#------------------------------------------------------------------------------
#$Date: 2024-03-04 21:54:36 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290103 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/26/7132609.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_7132609
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            'C48 H43 Cl O P2 Pd'
_chemical_formula_weight         839.61
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/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                 103.027(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.3124(17)
_cell_length_b                   18.4281(16)
_cell_length_c                   12.7741(11)
_cell_measurement_reflns_used    2653
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.311
_cell_measurement_theta_min      2.165
_cell_volume                     4429.2(7)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.1110
_diffrn_reflns_av_sigmaI/netI    0.1586
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10773
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_T_max  0.8725
_exptl_absorpt_correction_T_min  0.8216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_platon_squeeze_details
;
;
_refine_diff_density_max         1.756
_refine_diff_density_min         -1.381
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         3994
_refine_ls_number_restraints     438
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.1566
_refine_ls_R_factor_gt           0.0929
_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)+(0.0998P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2139
_refine_ls_wR_factor_ref         0.2385
_reflns_number_gt                2114
_reflns_number_total             3994
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3cc05531k2.cif
_cod_data_source_block           220627c
_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      C2
_cod_database_code               7132609
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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 0.37833(4) 0.0000 0.34609(7) 0.0432(4) Uani 1 2 d S . .
P1 P 0.32713(11) 0.10174(14) 0.41178(17) 0.0486(7) Uani 1 1 d . . .
Cl1 Cl 0.5000 0.0392(3) 0.5000 0.151(2) Uani 1 2 d S . .
O1 O 0.3177(4) 0.0000 0.5719(6) 0.047(2) Uani 1 2 d S . .
C1 C 0.3488(4) 0.1197(6) 0.5559(7) 0.065(2) Uani 1 1 d U . .
C2 C 0.3442(4) 0.0634(7) 0.6234(7) 0.069(2) Uani 1 1 d U . .
C3 C 0.3636(5) 0.0643(7) 0.7336(8) 0.080(3) Uani 1 1 d U . .
C4 C 0.3846(5) 0.1330(9) 0.7738(9) 0.092(3) Uani 1 1 d U . .
H4 H 0.3982 0.1385 0.8480 0.110 Uiso 1 1 calc R . .
C5 C 0.3868(6) 0.1948(8) 0.7092(10) 0.096(3) Uani 1 1 d U . .
H5 H 0.3999 0.2399 0.7400 0.115 Uiso 1 1 calc R . .
C6 C 0.3691(5) 0.1866(7) 0.6013(8) 0.079(3) Uani 1 1 d U . .
H6 H 0.3705 0.2264 0.5572 0.095 Uiso 1 1 calc R . .
C7 C 0.3532(7) 0.0000 0.7967(12) 0.085(4) Uani 1 2 d SU . .
C8 C 0.2787(7) 0.0000 0.8149(12) 0.095(5) Uani 1 2 d SU . .
H8A H 0.2701 -0.0450 0.8477 0.143 Uiso 0.50 1 calc PR . .
H8B H 0.2453 0.0054 0.7472 0.143 Uiso 0.50 1 calc PR . .
H8C H 0.2734 0.0396 0.8613 0.143 Uiso 0.50 1 calc PR . .
C9 C 0.4061(10) 0.0000 0.9073(14) 0.128(6) Uani 1 2 d SU . .
H9A H 0.4139 0.0489 0.9329 0.192 Uiso 0.50 1 calc PR . .
H9B H 0.4504 -0.0209 0.9002 0.192 Uiso 0.50 1 calc PR . .
H9C H 0.3868 -0.0281 0.9573 0.192 Uiso 0.50 1 calc PR . .
C10 C 0.2316(5) 0.1016(6) 0.3747(8) 0.068(2) Uani 1 1 d U . .
C11 C 0.2002(5) 0.0903(7) 0.2698(10) 0.091(3) Uani 1 1 d U . .
H11 H 0.2282 0.0805 0.2209 0.109 Uiso 1 1 calc R . .
C12 C 0.1258(6) 0.0932(7) 0.2342(12) 0.107(3) Uani 1 1 d U . .
H12 H 0.1050 0.0905 0.1612 0.128 Uiso 1 1 calc R . .
C13 C 0.0859(6) 0.0998(7) 0.3036(11) 0.095(3) Uani 1 1 d U . .
H13 H 0.0367 0.0983 0.2807 0.114 Uiso 1 1 calc R . .
C14 C 0.1172(5) 0.1092(6) 0.4121(10) 0.083(3) Uani 1 1 d U . .
H14 H 0.0889 0.1139 0.4618 0.099 Uiso 1 1 calc R . .
C15 C 0.1888(5) 0.1115(6) 0.4452(8) 0.068(2) Uani 1 1 d U . .
H15 H 0.2093 0.1199 0.5173 0.082 Uiso 1 1 calc R . .
C16 C 0.3494(4) 0.1891(5) 0.3652(6) 0.047(2) Uani 1 1 d . . .
C17 C 0.3008(5) 0.2395(7) 0.3180(8) 0.068(3) Uani 1 1 d . . .
H17 H 0.2527 0.2284 0.3041 0.081 Uiso 1 1 calc R . .
C18 C 0.3218(7) 0.3056(7) 0.2911(8) 0.078(3) Uani 1 1 d . . .
H18 H 0.2876 0.3395 0.2603 0.093 Uiso 1 1 calc R . .
C19 C 0.3898(8) 0.3233(6) 0.3073(9) 0.077(3) Uani 1 1 d . . .
H19 H 0.4030 0.3690 0.2877 0.093 Uiso 1 1 calc R . .
C20 C 0.4411(6) 0.2734(6) 0.3537(8) 0.068(3) Uani 1 1 d . . .
H20 H 0.4891 0.2849 0.3654 0.081 Uiso 1 1 calc R . .
C21 C 0.4203(4) 0.2084(5) 0.3814(7) 0.051(2) Uani 1 1 d . . .
H21 H 0.4547 0.1748 0.4127 0.062 Uiso 1 1 calc R . .
C22 C 0.4083(8) 0.0000 0.1937(12) 0.065(3) Uani 1 2 d SU . .
H22 H 0.3696 0.0000 0.1291 0.078 Uiso 1 2 calc SR . .
C23 C 0.4283(6) 0.0607(6) 0.2344(10) 0.088(3) Uani 1 1 d U . .
H23A H 0.4026 0.1028 0.2001 0.105 Uiso 1 1 calc R A -2
H23B H 0.4792 0.0683 0.2567 0.105 Uiso 1 1 calc R A -2
H23 H 0.4799 0.0663 0.2581 0.105 Uiso 0.50 1 calc PR A -1
C24 C 0.3880(11) 0.1190(11) 0.1309(15) 0.066(4) Uani 0.50 1 d PU B -1
C25 C 0.3211(12) 0.1131(12) 0.0672(17) 0.073(4) Uani 0.50 1 d PU B -1
H25 H 0.2945 0.0721 0.0744 0.088 Uiso 0.50 1 calc PR B -1
C26 C 0.2932(13) 0.1614(13) -0.0022(17) 0.083(4) Uani 0.50 1 d PU B -1
H26 H 0.2466 0.1568 -0.0418 0.100 Uiso 0.50 1 calc PR B -1
C27 C 0.3331(13) 0.2187(13) -0.0159(18) 0.084(4) Uani 0.50 1 d PU B -1
H27 H 0.3145 0.2520 -0.0695 0.100 Uiso 0.50 1 calc PR B -1
C28 C 0.4033(12) 0.2310(12) 0.0486(16) 0.076(4) Uani 0.50 1 d PU B -1
H28 H 0.4295 0.2719 0.0394 0.091 Uiso 0.50 1 calc PR B -1
C29 C 0.4284(12) 0.1817(11) 0.1208(17) 0.075(4) Uani 0.50 1 d PU B -1
H29 H 0.4731 0.1879 0.1658 0.090 Uiso 0.50 1 calc PR B -1
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C22 Pd1 C23 33.6(3) . . ?
C22 Pd1 C23 33.6(3) . 6 ?
C23 Pd1 C23 61.1(6) . 6 ?
C22 Pd1 P1 122.76(15) . 6 ?
C23 Pd1 P1 156.2(3) . 6 ?
C23 Pd1 P1 96.1(3) 6 6 ?
C22 Pd1 P1 122.76(15) . . ?
C23 Pd1 P1 96.1(3) . . ?
C23 Pd1 P1 156.2(3) 6 . ?
P1 Pd1 P1 105.19(12) 6 . ?
C22 Pd1 Cl1 106.3(4) . . ?
C23 Pd1 Cl1 84.4(3) . . ?
C23 Pd1 Cl1 99.5(3) 6 . ?
P1 Pd1 Cl1 107.96(11) 6 . ?
P1 Pd1 Cl1 84.12(11) . . ?
C22 Pd1 Cl1 106.3(4) . 5_656 ?
C23 Pd1 Cl1 99.5(3) . 5_656 ?
C23 Pd1 Cl1 84.4(3) 6 5_656 ?
P1 Pd1 Cl1 84.12(11) 6 5_656 ?
P1 Pd1 Cl1 107.96(11) . 5_656 ?
Cl1 Pd1 Cl1 30.0(2) . 5_656 ?
C10 P1 C16 102.8(5) . . ?
C10 P1 C1 104.7(4) . . ?
C16 P1 C1 98.8(4) . . ?
C10 P1 Pd1 113.1(3) . . ?
C16 P1 Pd1 116.3(3) . . ?
C1 P1 Pd1 119.0(4) . . ?
Cl1 Cl1 Pd1 75.02(12) 5_656 . ?
Cl1 Cl1 Pd1 75.02(12) 5_656 5_656 ?
Pd1 Cl1 Pd1 150.0(2) . 5_656 ?
C2 O1 C2 115.5(11) . 6 ?
C2 C1 C6 117.8(9) . . ?
C2 C1 P1 117.8(8) . . ?
C6 C1 P1 124.4(9) . . ?
C1 C2 C3 126.7(10) . . ?
C1 C2 O1 114.4(8) . . ?
C3 C2 O1 118.9(11) . . ?
C2 C3 C4 112.2(12) . . ?
C2 C3 C7 120.8(11) . . ?
C4 C3 C7 126.5(10) . . ?
C3 C4 C5 124.3(10) . . ?
C3 C4 H4 117.9 . . ?
C5 C4 H4 117.9 . . ?
C6 C5 C4 118.1(11) . . ?
C6 C5 H5 121.0 . . ?
C4 C5 H5 121.0 . . ?
C5 C6 C1 120.8(12) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
C3 C7 C3 107.2(13) . 6 ?
C3 C7 C8 109.7(8) . . ?
C3 C7 C8 109.7(8) 6 . ?
C3 C7 C9 110.9(8) . . ?
C3 C7 C9 110.9(8) 6 . ?
C8 C7 C9 108.4(13) . . ?
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 . . ?
C11 C10 C15 118.1(9) . . ?
C11 C10 P1 117.6(7) . . ?
C15 C10 P1 124.3(8) . . ?
C10 C11 C12 120.6(11) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 120.1(13) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 119.8(11) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 119.9(10) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C10 121.2(10) . . ?
C14 C15 H15 119.4 . . ?
C10 C15 H15 119.4 . . ?
C17 C16 C21 116.8(9) . . ?
C17 C16 P1 124.4(7) . . ?
C21 C16 P1 118.7(7) . . ?
C18 C17 C16 120.8(9) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C19 C18 C17 121.7(10) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C18 C19 C20 119.5(11) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C21 C20 C19 118.7(10) . . ?
C21 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
C20 C21 C16 122.5(9) . . ?
C20 C21 H21 118.8 . . ?
C16 C21 H21 118.8 . . ?
C23 C22 C23 125.7(19) . 6 ?
C23 C22 Pd1 75.3(8) . . ?
C23 C22 Pd1 75.3(8) 6 . ?
C23 C22 H22 116.9 . . ?
C23 C22 H22 116.9 6 . ?
Pd1 C22 H22 116.9 . . ?
C22 C23 C24 101.0(13) . . ?
C22 C23 Pd1 71.2(8) . . ?
C24 C23 Pd1 128.3(9) . . ?
C22 C23 H23A 116.5 . . ?
C24 C23 H23A 21.6 . . ?
Pd1 C23 H23A 116.5 . . ?
C22 C23 H23B 116.5 . . ?
C24 C23 H23B 112.5 . . ?
Pd1 C23 H23B 116.5 . . ?
H23A C23 H23B 113.5 . . ?
C22 C23 H23 114.7 . . ?
C24 C23 H23 114.7 . . ?
Pd1 C23 H23 114.7 . . ?
H23A C23 H23 115.8 . . ?
H23B C23 H23 2.4 . . ?
C25 C24 C29 119(2) . . ?
C25 C24 C23 127.0(17) . . ?
C29 C24 C23 114.2(17) . . ?
C26 C25 C24 123(2) . . ?
C26 C25 H25 118.4 . . ?
C24 C25 H25 118.4 . . ?
C25 C26 C27 118(2) . . ?
C25 C26 H26 121.0 . . ?
C27 C26 H26 121.0 . . ?
C26 C27 C28 123(2) . . ?
C26 C27 H27 118.5 . . ?
C28 C27 H27 118.5 . . ?
C29 C28 C27 117(2) . . ?
C29 C28 H28 121.7 . . ?
C27 C28 H28 121.7 . . ?
C28 C29 C24 120(2) . . ?
C28 C29 H29 119.8 . . ?
C24 C29 H29 119.8 . . ?
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 C22 2.152(13) . ?
Pd1 C23 2.199(11) . ?
Pd1 C23 2.199(11) 6 ?
Pd1 P1 2.360(2) 6 ?
Pd1 P1 2.360(2) . ?
Pd1 Cl1 2.7977(18) . ?
Pd1 Cl1 2.7977(18) 5_656 ?
P1 C10 1.799(9) . ?
P1 C16 1.802(10) . ?
P1 C1 1.824(9) . ?
Cl1 Cl1 1.446(12) 5_656 ?
Cl1 Pd1 2.7977(18) 5_656 ?
O1 C2 1.382(10) . ?
O1 C2 1.382(10) 6 ?
C1 C2 1.364(15) . ?
C1 C6 1.380(14) . ?
C2 C3 1.373(13) . ?
C3 C4 1.392(17) . ?
C3 C7 1.471(14) . ?
C4 C5 1.413(18) . ?
C4 H4 0.9300 . ?
C5 C6 1.352(13) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C3 1.471(14) 6 ?
C7 C8 1.508(18) . ?
C7 C9 1.55(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 C11 1.357(13) . ?
C10 C15 1.364(11) . ?
C11 C12 1.408(14) . ?
C11 H11 0.9300 . ?
C12 C13 1.304(16) . ?
C12 H12 0.9300 . ?
C13 C14 1.392(15) . ?
C13 H13 0.9300 . ?
C14 C15 1.353(12) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.360(13) . ?
C16 C21 1.384(11) . ?
C17 C18 1.351(15) . ?
C17 H17 0.9300 . ?
C18 C19 1.324(14) . ?
C18 H18 0.9300 . ?
C19 C20 1.383(14) . ?
C19 H19 0.9300 . ?
C20 C21 1.338(12) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.257(13) . ?
C22 C23 1.257(13) 6 ?
C22 H22 0.9800 . ?
C23 C24 1.75(2) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23 0.9800 . ?
C24 C25 1.37(3) . ?
C24 C29 1.42(3) . ?
C25 C26 1.29(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.34(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.44(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.31(3) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
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
C22 Pd1 P1 C10 91.4(6) . . . . ?
C23 Pd1 P1 C10 113.3(5) . . . . ?
C23 Pd1 P1 C10 96.7(9) 6 . . . ?
P1 Pd1 P1 C10 -55.9(4) 6 . . . ?
Cl1 Pd1 P1 C10 -162.9(4) . . . . ?
Cl1 Pd1 P1 C10 -144.6(4) 5_656 . . . ?
C22 Pd1 P1 C16 -27.2(6) . . . . ?
C23 Pd1 P1 C16 -5.3(5) . . . . ?
C23 Pd1 P1 C16 -21.9(9) 6 . . . ?
P1 Pd1 P1 C16 -174.5(3) 6 . . . ?
Cl1 Pd1 P1 C16 78.5(3) . . . . ?
Cl1 Pd1 P1 C16 96.8(3) 5_656 . . . ?
C22 Pd1 P1 C1 -145.1(6) . . . . ?
C23 Pd1 P1 C1 -123.2(5) . . . . ?
C23 Pd1 P1 C1 -139.8(9) 6 . . . ?
P1 Pd1 P1 C1 67.6(3) 6 . . . ?
Cl1 Pd1 P1 C1 -39.5(3) . . . . ?
Cl1 Pd1 P1 C1 -21.1(4) 5_656 . . . ?
C22 Pd1 Cl1 Cl1 -94.50(12) . . . 5_656 ?
C23 Pd1 Cl1 Cl1 -120.2(3) . . . 5_656 ?
C23 Pd1 Cl1 Cl1 -60.7(3) 6 . . 5_656 ?
P1 Pd1 Cl1 Cl1 38.95(6) 6 . . 5_656 ?
P1 Pd1 Cl1 Cl1 143.05(6) . . . 5_656 ?
C22 Pd1 Cl1 Pd1 -94.50(12) . . . 5_656 ?
C23 Pd1 Cl1 Pd1 -120.2(3) . . . 5_656 ?
C23 Pd1 Cl1 Pd1 -60.7(3) 6 . . 5_656 ?
P1 Pd1 Cl1 Pd1 38.95(6) 6 . . 5_656 ?
P1 Pd1 Cl1 Pd1 143.05(6) . . . 5_656 ?
Cl1 Pd1 Cl1 Pd1 0.0 5_656 . . 5_656 ?
C10 P1 C1 C2 79.0(8) . . . . ?
C16 P1 C1 C2 -175.2(7) . . . . ?
Pd1 P1 C1 C2 -48.5(8) . . . . ?
C10 P1 C1 C6 -100.5(9) . . . . ?
C16 P1 C1 C6 5.3(9) . . . . ?
Pd1 P1 C1 C6 132.0(8) . . . . ?
C6 C1 C2 C3 -6.2(15) . . . . ?
P1 C1 C2 C3 174.3(8) . . . . ?
C6 C1 C2 O1 174.6(8) . . . . ?
P1 C1 C2 O1 -4.9(11) . . . . ?
C2 O1 C2 C1 147.9(7) 6 . . . ?
C2 O1 C2 C3 -31.4(13) 6 . . . ?
C1 C2 C3 C4 4.9(14) . . . . ?
O1 C2 C3 C4 -175.9(8) . . . . ?
C1 C2 C3 C7 177.8(10) . . . . ?
O1 C2 C3 C7 -3.0(14) . . . . ?
C2 C3 C4 C5 -0.7(15) . . . . ?
C7 C3 C4 C5 -173.1(11) . . . . ?
C3 C4 C5 C6 -1.8(17) . . . . ?
C4 C5 C6 C1 0.7(15) . . . . ?
C2 C1 C6 C5 2.9(14) . . . . ?
P1 C1 C6 C5 -177.6(8) . . . . ?
C2 C3 C7 C3 33.6(16) . . . 6 ?
C4 C3 C7 C3 -154.6(8) . . . 6 ?
C2 C3 C7 C8 -85.4(13) . . . . ?
C4 C3 C7 C8 86.3(14) . . . . ?
C2 C3 C7 C9 154.9(11) . . . . ?
C4 C3 C7 C9 -33.4(17) . . . . ?
C16 P1 C10 C11 76.3(10) . . . . ?
C1 P1 C10 C11 179.1(9) . . . . ?
Pd1 P1 C10 C11 -49.9(10) . . . . ?
C16 P1 C10 C15 -104.2(10) . . . . ?
C1 P1 C10 C15 -1.4(11) . . . . ?
Pd1 P1 C10 C15 129.6(9) . . . . ?
C15 C10 C11 C12 3.8(18) . . . . ?
P1 C10 C11 C12 -176.6(10) . . . . ?
C10 C11 C12 C13 -7(2) . . . . ?
C11 C12 C13 C14 5(2) . . . . ?
C12 C13 C14 C15 0.0(19) . . . . ?
C13 C14 C15 C10 -2.9(17) . . . . ?
C11 C10 C15 C14 0.8(17) . . . . ?
P1 C10 C15 C14 -178.6(9) . . . . ?
C10 P1 C16 C17 2.1(8) . . . . ?
C1 P1 C16 C17 -105.3(8) . . . . ?
Pd1 P1 C16 C17 126.2(7) . . . . ?
C10 P1 C16 C21 179.6(6) . . . . ?
C1 P1 C16 C21 72.2(7) . . . . ?
Pd1 P1 C16 C21 -56.3(7) . . . . ?
C21 C16 C17 C18 -1.5(13) . . . . ?
P1 C16 C17 C18 176.0(7) . . . . ?
C16 C17 C18 C19 1.4(16) . . . . ?
C17 C18 C19 C20 -0.4(17) . . . . ?
C18 C19 C20 C21 -0.3(15) . . . . ?
C19 C20 C21 C16 0.1(14) . . . . ?
C17 C16 C21 C20 0.8(13) . . . . ?
P1 C16 C21 C20 -176.9(7) . . . . ?
C23 Pd1 C22 C23 -133.9(18) 6 . . . ?
P1 Pd1 C22 C23 -176.1(7) 6 . . . ?
P1 Pd1 C22 C23 42.2(11) . . . . ?
Cl1 Pd1 C22 C23 -51.3(9) . . . . ?
Cl1 Pd1 C22 C23 -82.6(9) 5_656 . . . ?
C23 Pd1 C22 C23 133.9(18) . . . 6 ?
P1 Pd1 C22 C23 -42.2(11) 6 . . 6 ?
P1 Pd1 C22 C23 176.1(7) . . . 6 ?
Cl1 Pd1 C22 C23 82.6(9) . . . 6 ?
Cl1 Pd1 C22 C23 51.3(9) 5_656 . . 6 ?
C23 C22 C23 C24 174.0(13) 6 . . . ?
Pd1 C22 C23 C24 -126.9(9) . . . . ?
C23 C22 C23 Pd1 -59.2(15) 6 . . . ?
C23 Pd1 C23 C22 27.1(10) 6 . . . ?
P1 Pd1 C23 C22 8.1(15) 6 . . . ?
P1 Pd1 C23 C22 -145.4(9) . . . . ?
Cl1 Pd1 C23 C22 131.2(9) . . . . ?
Cl1 Pd1 C23 C22 105.2(9) 5_656 . . . ?
C22 Pd1 C23 C24 89.3(15) . . . . ?
C23 Pd1 C23 C24 116.4(11) 6 . . . ?
P1 Pd1 C23 C24 97.5(13) 6 . . . ?
P1 Pd1 C23 C24 -56.0(12) . . . . ?
Cl1 Pd1 C23 C24 -139.5(12) . . . . ?
Cl1 Pd1 C23 C24 -165.4(11) 5_656 . . . ?
C22 C23 C24 C25 41(2) . . . . ?
Pd1 C23 C24 C25 -34(2) . . . . ?
C22 C23 C24 C29 -145.1(15) . . . . ?
Pd1 C23 C24 C29 140.3(13) . . . . ?
C29 C24 C25 C26 1(3) . . . . ?
C23 C24 C25 C26 174.5(18) . . . . ?
C24 C25 C26 C27 3(3) . . . . ?
C25 C26 C27 C28 -5(3) . . . . ?
C26 C27 C28 C29 2(3) . . . . ?
C27 C28 C29 C24 2(3) . . . . ?
C25 C24 C29 C28 -3(3) . . . . ?
C23 C24 C29 C28 -177.8(17) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 -0.004 348.7 11.7
2 0.500 0.500 -0.006 348.8 11.7
