#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:31:38 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293078 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/62/7716252.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_7716252
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 H39 Cl N O P Pd'
_chemical_formula_sum            'C26 H39 Cl N O P Pd'
_chemical_formula_weight         554.40
_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     iterative
_audit_creation_date             2022-04-29
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-03-15 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.5669(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.87687(19)
_cell_length_b                   19.9674(4)
_cell_length_c                   14.8230(3)
_cell_measurement_reflns_used    13593
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      74.9410
_cell_measurement_theta_min      3.0730
_cell_volume                     2841.75(10)
_computing_cell_refinement       'CrysAlisPro 1.171.42.51a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.51a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.51a (Rigaku OD, 2022)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -109.00 -37.00   0.50    0.16    --  -59.30 -15.00-150.00  144
  2  ω   -113.00 -55.00   0.50    0.16    --  -71.94 -15.00-180.00  116
  3  ω   -126.00 -45.00   0.50    0.16    --  -76.01 -15.00 -60.00  162
  4  ω    -81.00 -28.00   0.50    0.16    --  -76.01 111.00  60.00  106
  5  ω     29.00  57.00   0.50    0.16    --   76.52-111.00 -60.00   56
  6  ω     19.00  50.00   0.50    0.16    --   56.10 -95.00-180.00   62
  7  ω     37.00  62.00   0.50    0.16    --   84.37-111.00-120.00   50
  8  ω     48.00  83.00   0.50    0.16    --   76.52 -95.00 -90.00   70
  9  ω     43.00  68.00   0.50    0.16    --   84.37-111.00 -60.00   50
 10  ω     13.00  38.00   0.50    0.16    --   56.10 -95.00 -60.00   50
 11  ω     47.00  91.00   0.50    0.16    --   84.37 -95.00 -60.00   88
 12  ω     49.00  89.00   0.50    0.16    --   84.37 -95.00-180.00   80
 13  ω     37.00  80.00   0.50    0.16    --   76.52 -95.00   0.00   86
 14  ω     43.00  68.00   0.50    0.16    --   84.37 -90.00 -57.00   50
 15  ω     40.00  68.00   0.50    0.16    --   84.37-111.00  30.00   56
 16  ω     48.00  84.00   0.50    0.16    --   84.37 -95.00  30.00   72
 17  ω     34.00  59.00   0.50    0.16    --   76.52 -95.00  90.00   50
 18  ω     48.00  80.00   0.50    0.16    --   76.52 -95.00 120.00   64
 19  ω     37.00 101.00   0.50    0.16    --   56.10  15.00 120.00  128
 20  ω     49.00 132.00   0.50    0.16    --   84.37  15.00 -90.00  166
 21  ω     51.00  86.00   0.50    0.16    --   84.37  15.00-180.00   70
 22  ω     92.00 134.00   0.50    0.16    --   84.37  15.00-180.00   84
;
_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      0.0449166000
_diffrn_orient_matrix_UB_12      -0.0700912000
_diffrn_orient_matrix_UB_13      -0.0249277000
_diffrn_orient_matrix_UB_21      -0.1196102000
_diffrn_orient_matrix_UB_22      -0.0003682000
_diffrn_orient_matrix_UB_23      -0.0879849000
_diffrn_orient_matrix_UB_31      0.0970548000
_diffrn_orient_matrix_UB_32      0.0322541000
_diffrn_orient_matrix_UB_33      -0.0553972000
_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  0.0322
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20020
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.061
_diffrn_reflns_theta_max         67.061
_diffrn_reflns_theta_min         3.783
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.779
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.51a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.079
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       0.00076(19)
_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   0.884
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         5079
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.884
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1899
_refine_ls_wR_factor_ref         0.1950
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4619
_reflns_number_total             5079
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00862f2.cif
_cod_data_source_block           220443lt_auto
_cod_depositor_comments
'Adding full bibliography for 7716247--7716254.cif.'
_cod_original_cell_volume        2841.74(10)
_cod_database_code               7716252
_shelx_shelxl_version_number     2018/3
_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_max   0.773
_shelx_estimated_absorpt_t_min   0.648
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C8(H8), C12(H12), C18(H18)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C13(H13A,
 H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B),
 C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B)
2.c Aromatic/amide H refined with riding coordinates:
 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 1.347
_oxdiff_exptl_absorpt_empirical_full_min 0.830
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
C1 C 0.3394(4) 0.5776(2) 0.7253(3) 0.0257(9) Uani 1 1 d . . . . .
H1 H 0.242596 0.560710 0.700005 0.031 Uiso 1 1 calc R U . . .
C2 C 0.3292(5) 0.6243(2) 0.8058(3) 0.0357(11) Uani 1 1 d . . . . .
H2A H 0.272935 0.664194 0.781574 0.043 Uiso 1 1 calc R U . . .
H2B H 0.423410 0.639462 0.838447 0.043 Uiso 1 1 calc R U . . .
C3 C 0.2607(6) 0.5861(3) 0.8736(3) 0.0389(11) Uani 1 1 d . . . . .
H3A H 0.255174 0.615561 0.926370 0.047 Uiso 1 1 calc R U . . .
H3B H 0.164722 0.573057 0.841590 0.047 Uiso 1 1 calc R U . . .
C4 C 0.3454(6) 0.5236(3) 0.9096(3) 0.0397(11) Uani 1 1 d . . . . .
H4A H 0.439349 0.537034 0.944997 0.048 Uiso 1 1 calc R U . . .
H4B H 0.299429 0.499022 0.952190 0.048 Uiso 1 1 calc R U . . .
C5 C 0.3586(6) 0.4786(3) 0.8315(4) 0.0444(13) Uani 1 1 d . . . . .
H5A H 0.265085 0.462457 0.798952 0.053 Uiso 1 1 calc R U . . .
H5B H 0.415715 0.439110 0.856687 0.053 Uiso 1 1 calc R U . . .
C6 C 0.4264(5) 0.5151(2) 0.7621(3) 0.0336(10) Uani 1 1 d . . . . .
H6A H 0.430761 0.484933 0.709899 0.040 Uiso 1 1 calc R U . . .
H6B H 0.522525 0.528553 0.793052 0.040 Uiso 1 1 calc R U . . .
C8 C 0.3542(4) 0.5588(3) 0.5345(3) 0.0269(9) Uani 1 1 d . . . . .
H8 H 0.406763 0.516306 0.553102 0.032 Uiso 1 1 calc R U . . .
C9 C 0.3749(5) 0.5839(2) 0.4396(3) 0.0279(9) Uani 1 1 d . . . . .
C12 C 0.2878(4) 0.6951(2) 0.6038(3) 0.0275(9) Uani 1 1 d . . . . .
H12 H 0.316352 0.723157 0.661005 0.033 Uiso 1 1 calc R U . . .
C13 C 0.1308(5) 0.6850(2) 0.5885(3) 0.0354(10) Uani 1 1 d . . . . .
H13A H 0.095208 0.660264 0.529894 0.042 Uiso 1 1 calc R U . . .
H13B H 0.110974 0.658017 0.639981 0.042 Uiso 1 1 calc R U . . .
C14 C 0.0571(5) 0.7525(3) 0.5841(4) 0.0423(12) Uani 1 1 d . . . . .
H14A H -0.044702 0.745124 0.572289 0.051 Uiso 1 1 calc R U . . .
H14B H 0.087443 0.775518 0.644634 0.051 Uiso 1 1 calc R U . . .
C15 C 0.0883(6) 0.7963(3) 0.5088(4) 0.0465(13) Uani 1 1 d . . . . .
H15A H 0.043714 0.840513 0.510499 0.056 Uiso 1 1 calc R U . . .
H15B H 0.047775 0.775708 0.447616 0.056 Uiso 1 1 calc R U . . .
C16 C 0.2427(6) 0.8059(3) 0.5191(4) 0.0478(13) Uani 1 1 d . . . . .
H16A H 0.281318 0.831904 0.576281 0.057 Uiso 1 1 calc R U . . .
H16B H 0.258624 0.831875 0.465668 0.057 Uiso 1 1 calc R U . . .
C17 C 0.3198(6) 0.7372(2) 0.5244(3) 0.0369(11) Uani 1 1 d . . . . .
H17A H 0.288615 0.712978 0.464834 0.044 Uiso 1 1 calc R U . . .
H17B H 0.421446 0.744707 0.535445 0.044 Uiso 1 1 calc R U . . .
C18 C 0.5753(5) 0.6425(2) 0.6507(3) 0.0293(9) Uani 1 1 d . . . . .
H18 H 0.584463 0.671561 0.597500 0.035 Uiso 1 1 calc R U . . .
C19 C 0.6196(5) 0.6862(3) 0.7384(3) 0.0366(11) Uani 1 1 d . . . . .
H19A H 0.557589 0.725626 0.733201 0.044 Uiso 1 1 calc R U . . .
H19B H 0.610972 0.660064 0.793576 0.044 Uiso 1 1 calc R U . . .
C20 C 0.7706(5) 0.7094(3) 0.7501(4) 0.0455(13) Uani 1 1 d . . . . .
H20A H 0.776706 0.739331 0.697963 0.055 Uiso 1 1 calc R U . . .
H20B H 0.799582 0.735233 0.808407 0.055 Uiso 1 1 calc R U . . .
C21 C 0.8688(5) 0.6506(3) 0.7525(4) 0.0433(12) Uani 1 1 d . . . . .
H21A H 0.964648 0.667439 0.757706 0.052 Uiso 1 1 calc R U . . .
H21B H 0.869044 0.622618 0.807654 0.052 Uiso 1 1 calc R U . . .
C22 C 0.8245(5) 0.6087(3) 0.6656(4) 0.0445(12) Uani 1 1 d . . . . .
H22A H 0.887375 0.569620 0.669863 0.053 Uiso 1 1 calc R U . . .
H22B H 0.833092 0.635649 0.611170 0.053 Uiso 1 1 calc R U . . .
C23 C 0.6741(5) 0.5841(3) 0.6516(4) 0.0402(11) Uani 1 1 d . . . . .
H23A H 0.646803 0.559444 0.592094 0.048 Uiso 1 1 calc R U . . .
H23B H 0.667510 0.552856 0.702234 0.048 Uiso 1 1 calc R U . . .
C25 C 0.2125(5) 0.5900(2) 0.2870(3) 0.0325(10) Uani 1 1 d . . . . .
C26 C 0.0805(6) 0.5705(4) 0.2372(4) 0.0609(18) Uani 1 1 d . . . . .
H26 H 0.015474 0.554028 0.269887 0.073 Uiso 1 1 calc R U . . .
C27 C 0.0419(6) 0.5745(4) 0.1417(4) 0.0611(17) Uani 1 1 d . . . . .
H27 H -0.047862 0.559970 0.109243 0.073 Uiso 1 1 calc R U . . .
C28 C 0.1339(6) 0.5996(3) 0.0941(4) 0.0528(15) Uani 1 1 d . . . . .
H28 H 0.107193 0.604195 0.028491 0.063 Uiso 1 1 calc R U . . .
C29 C 0.2656(6) 0.6182(3) 0.1420(4) 0.0482(13) Uani 1 1 d . . . . .
H29 H 0.329585 0.635199 0.108804 0.058 Uiso 1 1 calc R U . . .
C30 C 0.3061(6) 0.6125(3) 0.2370(4) 0.0428(12) Uani 1 1 d . . . . .
H30 H 0.398349 0.624077 0.268469 0.051 Uiso 1 1 calc R U . . .
Cl1 Cl 0.09064(11) 0.47968(6) 0.59867(7) 0.0336(3) Uani 1 1 d . . . . .
N1 N 0.2469(4) 0.5830(2) 0.3850(2) 0.0303(8) Uani 1 1 d . . . . .
O1 O 0.4891(3) 0.59470(18) 0.4230(2) 0.0366(7) Uani 1 1 d . . . . .
P1 P 0.38972(11) 0.61803(5) 0.62762(7) 0.0249(3) Uani 1 1 d . . . . .
Pd1 Pd 0.15080(3) 0.53947(2) 0.47726(2) 0.02801(17) 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
C2 C1 H1 105.4 . . ?
C2 C1 C6 110.5(4) . . ?
C2 C1 P1 115.3(3) . . ?
C6 C1 H1 105.4 . . ?
C6 C1 P1 114.0(3) . . ?
P1 C1 H1 105.4 . . ?
C1 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
C1 C2 C3 109.0(4) . . ?
H2A C2 H2B 108.3 . . ?
C3 C2 H2A 109.9 . . ?
C3 C2 H2B 109.9 . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 C2 110.1(4) . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 C3 111.2(4) . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
C4 C5 C6 111.3(4) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
C1 C6 H6A 109.9 . . ?
C1 C6 H6B 109.9 . . ?
C5 C6 C1 109.1(4) . . ?
C5 C6 H6A 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
C9 C8 H8 110.7 . . ?
C9 C8 P1 116.3(3) . . ?
C9 C8 Pd1 90.6(3) . . ?
P1 C8 H8 110.7 . . ?
P1 C8 Pd1 116.5(2) . . ?
Pd1 C8 H8 110.7 . . ?
C8 C9 Pd1 52.2(2) . . ?
N1 C9 C8 103.8(3) . . ?
N1 C9 Pd1 51.9(2) . . ?
O1 C9 C8 124.2(4) . . ?
O1 C9 N1 131.7(4) . . ?
O1 C9 Pd1 169.8(3) . . ?
C13 C12 H12 105.9 . . ?
C13 C12 C17 110.0(4) . . ?
C13 C12 P1 114.3(3) . . ?
C17 C12 H12 105.9 . . ?
C17 C12 P1 113.9(3) . . ?
P1 C12 H12 105.9 . . ?
C12 C13 H13A 109.6 . . ?
C12 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 C12 110.3(4) . . ?
C14 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
C13 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 C13 111.5(4) . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C14 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
C14 C15 C16 112.1(4) . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C15 C16 C17 111.2(4) . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C12 C17 C16 109.4(4) . . ?
C12 C17 H17A 109.8 . . ?
C12 C17 H17B 109.8 . . ?
C16 C17 H17A 109.8 . . ?
C16 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
C19 C18 H18 106.0 . . ?
C19 C18 P1 112.2(3) . . ?
C23 C18 H18 106.0 . . ?
C23 C18 C19 111.9(4) . . ?
C23 C18 P1 113.9(3) . . ?
P1 C18 H18 106.0 . . ?
C18 C19 H19A 109.7 . . ?
C18 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
C20 C19 C18 110.0(4) . . ?
C20 C19 H19A 109.7 . . ?
C20 C19 H19B 109.7 . . ?
C19 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 C19 111.7(4) . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 C20 110.6(4) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C21 C22 C23 111.8(4) . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C18 C23 C22 110.8(4) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C26 C25 N1 119.0(4) . . ?
C30 C25 C26 117.6(4) . . ?
C30 C25 N1 123.3(4) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.8(5) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.6(6) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.5(5) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.2(5) . . ?
C30 C29 H29 119.4 . . ?
C25 C30 H30 119.9 . . ?
C29 C30 C25 120.3(5) . . ?
C29 C30 H30 119.9 . . ?
Pd1 Cl1 Pd1 97.06(4) . 3_566 ?
C9 N1 C25 125.9(4) . . ?
C9 N1 Pd1 97.1(3) . . ?
C25 N1 Pd1 133.8(3) . . ?
C1 P1 C12 106.58(19) . . ?
C1 P1 C18 114.4(2) . . ?
C8 P1 C1 106.2(2) . . ?
C8 P1 C12 114.1(2) . . ?
C8 P1 C18 108.89(19) . . ?
C12 P1 C18 106.9(2) . . ?
C8 Pd1 C9 37.21(15) . . ?
C8 Pd1 Cl1 100.38(13) . . ?
C8 Pd1 Cl1 176.67(13) . 3_566 ?
C8 Pd1 N1 68.07(16) . . ?
Cl1 Pd1 C9 136.78(10) . . ?
Cl1 Pd1 C9 139.56(10) 3_566 . ?
Cl1 Pd1 Cl1 82.94(4) . 3_566 ?
N1 Pd1 C9 31.01(14) . . ?
N1 Pd1 Cl1 108.66(11) . 3_566 ?
N1 Pd1 Cl1 166.95(11) . . ?
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
C1 H1 1.0000 . ?
C1 C2 1.536(6) . ?
C1 C6 1.539(6) . ?
C1 P1 1.826(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.538(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.528(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.496(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.536(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 H8 1.0000 . ?
C8 C9 1.551(6) . ?
C8 P1 1.788(5) . ?
C8 Pd1 2.026(4) . ?
C9 N1 1.331(6) . ?
C9 O1 1.229(5) . ?
C9 Pd1 2.565(4) . ?
C12 H12 1.0000 . ?
C12 C13 1.526(6) . ?
C12 C17 1.539(6) . ?
C12 P1 1.828(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.526(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.506(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.508(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.563(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18 1.0000 . ?
C18 C19 1.542(6) . ?
C18 C23 1.519(7) . ?
C18 P1 1.850(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.532(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.517(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.513(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.531(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C25 C26 1.395(8) . ?
C25 C30 1.388(7) . ?
C25 N1 1.419(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.371(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.378(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.375(7) . ?
C30 H30 0.9500 . ?
Cl1 Pd1 2.3491(11) . ?
Cl1 Pd1 2.4167(11) 3_566 ?
N1 Pd1 2.034(4) . ?
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
C1 C2 C3 C4 58.3(5) . . . . ?
C2 C1 C6 C5 58.4(5) . . . . ?
C2 C1 P1 C8 -166.6(3) . . . . ?
C2 C1 P1 C12 -44.6(4) . . . . ?
C2 C1 P1 C18 73.3(4) . . . . ?
C2 C3 C4 C5 -58.0(6) . . . . ?
C3 C4 C5 C6 57.7(6) . . . . ?
C4 C5 C6 C1 -57.4(6) . . . . ?
C6 C1 C2 C3 -59.4(5) . . . . ?
C6 C1 P1 C8 64.1(4) . . . . ?
C6 C1 P1 C12 -173.9(3) . . . . ?
C6 C1 P1 C18 -56.0(4) . . . . ?
C8 C9 N1 C25 -167.9(4) . . . . ?
C8 C9 N1 Pd1 -5.8(3) . . . . ?
C9 C8 P1 C1 174.3(3) . . . . ?
C9 C8 P1 C12 57.2(4) . . . . ?
C9 C8 P1 C18 -62.1(4) . . . . ?
C12 C13 C14 C15 57.3(6) . . . . ?
C13 C12 C17 C16 57.9(5) . . . . ?
C13 C12 P1 C1 -53.9(4) . . . . ?
C13 C12 P1 C8 62.9(4) . . . . ?
C13 C12 P1 C18 -176.6(3) . . . . ?
C13 C14 C15 C16 -55.4(6) . . . . ?
C14 C15 C16 C17 54.6(6) . . . . ?
C15 C16 C17 C12 -55.6(6) . . . . ?
C17 C12 C13 C14 -59.1(5) . . . . ?
C17 C12 P1 C1 178.4(3) . . . . ?
C17 C12 P1 C8 -64.7(4) . . . . ?
C17 C12 P1 C18 55.7(4) . . . . ?
C18 C19 C20 C21 -55.9(6) . . . . ?
C19 C18 C23 C22 -54.6(6) . . . . ?
C19 C18 P1 C1 -53.8(4) . . . . ?
C19 C18 P1 C8 -172.4(3) . . . . ?
C19 C18 P1 C12 64.0(4) . . . . ?
C19 C20 C21 C22 57.1(6) . . . . ?
C20 C21 C22 C23 -56.5(6) . . . . ?
C21 C22 C23 C18 55.4(6) . . . . ?
C23 C18 C19 C20 54.8(6) . . . . ?
C23 C18 P1 C1 74.7(4) . . . . ?
C23 C18 P1 C8 -43.9(4) . . . . ?
C23 C18 P1 C12 -167.6(3) . . . . ?
C25 C26 C27 C28 -1.4(12) . . . . ?
C26 C25 C30 C29 3.2(8) . . . . ?
C26 C25 N1 C9 163.0(5) . . . . ?
C26 C25 N1 Pd1 8.0(7) . . . . ?
C26 C27 C28 C29 2.4(11) . . . . ?
C27 C28 C29 C30 -0.6(10) . . . . ?
C28 C29 C30 C25 -2.3(9) . . . . ?
C30 C25 C26 C27 -1.3(10) . . . . ?
C30 C25 N1 C9 -13.9(7) . . . . ?
C30 C25 N1 Pd1 -168.9(4) . . . . ?
N1 C25 C26 C27 -178.4(6) . . . . ?
N1 C25 C30 C29 -179.9(5) . . . . ?
O1 C9 N1 C25 5.4(8) . . . . ?
O1 C9 N1 Pd1 167.5(5) . . . . ?
P1 C1 C2 C3 169.7(3) . . . . ?
P1 C1 C6 C5 -170.0(3) . . . . ?
P1 C8 C9 N1 -114.3(3) . . . . ?
P1 C8 C9 O1 71.7(5) . . . . ?
P1 C8 C9 Pd1 -120.1(3) . . . . ?
P1 C12 C13 C14 171.3(3) . . . . ?
P1 C12 C17 C16 -172.3(4) . . . . ?
P1 C18 C19 C20 -175.7(4) . . . . ?
P1 C18 C23 C22 176.8(3) . . . . ?
Pd1 C8 C9 N1 5.8(3) . . . . ?
Pd1 C8 C9 O1 -168.2(4) . . . . ?
Pd1 C8 P1 C1 69.3(3) . . . . ?
Pd1 C8 P1 C12 -47.8(3) . . . . ?
Pd1 C8 P1 C18 -167.1(2) . . . . ?
Pd1 C9 N1 C25 -162.1(5) . . . . ?
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 -0.239 0.207 0.127 109.3 45.0 ?
2 0.261 0.293 0.627 109.3 47.5 ?
3 0.197 0.450 0.084 21.1 0.0 ?
4 -0.197 0.550 0.916 21.1 0.0 ?
5 -0.261 0.707 0.373 109.3 45.7 ?
6 0.239 0.793 0.873 109.3 48.1 ?
7 0.303 0.950 0.416 21.1 0.0 ?
8 0.697 0.050 0.584 21.1 0.0 ?
