#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:31:38 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293078 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/62/7716250.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_7716250
loop_
_publ_author_name
'Kao, Cheng-Po'
'Lee, Jhen-Yi'
'Tang, Min-Cheng'
'Lee, Hon Man'
_publ_section_title
;
 Design and synthesis of versatile ligand precursors based on phosphonium
 ylides for palladalactam formation and catalytic investigation.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10475
_journal_page_last               10485
_journal_paper_doi               10.1039/d4dt00862f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C26 H21 Cl N O P Pd'
_chemical_formula_sum            'C26 H21 Cl N O P Pd'
_chemical_formula_weight         536.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-03-03
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2024-03-15 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.783(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2817(11)
_cell_length_b                   9.8382(8)
_cell_length_c                   17.6371(12)
_cell_measurement_reflns_used    9323
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.0840
_cell_measurement_theta_min      3.4710
_cell_volume                     2396.1(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.33a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.42.33a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.33a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     18.00  76.00   0.50    3.44    --   57.89-125.00  60.00  116
  2  ω     48.00  92.00   0.50    3.44    --   57.89  15.00-120.00   88
  3  ω     21.00  59.00   0.50    3.44    --   57.89-125.00 -30.00   76
  4  ω   -105.00 -76.00   0.50    3.44    --  -60.97 -15.00  60.00   58
  5  ω    -73.00 -44.00   0.50    3.44    --  -60.97 -15.00  60.00   58
  6  ω    -68.00 -31.00   0.50    3.44    --  -73.68 125.00  60.00   74
  7  ω    -95.00 -44.00   0.50    3.44    --  -73.68 125.00 120.00  102
  8  ω   -115.00 -84.00   0.50    3.44    --  -73.68 -15.00-180.00   62
  9  ω    -83.00 -31.00   0.50    3.44    --  -73.68 125.00-150.00  104
 10  ω   -112.00 -63.00   0.50    3.44    --  -74.02 -15.00 -60.00   98
 11  ω     53.00 118.00   0.50    3.44    --   74.39  15.00-120.00  130
 12  ω     82.00 119.00   0.50    3.44    --   74.39  15.00 -30.00   74
 13  ω    -98.00 -71.00   0.50    3.44    --  -78.57 119.00-121.70   54
 14  ω    -98.00 -73.00   0.50    3.44    --  -78.57 119.00-149.39   50
 15  ω    -71.00 -45.00   0.50    3.44    --  -78.57 115.00-105.66   52
 16  ω    -68.00 -37.00   0.50    3.44    --  -78.57 117.00 153.62   62
 17  ω     43.00  95.00   0.50    3.44    --   78.57-114.00-108.27  104
 18  ω     41.00  98.00   0.50    3.44    --   78.57-120.00 173.82  114
 19  ω     72.00  97.00   0.50    3.44    --   78.57-117.00-154.69   50
 20  ω     72.00  97.00   0.50    3.44    --   78.57-116.00-126.08   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0400618000
_diffrn_orient_matrix_UB_12      0.1339289000
_diffrn_orient_matrix_UB_13      0.0244967000
_diffrn_orient_matrix_UB_21      0.0824419000
_diffrn_orient_matrix_UB_22      0.0789224000
_diffrn_orient_matrix_UB_23      -0.0219891000
_diffrn_orient_matrix_UB_31      -0.0637379000
_diffrn_orient_matrix_UB_32      0.0179945000
_diffrn_orient_matrix_UB_33      -0.0841014000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14396
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.752
_diffrn_reflns_theta_min         3.568
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.038
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.33a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_description       plate
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.00040(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4538
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0525P)²+3.1608P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.0999
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4110
_reflns_number_total             4538
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00862f2.cif
_cod_data_source_block           220283lt_auto
_cod_depositor_comments
'Adding full bibliography for 7716247--7716254.cif.'
_cod_database_code               7716250
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O N Pd P Cl'
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.163
_oxdiff_exptl_absorpt_empirical_full_min 0.596
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
C2 C 0.1147(2) 0.7560(4) 0.30304(19) 0.0338(7) Uani 1 1 d . . . . .
C3 C 0.0385(3) 0.8108(5) 0.3283(2) 0.0446(9) Uani 1 1 d . . . . .
H3 H 0.043537 0.819220 0.382871 0.053 Uiso 1 1 calc R U . . .
C4 C -0.0450(3) 0.8534(5) 0.2744(2) 0.0511(10) Uani 1 1 d . . . . .
H4 H -0.096558 0.892596 0.291968 0.061 Uiso 1 1 calc R U . . .
C5 C -0.0529(3) 0.8386(4) 0.1946(2) 0.0455(9) Uani 1 1 d . . . . .
H5 H -0.110442 0.866175 0.157568 0.055 Uiso 1 1 calc R U . . .
C6 C 0.0229(3) 0.7837(4) 0.1692(2) 0.0405(8) Uani 1 1 d . . . . .
H6 H 0.017461 0.774558 0.114608 0.049 Uiso 1 1 calc R U . . .
C7 C 0.1066(3) 0.7418(4) 0.22295(19) 0.0354(8) Uani 1 1 d . . . . .
H7 H 0.158433 0.703666 0.205294 0.042 Uiso 1 1 calc R U . . .
C9 C 0.3100(2) 0.6199(4) 0.33543(19) 0.0311(7) Uani 1 1 d . . . . .
H9 H 0.281398 0.536954 0.305593 0.037 Uiso 1 1 calc R U . . .
C10 C 0.3603(2) 0.7121(4) 0.28762(19) 0.0344(8) Uani 1 1 d . . . . .
C13 C 0.2773(2) 0.8614(4) 0.42263(19) 0.0343(7) Uani 1 1 d . . . . .
C14 C 0.3502(3) 0.8513(4) 0.4928(2) 0.0402(8) Uani 1 1 d . . . . .
H14 H 0.370373 0.764562 0.514653 0.048 Uiso 1 1 calc R U . . .
C15 C 0.3930(3) 0.9686(5) 0.5304(2) 0.0471(10) Uani 1 1 d . . . . .
H15 H 0.442054 0.962027 0.578116 0.056 Uiso 1 1 calc R U . . .
C16 C 0.3643(3) 1.0935(4) 0.4985(2) 0.0482(10) Uani 1 1 d . . . . .
H16 H 0.394004 1.173144 0.524284 0.058 Uiso 1 1 calc R U . . .
C17 C 0.2925(3) 1.1054(4) 0.4288(2) 0.0423(9) Uani 1 1 d . . . . .
H17 H 0.273152 1.192528 0.407279 0.051 Uiso 1 1 calc R U . . .
C18 C 0.2491(3) 0.9889(4) 0.3909(2) 0.0363(8) Uani 1 1 d . . . . .
H18 H 0.200054 0.996457 0.343247 0.044 Uiso 1 1 calc R U . . .
C19 C 0.5303(2) 0.7693(4) 0.3051(2) 0.0362(8) Uani 1 1 d . . . . .
C20 C 0.6234(3) 0.7130(5) 0.3229(2) 0.0469(9) Uani 1 1 d . . . . .
H20 H 0.634144 0.624745 0.345350 0.056 Uiso 1 1 calc R U . . .
C21 C 0.7000(3) 0.7855(5) 0.3079(3) 0.0540(11) Uani 1 1 d . . . . .
H21 H 0.762553 0.745540 0.318895 0.065 Uiso 1 1 calc R U . . .
C22 C 0.6862(3) 0.9154(5) 0.2769(2) 0.0485(10) Uani 1 1 d . . . . .
H22 H 0.739203 0.964978 0.267628 0.058 Uiso 1 1 calc R U . . .
C23 C 0.5950(3) 0.9723(4) 0.2597(2) 0.0425(9) Uani 1 1 d . . . . .
H23 H 0.585280 1.061196 0.238116 0.051 Uiso 1 1 calc R U . . .
C24 C 0.5173(3) 0.9005(4) 0.2737(2) 0.0366(8) Uani 1 1 d . . . . .
H24 H 0.454865 0.940931 0.261761 0.044 Uiso 1 1 calc R U . . .
C25 C 0.1854(2) 0.6023(4) 0.4442(2) 0.0354(8) Uani 1 1 d . . . . .
C26 C 0.1634(3) 0.4673(4) 0.4244(2) 0.0463(9) Uani 1 1 d . . . . .
H26 H 0.171824 0.431931 0.376445 0.056 Uiso 1 1 calc R U . . .
C27 C 0.1292(3) 0.3843(5) 0.4750(3) 0.0577(12) Uani 1 1 d . . . . .
H27 H 0.113875 0.291933 0.461571 0.069 Uiso 1 1 calc R U . . .
C28 C 0.1172(3) 0.4358(6) 0.5450(3) 0.0604(13) Uani 1 1 d . . . . .
H28 H 0.094422 0.378305 0.579738 0.073 Uiso 1 1 calc R U . . .
C29 C 0.1381(3) 0.5700(5) 0.5645(2) 0.0522(11) Uani 1 1 d . . . . .
H29 H 0.128888 0.604873 0.612294 0.063 Uiso 1 1 calc R U . . .
C30 C 0.1726(3) 0.6547(5) 0.5147(2) 0.0439(9) Uani 1 1 d . . . . .
H30 H 0.187300 0.747127 0.528330 0.053 Uiso 1 1 calc R U . . .
Cl1 Cl 0.39581(7) 0.45278(10) 0.51183(6) 0.0461(2) Uani 1 1 d . . . . .
N1 N 0.4543(2) 0.6961(3) 0.32279(17) 0.0369(7) Uani 1 1 d . . . . .
O1 O 0.32047(19) 0.7831(3) 0.23082(14) 0.0517(8) Uani 1 1 d . . . . .
P1 P 0.22465(6) 0.70857(9) 0.37520(5) 0.0304(2) Uani 1 1 d . . . . .
Pd1 Pd 0.44041(2) 0.58047(3) 0.41374(2) 0.03061(11) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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
C3 C2 C7 119.7(3) . . ?
C3 C2 P1 119.0(3) . . ?
C7 C2 P1 121.2(3) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.7(4) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.3(3) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 H7 120.1 . . ?
C6 C7 C2 119.8(4) . . ?
C6 C7 H7 120.1 . . ?
C10 C9 H9 112.2 . . ?
C10 C9 P1 112.9(3) . . ?
C10 C9 Pd1 90.5(2) . . ?
P1 C9 H9 112.2 . . ?
P1 C9 Pd1 114.96(16) . . ?
Pd1 C9 H9 112.2 . . ?
C9 C10 Pd1 52.84(16) . . ?
N1 C10 C9 103.3(3) . . ?
N1 C10 Pd1 50.79(18) . . ?
O1 C10 C9 126.6(3) . . ?
O1 C10 N1 130.1(3) . . ?
O1 C10 Pd1 175.1(3) . . ?
C14 C13 P1 118.8(3) . . ?
C18 C13 C14 119.5(4) . . ?
C18 C13 P1 121.7(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.9(4) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.0(4) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.6(4) . . ?
C18 C17 H17 120.2 . . ?
C13 C18 H18 119.9 . . ?
C17 C18 C13 120.2(3) . . ?
C17 C18 H18 119.9 . . ?
C20 C19 N1 119.4(3) . . ?
C24 C19 C20 118.5(4) . . ?
C24 C19 N1 122.0(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(4) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.7(4) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(4) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.4(4) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 H24 119.7 . . ?
C23 C24 C19 120.5(3) . . ?
C23 C24 H24 119.7 . . ?
C26 C25 C30 120.2(4) . . ?
C26 C25 P1 118.3(3) . . ?
C30 C25 P1 121.4(3) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.7(4) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.1(5) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.3(4) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.5(4) . . ?
C30 C29 H29 119.8 . . ?
C25 C30 H30 120.4 . . ?
C29 C30 C25 119.2(4) . . ?
C29 C30 H30 120.4 . . ?
Pd1 Cl1 Pd1 93.79(4) . 3_666 ?
C10 N1 C19 125.4(3) . . ?
C10 N1 Pd1 98.3(2) . . ?
C19 N1 Pd1 134.8(2) . . ?
C9 P1 C2 114.00(16) . . ?
C9 P1 C13 110.34(16) . . ?
C9 P1 C25 110.14(17) . . ?
C13 P1 C2 107.29(17) . . ?
C13 P1 C25 109.75(17) . . ?
C25 P1 C2 105.13(16) . . ?
C9 Pd1 C10 36.61(12) . . ?
C9 Pd1 Cl1 170.48(10) . 3_666 ?
C9 Pd1 Cl1 103.07(10) . . ?
Cl1 Pd1 C10 139.40(8) . . ?
Cl1 Pd1 C10 134.30(8) 3_666 . ?
Cl1 Pd1 Cl1 86.21(4) . 3_666 ?
N1 Pd1 C9 67.34(13) . . ?
N1 Pd1 C10 30.88(11) . . ?
N1 Pd1 Cl1 103.44(9) . 3_666 ?
N1 Pd1 Cl1 170.24(9) . . ?
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
C2 C3 1.386(5) . ?
C2 C7 1.395(5) . ?
C2 P1 1.812(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(5) . ?
C7 H7 0.9500 . ?
C9 H9 1.0000 . ?
C9 C10 1.536(5) . ?
C9 P1 1.782(3) . ?
C9 Pd1 2.053(3) . ?
C10 N1 1.336(4) . ?
C10 O1 1.234(4) . ?
C10 Pd1 2.576(4) . ?
C13 C14 1.404(5) . ?
C13 C18 1.390(5) . ?
C13 P1 1.790(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.392(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.370(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.400(5) . ?
C19 C24 1.398(5) . ?
C19 N1 1.403(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.377(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(6) . ?
C25 C30 1.400(5) . ?
C25 P1 1.800(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.378(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(6) . ?
C30 H30 0.9500 . ?
Cl1 Pd1 2.3536(10) . ?
Cl1 Pd1 2.3948(9) 3_666 ?
N1 Pd1 2.017(3) . ?
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
C2 C3 C4 C5 1.2(7) . . . . ?
C3 C2 C7 C6 0.5(6) . . . . ?
C3 C2 P1 C9 172.4(3) . . . . ?
C3 C2 P1 C13 -65.1(4) . . . . ?
C3 C2 P1 C25 51.7(4) . . . . ?
C3 C4 C5 C6 -1.1(7) . . . . ?
C4 C5 C6 C7 0.7(6) . . . . ?
C5 C6 C7 C2 -0.4(6) . . . . ?
C7 C2 C3 C4 -0.9(6) . . . . ?
C7 C2 P1 C9 -9.5(4) . . . . ?
C7 C2 P1 C13 113.0(3) . . . . ?
C7 C2 P1 C25 -130.2(3) . . . . ?
C9 C10 N1 C19 -173.8(3) . . . . ?
C9 C10 N1 Pd1 -5.9(3) . . . . ?
C10 C9 P1 C2 72.5(3) . . . . ?
C10 C9 P1 C13 -48.3(3) . . . . ?
C10 C9 P1 C25 -169.6(2) . . . . ?
C13 C14 C15 C16 -0.5(6) . . . . ?
C14 C13 C18 C17 -0.4(5) . . . . ?
C14 C13 P1 C2 165.4(3) . . . . ?
C14 C13 P1 C9 -69.8(3) . . . . ?
C14 C13 P1 C25 51.7(3) . . . . ?
C14 C15 C16 C17 0.2(7) . . . . ?
C15 C16 C17 C18 -0.1(6) . . . . ?
C16 C17 C18 C13 0.2(6) . . . . ?
C18 C13 C14 C15 0.6(6) . . . . ?
C18 C13 P1 C2 -15.9(3) . . . . ?
C18 C13 P1 C9 108.8(3) . . . . ?
C18 C13 P1 C25 -129.6(3) . . . . ?
C19 C20 C21 C22 1.5(7) . . . . ?
C20 C19 C24 C23 0.7(5) . . . . ?
C20 C19 N1 C10 -156.2(4) . . . . ?
C20 C19 N1 Pd1 40.8(5) . . . . ?
C20 C21 C22 C23 -1.1(7) . . . . ?
C21 C22 C23 C24 0.4(6) . . . . ?
C22 C23 C24 C19 -0.2(6) . . . . ?
C24 C19 C20 C21 -1.3(6) . . . . ?
C24 C19 N1 C10 27.0(5) . . . . ?
C24 C19 N1 Pd1 -136.0(3) . . . . ?
C25 C26 C27 C28 -0.2(7) . . . . ?
C26 C25 C30 C29 0.3(6) . . . . ?
C26 C25 P1 C2 79.5(3) . . . . ?
C26 C25 P1 C9 -43.7(3) . . . . ?
C26 C25 P1 C13 -165.4(3) . . . . ?
C26 C27 C28 C29 0.8(7) . . . . ?
C27 C28 C29 C30 -0.8(7) . . . . ?
C28 C29 C30 C25 0.3(6) . . . . ?
C30 C25 C26 C27 -0.3(6) . . . . ?
C30 C25 P1 C2 -97.4(3) . . . . ?
C30 C25 P1 C9 139.3(3) . . . . ?
C30 C25 P1 C13 17.7(3) . . . . ?
N1 C19 C20 C21 -178.2(4) . . . . ?
N1 C19 C24 C23 177.5(3) . . . . ?
O1 C10 N1 C19 5.8(6) . . . . ?
O1 C10 N1 Pd1 173.7(4) . . . . ?
P1 C2 C3 C4 177.2(4) . . . . ?
P1 C2 C7 C6 -177.6(3) . . . . ?
P1 C9 C10 N1 123.3(3) . . . . ?
P1 C9 C10 O1 -56.4(4) . . . . ?
P1 C9 C10 Pd1 117.5(2) . . . . ?
P1 C13 C14 C15 179.3(3) . . . . ?
P1 C13 C18 C17 -179.1(3) . . . . ?
P1 C25 C26 C27 -177.3(3) . . . . ?
P1 C25 C30 C29 177.2(3) . . . . ?
Pd1 C9 C10 N1 5.7(3) . . . . ?
Pd1 C9 C10 O1 -173.9(4) . . . . ?
Pd1 C9 P1 C2 174.53(17) . . . . ?
Pd1 C9 P1 C13 53.7(2) . . . . ?
Pd1 C9 P1 C25 -67.6(2) . . . . ?
Pd1 C10 N1 C19 -167.9(4) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 161.8 47.4 ?
2 0.500 0.500 0.000 161.8 47.4 ?
