#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:43:57 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263744 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/66/7706600.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7706600
loop_
_publ_author_name
'Mote, Nilesh R.'
'Gaikwad, Shahaji R.'
'Khopade, Kishor V.'
'Gonnade, Rajesh G.'
'Chikkali, Samir H.'
_publ_section_title
;
 Controlled di-lithiation enabled synthesis of phosphine-sulfonamide
 ligands and implications in ethylene oligomerization.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3717
_journal_page_last               3723
_journal_paper_doi               10.1039/d1dt00093d
_journal_volume                  50
_journal_year                    2021
_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
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-01-13 deposited with the CCDC.	2021-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                91.745(8)
_cell_angle_beta                 100.761(8)
_cell_angle_gamma                95.062(9)
_cell_formula_units_Z            2
_cell_length_a                   9.959(2)
_cell_length_b                   11.496(3)
_cell_length_c                   13.574(3)
_cell_measurement_reflns_used    9681
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.34
_cell_volume                     1519.0(6)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_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_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            50137
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.997
_diffrn_reflns_theta_min         2.614
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'Incoatech I\mS HB'
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (BRUKER, 2016)'
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.065
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         7286
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0260P)²+1.9223P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0720
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6609
_reflns_number_total             7286
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00093d2.cif
_cod_data_source_block           mo_Nilesh_13_11_2018_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7706599--7706603.cif.
;
_cod_database_code               7706600
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.861
_shelx_estimated_absorpt_t_max   0.977
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 . . .
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'
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_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_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) . . . . ?
