.27(17) . . ?
C24 C23 C22 121.04(15) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C19 119.15(14) . . ?
C23 C24 H24 120.4 . . ?
C19 C24 H24 120.4 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 S1 N1 C18 64.21(12) . . . . ?
O1 S1 N1 C18 -167.53(10) . . . . ?
C19 S1 N1 C18 -52.40(12) . . . . ?
C7 P1 C1 C6 10.09(13) . . . . ?
C13 P1 C1 C6 -96.21(12) . . . . ?
C7 P1 C1 C2 -166.13(10) . . . . ?
C13 P1 C1 C2 87.57(11) . . . . ?
C6 C1 C2 C3 -0.5(2) . . . . ?
P1 C1 C2 C3 175.95(10) . . . . ?
C1 C2 C3 C4 -0.8(2) . . . . ?
C2 C3 C4 C5 1.8(2) . . . . ?
C3 C4 C5 C6 -1.5(2) . . . . ?
C4 C5 C6 C1 0.2(2) . . . . ?
C2 C1 C6 C5 0.8(2) . . . . ?
P1 C1 C6 C5 -175.39(12) . . . . ?
C1 P1 C7 C8 98.35(11) . . . . ?
C13 P1 C7 C8 -156.15(10) . . . . ?
C1 P1 C7 C12 -84.36(12) . . . . ?
C13 P1 C7 C12 21.14(12) . . . . ?
C12 C7 C8 C9 -0.6(2) . . . . ?
P1 C7 C8 C9 176.89(11) . . . . ?
C7 C8 C9 C10 -0.1(2) . . . . ?
C8 C9 C10 C11 0.6(2) . . . . ?
C9 C10 C11 C12 -0.5(2) . . . . ?
C10 C11 C12 C7 -0.2(2) . . . . ?
C8 C7 C12 C11 0.73(19) . . . . ?
P1 C7 C12 C11 -176.49(10) . . . . ?
C1 P1 C13 C14 25.56(12) . . . . ?
C7 P1 C13 C14 -81.02(12) . . . . ?
C1 P1 C13 C18 -152.64(10) . . . . ?
C7 P1 C13 C18 100.78(10) . . . . ?
C18 C13 C14 C15 0.43(19) . . . . ?
P1 C13 C14 C15 -177.79(10) . . . . ?
C13 C14 C15 C16 -0.5(2) . . . . ?
C14 C15 C16 C17 -0.2(2) . . . . ?
C15 C16 C17 C18 0.9(2) . . . . ?
C16 C17 C18 C13 -0.92(19) . . . . ?
C16 C17 C18 N1 -178.09(12) . . . . ?
C14 C13 C18 C17 0.27(18) . . . . ?
P1 C13 C18 C17 178.55(9) . . . . ?
C14 C13 C18 N1 177.41(11) . . . . ?
P1 C13 C18 N1 -4.31(16) . . . . ?
S1 N1 C18 C17 -50.64(15) . . . . ?
S1 N1 C18 C13 132.19(11) . . . . ?
O2 S1 C19 C24 -170.38(11) . . . . ?
O1 S1 C19 C24 59.27(12) . . . . ?
N1 S1 C19 C24 -52.51(12) . . . . ?
O2 S1 C19 C20 12.56(13) . . . . ?
O1 S1 C19 C20 -117.79(12) . . . . ?
N1 S1 C19 C20 130.43(12) . . . . ?
C24 C19 C20 C21 0.2(2) . . . . ?
S1 C19 C20 C21 177.22(12) . . . . ?
C19 C20 C21 C22 0.1(2) . . . . ?
C20 C21 C22 C23 -0.3(2) . . . . ?
C20 C21 C22 C25 179.78(15) . . . . ?
C21 C22 C23 C24 0.2(2) . . . . ?
C25 C22 C23 C24 -179.87(14) . . . . ?
C22 C23 C24 C19 0.1(2) . . . . ?
C20 C19 C24 C23 -0.3(2) . . . . ?
S1 C19 C24 C23 -177.35(11) . . . . ?

_refine_diff_density_max         1.176
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.051



####################################################################### 
# 
# 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_mo_Nilesh_13_11_2018_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1977113'
loop_
_audit_author_name
_audit_author_address
'Dr. Rajesh G. Gonnade'
;CSIR NATIONAL CHEMICAL LABORATORY PUNE 
India
;
_audit_update_record             
;
2020-01-13 deposited with the CCDC.	2021-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H33 N2 O4 P Pd S'
_chemical_formula_sum            'C33 H33 N2 O4 P Pd S'
_chemical_formula_weight         691.04

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'
Pd Pd -0.9988 1.0072 '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'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.959(2)
_cell_length_b                   11.496(3)
_cell_length_c                   13.574(3)
_cell_angle_alpha                91.745(8)
_cell_angle_beta                 100.761(8)
_cell_angle_gamma                95.062(9)
_cell_volume                     1519.0(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9681
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      30.51

_exptl_crystal_description       PLATE
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_F_000             708
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.773
_shelx_estimated_absorpt_T_min   0.861
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_process_details   'SADABS (BRUKER, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            50137
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.614
_diffrn_reflns_theta_max         27.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7286
_reflns_number_gt                6609
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0260P)²+1.9223P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7286
_refine_ls_number_parameters     383
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_ref         0.0720
_refine_ls_wR_factor_gt          0.0689
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.23857(2) 0.24167(2) 0.36531(2) 0.01327(5) Uani 1 1 d . . . . .
S1 S 0.07116(5) 0.36037(4) 0.18655(4) 0.01435(10) Uani 1 1 d . . . . .
P1 P 0.29392(5) 0.16353(4) 0.22733(4) 0.01198(10) Uani 1 1 d . . . . .
O1 O 0.29589(16) 0.00342(14) 0.04443(11) 0.0209(3) Uani 1 1 d . . . . .
O2 O 0.53542(17) 0.32220(14) 0.28139(13) 0.0266(4) Uani 1 1 d . . . . .
O3 O -0.01546(15) 0.44883(14) 0.14678(11) 0.0199(3) Uani 1 1 d . . . . .
O4 O 0.00130(15) 0.24702(13) 0.19493(11) 0.0181(3) Uani 1 1 d . . . . .
N1 N 0.16624(17) 0.39698(15) 0.29338(12) 0.0143(3) Uani 1 1 d . . . . .
N2 N 0.17531(18) 0.29591(15) 0.49872(12) 0.0158(3) Uani 1 1 d . . . . .
C1 C 0.1819(2) 0.03277(17) 0.17908(14) 0.0145(4) Uani 1 1 d . . . . .
C2 C 0.0767(2) -0.00214(18) 0.23024(16) 0.0181(4) Uani 1 1 d . . . . .
H2 H 0.0701 0.0400 0.2902 0.022 Uiso 1 1 calc R U . . .
C3 C -0.0181(2) -0.0969(2) 0.19537(18) 0.0235(5) Uani 1 1 d . . . . .
H3 H -0.0879 -0.1204 0.2317 0.028 Uiso 1 1 calc R U . . .
C4 C -0.0098(2) -0.1566(2) 0.10741(18) 0.0254(5) Uani 1 1 d . . . . .
H4 H -0.0756 -0.2207 0.0829 0.031 Uiso 1 1 calc R U . . .
C5 C 0.0919(2) -0.12529(19) 0.05431(17) 0.0222(4) Uani 1 1 d . . . . .
H5 H 0.0957 -0.1672 -0.0064 0.027 Uiso 1 1 calc R U . . .
C6 C 0.1896(2) -0.03141(18) 0.09037(15) 0.0164(4) Uani 1 1 d . . . . .
C7 C 0.3015(3) -0.0556(2) -0.04882(17) 0.0286(5) Uani 1 1 d . . . . .
H7A H 0.3146 -0.1380 -0.0377 0.043 Uiso 1 1 calc R U . . .
H7B H 0.3784 -0.0191 -0.0763 0.043 Uiso 1 1 calc R U . . .
H7C H 0.2155 -0.0501 -0.0964 0.043 Uiso 1 1 calc R U . . .
C8 C 0.4685(2) 0.12301(18) 0.25071(14) 0.0150(4) Uani 1 1 d . . . . .
C9 C 0.4990(2) 0.00750(19) 0.25315(16) 0.0199(4) Uani 1 1 d . . . . .
H9 H 0.4276 -0.0538 0.2339 0.024 Uiso 1 1 calc R U . . .
C10 C 0.6333(3) -0.0188(2) 0.28351(18) 0.0290(5) Uani 1 1 d . . . . .
H10 H 0.6532 -0.0981 0.2857 0.035 Uiso 1 1 calc R U . . .
C11 C 0.7373(2) 0.0686(3) 0.31034(19) 0.0337(6) Uani 1 1 d . . . . .
H11 H 0.8288 0.0494 0.3311 0.040 Uiso 1 1 calc R U . . .
C12 C 0.7107(2) 0.1852(3) 0.30762(18) 0.0307(5) Uani 1 1 d . . . . .
H12 H 0.7836 0.2457 0.3240 0.037 Uiso 1 1 calc R U . . .
C13 C 0.5756(2) 0.2118(2) 0.28048(16) 0.0205(4) Uani 1 1 d . . . . .
C14 C 0.6383(3) 0.4186(2) 0.3006(2) 0.0375(6) Uani 1 1 d . . . . .
H14A H 0.6933 0.4144 0.3681 0.056 Uiso 1 1 calc R U . . .
H14B H 0.5945 0.4918 0.2962 0.056 Uiso 1 1 calc R U . . .
H14C H 0.6978 0.4160 0.2509 0.056 Uiso 1 1 calc R U . . .
C15 C 0.2859(2) 0.26101(17) 0.12149(14) 0.0134(4) Uani 1 1 d . . . . .
C16 C 0.1894(2) 0.34353(17) 0.10429(14) 0.0143(4) Uani 1 1 d . . . . .
C17 C 0.1902(2) 0.41914(18) 0.02617(15) 0.0168(4) Uani 1 1 d . . . . .
H17 H 0.1243 0.4746 0.0147 0.020 Uiso 1 1 calc R U . . .
C18 C 0.2876(2) 0.41354(18) -0.03538(15) 0.0184(4) Uani 1 1 d . . . . .
H18 H 0.2874 0.4655 -0.0885 0.022 Uiso 1 1 calc R U . . .
C19 C 0.3846(2) 0.33300(19) -0.01988(15) 0.0179(4) Uani 1 1 d . . . . .
C20 C 0.3817(2) 0.25783(18) 0.05890(15) 0.0166(4) Uani 1 1 d . . . . .
H20 H 0.4477 0.2024 0.0702 0.020 Uiso 1 1 calc R U . . .
C21 C 0.4925(2) 0.3263(2) -0.08483(16) 0.0238(5) Uani 1 1 d . . . . .
H21A H 0.4752 0.2523 -0.1249 0.036 Uiso 1 1 calc R U . . .
H21B H 0.5838 0.3307 -0.0419 0.036 Uiso 1 1 calc R U . . .
H21C H 0.4883 0.3917 -0.1296 0.036 Uiso 1 1 calc R U . . .
C22 C 0.2393(2) 0.50892(18) 0.31202(15) 0.0148(4) Uani 1 1 d . . . . .
C23 C 0.3309(2) 0.52948(18) 0.40485(15) 0.0177(4) Uani 1 1 d . . . . .
H23 H 0.3489 0.4662 0.4473 0.021 Uiso 1 1 calc R U . . .
C24 C 0.3950(2) 0.63993(19) 0.43542(16) 0.0209(4) Uani 1 1 d . . . . .
H24 H 0.4535 0.6522 0.4994 0.025 Uiso 1 1 calc R U . . .
C25 C 0.3741(2) 0.7333(2) 0.37290(18) 0.0240(5) Uani 1 1 d . . . . .
H25 H 0.4172 0.8094 0.3938 0.029 Uiso 1 1 calc R U . . .
C26 C 0.2890(2) 0.71253(19) 0.27941(17) 0.0213(4) Uani 1 1 d . . . . .
H26 H 0.2754 0.7751 0.2356 0.026 Uiso 1 1 calc R U . . .
C27 C 0.2237(2) 0.60308(19) 0.24880(16) 0.0185(4) Uani 1 1 d . . . . .
H27 H 0.1674 0.5912 0.1840 0.022 Uiso 1 1 calc R U . . .
C28 C 0.2483(2) 0.28773(19) 0.59180(16) 0.0197(4) Uani 1 1 d . . . . .
H28 H 0.3358 0.2586 0.5991 0.024 Uiso 1 1 calc R U . . .
C29 C 0.2013(2) 0.31994(19) 0.67699(16) 0.0200(4) Uani 1 1 d . . . . .
H29 H 0.2562 0.3132 0.7414 0.024 Uiso 1 1 calc R U . . .
C30 C 0.0762(3) 0.3613(2) 0.66875(17) 0.0267(5) Uani 1 1 d . . . . .
H30 H 0.0432 0.3855 0.7266 0.032 Uiso 1 1 calc R U . . .
C31 C -0.0019(3) 0.3670(3) 0.5734(2) 0.0375(6) Uani 1 1 d . . . . .
H31 H -0.0914 0.3925 0.5649 0.045 Uiso 1 1 calc R U . . .
C32 C 0.0518(2) 0.3353(2) 0.49060(17) 0.0285(5) Uani 1 1 d . . . . .
H32 H -0.0013 0.3418 0.4255 0.034 Uiso 1 1 calc R U . . .
C33 C 0.3082(2) 0.09756(19) 0.43575(16) 0.0213(4) Uani 1 1 d . . . . .
H33A H 0.4028 0.1166 0.4717 0.032 Uiso 1 1 calc R U . . .
H33B H 0.3053 0.0337 0.3857 0.032 Uiso 1 1 calc R U . . .
H33C H 0.2497 0.0734 0.4835 0.032 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C33 2.047(2) . ?
Pd1 N2 2.1194(17) . ?
Pd1 N1 2.1749(17) . ?
Pd1 P1 2.2336(6) . ?
S1 O4 1.4401(16) . ?
S1 O3 1.4436(15) . ?
S1 N1 1.5987(17) . ?
S1 C16 1.786(2) . ?
P1 C8 1.813(2) . ?
P1 C1 1.818(2) . ?
P1 C15 1.843(2) . ?
O1 C6 1.363(3) . ?
O1 C7 1.431(3) . ?
O2 C13 1.364(3) . ?
O2 C14 1.424(3) . ?
N1 C22 1.413(3) . ?
N2 C32 1.335(3) . ?
N2 C28 1.345(3) . ?
C1 C2 1.398(3) . ?
C1 C6 1.411(3) . ?
C2 C3 1.386(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(3) . ?
C5 H5 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.388(3) . ?
C8 C13 1.402(3) . ?
C9 C10 1.387(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.367(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(3) . ?
C12 H12 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.393(3) . ?
C15 C16 1.403(3) . ?
C16 C17 1.392(3) . ?
C17 C18 1.398(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.398(3) . ?
C19 C21 1.517(3) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.403(3) . ?
C22 C23 1.410(3) . ?
C23 C24 1.385(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.379(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.379(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.358(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.387(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C33 Pd1 N2 88.91(8) . . ?
C33 Pd1 N1 178.80(8) . . ?
N2 Pd1 N1 90.17(6) . . ?
C33 Pd1 P1 86.35(6) . . ?
N2 Pd1 P1 173.24(5) . . ?
N1 Pd1 P1 94.63(5) . . ?
O4 S1 O3 115.64(9) . . ?
O4 S1 N1 107.27(9) . . ?
O3 S1 N1 113.86(9) . . ?
O4 S1 C16 107.75(9) . . ?
O3 S1 C16 107.15(9) . . ?
N1 S1 C16 104.43(9) . . ?
C8 P1 C1 107.27(9) . . ?
C8 P1 C15 104.77(9) . . ?
C1 P1 C15 105.72(9) . . ?
C8 P1 Pd1 111.75(7) . . ?
C1 P1 Pd1 111.99(7) . . ?
C15 P1 Pd1 114.75(7) . . ?
C6 O1 C7 117.42(17) . . ?
C13 O2 C14 118.6(2) . . ?
C22 N1 S1 120.94(14) . . ?
C22 N1 Pd1 123.24(13) . . ?
S1 N1 Pd1 109.62(9) . . ?
C32 N2 C28 117.47(18) . . ?
C32 N2 Pd1 118.06(14) . . ?
C28 N2 Pd1 124.37(14) . . ?
C2 C1 C6 118.13(18) . . ?
C2 C1 P1 117.63(15) . . ?
C6 C1 P1 124.13(15) . . ?
C3 C2 C1 121.4(2) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C4 C3 C2 119.2(2) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C5 C4 C3 121.4(2) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 119.5(2) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
O1 C6 C5 123.53(19) . . ?
O1 C6 C1 116.24(18) . . ?
C5 C6 C1 120.22(19) . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 118.7(2) . . ?
C9 C8 P1 122.65(16) . . ?
C13 C8 P1 118.07(16) . . ?
C10 C9 C8 120.3(2) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 120.4(2) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 120.8(2) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C13 118.9(2) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
O2 C13 C12 124.5(2) . . ?
O2 C13 C8 114.80(19) . . ?
C12 C13 C8 120.7(2) . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 118.18(18) . . ?
C20 C15 P1 119.89(15) . . ?
C16 C15 P1 121.86(15) . . ?
C17 C16 C15 120.30(18) . . ?
C17 C16 S1 118.64(15) . . ?
C15 C16 S1 120.93(15) . . ?
C16 C17 C18 120.10(19) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.85(19) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 118.02(19) . . ?
C18 C19 C21 121.81(19) . . ?
C20 C19 C21 120.17(19) . . ?
C15 C20 C19 122.55(19) . . ?
C15 C20 H20 118.7 . . ?
C19 C20 H20 118.7 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 117.17(19) . . ?
C27 C22 N1 125.82(18) . . ?
C23 C22 N1 116.93(18) . . ?
C24 C23 C22 121.38(19) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 120.4(2) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 118.5(2) . . ?
C26 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
C27 C26 C25 121.4(2) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C26 C27 C22 120.9(2) . . ?
C26 C27 H27 119.5 . . ?
C22 C27 H27 119.5 . . ?
N2 C28 C29 122.6(2) . . ?
N2 C28 H28 118.7 . . ?
C29 C28 H28 118.7 . . ?
C30 C29 C28 119.9(2) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 118.1(2) . . ?
C29 C30 H30 121.0 . . ?
C31 C30 H30 121.0 . . ?
C32 C31 C30 119.3(2) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.4 . . ?
N2 C32 C31 122.5(2) . . ?
N2 C32 H32 118.7 . . ?
C31 C32 H32 118.7 . . ?
Pd1 C33 H33A 109.5 . . ?
Pd1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Pd1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 S1 N1 C22 -174.43(15) . . . . ?
O3 S1 N1 C22 -45.15(18) . . . . ?
C16 S1 N1 C22 71.39(17) . . . . ?
O4 S1 N1 Pd1 32.42(11) . . . . ?
O3 S1 N1 Pd1 161.69(8) . . . . ?
C16 S1 N1 Pd1 -81.77(10) . . . . ?
C8 P1 C1 C2 123.91(17) . . . . ?
C15 P1 C1 C2 -124.70(17) . . . . ?
Pd1 P1 C1 C2 0.95(18) . . . . ?
C8 P1 C1 C6 -59.93(19) . . . . ?
C15 P1 C1 C6 51.47(19) . . . . ?
Pd1 P1 C1 C6 177.11(15) . . . . ?
C6 C1 C2 C3 -0.1(3) . . . . ?
P1 C1 C2 C3 176.29(17) . . . . ?
C1 C2 C3 C4 -1.2(3) . . . . ?
C2 C3 C4 C5 1.0(4) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C7 O1 C6 C5 3.9(3) . . . . ?
C7 O1 C6 C1 -176.38(19) . . . . ?
C4 C5 C6 O1 178.0(2) . . . . ?
C4 C5 C6 C1 -1.7(3) . . . . ?
C2 C1 C6 O1 -178.19(18) . . . . ?
P1 C1 C6 O1 5.7(3) . . . . ?
C2 C1 C6 C5 1.5(3) . . . . ?
P1 C1 C6 C5 -174.62(16) . . . . ?
C1 P1 C8 C9 -14.0(2) . . . . ?
C15 P1 C8 C9 -126.01(17) . . . . ?
Pd1 P1 C8 C9 109.14(17) . . . . ?
C1 P1 C8 C13 174.68(16) . . . . ?
C15 P1 C8 C13 62.64(18) . . . . ?
Pd1 P1 C8 C13 -62.20(17) . . . . ?
C13 C8 C9 C10 -0.7(3) . . . . ?
P1 C8 C9 C10 -171.98(17) . . . . ?
C8 C9 C10 C11 -0.7(3) . . . . ?
C9 C10 C11 C12 -0.1(4) . . . . ?
C10 C11 C12 C13 2.2(4) . . . . ?
C14 O2 C13 C12 7.2(3) . . . . ?
C14 O2 C13 C8 -173.64(19) . . . . ?
C11 C12 C13 O2 175.5(2) . . . . ?
C11 C12 C13 C8 -3.6(3) . . . . ?
C9 C8 C13 O2 -176.32(18) . . . . ?
P1 C8 C13 O2 -4.6(3) . . . . ?
C9 C8 C13 C12 2.9(3) . . . . ?
P1 C8 C13 C12 174.57(17) . . . . ?
C8 P1 C15 C20 20.76(18) . . . . ?
C1 P1 C15 C20 -92.39(17) . . . . ?
Pd1 P1 C15 C20 143.68(14) . . . . ?
C8 P1 C15 C16 -156.06(16) . . . . ?
C1 P1 C15 C16 90.79(17) . . . . ?
Pd1 P1 C15 C16 -33.14(18) . . . . ?
C20 C15 C16 C17 0.4(3) . . . . ?
P1 C15 C16 C17 177.24(15) . . . . ?
C20 C15 C16 S1 -175.47(15) . . . . ?
P1 C15 C16 S1 1.4(2) . . . . ?
O4 S1 C16 C17 130.76(16) . . . . ?
O3 S1 C16 C17 5.70(19) . . . . ?
N1 S1 C16 C17 -115.40(16) . . . . ?
O4 S1 C16 C15 -53.34(18) . . . . ?
O3 S1 C16 C15 -178.40(16) . . . . ?
N1 S1 C16 C15 60.50(18) . . . . ?
C15 C16 C17 C18 -0.3(3) . . . . ?
S1 C16 C17 C18 175.66(16) . . . . ?
C16 C17 C18 C19 0.0(3) . . . . ?
C17 C18 C19 C20 0.1(3) . . . . ?
C17 C18 C19 C21 -179.2(2) . . . . ?
C16 C15 C20 C19 -0.2(3) . . . . ?
P1 C15 C20 C19 -177.18(16) . . . . ?
C18 C19 C20 C15 0.0(3) . . . . ?
C21 C19 C20 C15 179.31(19) . . . . ?
S1 N1 C22 C27 9.5(3) . . . . ?
Pd1 N1 C22 C27 158.97(16) . . . . ?
S1 N1 C22 C23 -173.97(15) . . . . ?
Pd1 N1 C22 C23 -24.5(2) . . . . ?
C27 C22 C23 C24 4.5(3) . . . . ?
N1 C22 C23 C24 -172.25(19) . . . . ?
C22 C23 C24 C25 -2.4(3) . . . . ?
C23 C24 C25 C26 -0.6(3) . . . . ?
C24 C25 C26 C27 1.2(3) . . . . ?
C25 C26 C27 C22 1.1(3) . . . . ?
C23 C22 C27 C26 -3.9(3) . . . . ?
N1 C22 C27 C26 172.57(19) . . . . ?
C32 N2 C28 C29 -1.1(3) . . . . ?
Pd1 N2 C28 C29 -177.49(16) . . . . ?
N2 C28 C29 C30 0.4(3) . . . . ?
C28 C29 C30 C31 1.5(4) . . . . ?
C29 C30 C31 C32 -2.5(4) . . . . ?
C28 N2 C32 C31 -0.1(4) . . . . ?
Pd1 N2 C32 C31 176.6(2) . . . . ?
C30 C31 C32 N2 1.9(5) . . . . ?

_refine_diff_density_max         1.065
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.078



####################################################################### 
# 
# 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_NRM646_R_0m
_database_code_depnum_ccdc_archive 'CCDC 1977111'
loop_
_audit_author_name
_audit_author_address
'Dr. Rajesh G. Gonnade'
;CSIR NATIONAL CHEMICAL LABORATORY PUNE 
India
;
_audit_update_record             
;
2020-01-13 deposited with the CCDC.	2021-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H26 N O4 P S'
_chemical_formula_sum            'C27 H26 N O4 P S'
_chemical_formula_weight         491.52

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'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5013(4)
_cell_length_b                   10.9649(4)
_cell_length_c                   13.6934(5)
_cell_angle_alpha                73.562(2)
_cell_angle_beta                 70.075(2)
_cell_angle_gamma                71.803(2)
_cell_volume                     1248.98(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7177
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      30.51

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_F_000             516
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.227
_shelx_estimated_absorpt_T_min   0.956
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_process_details   'SADABS (BRUKER, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            19104
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.994
_diffrn_reflns_theta_max         30.800
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7686
_reflns_number_gt                6027
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0632P)²+0.3614P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7686
_refine_ls_number_parameters     283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1342
_refine_ls_wR_factor_gt          0.1235
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.33329(5) 0.35768(4) 0.32334(4) 0.05077(12) Uani 1 1 d . . . . .
P1 P 0.18031(4) 0.16713(3) 0.18286(3) 0.03207(9) Uani 1 1 d . . . . .
O1 O 0.32619(15) -0.06049(11) 0.09224(9) 0.0524(3) Uani 1 1 d . . . . .
O2 O 0.22454(15) 0.38812(11) 0.01810(10) 0.0496(3) Uani 1 1 d . . . . .
O3 O 0.24878(19) 0.38288(14) 0.42685(12) 0.0687(4) Uani 1 1 d . . . . .
O4 O 0.4506(2) 0.42489(17) 0.25809(16) 0.0862(5) Uani 1 1 d . . . . .
N1 N 0.20866(15) 0.39553(12) 0.25528(10) 0.0394(3) Uani 1 1 d . . . . .
H1N H 0.2345 0.4345 0.1883 0.047 Uiso 1 1 calc R U . . .
C1 C 0.14957(17) 0.00328(13) 0.24688(11) 0.0333(3) Uani 1 1 d . . . . .
C2 C 0.0647(2) -0.03090(15) 0.35185(12) 0.0432(3) Uani 1 1 d . . . . .
H2 H 0.0013 0.0362 0.3899 0.052 Uiso 1 1 calc R U . . .
C3 C 0.0712(2) -0.16088(17) 0.40176(14) 0.0529(4) Uani 1 1 d . . . . .
H3 H 0.0130 -0.1821 0.4733 0.063 Uiso 1 1 calc R U . . .
C4 C 0.1623(2) -0.25914(16) 0.34711(15) 0.0545(4) Uani 1 1 d . . . . .
H4 H 0.1655 -0.3481 0.3811 0.065 Uiso 1 1 calc R U . . .
C5 C 0.2486(2) -0.22960(15) 0.24365(14) 0.0489(4) Uani 1 1 d . . . . .
H5 H 0.3112 -0.2977 0.2065 0.059 Uiso 1 1 calc R U . . .
C6 C 0.24345(18) -0.09947(14) 0.19412(12) 0.0387(3) Uani 1 1 d . . . . .
C7 C 0.4450(3) -0.1572(2) 0.04014(19) 0.0746(7) Uani 1 1 d . . . . .
H7A H 0.5209 -0.1989 0.0807 0.112 Uiso 1 1 calc R U . . .
H7B H 0.4958 -0.1155 -0.0312 0.112 Uiso 1 1 calc R U . . .
H7C H 0.3998 -0.2235 0.0352 0.112 Uiso 1 1 calc R U . . .
C8 C 0.10352(17) 0.21500(13) 0.06814(11) 0.0354(3) Uani 1 1 d . . . . .
C9 C 0.0149(2) 0.14926(16) 0.04959(14) 0.0475(4) Uani 1 1 d . . . . .
H9 H -0.0127 0.0748 0.1000 0.057 Uiso 1 1 calc R U . . .
C10 C -0.0345(3) 0.19082(19) -0.04202(17) 0.0638(5) Uani 1 1 d . . . . .
H10 H -0.0953 0.1452 -0.0540 0.077 Uiso 1 1 calc R U . . .
C11 C 0.0057(3) 0.2985(2) -0.11490(16) 0.0665(6) Uani 1 1 d . . . . .
H11 H -0.0271 0.3265 -0.1776 0.080 Uiso 1 1 calc R U . . .
C12 C 0.0931(2) 0.36673(18) -0.09849(14) 0.0554(5) Uani 1 1 d . . . . .
H12 H 0.1199 0.4411 -0.1494 0.067 Uiso 1 1 calc R U . . .
C13 C 0.14122(19) 0.32562(14) -0.00713(12) 0.0405(3) Uani 1 1 d . . . . .
C14 C 0.2815(3) 0.4923(2) -0.06005(18) 0.0693(6) Uani 1 1 d . . . . .
H14A H 0.3395 0.4616 -0.1265 0.104 Uiso 1 1 calc R U . . .
H14B H 0.3493 0.5206 -0.0353 0.104 Uiso 1 1 calc R U . . .
H14C H 0.1947 0.5660 -0.0719 0.104 Uiso 1 1 calc R U . . .
C15 C 0.02467(16) 0.27278(13) 0.26773(10) 0.0317(3) Uani 1 1 d . . . . .
C16 C -0.12944(18) 0.26601(15) 0.29925(13) 0.0408(3) Uani 1 1 d . . . . .
H16 H -0.1570 0.2061 0.2748 0.049 Uiso 1 1 calc R U . . .
C17 C -0.24292(19) 0.34466(17) 0.36528(14) 0.0473(4) Uani 1 1 d . . . . .
H17 H -0.3468 0.3378 0.3864 0.057 Uiso 1 1 calc R U . . .
C18 C -0.2045(2) 0.43330(16) 0.40042(13) 0.0465(4) Uani 1 1 d . . . . .
H18 H -0.2814 0.4851 0.4477 0.056 Uiso 1 1 calc R U . . .
C19 C -0.0553(2) 0.44649(14) 0.36709(12) 0.0411(3) Uani 1 1 d . . . . .
H19 H -0.0298 0.5090 0.3899 0.049 Uiso 1 1 calc R U . . .
C20 C 0.0589 0.3681 0.2998 0.033 Uani 1 1 d . . . . .
C21 C 0.4160 0.1881 0.3336 0.047 Uani 1 1 d . . . . .
C22 C 0.3456 0.1012 0.4149 0.058 Uani 1 1 d . . . . .
H22 H 0.2576 0.1323 0.4688 0.069 Uiso 1 1 calc R U . . .
C23 C 0.4036(3) -0.0319(2) 0.41802(19) 0.0694(6) Uani 1 1 d . . . . .
H23 H 0.3539 -0.0918 0.4738 0.083 Uiso 1 1 calc R U . . .
C24 C 0.5323(3) -0.0789(2) 0.3414(2) 0.0739(7) Uani 1 1 d . . . . .
C25 C 0.6025(3) 0.0103(3) 0.2617(2) 0.0845(8) Uani 1 1 d . . . . .
H25 H 0.6923 -0.0209 0.2091 0.101 Uiso 1 1 calc R U . . .
C26 C 0.5460(2) 0.1438(2) 0.25614(18) 0.0696(6) Uani 1 1 d . . . . .
H26 H 0.5954 0.2038 0.2002 0.083 Uiso 1 1 calc R U . . .
C27 C 0.5937(4) -0.2253(3) 0.3468(3) 0.1143(12) Uani 1 1 d . . . . .
H27A H 0.6346 -0.2432 0.2749 0.171 Uiso 1 1 calc R U . . .
H27B H 0.5100 -0.2695 0.3869 0.171 Uiso 1 1 calc R U . . .
H27C H 0.6760 -0.2579 0.3822 0.171 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O3 1.4274(16) . ?
S1 O4 1.4303(16) . ?
S1 N1 1.6339(14) . ?
S1 C21 1.7631(4) . ?
P1 C1 1.8285(14) . ?
P1 C8 1.8306(15) . ?
P1 C15 1.8440(13) . ?
O1 C6 1.3681(18) . ?
O1 C7 1.428(2) . ?
O2 C13 1.369(2) . ?
O2 C14 1.429(2) . ?
N1 C20 1.4348(13) . ?
N1 H1N 0.8800 . ?
C1 C2 1.397(2) . ?
C1 C6 1.4074(19) . ?
C2 C3 1.387(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(2) . ?
C5 H5 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.386(2) . ?
C8 C13 1.405(2) . ?
C9 C10 1.395(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.376(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(2) . ?
C12 H12 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.398(2) . ?
C15 C20 1.3999(13) . ?
C16 C17 1.386(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.374(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.3965(15) . ?
C19 H19 0.9500 . ?
C21 C22 1.3731 . ?
C21 C26 1.382(2) . ?
C22 C23 1.383(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.378(4) . ?
C24 C27 1.517(3) . ?
C25 C26 1.382(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 S1 O4 120.56(11) . . ?
O3 S1 N1 107.08(8) . . ?
O4 S1 N1 104.93(9) . . ?
O3 S1 C21 108.65(7) . . ?
O4 S1 C21 107.83(8) . . ?
N1 S1 C21 107.04(5) . . ?
C1 P1 C8 105.21(7) . . ?
C1 P1 C15 103.16(6) . . ?
C8 P1 C15 98.26(6) . . ?
C6 O1 C7 118.24(14) . . ?
C13 O2 C14 117.99(15) . . ?
C20 N1 S1 122.97(9) . . ?
C20 N1 H1N 118.5 . . ?
S1 N1 H1N 118.5 . . ?
C2 C1 C6 117.32(13) . . ?
C2 C1 P1 124.54(11) . . ?
C6 C1 P1 116.76(11) . . ?
C3 C2 C1 121.38(15) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C4 C3 C2 119.79(16) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 120.66(15) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 119.52(15) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
O1 C6 C5 123.81(14) . . ?
O1 C6 C1 114.87(13) . . ?
C5 C6 C1 121.32(14) . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 118.39(14) . . ?
C9 C8 P1 125.07(12) . . ?
C13 C8 P1 116.53(12) . . ?
C8 C9 C10 120.96(17) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C11 C10 C9 119.35(19) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 121.13(17) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C13 119.37(17) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
O2 C13 C12 124.03(15) . . ?
O2 C13 C8 115.17(13) . . ?
C12 C13 C8 120.79(16) . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 117.47(11) . . ?
C16 C15 P1 123.02(11) . . ?
C20 C15 P1 119.46(9) . . ?
C17 C16 C15 121.50(15) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C18 C17 C16 119.78(16) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C19 C18 C17 120.15(14) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 120.09(13) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C15 120.84(9) . . ?
C19 C20 N1 118.76(9) . . ?
C15 C20 N1 120.10(8) . . ?
C22 C21 C26 120.62(10) . . ?
C22 C21 S1 119.705(17) . . ?
C26 C21 S1 119.56(10) . . ?
C21 C22 C23 119.61(10) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C24 C23 C22 121.0(2) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 118.2(2) . . ?
C23 C24 C27 120.0(3) . . ?
C25 C24 C27 121.8(3) . . ?
C24 C25 C26 121.9(2) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C21 C26 C25 118.6(2) . . ?
C21 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 S1 N1 C20 -39.02(12) . . . . ?
O4 S1 N1 C20 -168.26(11) . . . . ?
C21 S1 N1 C20 77.34(10) . . . . ?
C8 P1 C1 C2 -122.06(14) . . . . ?
C15 P1 C1 C2 -19.56(15) . . . . ?
C8 P1 C1 C6 71.73(13) . . . . ?
C15 P1 C1 C6 174.23(11) . . . . ?
C6 C1 C2 C3 -0.8(3) . . . . ?
P1 C1 C2 C3 -166.92(15) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C2 C3 C4 C5 0.8(3) . . . . ?
C3 C4 C5 C6 -0.1(3) . . . . ?
C7 O1 C6 C5 -11.9(3) . . . . ?
C7 O1 C6 C1 168.47(17) . . . . ?
C4 C5 C6 O1 179.23(17) . . . . ?
C4 C5 C6 C1 -1.1(3) . . . . ?
C2 C1 C6 O1 -178.81(15) . . . . ?
P1 C1 C6 O1 -11.57(19) . . . . ?
C2 C1 C6 C5 1.5(2) . . . . ?
P1 C1 C6 C5 168.74(13) . . . . ?
C1 P1 C8 C9 11.38(15) . . . . ?
C15 P1 C8 C9 -94.75(14) . . . . ?
C1 P1 C8 C13 -167.26(11) . . . . ?
C15 P1 C8 C13 86.61(12) . . . . ?
C13 C8 C9 C10 0.7(2) . . . . ?
P1 C8 C9 C10 -177.94(14) . . . . ?
C8 C9 C10 C11 0.1(3) . . . . ?
C9 C10 C11 C12 -0.5(3) . . . . ?
C10 C11 C12 C13 0.2(3) . . . . ?
C14 O2 C13 C12 -8.0(2) . . . . ?
C14 O2 C13 C8 173.12(15) . . . . ?
C11 C12 C13 O2 -178.20(17) . . . . ?
C11 C12 C13 C8 0.6(3) . . . . ?
C9 C8 C13 O2 177.90(14) . . . . ?
P1 C8 C13 O2 -3.37(17) . . . . ?
C9 C8 C13 C12 -1.0(2) . . . . ?
P1 C8 C13 C12 177.70(12) . . . . ?
C1 P1 C15 C16 -49.10(14) . . . . ?
C8 P1 C15 C16 58.73(13) . . . . ?
C1 P1 C15 C20 133.34(9) . . . . ?
C8 P1 C15 C20 -118.83(9) . . . . ?
C20 C15 C16 C17 -4.0(2) . . . . ?
P1 C15 C16 C17 178.36(12) . . . . ?
C15 C16 C17 C18 0.7(3) . . . . ?
C16 C17 C18 C19 2.2(3) . . . . ?
C17 C18 C19 C20 -1.6(2) . . . . ?
C18 C19 C20 C15 -1.84(18) . . . . ?
C18 C19 C20 N1 171.93(12) . . . . ?
C16 C15 C20 C19 4.59(16) . . . . ?
P1 C15 C20 C19 -177.72(8) . . . . ?
C16 C15 C20 N1 -169.10(11) . . . . ?
P1 C15 C20 N1 8.59(12) . . . . ?
S1 N1 C20 C19 75.54(12) . . . . ?
S1 N1 C20 C15 -110.64(10) . . . . ?
O3 S1 C21 C22 28.26(7) . . . . ?
O4 S1 C21 C22 160.50(8) . . . . ?
N1 S1 C21 C22 -87.06(6) . . . . ?
O3 S1 C21 C26 -155.63(14) . . . . ?
O4 S1 C21 C26 -23.40(15) . . . . ?
N1 S1 C21 C26 89.05(13) . . . . ?
C26 C21 C22 C23 -1.33(17) . . . . ?
S1 C21 C22 C23 174.73(11) . . . . ?
C21 C22 C23 C24 0.9(3) . . . . ?
C22 C23 C24 C25 0.3(4) . . . . ?
C22 C23 C24 C27 179.9(2) . . . . ?
C23 C24 C25 C26 -1.0(4) . . . . ?
C27 C24 C25 C26 179.4(3) . . . . ?
C22 C21 C26 C25 0.6(3) . . . . ?
S1 C21 C26 C25 -175.44(18) . . . . ?
C24 C25 C26 C21 0.6(4) . . . . ?

_refine_diff_density_max         0.558
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.045



####################################################################### 
# 
# 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_a1_a_sqd
_database_code_depnum_ccdc_archive 'CCDC 1977112'
loop_
_audit_author_name
_audit_author_address
'Dr. Rajesh G. Gonnade'
;CSIR NATIONAL CHEMICAL LABORATORY PUNE 
India
;
_audit_update_record             
;
2020-01-13 deposited with the CCDC.	2021-02-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_a1_a_sqd            
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of . 110 Ang**3
RESPONSE: PLATON/SQUEEZE was used to correct the diffraction data for the 
contribution from disordered lattice solvent molecules. 
However, it was not possible to identify the solvent molecule because 
of the extensive disorder. Dichloromethane (DCM) solvent was used for 
the crystallization, but the geometry of the 
solvent molecule trapped in the crystal lattice was somewhat linear 
and not like that of DCM.   
;
_vrf_PLAT973_a1_a_sqd            
;
PROBLEM: Check Calcd Positive Resid. Density on Pd1 1.52 eA-3
RESPONSE: These are the ripples (residual density) features that are
very closed to the heavy atom and are typically more pronounced for
heavier atoms, for example element ?Pd? in this case.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H29 N2 O2 P Pd S'
_chemical_formula_sum            'C31 H29 N2 O2 P Pd S'
_chemical_formula_weight         630.99

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'
Pd Pd -0.9988 1.0072 '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'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.466(7)
_cell_length_b                   13.978(11)
_cell_length_c                   22.863(18)
_cell_angle_alpha                74.14(2)
_cell_angle_beta                 87.92(2)
_cell_angle_gamma                85.66(2)
_cell_volume                     2901(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6862
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.94

_exptl_crystal_description       PLATE
_exptl_crystal_colour            'PALE YELLOW'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_F_000             1288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.797
_shelx_estimated_absorpt_T_min   0.832
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_process_details   'SADABS (BRUKER, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            30943
_diffrn_reflns_av_unetI/netI     0.0943
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.334
_diffrn_reflns_theta_max         25.195
_diffrn_reflns_theta_full        25.195
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             10372
_reflns_number_gt                7190
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0742P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10372
_refine_ls_number_parameters     689
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0657
_refine_ls_wR_factor_ref         0.1679
_refine_ls_wR_factor_gt          0.1566
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_restrained_S_all      1.137
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1' Pd 0.17901(4) 0.34266(4) 0.59708(2) 0.02740(15) Uani 1 1 d . . . . .
S1' S -0.11546(16) 0.25327(12) 0.66665(7) 0.0317(4) Uani 1 1 d . . . . .
P1' P 0.17880(15) 0.26675(12) 0.52490(7) 0.0257(4) Uani 1 1 d . . . . .
O1' O -0.0313(5) 0.2659(3) 0.71511(18) 0.0432(12) Uani 1 1 d . . . . .
O2' O -0.2660(4) 0.2777(3) 0.6701(2) 0.0427(12) Uani 1 1 d . . . . .
N1' N -0.0434(5) 0.3130(4) 0.6040(2) 0.0293(12) Uani 1 1 d . . . . .
N2' N 0.1601(5) 0.4346(4) 0.6575(2) 0.0284(11) Uani 1 1 d . . . . .
C1 C 0.6642(7) 0.8610(5) 0.9102(3) 0.0396(17) Uani 1 1 d . . . . .
C2 C 0.5745(8) 0.9402(6) 0.9193(3) 0.054(2) Uani 1 1 d . . . . .
H2 H 0.4930 0.9283 0.9451 0.064 Uiso 1 1 calc R U . . .
C3 C 0.6089(11) 1.0388(6) 0.8890(4) 0.072(3) Uani 1 1 d . . . . .
H3 H 0.5501 1.0938 0.8946 0.087 Uiso 1 1 calc R U . . .
C4 C 0.7265(13) 1.0551(8) 0.8518(5) 0.089(3) Uani 1 1 d . . . . .
H4 H 0.7490 1.1214 0.8322 0.107 Uiso 1 1 calc R U . . .
C5 C 0.8097(11) 0.9788(8) 0.8428(4) 0.081(3) Uani 1 1 d . . . . .
H5 H 0.8903 0.9913 0.8166 0.097 Uiso 1 1 calc R U . . .
C6 C 0.7796(8) 0.8817(6) 0.8713(3) 0.059(2) Uani 1 1 d . . . . .
H6 H 0.8394 0.8283 0.8641 0.070 Uiso 1 1 calc R U . . .
C7 C 0.7301(6) 0.7047(5) 1.0184(3) 0.0304(14) Uani 1 1 d . . . . .
C8 C 0.7677(7) 0.7802(5) 1.0433(3) 0.0399(16) Uani 1 1 d . . . . .
H8 H 0.7475 0.8482 1.0222 0.048 Uiso 1 1 calc R U . . .
C9 C 0.8348(7) 0.7552(6) 1.0991(3) 0.0459(18) Uani 1 1 d . . . . .
H9 H 0.8609 0.8063 1.1159 0.055 Uiso 1 1 calc R U . . .
C10 C 0.8635(7) 0.6567(6) 1.1299(3) 0.0487(19) Uani 1 1 d . . . . .
H10 H 0.9078 0.6401 1.1683 0.058 Uiso 1 1 calc R U . . .
C11 C 0.8282(7) 0.5812(6) 1.1053(3) 0.0462(18) Uani 1 1 d . . . . .
H11 H 0.8502 0.5133 1.1262 0.055 Uiso 1 1 calc R U . . .
C12 C 0.7611(6) 0.6062(5) 1.0503(3) 0.0367(16) Uani 1 1 d . . . . .
H12 H 0.7354 0.5547 1.0338 0.044 Uiso 1 1 calc R U . . .
C13 C 0.4473(6) 0.7243(4) 0.9718(3) 0.0258(13) Uani 1 1 d . . . . .
C14 C 0.3622(6) 0.6859(4) 0.9362(2) 0.0263(13) Uani 1 1 d . . . . .
C15 C 0.2202(6) 0.6734(5) 0.9541(3) 0.0374(16) Uani 1 1 d . . . . .
H15 H 0.1591 0.6500 0.9298 0.045 Uiso 1 1 calc R U . . .
C16 C 0.1683(7) 0.6944(5) 1.0063(3) 0.0422(17) Uani 1 1 d . . . . .
H16 H 0.0724 0.6836 1.0184 0.051 Uiso 1 1 calc R U . . .
C17 C 0.2538(7) 0.7309(5) 1.0413(3) 0.0470(18) Uani 1 1 d . . . . .
H17 H 0.2167 0.7461 1.0772 0.056 Uiso 1 1 calc R U . . .
C18 C 0.3922(7) 0.7454(5) 1.0245(3) 0.0388(16) Uani 1 1 d . . . . .
H18 H 0.4513 0.7700 1.0490 0.047 Uiso 1 1 calc R U . . .
C19 C 0.3603(7) 0.8386(5) 0.8042(3) 0.0367(16) Uani 1 1 d . . . . .
C20 C 0.2535(7) 0.8961(5) 0.8241(3) 0.0464(18) Uani 1 1 d . . . . .
H20 H 0.1769 0.8651 0.8480 0.056 Uiso 1 1 calc R U . . .
C21 C 0.2586(9) 0.9985(6) 0.8090(4) 0.062(2) Uani 1 1 d . . . . .
H21 H 0.1835 1.0373 0.8221 0.074 Uiso 1 1 calc R U . . .
C22 C 0.3684(10) 1.0453(6) 0.7759(3) 0.057(2) Uani 1 1 d . . . . .
C23 C 0.4747(9) 0.9883(6) 0.7571(3) 0.057(2) Uani 1 1 d . . . . .
H23 H 0.5525 1.0196 0.7342 0.068 Uiso 1 1 calc R U . . .
C24 C 0.4711(8) 0.8864(6) 0.7708(3) 0.0509(19) Uani 1 1 d . . . . .
H24 H 0.5460 0.8485 0.7570 0.061 Uiso 1 1 calc R U . . .
C25 C 0.3704(10) 1.1586(6) 0.7587(4) 0.084(3) Uani 1 1 d . . . . .
H25A H 0.4640 1.1782 0.7421 0.127 Uiso 1 1 calc R U . . .
H25B H 0.3501 1.1823 0.7949 0.127 Uiso 1 1 calc R U . . .
H25C H 0.2983 1.1883 0.7281 0.127 Uiso 1 1 calc R U . . .
C26 C 0.8735(5) 0.6046(5) 0.9031(3) 0.0355(17) Uani 1 1 d . . . . .
H26A H 0.9027 0.5337 0.9100 0.053 Uiso 1 1 calc R U . . .
H26B H 0.8991 0.6268 0.9382 0.053 Uiso 1 1 calc R U . . .
H26C H 0.9214 0.6432 0.8665 0.053 Uiso 1 1 calc R U . . .
C27 C 0.7660(6) 0.4812(5) 0.8151(3) 0.0339(15) Uani 1 1 d . . . . .
H27 H 0.8512 0.5144 0.8116 0.041 Uiso 1 1 calc R U . . .
C28 C 0.7599(7) 0.4059(5) 0.7873(3) 0.0422(17) Uani 1 1 d . . . . .
H28 H 0.8394 0.3885 0.7649 0.051 Uiso 1 1 calc R U . . .
C29 C 0.6391(7) 0.3562(5) 0.7920(3) 0.0343(15) Uani 1 1 d . . . . .
H29 H 0.6333 0.3046 0.7726 0.041 Uiso 1 1 calc R U . . .
C30 C 0.5273(7) 0.3824(5) 0.8251(3) 0.0361(16) Uani 1 1 d . . . . .
H30 H 0.4429 0.3481 0.8303 0.043 Uiso 1 1 calc R U . . .
C31 C 0.5389(6) 0.4603(5) 0.8513(3) 0.0356(15) Uani 1 1 d . . . . .
H31 H 0.4597 0.4797 0.8732 0.043 Uiso 1 1 calc R U . . .
Pd1 Pd 0.65291(4) 0.62623(4) 0.89161(2) 0.02864(16) Uani 1 1 d . . . . .
S1 S 0.35284(17) 0.70701(13) 0.82073(7) 0.0352(4) Uani 1 1 d . . . . .
P1 P 0.63211(16) 0.73169(12) 0.94785(7) 0.0282(4) Uani 1 1 d . . . . .
O1 O 0.2041(4) 0.6892(4) 0.8223(2) 0.0456(12) Uani 1 1 d . . . . .
O2 O 0.4409(5) 0.6748(3) 0.77566(19) 0.0440(12) Uani 1 1 d . . . . .
N1 N 0.4255(5) 0.6587(4) 0.8851(2) 0.0284(12) Uani 1 1 d . . . . .
N2 N 0.6577(5) 0.5095(4) 0.8469(2) 0.0329(12) Uani 1 1 d . . . . .
C1' C 0.2295(6) 0.1340(5) 0.5437(3) 0.0297(14) Uani 1 1 d . . . . .
C2' C 0.1650(8) 0.0679(5) 0.5206(4) 0.060(2) Uani 1 1 d . . . . .
H2' H 0.0830 0.0895 0.4965 0.072 Uiso 1 1 calc R U . . .
C3' C 0.2188(9) -0.0299(6) 0.5323(4) 0.076(3) Uani 1 1 d . . . . .
H3' H 0.1751 -0.0741 0.5146 0.091 Uiso 1 1 calc R U . . .
C4' C 0.3313(9) -0.0641(6) 0.5680(4) 0.070(3) Uani 1 1 d . . . . .
H4' H 0.3636 -0.1325 0.5773 0.085 Uiso 1 1 calc R U . . .
C5' C 0.3977(9) -0.0003(7) 0.5904(4) 0.086(3) Uani 1 1 d . . . . .
H5' H 0.4804 -0.0227 0.6140 0.103 Uiso 1 1 calc R U . . .
C6' C 0.3453(8) 0.0983(6) 0.5789(4) 0.066(2) Uani 1 1 d . . . . .
H6' H 0.3912 0.1422 0.5960 0.079 Uiso 1 1 calc R U . . .
C7' C 0.2734(6) 0.3190(4) 0.4528(2) 0.0261(13) Uani 1 1 d . . . . .
C8' C 0.3379(6) 0.2572(5) 0.4188(3) 0.0381(16) Uani 1 1 d . . . . .
H8' H 0.3371 0.1868 0.4335 0.046 Uiso 1 1 calc R U . . .
C9' C 0.4027(6) 0.3002(5) 0.3637(3) 0.0409(17) Uani 1 1 d . . . . .
H9' H 0.4464 0.2589 0.3404 0.049 Uiso 1 1 calc R U . . .
C10' C 0.4043(7) 0.4044(6) 0.3417(3) 0.0438(18) Uani 1 1 d . . . . .
H10' H 0.4481 0.4337 0.3036 0.053 Uiso 1 1 calc R U . . .
C11' C 0.3431(6) 0.4626(5) 0.3753(3) 0.0414(17) Uani 1 1 d . . . . .
H11' H 0.3432 0.5330 0.3604 0.050 Uiso 1 1 calc R U . . .
C12' C 0.2801(6) 0.4208(5) 0.4314(3) 0.0351(15) Uani 1 1 d . . . . .
H12' H 0.2413 0.4627 0.4552 0.042 Uiso 1 1 calc R U . . .
C13' C -0.0060(6) 0.2847(4) 0.5042(3) 0.0247(13) Uani 1 1 d . . . . .
C14' C -0.1026(6) 0.3064(4) 0.5484(3) 0.0260(14) Uani 1 1 d . . . . .
C15' C -0.2444(6) 0.3228(5) 0.5348(3) 0.0381(16) Uani 1 1 d . . . . .
H15' H -0.3103 0.3361 0.5644 0.046 Uiso 1 1 calc R U . . .
C16' C -0.2926(7) 0.3205(5) 0.4790(3) 0.0434(18) Uani 1 1 d . . . . .
H16' H -0.3910 0.3312 0.4709 0.052 Uiso 1 1 calc R U . . .
C17' C -0.1969(6) 0.3022(5) 0.4341(3) 0.0361(16) Uani 1 1 d . . . . .
H17' H -0.2289 0.3023 0.3952 0.043 Uiso 1 1 calc R U . . .
C18' C -0.0564(6) 0.2844(5) 0.4482(3) 0.0312(15) Uani 1 1 d . . . . .
H18' H 0.0090 0.2713 0.4184 0.037 Uiso 1 1 calc R U . . .
C19' C -0.0975(6) 0.1249(5) 0.6699(3) 0.0340(15) Uani 1 1 d . . . . .
C20' C -0.2066(7) 0.0770(6) 0.6543(3) 0.0516(19) Uani 1 1 d . . . . .
H20' H -0.2921 0.1140 0.6390 0.062 Uiso 1 1 calc R U . . .
C21' C -0.1922(9) -0.0227(6) 0.6607(4) 0.067(2) Uani 1 1 d . . . . .
H21' H -0.2694 -0.0550 0.6510 0.080 Uiso 1 1 calc R U . . .
C22' C -0.0680(10) -0.0783(6) 0.6809(3) 0.059(2) Uani 1 1 d . . . . .
C23' C 0.0427(9) -0.0294(6) 0.6922(4) 0.063(2) Uani 1 1 d . . . . .
H23' H 0.1306 -0.0656 0.7044 0.075 Uiso 1 1 calc R U . . .
C24' C 0.0294(8) 0.0719(6) 0.6863(3) 0.053(2) Uani 1 1 d . . . . .
H24' H 0.1084 0.1049 0.6935 0.063 Uiso 1 1 calc R U . . .
C25' C -0.0521(12) -0.1910(6) 0.6916(5) 0.103(4) Uani 1 1 d . . . . .
H25D H -0.1393 -0.2140 0.6798 0.155 Uiso 1 1 calc R U . . .
H25E H -0.0346 -0.2229 0.7347 0.155 Uiso 1 1 calc R U . . .
H25F H 0.0276 -0.2085 0.6671 0.155 Uiso 1 1 calc R U . . .
C26' C 0.2630(7) 0.4498(5) 0.6923(3) 0.0400(17) Uani 1 1 d . . . . .
H26' H 0.3524 0.4140 0.6925 0.048 Uiso 1 1 calc R U . . .
C27' C 0.2432(7) 0.5163(5) 0.7282(3) 0.0394(17) Uani 1 1 d . . . . .
H27' H 0.3185 0.5267 0.7517 0.047 Uiso 1 1 calc R U . . .
C28' C 0.1128(7) 0.5664(5) 0.7289(3) 0.0363(16) Uani 1 1 d . . . . .
H28' H 0.0946 0.6101 0.7541 0.044 Uiso 1 1 calc R U . . .
C29' C 0.0099(7) 0.5519(5) 0.6924(3) 0.0346(15) Uani 1 1 d . . . . .
H29' H -0.0801 0.5874 0.6908 0.041 Uiso 1 1 calc R U . . .
C30' C 0.0368(6) 0.4871(5) 0.6587(3) 0.0306(14) Uani 1 1 d . . . . .
H30' H -0.0371 0.4781 0.6341 0.037 Uiso 1 1 calc R U . . .
C31' C 0.3910(6) 0.3699(6) 0.5815(3) 0.0412(18) Uani 1 1 d . . . . .
H31D H 0.4028 0.4407 0.5768 0.062 Uiso 1 1 calc R U . . .
H31E H 0.4238 0.3526 0.5443 0.062 Uiso 1 1 calc R U . . .
H31F H 0.4466 0.3294 0.6159 0.062 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1' C31' 2.071(6) . ?
Pd1' N2' 2.123(5) . ?
Pd1' N1' 2.168(5) . ?
Pd1' P1' 2.192(2) . ?
S1' O1' 1.444(4) . ?
S1' O2' 1.444(4) . ?
S1' N1' 1.605(5) . ?
S1' C19' 1.770(7) . ?
P1' C13' 1.810(6) . ?
P1' C1' 1.817(6) . ?
P1' C7' 1.841(6) . ?
N1' C14' 1.437(7) . ?
N2' C30' 1.335(7) . ?
N2' C26' 1.345(7) . ?
C1 C6 1.380(9) . ?
C1 C2 1.400(10) . ?
C1 P1 1.820(7) . ?
C2 C3 1.420(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.371(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.335(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(11) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.385(8) . ?
C7 C8 1.403(8) . ?
C7 P1 1.824(6) . ?
C8 C9 1.390(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.377(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.375(9) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.391(8) . ?
C13 C14 1.396(8) . ?
C13 P1 1.816(6) . ?
C14 C15 1.400(8) . ?
C14 N1 1.423(7) . ?
C15 C16 1.371(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.375(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.366(9) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.378(9) . ?
C19 C20 1.385(9) . ?
C19 S1 1.780(7) . ?
C20 C21 1.383(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.363(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.366(11) . ?
C22 C25 1.526(11) . ?
C23 C24 1.375(10) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 Pd1 2.102(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 N2 1.333(7) . ?
C27 C28 1.375(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.368(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.367(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(8) . ?
C30 H30 0.9500 . ?
C31 N2 1.349(7) . ?
C31 H31 0.9500 . ?
Pd1 N2 2.147(5) . ?
Pd1 N1 2.168(5) . ?
Pd1 P1 2.200(2) . ?
S1 O1 1.446(4) . ?
S1 O2 1.447(4) . ?
S1 N1 1.599(5) . ?
C1' C6' 1.363(9) . ?
C1' C2' 1.371(9) . ?
C2' C3' 1.380(10) . ?
C2' H2' 0.9500 . ?
C3' C4' 1.342(10) . ?
C3' H3' 0.9500 . ?
C4' C5' 1.346(11) . ?
C4' H4' 0.9500 . ?
C5' C6' 1.387(11) . ?
C5' H5' 0.9500 . ?
C6' H6' 0.9500 . ?
C7' C12' 1.378(8) . ?
C7' C8' 1.406(8) . ?
C8' C9' 1.382(8) . ?
C8' H8' 0.9500 . ?
C9' C10' 1.407(9) . ?
C9' H9' 0.9500 . ?
C10' C11' 1.352(9) . ?
C10' H10' 0.9500 . ?
C11' C12' 1.388(8) . ?
C11' H11' 0.9500 . ?
C12' H12' 0.9500 . ?
C13' C18' 1.382(8) . ?
C13' C14' 1.417(8) . ?
C14' C15' 1.376(8) . ?
C15' C16' 1.380(9) . ?
C15' H15' 0.9500 . ?
C16' C17' 1.407(9) . ?
C16' H16' 0.9500 . ?
C17' C18' 1.368(8) . ?
C17' H17' 0.9500 . ?
C18' H18' 0.9500 . ?
C19' C24' 1.371(9) . ?
C19' C20' 1.380(9) . ?
C20' C21' 1.359(10) . ?
C20' H20' 0.9500 . ?
C21' C22' 1.380(11) . ?
C21' H21' 0.9500 . ?
C22' C23' 1.363(11) . ?
C22' C25' 1.523(10) . ?
C23' C24' 1.382(10) . ?
C23' H23' 0.9500 . ?
C24' H24' 0.9500 . ?
C25' H25D 0.9800 . ?
C25' H25E 0.9800 . ?
C25' H25F 0.9800 . ?
C26' C27' 1.397(9) . ?
C26' H26' 0.9500 . ?
C27' C28' 1.374(8) . ?
C27' H27' 0.9500 . ?
C28' C29' 1.367(8) . ?
C28' H28' 0.9500 . ?
C29' C30' 1.344(8) . ?
C29' H29' 0.9500 . ?
C30' H30' 0.9500 . ?
C31' H31D 0.9800 . ?
C31' H31E 0.9800 . ?
C31' H31F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C31' Pd1' N2' 90.7(2) . . ?
C31' Pd1' N1' 174.2(2) . . ?
N2' Pd1' N1' 94.29(18) . . ?
C31' Pd1' P1' 92.14(17) . . ?
N2' Pd1' P1' 170.98(14) . . ?
N1' Pd1' P1' 82.51(13) . . ?
O1' S1' O2' 116.5(3) . . ?
O1' S1' N1' 106.7(3) . . ?
O2' S1' N1' 113.2(3) . . ?
O1' S1' C19' 106.7(3) . . ?
O2' S1' C19' 105.6(3) . . ?
N1' S1' C19' 107.6(3) . . ?
C13' P1' C1' 108.1(3) . . ?
C13' P1' C7' 103.9(3) . . ?
C1' P1' C7' 104.3(3) . . ?
C13' P1' Pd1' 101.46(19) . . ?
C1' P1' Pd1' 118.6(2) . . ?
C7' P1' Pd1' 119.2(2) . . ?
C14' N1' S1' 117.5(4) . . ?
C14' N1' Pd1' 114.3(3) . . ?
S1' N1' Pd1' 122.2(3) . . ?
C30' N2' C26' 116.2(5) . . ?
C30' N2' Pd1' 117.2(4) . . ?
C26' N2' Pd1' 126.4(4) . . ?
C6 C1 C2 119.0(7) . . ?
C6 C1 P1 119.2(6) . . ?
C2 C1 P1 121.8(6) . . ?
C1 C2 C3 118.1(8) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C4 C3 C2 120.4(9) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 120.7(9) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 120.5(10) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 121.2(9) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C12 C7 C8 118.8(6) . . ?
C12 C7 P1 119.0(5) . . ?
C8 C7 P1 122.1(5) . . ?
C9 C8 C7 119.8(6) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C8 120.1(7) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 120.6(7) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 119.1(7) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C7 121.6(6) . . ?
C11 C12 H12 119.2 . . ?
C7 C12 H12 119.2 . . ?
C18 C13 C14 120.2(5) . . ?
C18 C13 P1 124.5(5) . . ?
C14 C13 P1 115.1(4) . . ?
C13 C14 C15 117.9(5) . . ?
C13 C14 N1 118.3(5) . . ?
C15 C14 N1 123.7(5) . . ?
C16 C15 C14 120.8(6) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 120.6(6) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 119.9(6) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C13 120.6(6) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C24 C19 C20 118.0(7) . . ?
C24 C19 S1 121.3(5) . . ?
C20 C19 S1 120.7(5) . . ?
C21 C20 C19 119.9(7) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 121.7(8) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C21 C22 C23 118.3(8) . . ?
C21 C22 C25 120.8(9) . . ?
C23 C22 C25 120.8(8) . . ?
C22 C23 C24 121.1(8) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C19 121.0(7) . . ?
C23 C24 H24 119.5 . . ?
C19 C24 H24 119.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Pd1 C26 H26A 109.5 . . ?
Pd1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Pd1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C27 C28 122.8(6) . . ?
N2 C27 H27 118.6 . . ?
C28 C27 H27 118.6 . . ?
C29 C28 C27 120.1(6) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C28 118.4(6) . . ?
C30 C29 H29 120.8 . . ?
C28 C29 H29 120.8 . . ?
C29 C30 C31 118.9(6) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
N2 C31 C30 122.9(6) . . ?
N2 C31 H31 118.6 . . ?
C30 C31 H31 118.6 . . ?
C26 Pd1 N2 90.6(2) . . ?
C26 Pd1 N1 174.39(19) . . ?
N2 Pd1 N1 94.95(18) . . ?
C26 Pd1 P1 92.31(16) . . ?
N2 Pd1 P1 171.99(14) . . ?
N1 Pd1 P1 82.08(13) . . ?
O1 S1 O2 116.9(3) . . ?
O1 S1 N1 112.1(3) . . ?
O2 S1 N1 107.1(3) . . ?
O1 S1 C19 105.9(3) . . ?
O2 S1 C19 107.0(3) . . ?
N1 S1 C19 107.4(3) . . ?
C13 P1 C1 109.0(3) . . ?
C13 P1 C7 104.8(3) . . ?
C1 P1 C7 103.9(3) . . ?
C13 P1 Pd1 101.56(19) . . ?
C1 P1 Pd1 116.9(2) . . ?
C7 P1 Pd1 119.8(2) . . ?
C14 N1 S1 117.1(4) . . ?
C14 N1 Pd1 113.9(3) . . ?
S1 N1 Pd1 120.9(3) . . ?
C27 N2 C31 117.0(5) . . ?
C27 N2 Pd1 126.5(4) . . ?
C31 N2 Pd1 116.6(4) . . ?
C6' C1' C2' 117.2(6) . . ?
C6' C1' P1' 118.7(5) . . ?
C2' C1' P1' 123.9(5) . . ?
C1' C2' C3' 120.3(6) . . ?
C1' C2' H2' 119.9 . . ?
C3' C2' H2' 119.9 . . ?
C4' C3' C2' 121.6(7) . . ?
C4' C3' H3' 119.2 . . ?
C2' C3' H3' 119.2 . . ?
C3' C4' C5' 119.2(8) . . ?
C3' C4' H4' 120.4 . . ?
C5' C4' H4' 120.4 . . ?
C4' C5' C6' 119.8(7) . . ?
C4' C5' H5' 120.1 . . ?
C6' C5' H5' 120.1 . . ?
C1' C6' C5' 121.8(7) . . ?
C1' C6' H6' 119.1 . . ?
C5' C6' H6' 119.1 . . ?
C12' C7' C8' 119.3(6) . . ?
C12' C7' P1' 119.4(5) . . ?
C8' C7' P1' 121.3(5) . . ?
C9' C8' C7' 119.2(6) . . ?
C9' C8' H8' 120.4 . . ?
C7' C8' H8' 120.4 . . ?
C8' C9' C10' 120.6(6) . . ?
C8' C9' H9' 119.7 . . ?
C10' C9' H9' 119.7 . . ?
C11' C10' C9' 119.3(6) . . ?
C11' C10' H10' 120.3 . . ?
C9' C10' H10' 120.3 . . ?
C10' C11' C12' 120.9(7) . . ?
C10' C11' H11' 119.5 . . ?
C12' C11' H11' 119.5 . . ?
C7' C12' C11' 120.6(6) . . ?
C7' C12' H12' 119.7 . . ?
C11' C12' H12' 119.7 . . ?
C18' C13' C14' 119.0(5) . . ?
C18' C13' P1' 125.0(4) . . ?
C14' C13' P1' 115.9(4) . . ?
C15' C14' C13' 118.7(5) . . ?
C15' C14' N1' 124.5(5) . . ?
C13' C14' N1' 116.7(5) . . ?
C14' C15' C16' 121.3(6) . . ?
C14' C15' H15' 119.4 . . ?
C16' C15' H15' 119.4 . . ?
C15' C16' C17' 120.5(6) . . ?
C15' C16' H16' 119.8 . . ?
C17' C16' H16' 119.8 . . ?
C18' C17' C16' 118.0(6) . . ?
C18' C17' H17' 121.0 . . ?
C16' C17' H17' 121.0 . . ?
C17' C18' C13' 122.6(6) . . ?
C17' C18' H18' 118.7 . . ?
C13' C18' H18' 118.7 . . ?
C24' C19' C20' 118.6(7) . . ?
C24' C19' S1' 119.5(5) . . ?
C20' C19' S1' 121.8(5) . . ?
C21' C20' C19' 120.3(7) . . ?
C21' C20' H20' 119.9 . . ?
C19' C20' H20' 119.9 . . ?
C20' C21' C22' 121.5(7) . . ?
C20' C21' H21' 119.2 . . ?
C22' C21' H21' 119.2 . . ?
C23' C22' C21' 117.9(7) . . ?
C23' C22' C25' 119.7(8) . . ?
C21' C22' C25' 122.4(8) . . ?
C22' C23' C24' 121.2(7) . . ?
C22' C23' H23' 119.4 . . ?
C24' C23' H23' 119.4 . . ?
C19' C24' C23' 120.1(7) . . ?
C19' C24' H24' 119.9 . . ?
C23' C24' H24' 119.9 . . ?
C22' C25' H25D 109.5 . . ?
C22' C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
C22' C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
N2' C26' C27' 122.5(6) . . ?
N2' C26' H26' 118.8 . . ?
C27' C26' H26' 118.8 . . ?
C28' C27' C26' 118.7(6) . . ?
C28' C27' H27' 120.6 . . ?
C26' C27' H27' 120.6 . . ?
C29' C28' C27' 118.3(6) . . ?
C29' C28' H28' 120.9 . . ?
C27' C28' H28' 120.9 . . ?
C30' C29' C28' 119.7(6) . . ?
C30' C29' H29' 120.2 . . ?
C28' C29' H29' 120.2 . . ?
N2' C30' C29' 124.6(6) . . ?
N2' C30' H30' 117.7 . . ?
C29' C30' H30' 117.7 . . ?
Pd1' C31' H31D 109.5 . . ?
Pd1' C31' H31E 109.5 . . ?
H31D C31' H31E 109.5 . . ?
Pd1' C31' H31F 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1' S1' N1' C14' 176.0(4) . . . . ?
O2' S1' N1' C14' -54.5(5) . . . . ?
C19' S1' N1' C14' 61.8(5) . . . . ?
O1' S1' N1' Pd1' 24.8(4) . . . . ?
O2' S1' N1' Pd1' 154.3(3) . . . . ?
C19' S1' N1' Pd1' -89.5(3) . . . . ?
C6 C1 C2 C3 -1.5(10) . . . . ?
P1 C1 C2 C3 178.8(5) . . . . ?
C1 C2 C3 C4 0.3(12) . . . . ?
C2 C3 C4 C5 0.8(14) . . . . ?
C3 C4 C5 C6 -0.6(15) . . . . ?
C2 C1 C6 C5 1.7(11) . . . . ?
P1 C1 C6 C5 -178.6(6) . . . . ?
C4 C5 C6 C1 -0.7(13) . . . . ?
C12 C7 C8 C9 0.0(9) . . . . ?
P1 C7 C8 C9 176.1(5) . . . . ?
C7 C8 C9 C10 -0.4(10) . . . . ?
C8 C9 C10 C11 1.1(10) . . . . ?
C9 C10 C11 C12 -1.5(10) . . . . ?
C10 C11 C12 C7 1.1(9) . . . . ?
C8 C7 C12 C11 -0.4(9) . . . . ?
P1 C7 C12 C11 -176.6(5) . . . . ?
C18 C13 C14 C15 2.3(9) . . . . ?
P1 C13 C14 C15 176.7(4) . . . . ?
C18 C13 C14 N1 -175.6(5) . . . . ?
P1 C13 C14 N1 -1.2(7) . . . . ?
C13 C14 C15 C16 -2.6(9) . . . . ?
N1 C14 C15 C16 175.3(6) . . . . ?
C14 C15 C16 C17 1.8(10) . . . . ?
C15 C16 C17 C18 -0.8(11) . . . . ?
C16 C17 C18 C13 0.6(10) . . . . ?
C14 C13 C18 C17 -1.4(10) . . . . ?
P1 C13 C18 C17 -175.2(5) . . . . ?
C24 C19 C20 C21 1.5(10) . . . . ?
S1 C19 C20 C21 -177.7(6) . . . . ?
C19 C20 C21 C22 -1.5(11) . . . . ?
C20 C21 C22 C23 0.5(12) . . . . ?
C20 C21 C22 C25 178.8(7) . . . . ?
C21 C22 C23 C24 0.4(11) . . . . ?
C25 C22 C23 C24 -177.8(7) . . . . ?
C22 C23 C24 C19 -0.4(11) . . . . ?
C20 C19 C24 C23 -0.6(10) . . . . ?
S1 C19 C24 C23 178.6(5) . . . . ?
N2 C27 C28 C29 -0.4(10) . . . . ?
C27 C28 C29 C30 -0.7(10) . . . . ?
C28 C29 C30 C31 1.9(9) . . . . ?
C29 C30 C31 N2 -2.0(10) . . . . ?
C24 C19 S1 O1 -147.3(5) . . . . ?
C20 C19 S1 O1 31.8(6) . . . . ?
C24 C19 S1 O2 -21.9(6) . . . . ?
C20 C19 S1 O2 157.2(5) . . . . ?
C24 C19 S1 N1 92.7(6) . . . . ?
C20 C19 S1 N1 -88.1(6) . . . . ?
C18 C13 P1 C1 -81.4(6) . . . . ?
C14 C13 P1 C1 104.5(5) . . . . ?
C18 C13 P1 C7 29.3(6) . . . . ?
C14 C13 P1 C7 -144.8(4) . . . . ?
C18 C13 P1 Pd1 154.6(5) . . . . ?
C14 C13 P1 Pd1 -19.5(5) . . . . ?
C6 C1 P1 C13 -159.0(5) . . . . ?
C2 C1 P1 C13 20.7(6) . . . . ?
C6 C1 P1 C7 89.8(6) . . . . ?
C2 C1 P1 C7 -90.5(6) . . . . ?
C6 C1 P1 Pd1 -44.6(6) . . . . ?
C2 C1 P1 Pd1 135.1(5) . . . . ?
C12 C7 P1 C13 83.2(5) . . . . ?
C8 C7 P1 C13 -92.9(5) . . . . ?
C12 C7 P1 C1 -162.5(5) . . . . ?
C8 C7 P1 C1 21.4(6) . . . . ?
C12 C7 P1 Pd1 -29.7(5) . . . . ?
C8 C7 P1 Pd1 154.2(4) . . . . ?
C13 C14 N1 S1 -125.8(5) . . . . ?
C15 C14 N1 S1 56.4(7) . . . . ?
C13 C14 N1 Pd1 23.2(6) . . . . ?
C15 C14 N1 Pd1 -154.6(5) . . . . ?
O1 S1 N1 C14 -54.8(5) . . . . ?
O2 S1 N1 C14 175.7(4) . . . . ?
C19 S1 N1 C14 61.2(5) . . . . ?
O1 S1 N1 Pd1 158.5(3) . . . . ?
O2 S1 N1 Pd1 29.0(4) . . . . ?
C19 S1 N1 Pd1 -85.6(4) . . . . ?
C28 C27 N2 C31 0.4(9) . . . . ?
C28 C27 N2 Pd1 -179.4(5) . . . . ?
C30 C31 N2 C27 0.9(9) . . . . ?
C30 C31 N2 Pd1 -179.3(5) . . . . ?
C13' P1' C1' C6' -158.8(6) . . . . ?
C7' P1' C1' C6' 91.1(6) . . . . ?
Pd1' P1' C1' C6' -44.3(6) . . . . ?
C13' P1' C1' C2' 26.5(7) . . . . ?
C7' P1' C1' C2' -83.6(6) . . . . ?
Pd1' P1' C1' C2' 141.1(6) . . . . ?
C6' C1' C2' C3' -1.2(12) . . . . ?
P1' C1' C2' C3' 173.5(7) . . . . ?
C1' C2' C3' C4' 2.5(14) . . . . ?
C2' C3' C4' C5' -3.5(15) . . . . ?
C3' C4' C5' C6' 3.2(16) . . . . ?
C2' C1' C6' C5' 1.0(12) . . . . ?
P1' C1' C6' C5' -174.0(7) . . . . ?
C4' C5' C6' C1' -2.0(15) . . . . ?
C13' P1' C7' C12' 79.1(5) . . . . ?
C1' P1' C7' C12' -167.7(5) . . . . ?
Pd1' P1' C7' C12' -32.7(5) . . . . ?
C13' P1' C7' C8' -100.3(5) . . . . ?
C1' P1' C7' C8' 12.9(6) . . . . ?
Pd1' P1' C7' C8' 147.9(4) . . . . ?
C12' C7' C8' C9' -2.1(9) . . . . ?
P1' C7' C8' C9' 177.3(5) . . . . ?
C7' C8' C9' C10' 0.0(10) . . . . ?
C8' C9' C10' C11' 0.7(10) . . . . ?
C9' C10' C11' C12' 0.7(10) . . . . ?
C8' C7' C12' C11' 3.4(9) . . . . ?
P1' C7' C12' C11' -176.0(5) . . . . ?
C10' C11' C12' C7' -2.7(9) . . . . ?
C1' P1' C13' C18' -79.3(6) . . . . ?
C7' P1' C13' C18' 31.0(6) . . . . ?
Pd1' P1' C13' C18' 155.3(5) . . . . ?
C1' P1' C13' C14' 104.5(5) . . . . ?
C7' P1' C13' C14' -145.1(4) . . . . ?
Pd1' P1' C13' C14' -20.9(5) . . . . ?
C18' C13' C14' C15' 2.3(9) . . . . ?
P1' C13' C14' C15' 178.7(5) . . . . ?
C18' C13' C14' N1' -175.5(5) . . . . ?
P1' C13' C14' N1' 0.9(7) . . . . ?
S1' N1' C14' C15' 50.4(8) . . . . ?
Pd1' N1' C14' C15' -156.2(5) . . . . ?
S1' N1' C14' C13' -132.0(5) . . . . ?
Pd1' N1' C14' C13' 21.5(6) . . . . ?
C13' C14' C15' C16' -1.2(10) . . . . ?
N1' C14' C15' C16' 176.4(6) . . . . ?
C14' C15' C16' C17' -0.8(11) . . . . ?
C15' C16' C17' C18' 1.7(10) . . . . ?
C16' C17' C18' C13' -0.7(10) . . . . ?
C14' C13' C18' C17' -1.3(9) . . . . ?
P1' C13' C18' C17' -177.4(5) . . . . ?
O1' S1' C19' C24' -35.4(6) . . . . ?
O2' S1' C19' C24' -160.0(5) . . . . ?
N1' S1' C19' C24' 78.8(6) . . . . ?
O1' S1' C19' C20' 147.0(5) . . . . ?
O2' S1' C19' C20' 22.4(6) . . . . ?
N1' S1' C19' C20' -98.7(6) . . . . ?
C24' C19' C20' C21' 6.2(11) . . . . ?
S1' C19' C20' C21' -176.2(6) . . . . ?
C19' C20' C21' C22' -2.1(13) . . . . ?
C20' C21' C22' C23' -2.4(13) . . . . ?
C20' C21' C22' C25' 176.7(8) . . . . ?
C21' C22' C23' C24' 2.8(12) . . . . ?
C25' C22' C23' C24' -176.3(8) . . . . ?
C20' C19' C24' C23' -5.9(11) . . . . ?
S1' C19' C24' C23' 176.5(6) . . . . ?
C22' C23' C24' C19' 1.4(12) . . . . ?
C30' N2' C26' C27' 0.2(9) . . . . ?
Pd1' N2' C26' C27' 176.2(5) . . . . ?
N2' C26' C27' C28' 1.4(10) . . . . ?
C26' C27' C28' C29' -2.7(9) . . . . ?
C27' C28' C29' C30' 2.3(10) . . . . ?
C26' N2' C30' C29' -0.7(9) . . . . ?
Pd1' N2' C30' C29' -177.0(5) . . . . ?
C28' C29' C30' N2' -0.6(10) . . . . ?

_refine_diff_density_max         1.138
_refine_diff_density_min         -1.230
_refine_diff_density_rms         0.136



####################################################################### 
# 
# 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_mo_NRM651_R_0m
_database_code_depnum_ccdc_archive 'CCDC 1977114'
loop_
_audit_author_name
_audit_author_address
'Rajesh Gonnade'
;CSIR NATIONAL CHEMICAL LABORATORY PUNE INDIA
India
;
_audit_update_record             
;
2020-01-18 deposited with the CCDC.	2021-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H33 N2 O4 P Pd S'
_chemical_formula_sum            'C33 H33 N2 O4 P Pd S'
_chemical_formula_weight         691.04

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'
Pd Pd -0.9988 1.0072 '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'

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

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

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

_cell_length_a                   12.3236(13)
_cell_length_b                   18.867(2)
_cell_length_c                   13.3975(15)
_cell_angle_alpha                90
_cell_angle_beta                 105.039(4)
_cell_angle_gamma                90
_cell_volume                     3008.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9278
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      30.51

_exptl_crystal_description       needle
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_F_000             1416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.781
_shelx_estimated_absorpt_T_min   0.866
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_process_details   'SADABS (BRUKER, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            160280
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.672
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7256
_reflns_number_gt                6681
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+4.0804P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7256
_refine_ls_number_parameters     383
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0237
_refine_ls_wR_factor_ref         0.0605
_refine_ls_wR_factor_gt          0.0568
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.20165(2) 0.56504(2) 0.18774(2) 0.01331(4) Uani 1 1 d . . . . .
S1 S 0.35578(3) 0.41529(2) 0.24429(3) 0.01528(8) Uani 1 1 d . . . . .
P1 P 0.10590(3) 0.55502(2) 0.30500(3) 0.01108(8) Uani 1 1 d . . . . .
O1 O -0.08363(12) 0.58175(8) 0.12345(11) 0.0288(3) Uani 1 1 d . . . . .
O2 O 0.19654(11) 0.68983(7) 0.38353(10) 0.0201(3) Uani 1 1 d . . . . .
O3 O 0.43766(10) 0.46936(7) 0.23955(10) 0.0208(3) Uani 1 1 d . . . . .
O4 O 0.34824(11) 0.35676(7) 0.17268(10) 0.0234(3) Uani 1 1 d . . . . .
N1 N 0.24002(12) 0.45516(7) 0.23544(11) 0.0144(3) Uani 1 1 d . . . . .
N2 N 0.28641(13) 0.57019(8) 0.06915(12) 0.0173(3) Uani 1 1 d . . . . .
C1 C -0.02681(14) 0.59852(9) 0.30184(14) 0.0166(3) Uani 1 1 d . . . . .
C2 C -0.10831(16) 0.60867(10) 0.20853(15) 0.0222(4) Uani 1 1 d . . . . .
C3 C -0.20862(17) 0.64460(12) 0.20861(18) 0.0317(5) Uani 1 1 d . . . . .
H3 H -0.2634 0.6530 0.1453 0.038 Uiso 1 1 calc R U . . .
C4 C -0.22726(18) 0.66753(12) 0.3002(2) 0.0338(5) Uani 1 1 d . . . . .
H4 H -0.2955 0.6912 0.2993 0.041 Uiso 1 1 calc R U . . .
C5 C -0.14914(18) 0.65690(11) 0.39287(18) 0.0288(4) Uani 1 1 d . . . . .
H5 H -0.1633 0.6726 0.4557 0.035 Uiso 1 1 calc R U . . .
C6 C -0.04907(16) 0.62284(10) 0.39306(15) 0.0211(4) Uani 1 1 d . . . . .
H6 H 0.0056 0.6159 0.4568 0.025 Uiso 1 1 calc R U . . .
C7 C -0.1475(2) 0.60828(14) 0.02518(17) 0.0428(6) Uani 1 1 d . . . . .
H7A H -0.2258 0.5927 0.0126 0.064 Uiso 1 1 calc R U . . .
H7B H -0.1157 0.5901 -0.0296 0.064 Uiso 1 1 calc R U . . .
H7C H -0.1447 0.6602 0.0255 0.064 Uiso 1 1 calc R U . . .
C8 C 0.18991(13) 0.57224(9) 0.43547(12) 0.0132(3) Uani 1 1 d . . . . .
C9 C 0.22854(14) 0.64170(9) 0.46103(13) 0.0151(3) Uani 1 1 d . . . . .
C10 C 0.29390(15) 0.65768(10) 0.55962(13) 0.0189(3) Uani 1 1 d . . . . .
H10 H 0.3185 0.7049 0.5771 0.023 Uiso 1 1 calc R U . . .
C11 C 0.32282(15) 0.60371(11) 0.63217(13) 0.0207(4) Uani 1 1 d . . . . .
H11 H 0.3683 0.6143 0.6994 0.025 Uiso 1 1 calc R U . . .
C12 C 0.28656(15) 0.53482(10) 0.60834(13) 0.0202(4) Uani 1 1 d . . . . .
H12 H 0.3072 0.4984 0.6587 0.024 Uiso 1 1 calc R U . . .
C13 C 0.21962(14) 0.51936(9) 0.51005(13) 0.0159(3) Uani 1 1 d . . . . .
H13 H 0.1939 0.4722 0.4937 0.019 Uiso 1 1 calc R U . . .
C14 C 0.22659(18) 0.76224(10) 0.40546(15) 0.0255(4) Uani 1 1 d . . . . .
H14A H 0.1905 0.7800 0.4577 0.038 Uiso 1 1 calc R U . . .
H14B H 0.2015 0.7903 0.3421 0.038 Uiso 1 1 calc R U . . .
H14C H 0.3084 0.7661 0.4317 0.038 Uiso 1 1 calc R U . . .
C15 C 0.07597(14) 0.46099(9) 0.29965(12) 0.0131(3) Uani 1 1 d . . . . .
C16 C 0.15156(13) 0.41890(9) 0.26226(12) 0.0134(3) Uani 1 1 d . . . . .
C17 C 0.13287(15) 0.34571(9) 0.25398(14) 0.0195(3) Uani 1 1 d . . . . .
H17 H 0.1816 0.3164 0.2276 0.023 Uiso 1 1 calc R U . . .
C18 C 0.04341(16) 0.31579(10) 0.28413(15) 0.0222(4) Uani 1 1 d . . . . .
H18 H 0.0322 0.2660 0.2786 0.027 Uiso 1 1 calc R U . . .
C19 C -0.03003(15) 0.35721(10) 0.32212(14) 0.0205(4) Uani 1 1 d . . . . .
H19 H -0.0906 0.3360 0.3430 0.025 Uiso 1 1 calc R U . . .
C20 C -0.01367(14) 0.43021(9) 0.32921(13) 0.0167(3) Uani 1 1 d . . . . .
H20 H -0.0639 0.4592 0.3543 0.020 Uiso 1 1 calc R U . . .
C21 C 0.22976(17) 0.55907(10) -0.02953(14) 0.0213(4) Uani 1 1 d . . . . .
H21 H 0.1509 0.5518 -0.0452 0.026 Uiso 1 1 calc R U . . .
C22 C 0.28216(19) 0.55786(11) -0.10938(15) 0.0280(4) Uani 1 1 d . . . . .
H22 H 0.2400 0.5491 -0.1784 0.034 Uiso 1 1 calc R U . . .
C23 C 0.39681(19) 0.56966(11) -0.08706(16) 0.0300(5) Uani 1 1 d . . . . .
H23 H 0.4350 0.5684 -0.1402 0.036 Uiso 1 1 calc R U . . .
C24 C 0.45432(18) 0.58318(11) 0.01354(17) 0.0267(4) Uani 1 1 d . . . . .
H24 H 0.5326 0.5928 0.0306 0.032 Uiso 1 1 calc R U . . .
C25 C 0.39719(16) 0.58266(10) 0.08975(15) 0.0218(4) Uani 1 1 d . . . . .
H25 H 0.4378 0.5915 0.1592 0.026 Uiso 1 1 calc R U . . .
C26 C 0.14632(16) 0.66602(9) 0.14568(14) 0.0194(3) Uani 1 1 d . . . . .
H26A H 0.2110 0.6978 0.1541 0.029 Uiso 1 1 calc R U . . .
H26B H 0.0989 0.6823 0.1896 0.029 Uiso 1 1 calc R U . . .
H26C H 0.1026 0.6662 0.0733 0.029 Uiso 1 1 calc R U . . .
C27 C 0.39726(14) 0.37748(9) 0.37009(13) 0.0148(3) Uani 1 1 d . . . . .
C28 C 0.42529(14) 0.42239(9) 0.45496(13) 0.0165(3) Uani 1 1 d . . . . .
H28 H 0.4170 0.4722 0.4456 0.020 Uiso 1 1 calc R U . . .
C29 C 0.46543(15) 0.39452(10) 0.55334(14) 0.0187(3) Uani 1 1 d . . . . .
H29 H 0.4856 0.4256 0.6110 0.022 Uiso 1 1 calc R U . . .
C30 C 0.47663(14) 0.32149(10) 0.56896(14) 0.0180(3) Uani 1 1 d . . . . .
C31 C 0.44436(16) 0.27715(10) 0.48325(15) 0.0231(4) Uani 1 1 d . . . . .
H31 H 0.4487 0.2272 0.4927 0.028 Uiso 1 1 calc R U . . .
C32 C 0.40583(16) 0.30478(10) 0.38408(14) 0.0213(4) Uani 1 1 d . . . . .
H32 H 0.3855 0.2739 0.3262 0.026 Uiso 1 1 calc R U . . .
C33 C 0.52549(17) 0.29154(11) 0.67562(15) 0.0249(4) Uani 1 1 d . . . . .
H33A H 0.6067 0.3002 0.6963 0.037 Uiso 1 1 calc R U . . .
H33B H 0.5112 0.2404 0.6750 0.037 Uiso 1 1 calc R U . . .
H33C H 0.4903 0.3146 0.7248 0.037 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C26 2.0525(17) . ?
Pd1 N2 2.1181(15) . ?
Pd1 N1 2.1847(14) . ?
Pd1 P1 2.2040(5) . ?
S1 O3 1.4479(14) . ?
S1 O4 1.4499(13) . ?
S1 N1 1.5897(14) . ?
S1 C27 1.7787(17) . ?
P1 C15 1.8098(17) . ?
P1 C8 1.8149(17) . ?
P1 C1 1.8205(17) . ?
O1 C2 1.353(3) . ?
O1 C7 1.437(2) . ?
O2 C9 1.359(2) . ?
O2 C14 1.426(2) . ?
N1 C16 1.410(2) . ?
N2 C25 1.341(2) . ?
N2 C21 1.342(2) . ?
C1 C6 1.398(3) . ?
C1 C2 1.399(2) . ?
C2 C3 1.410(3) . ?
C3 C4 1.375(3) . ?
C4 C5 1.375(3) . ?
C5 C6 1.390(3) . ?
C8 C13 1.392(2) . ?
C8 C9 1.406(2) . ?
C9 C10 1.390(2) . ?
C10 C11 1.389(3) . ?
C11 C12 1.385(3) . ?
C12 C13 1.391(2) . ?
C15 C20 1.393(2) . ?
C15 C16 1.411(2) . ?
C16 C17 1.400(2) . ?
C17 C18 1.389(3) . ?
C18 C19 1.388(3) . ?
C19 C20 1.392(2) . ?
C21 C22 1.386(3) . ?
C22 C23 1.384(3) . ?
C23 C24 1.374(3) . ?
C24 C25 1.383(3) . ?
C27 C32 1.385(2) . ?
C27 C28 1.388(2) . ?
C28 C29 1.386(2) . ?
C29 C30 1.395(3) . ?
C30 C31 1.393(3) . ?
C30 C33 1.509(2) . ?
C31 C32 1.391(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
C26 Pd1 N2 86.84(6) . . ?
C26 Pd1 N1 172.93(6) . . ?
N2 Pd1 N1 98.71(5) . . ?
C26 Pd1 P1 94.25(5) . . ?
N2 Pd1 P1 176.40(4) . . ?
N1 Pd1 P1 79.95(4) . . ?
O3 S1 O4 115.68(8) . . ?
O3 S1 N1 106.58(8) . . ?
O4 S1 N1 114.14(8) . . ?
O3 S1 C27 106.97(8) . . ?
O4 S1 C27 105.96(8) . . ?
N1 S1 C27 106.99(8) . . ?
C15 P1 C8 105.85(7) . . ?
C15 P1 C1 105.57(8) . . ?
C8 P1 C1 103.07(8) . . ?
C15 P1 Pd1 101.37(5) . . ?
C8 P1 Pd1 113.21(5) . . ?
C1 P1 Pd1 126.06(6) . . ?
C2 O1 C7 116.84(18) . . ?
C9 O2 C14 118.33(14) . . ?
C16 N1 S1 119.30(12) . . ?
C16 N1 Pd1 114.32(10) . . ?
S1 N1 Pd1 126.36(8) . . ?
C25 N2 C21 118.14(16) . . ?
C25 N2 Pd1 121.83(12) . . ?
C21 N2 Pd1 120.01(13) . . ?
C6 C1 C2 118.57(17) . . ?
C6 C1 P1 120.44(13) . . ?
C2 C1 P1 120.99(14) . . ?
O1 C2 C1 115.81(17) . . ?
O1 C2 C3 124.74(18) . . ?
C1 C2 C3 119.44(19) . . ?
C4 C3 C2 120.09(19) . . ?
C5 C4 C3 121.35(19) . . ?
C4 C5 C6 118.8(2) . . ?
C5 C6 C1 121.71(19) . . ?
C13 C8 C9 118.94(15) . . ?
C13 C8 P1 122.76(13) . . ?
C9 C8 P1 118.28(12) . . ?
O2 C9 C10 124.26(16) . . ?
O2 C9 C8 115.10(14) . . ?
C10 C9 C8 120.64(16) . . ?
C11 C10 C9 119.09(17) . . ?
C12 C11 C10 121.20(16) . . ?
C11 C12 C13 119.45(17) . . ?
C12 C13 C8 120.67(17) . . ?
C20 C15 C16 120.77(15) . . ?
C20 C15 P1 124.46(13) . . ?
C16 C15 P1 114.78(12) . . ?
C17 C16 N1 125.50(15) . . ?
C17 C16 C15 118.23(15) . . ?
N1 C16 C15 116.27(14) . . ?
C18 C17 C16 120.31(17) . . ?
C19 C18 C17 121.34(17) . . ?
C18 C19 C20 119.04(16) . . ?
C19 C20 C15 120.30(16) . . ?
N2 C21 C22 122.39(19) . . ?
C23 C22 C21 118.98(19) . . ?
C24 C23 C22 118.66(18) . . ?
C23 C24 C25 119.4(2) . . ?
N2 C25 C24 122.37(19) . . ?
C32 C27 C28 119.99(16) . . ?
C32 C27 S1 121.23(13) . . ?
C28 C27 S1 118.73(13) . . ?
C29 C28 C27 119.95(16) . . ?
C28 C29 C30 120.96(16) . . ?
C31 C30 C29 118.27(16) . . ?
C31 C30 C33 120.94(17) . . ?
C29 C30 C33 120.76(17) . . ?
C32 C31 C30 121.07(17) . . ?
C27 C32 C31 119.71(17) . . ?

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
O3 S1 N1 C16 -164.90(12) . . . . ?
O4 S1 N1 C16 66.13(15) . . . . ?
C27 S1 N1 C16 -50.73(14) . . . . ?
O3 S1 N1 Pd1 13.60(12) . . . . ?
O4 S1 N1 Pd1 -115.37(10) . . . . ?
C27 S1 N1 Pd1 127.77(10) . . . . ?
C15 P1 C1 C6 99.45(15) . . . . ?
C8 P1 C1 C6 -11.39(16) . . . . ?
Pd1 P1 C1 C6 -143.42(12) . . . . ?
C15 P1 C1 C2 -80.87(16) . . . . ?
C8 P1 C1 C2 168.29(14) . . . . ?
Pd1 P1 C1 C2 36.26(17) . . . . ?
C7 O1 C2 C1 -162.34(18) . . . . ?
C7 O1 C2 C3 18.3(3) . . . . ?
C6 C1 C2 O1 -177.71(16) . . . . ?
P1 C1 C2 O1 2.6(2) . . . . ?
C6 C1 C2 C3 1.7(3) . . . . ?
P1 C1 C2 C3 -177.97(14) . . . . ?
O1 C2 C3 C4 177.46(19) . . . . ?
C1 C2 C3 C4 -1.9(3) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
C3 C4 C5 C6 0.6(3) . . . . ?
C4 C5 C6 C1 -0.8(3) . . . . ?
C2 C1 C6 C5 -0.4(3) . . . . ?
P1 C1 C6 C5 179.31(15) . . . . ?
C15 P1 C8 C13 -0.29(16) . . . . ?
C1 P1 C8 C13 110.34(14) . . . . ?
Pd1 P1 C8 C13 -110.45(13) . . . . ?
C15 P1 C8 C9 178.17(13) . . . . ?
C1 P1 C8 C9 -71.20(14) . . . . ?
Pd1 P1 C8 C9 68.00(13) . . . . ?
C14 O2 C9 C10 -3.4(3) . . . . ?
C14 O2 C9 C8 176.16(16) . . . . ?
C13 C8 C9 O2 179.42(15) . . . . ?
P1 C8 C9 O2 0.9(2) . . . . ?
C13 C8 C9 C10 -1.0(2) . . . . ?
P1 C8 C9 C10 -179.51(13) . . . . ?
O2 C9 C10 C11 -179.02(16) . . . . ?
C8 C9 C10 C11 1.4(3) . . . . ?
C9 C10 C11 C12 -0.8(3) . . . . ?
C10 C11 C12 C13 -0.2(3) . . . . ?
C11 C12 C13 C8 0.7(3) . . . . ?
C9 C8 C13 C12 -0.1(2) . . . . ?
P1 C8 C13 C12 178.38(13) . . . . ?
C8 P1 C15 C20 85.84(15) . . . . ?
C1 P1 C15 C20 -23.01(16) . . . . ?
Pd1 P1 C15 C20 -155.80(13) . . . . ?
C8 P1 C15 C16 -94.20(13) . . . . ?
C1 P1 C15 C16 156.94(12) . . . . ?
Pd1 P1 C15 C16 24.15(13) . . . . ?
S1 N1 C16 C17 -29.3(2) . . . . ?
Pd1 N1 C16 C17 152.02(14) . . . . ?
S1 N1 C16 C15 151.23(12) . . . . ?
Pd1 N1 C16 C15 -27.44(18) . . . . ?
C20 C15 C16 C17 1.1(2) . . . . ?
P1 C15 C16 C17 -178.84(13) . . . . ?
C20 C15 C16 N1 -179.37(15) . . . . ?
P1 C15 C16 N1 0.67(19) . . . . ?
N1 C16 C17 C18 179.18(16) . . . . ?
C15 C16 C17 C18 -1.4(3) . . . . ?
C16 C17 C18 C19 0.6(3) . . . . ?
C17 C18 C19 C20 0.5(3) . . . . ?
C18 C19 C20 C15 -0.7(3) . . . . ?
C16 C15 C20 C19 -0.1(3) . . . . ?
P1 C15 C20 C19 179.88(14) . . . . ?
C25 N2 C21 C22 2.1(3) . . . . ?
Pd1 N2 C21 C22 -176.28(14) . . . . ?
N2 C21 C22 C23 -1.1(3) . . . . ?
C21 C22 C23 C24 -0.9(3) . . . . ?
C22 C23 C24 C25 1.8(3) . . . . ?
C21 N2 C25 C24 -1.1(3) . . . . ?
Pd1 N2 C25 C24 177.20(14) . . . . ?
C23 C24 C25 N2 -0.8(3) . . . . ?
O3 S1 C27 C32 -129.75(15) . . . . ?
O4 S1 C27 C32 -5.80(17) . . . . ?
N1 S1 C27 C32 116.34(15) . . . . ?
O3 S1 C27 C28 47.85(15) . . . . ?
O4 S1 C27 C28 171.81(14) . . . . ?
N1 S1 C27 C28 -66.05(15) . . . . ?
C32 C27 C28 C29 2.2(3) . . . . ?
S1 C27 C28 C29 -175.47(13) . . . . ?
C27 C28 C29 C30 -1.0(3) . . . . ?
C28 C29 C30 C31 -1.2(3) . . . . ?
C28 C29 C30 C33 177.10(17) . . . . ?
C29 C30 C31 C32 2.3(3) . . . . ?
C33 C30 C31 C32 -175.97(18) . . . . ?
C28 C27 C32 C31 -1.1(3) . . . . ?
S1 C27 C32 C31 176.52(15) . . . . ?
C30 C31 C32 C27 -1.2(3) . . . . ?

_refine_diff_density_max         1.189
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.064



