#------------------------------------------------------------------------------
#$Date: 2024-03-04 21:54:36 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290103 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/26/7132610.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_7132610
loop_
_publ_author_name
'Liang, Qianqian'
'Cai, Yan'
'Jiang, Wenjun'
'Pang, Mengdi'
'Fan, Liming'
'Zhang, Guoying'
_publ_section_title
;
 Palladium-catalyzed allylation and carbonylation: access to
 allylhydrazones and allyl acylhydrazones.
;
_journal_issue                   12
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1638
_journal_page_last               1641
_journal_paper_doi               10.1039/d3cc05531k
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C49 H41 F3 O4 P2 Pd S'
_chemical_formula_weight         951.22
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2023-03-20 deposited with the CCDC.	2024-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.380(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.2641(11)
_cell_length_b                   18.7713(17)
_cell_length_c                   12.8967(12)
_cell_measurement_reflns_used    1868
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.962
_cell_measurement_theta_min      2.49
_cell_volume                     2198.6(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1069
_diffrn_reflns_av_sigmaI/netI    0.1122
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10808
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  0.9649
_exptl_absorpt_correction_T_min  0.8598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         3991
_refine_ls_number_restraints     296
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.1392
_refine_ls_R_factor_gt           0.0785
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0979P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1853
_refine_ls_wR_factor_ref         0.2120
_reflns_number_gt                2260
_reflns_number_total             3991
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3cc05531k2.cif
_cod_data_source_block           220627b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7132604--7132610.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               7132610
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.18495(9) 0.2500 0.74372(7) 0.0568(4) Uani 1 2 d S . .
P1 P 0.1357(2) 0.14889(12) 0.63511(17) 0.0607(6) Uani 1 1 d . . .
S1 S 0.3350(7) 0.7211(4) 0.0891(6) 0.144(3) Uani 0.50 1 d PDU . .
F1 F 0.4646(18) 0.7500 -0.0576(14) 0.221(7) Uani 0.649(13) 2 d SPDU A 1
F2 F 0.2387(14) 0.7007(7) -0.0927(11) 0.238(6) Uani 0.649(13) 1 d PDU A 1
F1' F 0.1863(19) 0.7500 -0.0847(16) 0.221(7) Uani 0.351(13) 2 d SPD A 2
F2' F 0.418(3) 0.6906(13) -0.0256(19) 0.238(6) Uani 0.351(13) 1 d PD A 2
O1 O 0.1346(7) 0.2500 0.4699(6) 0.064(2) Uani 1 2 d S . .
O2 O 0.4579(13) 0.7500 0.1624(11) 0.214(5) Uani 1 2 d SDU . .
O3 O 0.1974(12) 0.7500 0.1079(12) 0.215(5) Uani 1 2 d SDU . .
O4 O 0.3550(19) 0.6472(6) 0.0650(16) 0.206(7) Uani 0.50 1 d PDU . .
C1 C 0.1980(8) 0.1334(5) 0.5122(7) 0.061(2) Uani 1 1 d . . .
C2 C 0.1954(8) 0.1873(5) 0.4428(6) 0.062(2) Uani 1 1 d . . .
C3 C 0.2460(9) 0.1846(5) 0.3483(7) 0.072(2) Uani 1 1 d . . .
C4 C 0.2993(9) 0.1192(6) 0.3249(8) 0.086(3) Uani 1 1 d . . .
H4 H 0.3366 0.1139 0.2635 0.103 Uiso 1 1 calc R . .
C5 C 0.2981(11) 0.0624(6) 0.3901(9) 0.096(3) Uani 1 1 d . . .
H5 H 0.3303 0.0184 0.3703 0.116 Uiso 1 1 calc R . .
C6 C 0.2509(9) 0.0679(5) 0.4843(7) 0.078(3) Uani 1 1 d . . .
H6 H 0.2542 0.0287 0.5288 0.093 Uiso 1 1 calc R . .
C7 C 0.2343(15) 0.2500 0.2789(11) 0.092(4) Uani 1 2 d S . .
C8 C 0.0814(18) 0.2500 0.2049(12) 0.133(6) Uani 1 2 d S . .
H8A H 0.0102 0.2704 0.2412 0.199 Uiso 0.50 1 calc PR . .
H8B H 0.0534 0.2020 0.1847 0.199 Uiso 0.50 1 calc PR . .
H8C H 0.0853 0.2776 0.1429 0.199 Uiso 0.50 1 calc PR . .
C9 C 0.3499(19) 0.2500 0.2118(12) 0.119(6) Uani 1 2 d S . .
H9A H 0.3406 0.2924 0.1694 0.179 Uiso 0.50 1 calc PR . .
H9B H 0.3370 0.2090 0.1665 0.179 Uiso 0.50 1 calc PR . .
H9C H 0.4458 0.2486 0.2566 0.179 Uiso 1 2 calc SR . .
C10 C -0.0622(9) 0.1424(5) 0.5967(7) 0.072(2) Uani 1 1 d . . .
C11 C -0.1434(10) 0.1569(7) 0.6724(9) 0.119(5) Uani 1 1 d . . .
H11 H -0.0959 0.1668 0.7414 0.143 Uiso 1 1 calc R . .
C12 C -0.2971(11) 0.1570(8) 0.6464(11) 0.146(6) Uani 1 1 d . . .
H12 H -0.3516 0.1674 0.6978 0.175 Uiso 1 1 calc R . .
C13 C -0.3642(10) 0.1425(6) 0.5498(11) 0.115(4) Uani 1 1 d . . .
H13 H -0.4665 0.1414 0.5328 0.138 Uiso 1 1 calc R . .
C14 C -0.2853(10) 0.1293(6) 0.4750(9) 0.103(3) Uani 1 1 d . . .
H14 H -0.3343 0.1200 0.4062 0.123 Uiso 1 1 calc R . .
C15 C -0.1343(9) 0.1290(5) 0.4974(8) 0.083(3) Uani 1 1 d . . .
H15 H -0.0820 0.1197 0.4443 0.100 Uiso 1 1 calc R . .
C16 C 0.1980(11) 0.0679(5) 0.7038(7) 0.077(2) Uani 1 1 d . . .
C17 C 0.1058(15) 0.0111(7) 0.7158(9) 0.107(4) Uani 1 1 d . . .
H17 H 0.0052 0.0140 0.6886 0.129 Uiso 1 1 calc R . .
C18 C 0.164(3) -0.0487(10) 0.7676(15) 0.159(8) Uani 1 1 d . . .
H18 H 0.1025 -0.0860 0.7790 0.191 Uiso 1 1 calc R . .
C19 C 0.311(3) -0.0534(11) 0.8023(17) 0.190(12) Uani 1 1 d . . .
H19 H 0.3492 -0.0955 0.8348 0.227 Uiso 1 1 calc R . .
C20 C 0.406(2) -0.0013(10) 0.7928(12) 0.165(7) Uani 1 1 d . . .
H20 H 0.5062 -0.0071 0.8175 0.198 Uiso 1 1 calc R . .
C21 C 0.3485(12) 0.0623(7) 0.7444(9) 0.108(4) Uani 1 1 d . . .
H21 H 0.4107 0.1005 0.7394 0.129 Uiso 1 1 calc R . .
C22 C 0.1580(18) 0.2500 0.9129(11) 0.098(4) Uani 1 2 d SU . .
H22 H 0.0609 0.2500 0.9322 0.118 Uiso 1 2 calc SR . .
C23 C 0.2281(12) 0.1873(6) 0.8934(8) 0.108(3) Uani 1 1 d U . .
H23A H 0.1719 0.1437 0.8936 0.130 Uiso 0.50 1 calc PR B -2
H23B H 0.3304 0.1825 0.9283 0.130 Uiso 0.50 1 calc PR B -2
H23 H 0.3327 0.1926 0.9240 0.130 Uiso 0.50 1 d PR B -2
C24 C 0.178(2) 0.1264(12) 0.9496(18) 0.113(4) Uani 0.50 1 d PDU C -1
C25 C 0.029(2) 0.1149(12) 0.9487(18) 0.121(5) Uani 0.50 1 d PDU C -1
H25 H -0.0387 0.1495 0.9193 0.145 Uiso 0.50 1 calc PR C -1
C26 C -0.023(3) 0.0539(12) 0.990(2) 0.127(5) Uani 0.50 1 d PDU C -1
H26 H -0.1215 0.0458 0.9900 0.153 Uiso 0.50 1 calc PR C -1
C27 C 0.088(2) 0.0063(16) 1.030(2) 0.132(5) Uani 0.50 1 d PDU C -1
H27 H 0.0594 -0.0360 1.0580 0.158 Uiso 0.50 1 calc PR C -1
C28 C 0.237(3) 0.0153(12) 1.0343(19) 0.131(5) Uani 0.50 1 d PDU C -1
H28 H 0.3046 -0.0183 1.0677 0.157 Uiso 0.50 1 calc PR C -1
C29 C 0.285(2) 0.0752(11) 0.9877(17) 0.115(4) Uani 0.50 1 d PDU C -1
H29 H 0.3824 0.0810 0.9821 0.138 Uiso 0.50 1 calc PR C -1
C30 C 0.3295(15) 0.7500 -0.0411(9) 0.199(6) Uani 1 2 d SDU . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Pd Pd -0.9988 1.0072 '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
C23 Pd1 C23 63.7(7) 4_565 . ?
C23 Pd1 C22 36.2(3) 4_565 . ?
C23 Pd1 C22 36.2(3) . . ?
C23 Pd1 P1 157.4(3) 4_565 . ?
C23 Pd1 P1 94.0(3) . . ?
C22 Pd1 P1 122.26(14) . . ?
C23 Pd1 P1 94.0(3) 4_565 4_565 ?
C23 Pd1 P1 157.4(3) . 4_565 ?
C22 Pd1 P1 122.26(14) . 4_565 ?
P1 Pd1 P1 107.77(12) . 4_565 ?
C16 P1 C10 106.7(4) . . ?
C16 P1 C1 99.7(4) . . ?
C10 P1 C1 103.3(4) . . ?
C16 P1 Pd1 112.6(3) . . ?
C10 P1 Pd1 106.6(3) . . ?
C1 P1 Pd1 126.4(3) . . ?
S1 S1 O2 67.8(3) 4_575 . ?
S1 S1 O4 164.2(8) 4_575 . ?
O2 S1 O4 112.8(8) . . ?
S1 S1 O3 68.0(3) 4_575 . ?
O2 S1 O3 111.0(8) . . ?
O4 S1 O3 123.4(9) . . ?
S1 S1 C30 72.0(3) 4_575 . ?
O2 S1 C30 112.5(7) . . ?
O4 S1 C30 94.1(9) . . ?
O3 S1 C30 100.6(7) . . ?
C2 O1 C2 117.1(8) 4_565 . ?
S1 O2 S1 44.4(7) . 4_575 ?
S1 O3 S1 44.0(7) 4_575 . ?
C2 C1 C6 116.8(7) . . ?
C2 C1 P1 119.5(6) . . ?
C6 C1 P1 123.7(7) . . ?
C1 C2 O1 115.3(7) . . ?
C1 C2 C3 126.1(8) . . ?
O1 C2 C3 118.6(8) . . ?
C4 C3 C2 114.9(9) . . ?
C4 C3 C7 125.6(8) . . ?
C2 C3 C7 119.5(9) . . ?
C5 C4 C3 121.1(9) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 122.0(10) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 119.0(10) . . ?
C5 C6 H6 120.5 . . ?
C1 C6 H6 120.5 . . ?
C9 C7 C3 111.4(7) . 4_565 ?
C9 C7 C3 111.4(7) . . ?
C3 C7 C3 108.8(11) 4_565 . ?
C9 C7 C8 108.3(13) . . ?
C3 C7 C8 108.4(8) 4_565 . ?
C3 C7 C8 108.4(8) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 118.4(8) . . ?
C15 C10 P1 124.0(6) . . ?
C11 C10 P1 117.4(7) . . ?
C10 C11 C12 120.4(10) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 119.9(10) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.0(9) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 121.7(10) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C10 C15 C14 119.6(9) . . ?
C10 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C21 C16 C17 119.4(10) . . ?
C21 C16 P1 116.7(8) . . ?
C17 C16 P1 123.9(9) . . ?
C18 C17 C16 119.7(14) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C19 C18 C17 119(2) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C20 C19 C18 124(2) . . ?
C20 C19 H19 118.0 . . ?
C18 C19 H19 118.0 . . ?
C19 C20 C21 118.1(19) . . ?
C19 C20 H20 121.0 . . ?
C21 C20 H20 121.0 . . ?
C16 C21 C20 119.5(13) . . ?
C16 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C23 C22 C23 115.6(15) 4_565 . ?
C23 C22 Pd1 71.3(7) 4_565 . ?
C23 C22 Pd1 71.3(7) . . ?
C23 C22 H22 122.1 4_565 . ?
C23 C22 H22 122.1 . . ?
Pd1 C22 H22 122.1 . . ?
C22 C23 C24 111.3(12) . . ?
C22 C23 Pd1 72.5(7) . . ?
C24 C23 Pd1 144.5(12) . . ?
C22 C23 H23A 116.3 . . ?
C24 C23 H23A 28.9 . . ?
Pd1 C23 H23A 116.3 . . ?
C22 C23 H23B 116.3 . . ?
C24 C23 H23B 94.2 . . ?
Pd1 C23 H23B 116.3 . . ?
H23A C23 H23B 113.3 . . ?
C22 C23 H23 107.6 . . ?
C24 C23 H23 105.3 . . ?
Pd1 C23 H23 106.9 . . ?
H23A C23 H23 125.1 . . ?
H23B C23 H23 11.8 . . ?
C25 C24 C29 122(2) . . ?
C25 C24 C23 121.5(17) . . ?
C29 C24 C23 115.9(17) . . ?
C26 C25 C24 123(2) . . ?
C26 C25 H25 118.7 . . ?
C24 C25 H25 118.7 . . ?
C25 C26 C27 113(3) . . ?
C25 C26 H26 123.4 . . ?
C27 C26 H26 123.4 . . ?
C28 C27 C26 126(3) . . ?
C28 C27 H27 116.8 . . ?
C26 C27 H27 116.8 . . ?
C27 C28 C29 119(3) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 H28 120.6 . . ?
C28 C29 C24 117(2) . . ?
C28 C29 H29 121.7 . . ?
C24 C29 H29 121.7 . . ?
F1 C30 F1' 146.4(17) . . ?
F1 C30 F2 116.5(11) . . ?
F1' C30 F2 46.8(8) . . ?
F1 C30 F2 116.5(11) . 4_575 ?
F1' C30 F2 46.8(8) . 4_575 ?
F2 C30 F2 87.7(15) . 4_575 ?
F1 C30 F2' 57.6(17) . 4_575 ?
F1' C30 F2' 125.0(14) . 4_575 ?
F2 C30 F2' 158.8(15) . 4_575 ?
F2 C30 F2' 78.9(13) 4_575 4_575 ?
F1 C30 F2' 57.6(17) . . ?
F1' C30 F2' 125.0(14) . . ?
F2 C30 F2' 78.9(13) . . ?
F2 C30 F2' 158.8(15) 4_575 . ?
F2' C30 F2' 109(3) 4_575 . ?
F1 C30 S1 107.9(10) . 4_575 ?
F1' C30 S1 104.0(11) . 4_575 ?
F2 C30 S1 126.0(10) . 4_575 ?
F2 C30 S1 99.2(9) 4_575 4_575 ?
F2' C30 S1 72.9(13) 4_575 4_575 ?
F2' C30 S1 102.0(11) . 4_575 ?
F1 C30 S1 107.9(10) . . ?
F1' C30 S1 104.0(11) . . ?
F2 C30 S1 99.2(9) . . ?
F2 C30 S1 126.0(10) 4_575 . ?
F2' C30 S1 102.0(11) 4_575 . ?
F2' C30 S1 72.9(13) . . ?
S1 C30 S1 36.0(5) 4_575 . ?
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 C23 2.228(10) 4_565 ?
Pd1 C23 2.228(10) . ?
Pd1 C22 2.244(14) . ?
Pd1 P1 2.349(2) . ?
Pd1 P1 2.349(2) 4_565 ?
P1 C16 1.797(10) . ?
P1 C10 1.807(8) . ?
P1 C1 1.814(8) . ?
S1 S1 1.085(15) 4_575 ?
S1 O2 1.435(9) . ?
S1 O4 1.442(9) . ?
S1 O3 1.449(8) . ?
S1 C30 1.756(9) . ?
F1 C30 1.310(10) . ?
F2 C30 1.337(9) . ?
F1' C30 1.336(11) . ?
F2' C30 1.372(10) . ?
O1 C2 1.379(9) 4_565 ?
O1 C2 1.379(9) . ?
O2 S1 1.435(9) 4_575 ?
O3 S1 1.449(8) 4_575 ?
C1 C2 1.349(11) . ?
C1 C6 1.395(12) . ?
C2 C3 1.391(11) . ?
C3 C4 1.379(13) . ?
C3 C7 1.510(12) . ?
C4 C5 1.360(14) . ?
C4 H4 0.9300 . ?
C5 C6 1.374(12) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C9 1.504(18) . ?
C7 C3 1.510(12) 4_565 ?
C7 C8 1.54(2) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C15 1.345(11) . ?
C10 C11 1.372(12) . ?
C11 C12 1.397(13) . ?
C11 H11 0.9300 . ?
C12 C13 1.306(15) . ?
C12 H12 0.9300 . ?
C13 C14 1.344(14) . ?
C13 H13 0.9300 . ?
C14 C15 1.371(12) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C21 1.393(13) . ?
C16 C17 1.395(13) . ?
C17 C18 1.36(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.36(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.33(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.403(17) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.390(13) 4_565 ?
C22 C23 1.390(12) . ?
C22 H22 0.9800 . ?
C23 C24 1.48(2) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23 0.9765 . ?
C24 C25 1.396(10) . ?
C24 C29 1.396(10) . ?
C25 C26 1.384(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.384(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.383(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.386(10) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 F2 1.337(9) 4_575 ?
C30 F2' 1.372(10) 4_575 ?
C30 S1 1.756(9) 4_575 ?
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
C23 Pd1 P1 C16 -25.4(8) 4_565 . . . ?
C23 Pd1 P1 C16 -15.8(4) . . . . ?
C22 Pd1 P1 C16 -40.0(6) . . . . ?
P1 Pd1 P1 C16 170.1(3) 4_565 . . . ?
C23 Pd1 P1 C10 91.3(8) 4_565 . . . ?
C23 Pd1 P1 C10 100.9(4) . . . . ?
C22 Pd1 P1 C10 76.6(6) . . . . ?
P1 Pd1 P1 C10 -73.3(3) 4_565 . . . ?
C23 Pd1 P1 C1 -147.5(8) 4_565 . . . ?
C23 Pd1 P1 C1 -138.0(4) . . . . ?
C22 Pd1 P1 C1 -162.2(6) . . . . ?
P1 Pd1 P1 C1 47.9(4) 4_565 . . . ?
O4 S1 O2 S1 162.9(9) . . . 4_575 ?
O3 S1 O2 S1 -53.9(7) . . . 4_575 ?
C30 S1 O2 S1 58.0(6) . . . 4_575 ?
O2 S1 O3 S1 53.7(7) . . . 4_575 ?
O4 S1 O3 S1 -167.7(11) . . . 4_575 ?
C30 S1 O3 S1 -65.5(5) . . . 4_575 ?
C16 P1 C1 C2 -168.8(7) . . . . ?
C10 P1 C1 C2 81.3(7) . . . . ?
Pd1 P1 C1 C2 -41.3(8) . . . . ?
C16 P1 C1 C6 10.6(8) . . . . ?
C10 P1 C1 C6 -99.3(7) . . . . ?
Pd1 P1 C1 C6 138.1(6) . . . . ?
C6 C1 C2 O1 176.4(7) . . . . ?
P1 C1 C2 O1 -4.2(10) . . . . ?
C6 C1 C2 C3 -2.7(12) . . . . ?
P1 C1 C2 C3 176.7(6) . . . . ?
C2 O1 C2 C1 145.1(6) 4_565 . . . ?
C2 O1 C2 C3 -35.7(12) 4_565 . . . ?
C1 C2 C3 C4 1.8(12) . . . . ?
O1 C2 C3 C4 -177.3(7) . . . . ?
C1 C2 C3 C7 179.7(9) . . . . ?
O1 C2 C3 C7 0.6(12) . . . . ?
C2 C3 C4 C5 1.2(13) . . . . ?
C7 C3 C4 C5 -176.5(10) . . . . ?
C3 C4 C5 C6 -3.2(15) . . . . ?
C4 C5 C6 C1 2.2(15) . . . . ?
C2 C1 C6 C5 0.7(12) . . . . ?
P1 C1 C6 C5 -178.7(7) . . . . ?
C4 C3 C7 C9 -28.7(15) . . . . ?
C2 C3 C7 C9 153.7(10) . . . . ?
C4 C3 C7 C3 -151.9(7) . . . 4_565 ?
C2 C3 C7 C3 30.5(14) . . . 4_565 ?
C4 C3 C7 C8 90.4(12) . . . . ?
C2 C3 C7 C8 -87.2(11) . . . . ?
C16 P1 C10 C15 -104.7(9) . . . . ?
C1 P1 C10 C15 -0.2(10) . . . . ?
Pd1 P1 C10 C15 134.8(8) . . . . ?
C16 P1 C10 C11 80.0(9) . . . . ?
C1 P1 C10 C11 -175.4(9) . . . . ?
Pd1 P1 C10 C11 -40.5(9) . . . . ?
C15 C10 C11 C12 0.6(18) . . . . ?
P1 C10 C11 C12 176.2(10) . . . . ?
C10 C11 C12 C13 1(2) . . . . ?
C11 C12 C13 C14 -2(2) . . . . ?
C12 C13 C14 C15 1(2) . . . . ?
C11 C10 C15 C14 -1.0(16) . . . . ?
P1 C10 C15 C14 -176.2(8) . . . . ?
C13 C14 C15 C10 0.0(18) . . . . ?
C10 P1 C16 C21 -177.8(8) . . . . ?
C1 P1 C16 C21 75.1(8) . . . . ?
Pd1 P1 C16 C21 -61.2(8) . . . . ?
C10 P1 C16 C17 3.9(9) . . . . ?
C1 P1 C16 C17 -103.3(8) . . . . ?
Pd1 P1 C16 C17 120.5(8) . . . . ?
C21 C16 C17 C18 0.5(16) . . . . ?
P1 C16 C17 C18 178.8(10) . . . . ?
C16 C17 C18 C19 -3(2) . . . . ?
C17 C18 C19 C20 3(3) . . . . ?
C18 C19 C20 C21 0(3) . . . . ?
C17 C16 C21 C20 2.6(16) . . . . ?
P1 C16 C21 C20 -175.9(9) . . . . ?
C19 C20 C21 C16 -3(2) . . . . ?
C23 Pd1 C22 C23 126.6(15) . . . 4_565 ?
P1 Pd1 C22 C23 170.5(6) . . . 4_565 ?
P1 Pd1 C22 C23 -43.9(10) 4_565 . . 4_565 ?
C23 Pd1 C22 C23 -126.6(15) 4_565 . . . ?
P1 Pd1 C22 C23 43.9(10) . . . . ?
P1 Pd1 C22 C23 -170.5(6) 4_565 . . . ?
C23 C22 C23 C24 160.1(13) 4_565 . . . ?
Pd1 C22 C23 C24 -142.5(13) . . . . ?
C23 C22 C23 Pd1 -57.4(12) 4_565 . . . ?
C23 Pd1 C23 C22 31.9(9) 4_565 . . . ?
P1 Pd1 C23 C22 -144.0(8) . . . . ?
P1 Pd1 C23 C22 21.3(13) 4_565 . . . ?
C23 Pd1 C23 C24 134.3(18) 4_565 . . . ?
C22 Pd1 C23 C24 102(2) . . . . ?
P1 Pd1 C23 C24 -41.6(19) . . . . ?
P1 Pd1 C23 C24 123.7(18) 4_565 . . . ?
C22 C23 C24 C25 46(3) . . . . ?
Pd1 C23 C24 C25 -44(3) . . . . ?
C22 C23 C24 C29 -144.6(19) . . . . ?
Pd1 C23 C24 C29 125.9(19) . . . . ?
C29 C24 C25 C26 3(4) . . . . ?
C23 C24 C25 C26 172(2) . . . . ?
C24 C25 C26 C27 0(4) . . . . ?
C25 C26 C27 C28 1(4) . . . . ?
C26 C27 C28 C29 -4(4) . . . . ?
C27 C28 C29 C24 7(4) . . . . ?
C25 C24 C29 C28 -6(4) . . . . ?
C23 C24 C29 C28 -175.8(19) . . . . ?
S1 S1 C30 F1 96.0(4) 4_575 . . . ?
O2 S1 C30 F1 40.4(7) . . . . ?
O4 S1 C30 F1 -76.3(8) . . . . ?
O3 S1 C30 F1 158.6(5) . . . . ?
S1 S1 C30 F1' -94.7(4) 4_575 . . . ?
O2 S1 C30 F1' -150.3(6) . . . . ?
O4 S1 C30 F1' 93.0(8) . . . . ?
O3 S1 C30 F1' -32.1(6) . . . . ?
S1 S1 C30 F2 -142.2(8) 4_575 . . . ?
O2 S1 C30 F2 162.2(9) . . . . ?
O4 S1 C30 F2 45.5(10) . . . . ?
O3 S1 C30 F2 -79.7(9) . . . . ?
S1 S1 C30 F2 -48.4(9) 4_575 . . 4_575 ?
O2 S1 C30 F2 -104.0(11) . . . 4_575 ?
O4 S1 C30 F2 139.3(13) . . . 4_575 ?
O3 S1 C30 F2 14.1(12) . . . 4_575 ?
S1 S1 C30 F2' 36.5(17) 4_575 . . 4_575 ?
O2 S1 C30 F2' -19.1(19) . . . 4_575 ?
O4 S1 C30 F2' -135.8(19) . . . 4_575 ?
O3 S1 C30 F2' 99.0(18) . . . 4_575 ?
S1 S1 C30 F2' 142.5(16) 4_575 . . . ?
O2 S1 C30 F2' 86.9(16) . . . . ?
O4 S1 C30 F2' -29.8(16) . . . . ?
O3 S1 C30 F2' -155.0(16) . . . . ?
O2 S1 C30 S1 -55.6(6) . . . 4_575 ?
O4 S1 C30 S1 -172.3(7) . . . 4_575 ?
O3 S1 C30 S1 62.5(5) . . . 4_575 ?
