#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:48:29 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281612 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/83/1568376.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_1568376
loop_
_publ_author_name
'Shimomoto, Hiroaki'
'Miyano, Yuto'
'Kinoshita, Kaito'
'Itoh, Tomomichi'
'Ihara, Eiji'
_publ_section_title
;
 Initiating abilities of diphosphine- and diamine-ligated Pd
 complexes/NaBPh4 systems for C1 polymerization of diazoacetates
;
_journal_issue                   9
_journal_name_full               'Polymer Chemistry'
_journal_page_first              1007
_journal_page_last               1018
_journal_paper_doi               10.1039/D2PY01548J
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C46 H34 Cl2 O2 P2 Pd, 1.45(C3 H6 O)'
_chemical_formula_sum            'C50.34 H42.68 Cl2 O3.45 P2 Pd'
_chemical_formula_weight         942.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-10-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-07-20 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.985(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4623(3)
_cell_length_b                   10.8537(3)
_cell_length_c                   32.8318(8)
_cell_measurement_reflns_used    32664
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.2190
_cell_measurement_theta_min      1.9570
_cell_volume                     4430.2(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 7.111
_diffrn_detector_type            'Rigaku Saturn724+ area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50    2.00    --  -20.00  45.00   0.00  360
  2  ω   -110.00  70.00   0.50    2.00    --  -20.00  45.00  90.00  360
  3  ω   -110.00  70.00   0.50    2.00    --  -20.00  45.00 180.00  360
  4  ω   -110.00  70.00   0.50    2.00    --  -20.00  45.00 270.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Rigaku Varimax with Saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0111707000
_diffrn_orient_matrix_UB_12      -0.0422069000
_diffrn_orient_matrix_UB_13      -0.0156524000
_diffrn_orient_matrix_UB_21      -0.0558170000
_diffrn_orient_matrix_UB_22      -0.0051023000
_diffrn_orient_matrix_UB_23      -0.0056079000
_diffrn_orient_matrix_UB_31      0.0037988000
_diffrn_orient_matrix_UB_32      0.0496408000
_diffrn_orient_matrix_UB_33      -0.0138741000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1119
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            73717
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         1.638
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'MicroMax 007'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
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    1.412
_exptl_crystal_description       block
_exptl_crystal_F_000             1929
_exptl_crystal_recrystallization_method Sublimation
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.214
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         10694
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0574
_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)+(0.0605P)²+7.8508P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1307
_refine_ls_wR_factor_ref         0.1410
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8162
_reflns_number_total             10694
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2py01548j2.cif
_cod_data_source_block           shimomoto
_cod_depositor_comments
'Adding full bibliography for 1568372--1568378.cif.'
_cod_database_code               1568376
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C28 H19 Cl2 O2 Pd1'
_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.
;
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C49 \\sim C47 \\sim O3 \\sim C48: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04
C52 \\sim O4 \\sim C50 \\sim C51: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(O3) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C48)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C52) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(O4)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C49, C47, O3, C48
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C52, C50, O4, C51
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(O3)=Sof(C47)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C48)=Sof(H48A)=
 Sof(H48B)=Sof(H48C)=FVAR(1)
 Sof(C50)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(O4)=Sof(C52)=Sof(H52A)=
 Sof(H52B)=Sof(H52C)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C34(H34), C36(H36), C40(H40), C30(H30), C38(H38), C46(H46), C42(H42),
 C28(H28), C22(H22), C24(H24), C27(H27), C37(H37), C33(H33), C39(H39), C31(H31),
  C26(H26), C21(H21), C32(H32), C43(H43), C45(H45), C4(H4), C25(H25), C18(H18),
 C16(H16), C44(H44), C12(H12), C5(H5), C20(H20), C7(H7), C19(H19), C15(H15),
 C6(H6), C14(H14), C13(H13)
5.b Idealised Me refined with riding coordinates:
 C49(H49A,H49B,H49C), C48(H48A,H48B,H48C), C51(H51A,H51B,H51C), C52(H52A,H52B,
 H52C)
;
_olex2_exptl_crystal_mounting_method loops
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.253
_oxdiff_exptl_absorpt_empirical_full_min 0.703
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Pd1 Pd 0.19263(2) 0.37785(3) 0.65468(2) 0.01631(9) Uani 1 1 d . . . . .
Cl2 Cl 0.01657(7) 0.31459(9) 0.66812(3) 0.0215(2) Uani 1 1 d . . . . .
P1 P 0.25967(7) 0.30045(9) 0.71735(3) 0.0176(2) Uani 1 1 d . . . . .
P2 P 0.12550(7) 0.44321(9) 0.59100(3) 0.0185(2) Uani 1 1 d . . . . .
Cl1 Cl 0.30865(9) 0.65311(10) 0.67654(3) 0.0341(3) Uani 1 1 d . . . . .
O2 O 0.3668(2) 0.2455(3) 0.60865(10) 0.0349(7) Uani 1 1 d . . . . .
O1 O 0.5328(3) 0.6768(4) 0.65891(12) 0.0551(10) Uani 1 1 d . . . . .
C34 C 0.2774(3) 0.3755(4) 0.79934(12) 0.0246(8) Uani 1 1 d . . . . .
H34 H 0.331792 0.317229 0.803266 0.029 Uiso 1 1 calc R . . . .
C29 C 0.2258(3) 0.3918(4) 0.76108(12) 0.0211(8) Uani 1 1 d . . . . .
C36 C 0.4698(3) 0.3847(4) 0.73510(12) 0.0225(8) Uani 1 1 d . . . . .
H36 H 0.438101 0.457272 0.743364 0.027 Uiso 1 1 calc R . . . .
C1 C 0.3404(3) 0.4314(4) 0.64334(11) 0.0210(8) Uani 1 1 d . . . . .
C40 C 0.4542(3) 0.1767(4) 0.71032(13) 0.0252(9) Uani 1 1 d . . . . .
H40 H 0.412440 0.108616 0.702442 0.030 Uiso 1 1 calc R . . . .
C35 C 0.4053(3) 0.2844(4) 0.72317(11) 0.0217(8) Uani 1 1 d . . . . .
C30 C 0.1450(3) 0.4811(4) 0.75556(13) 0.0235(8) Uani 1 1 d . . . . .
H30 H 0.110596 0.493299 0.729818 0.028 Uiso 1 1 calc R . . . .
C2 C 0.4061(3) 0.3400(4) 0.62295(12) 0.0227(8) Uani 1 1 d . . . . .
C23 C 0.0431(3) 0.5807(4) 0.59342(12) 0.0203(8) Uani 1 1 d . . . . .
C38 C 0.6282(3) 0.2718(4) 0.72164(12) 0.0283(9) Uani 1 1 d . . . . .
H38 H 0.702632 0.267784 0.721041 0.034 Uiso 1 1 calc R . . . .
C17 C 0.0421(3) 0.3203(4) 0.56807(12) 0.0235(8) Uani 1 1 d . . . . .
C46 C 0.1828(3) 0.1013(4) 0.76252(13) 0.0280(9) Uani 1 1 d . . . . .
H46 H 0.192322 0.151424 0.785457 0.034 Uiso 1 1 calc R . . . .
C42 C 0.1920(3) 0.0694(4) 0.69063(13) 0.0271(9) Uani 1 1 d . . . . .
H42 H 0.207180 0.098649 0.665030 0.033 Uiso 1 1 calc R . . . .
C28 C 0.0129(3) 0.6239(4) 0.63100(12) 0.0254(9) Uani 1 1 d . . . . .
H28 H 0.032097 0.579923 0.654701 0.030 Uiso 1 1 calc R . . . .
C11 C 0.2174(3) 0.4806(4) 0.55167(12) 0.0275(9) Uani 1 1 d . . . . .
C41 C 0.2080(3) 0.1457(3) 0.72477(12) 0.0203(8) Uani 1 1 d . . . . .
C22 C -0.0600(3) 0.3393(4) 0.54937(12) 0.0236(8) Uani 1 1 d . . . . .
H22 H -0.088991 0.418202 0.547692 0.028 Uiso 1 1 calc R . . . .
C24 C 0.0139(3) 0.6482(4) 0.55839(13) 0.0267(9) Uani 1 1 d . . . . .
H24 H 0.033939 0.620776 0.533176 0.032 Uiso 1 1 calc R . . . .
C10 C 0.3837(3) 0.5408(4) 0.65404(12) 0.0237(8) Uani 1 1 d . . . . .
C27 C -0.0453(3) 0.7318(4) 0.63317(13) 0.0296(9) Uani 1 1 d . . . . .
H27 H -0.065342 0.760092 0.658276 0.036 Uiso 1 1 calc R . . . .
C37 C 0.5808(3) 0.3775(4) 0.73477(12) 0.0272(9) Uani 1 1 d . . . . .
H37 H 0.623238 0.444275 0.743454 0.033 Uiso 1 1 calc R . . . .
C33 C 0.2476(3) 0.4465(4) 0.83195(12) 0.0314(10) Uani 1 1 d . . . . .
H33 H 0.281978 0.435038 0.857732 0.038 Uiso 1 1 calc R . . . .
C39 C 0.5662(3) 0.1717(4) 0.70934(13) 0.0297(10) Uani 1 1 d . . . . .
H39 H 0.598816 0.100525 0.700370 0.036 Uiso 1 1 calc R . . . .
C31 C 0.1160(3) 0.5515(4) 0.78837(13) 0.0308(10) Uani 1 1 d . . . . .
H31 H 0.061941 0.610351 0.784692 0.037 Uiso 1 1 calc R . . . .
C26 C -0.0737(4) 0.7980(4) 0.59798(13) 0.0315(10) Uani 1 1 d . . . . .
H26 H -0.112358 0.870902 0.599505 0.038 Uiso 1 1 calc R . . . .
C3 C 0.5245(3) 0.3648(4) 0.62091(12) 0.0299(10) Uani 1 1 d . . . . .
C21 C -0.1185(3) 0.2396(4) 0.53317(13) 0.0320(10) Uani 1 1 d . . . . .
H21 H -0.186852 0.252175 0.520605 0.038 Uiso 1 1 calc R . . . .
C32 C 0.1676(3) 0.5338(4) 0.82636(13) 0.0331(10) Uani 1 1 d . . . . .
H32 H 0.148361 0.580873 0.848363 0.040 Uiso 1 1 calc R . . . .
C8 C 0.5665(3) 0.4781(5) 0.63329(12) 0.0320(10) Uani 1 1 d . . . . .
C43 C 0.1537(3) -0.0491(4) 0.69462(15) 0.0332(10) Uani 1 1 d . . . . .
H43 H 0.144349 -0.099967 0.671860 0.040 Uiso 1 1 calc R . . . .
C9 C 0.4979(3) 0.5756(5) 0.64926(13) 0.0328(10) Uani 1 1 d . . . . .
C45 C 0.1436(3) -0.0174(4) 0.76633(15) 0.0345(11) Uani 1 1 d . . . . .
H45 H 0.126880 -0.046785 0.791731 0.041 Uiso 1 1 calc R . . . .
C4 C 0.5913(4) 0.2734(5) 0.60731(14) 0.0404(12) Uani 1 1 d . . . . .
H4 H 0.563090 0.198266 0.598129 0.048 Uiso 1 1 calc R . . . .
C25 C -0.0448(4) 0.7559(4) 0.56084(14) 0.0329(10) Uani 1 1 d . . . . .
H25 H -0.064836 0.799979 0.537222 0.039 Uiso 1 1 calc R . . . .
C18 C 0.0840(4) 0.2023(4) 0.57023(14) 0.0336(10) Uani 1 1 d . . . . .
H18 H 0.152338 0.189249 0.582758 0.040 Uiso 1 1 calc R . . . .
C16 C 0.2830(3) 0.5829(5) 0.55693(15) 0.0403(12) Uani 1 1 d . . . . .
H16 H 0.279050 0.632352 0.579917 0.048 Uiso 1 1 calc R . . . .
C44 C 0.1295(3) -0.0916(4) 0.73231(16) 0.0348(11) Uani 1 1 d . . . . .
H44 H 0.103351 -0.171295 0.734901 0.042 Uiso 1 1 calc R . . . .
C12 C 0.2239(4) 0.4094(5) 0.51701(14) 0.0439(13) Uani 1 1 d . . . . .
H12 H 0.180049 0.340393 0.513340 0.053 Uiso 1 1 calc R . . . .
C5 C 0.7014(4) 0.2962(6) 0.60766(16) 0.0504(15) Uani 1 1 d . . . . .
H5 H 0.747183 0.234778 0.599436 0.060 Uiso 1 1 calc R . . . .
C20 C -0.0760(4) 0.1222(5) 0.53559(14) 0.0392(11) Uani 1 1 d . . . . .
H20 H -0.115896 0.055858 0.524838 0.047 Uiso 1 1 calc R . . . .
C7 C 0.6771(3) 0.4990(6) 0.63236(14) 0.0434(13) Uani 1 1 d . . . . .
H7 H 0.706165 0.575045 0.640187 0.052 Uiso 1 1 calc R . . . .
C19 C 0.0255(4) 0.1033(4) 0.55394(15) 0.0426(12) Uani 1 1 d . . . . .
H19 H 0.054534 0.024334 0.555379 0.051 Uiso 1 1 calc R . . . .
C15 C 0.3554(4) 0.6121(6) 0.52766(19) 0.0572(17) Uani 1 1 d . . . . .
H15 H 0.401010 0.679599 0.531295 0.069 Uiso 1 1 calc R . . . .
C6 C 0.7424(4) 0.4067(7) 0.61983(15) 0.0539(17) Uani 1 1 d . . . . .
H6 H 0.816005 0.420323 0.619686 0.065 Uiso 1 1 calc R . . . .
C14 C 0.3582(4) 0.5378(7) 0.49271(17) 0.063(2) Uani 1 1 d . . . . .
H14 H 0.404985 0.557503 0.472813 0.075 Uiso 1 1 calc R . . . .
C13 C 0.2942(5) 0.4385(7) 0.48767(18) 0.0601(17) Uani 1 1 d . . . . .
H13 H 0.297214 0.389567 0.464527 0.072 Uiso 1 1 calc R . . . .
O3 O 0.2452(8) 0.1067(9) 0.4953(4) 0.119(4) Uani 0.613(8) 1 d . U P A 1
C47 C 0.3406(9) 0.0879(10) 0.4887(3) 0.061(3) Uani 0.613(8) 1 d . U P A 1
C49 C 0.4189(9) 0.1512(11) 0.5110(4) 0.077(3) Uani 0.613(8) 1 d . U P A 1
H49A H 0.404249 0.237955 0.509056 0.116 Uiso 0.613(8) 1 calc R . P A 1
H49B H 0.487437 0.134347 0.500550 0.116 Uiso 0.613(8) 1 calc R . P A 1
H49C H 0.420006 0.125949 0.539024 0.116 Uiso 0.613(8) 1 calc R . P A 1
C48 C 0.3495(11) 0.0115(17) 0.4547(5) 0.135(6) Uani 0.613(8) 1 d . U P A 1
H48A H 0.319862 -0.068032 0.460152 0.203 Uiso 0.613(8) 1 calc R . P A 1
H48B H 0.423854 0.002780 0.449429 0.203 Uiso 0.613(8) 1 calc R . P A 1
H48C H 0.310690 0.047292 0.431372 0.203 Uiso 0.613(8) 1 calc R . P A 1
C50 C 0.3813(8) -0.0946(8) 0.5946(3) 0.076(2) Uani 0.834(8) 1 d . U P B 2
C51 C 0.4309(7) -0.0567(7) 0.6315(3) 0.076(3) Uani 0.834(8) 1 d . U P B 2
H51A H 0.473968 -0.122739 0.643240 0.114 Uiso 0.834(8) 1 calc R . P B 2
H51B H 0.377264 -0.034167 0.649728 0.114 Uiso 0.834(8) 1 calc R . P B 2
H51C H 0.475989 0.013079 0.627064 0.114 Uiso 0.834(8) 1 calc R . P B 2
O4 O 0.4370(9) -0.1284(10) 0.5670(3) 0.171(5) Uani 0.834(8) 1 d . U P B 2
C52 C 0.2656(8) -0.0896(9) 0.5868(3) 0.093(3) Uani 0.834(8) 1 d . U P B 2
H52A H 0.232294 -0.141332 0.606038 0.139 Uiso 0.834(8) 1 calc R . P B 2
H52B H 0.246420 -0.117823 0.559604 0.139 Uiso 0.834(8) 1 calc R . P B 2
H52C H 0.241486 -0.006250 0.589739 0.139 Uiso 0.834(8) 1 calc R . P B 2
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'
Cl Cl 0.1484 0.1585 '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'
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
P1 Pd1 Cl2 90.63(3) . . ?
P2 Pd1 Cl2 88.61(3) . . ?
P2 Pd1 P1 176.68(4) . . ?
C1 Pd1 Cl2 179.86(13) . . ?
C1 Pd1 P1 89.47(11) . . ?
C1 Pd1 P2 91.30(11) . . ?
C29 P1 Pd1 114.40(13) . . ?
C29 P1 C35 104.69(18) . . ?
C29 P1 C41 107.08(18) . . ?
C35 P1 Pd1 114.98(12) . . ?
C35 P1 C41 104.90(17) . . ?
C41 P1 Pd1 110.06(13) . . ?
C23 P2 Pd1 112.52(13) . . ?
C23 P2 C17 108.14(18) . . ?
C23 P2 C11 103.42(19) . . ?
C17 P2 Pd1 108.04(13) . . ?
C17 P2 C11 103.77(19) . . ?
C11 P2 Pd1 120.13(13) . . ?
C29 C34 H34 120.1 . . ?
C29 C34 C33 119.8(4) . . ?
C33 C34 H34 120.1 . . ?
C34 C29 P1 122.0(3) . . ?
C34 C29 C30 119.4(4) . . ?
C30 C29 P1 118.6(3) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C37 C36 C35 120.7(4) . . ?
C2 C1 Pd1 116.0(3) . . ?
C10 C1 Pd1 124.7(3) . . ?
C10 C1 C2 119.2(3) . . ?
C35 C40 H40 120.1 . . ?
C35 C40 C39 119.7(4) . . ?
C39 C40 H40 120.1 . . ?
C36 C35 P1 120.4(3) . . ?
C36 C35 C40 118.9(3) . . ?
C40 C35 P1 120.1(3) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.3(4) . . ?
C31 C30 H30 119.9 . . ?
O2 C2 C1 121.3(3) . . ?
O2 C2 C3 120.2(4) . . ?
C1 C2 C3 118.4(4) . . ?
C28 C23 P2 120.2(3) . . ?
C24 C23 P2 120.8(3) . . ?
C24 C23 C28 118.9(4) . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.4(4) . . ?
C39 C38 H38 119.8 . . ?
C22 C17 P2 123.6(3) . . ?
C18 C17 P2 117.0(3) . . ?
C18 C17 C22 119.4(4) . . ?
C41 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C41 120.4(4) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C43 C42 C41 120.4(4) . . ?
C23 C28 H28 119.8 . . ?
C27 C28 C23 120.3(4) . . ?
C27 C28 H28 119.8 . . ?
C16 C11 P2 118.9(3) . . ?
C16 C11 C12 118.9(4) . . ?
C12 C11 P2 122.1(4) . . ?
C46 C41 P1 123.0(3) . . ?
C46 C41 C42 118.9(4) . . ?
C42 C41 P1 118.1(3) . . ?
C17 C22 H22 120.2 . . ?
C17 C22 C21 119.6(4) . . ?
C21 C22 H22 120.2 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(4) . . ?
C25 C24 H24 119.8 . . ?
C1 C10 Cl1 121.0(3) . . ?
C1 C10 C9 124.5(4) . . ?
C9 C10 Cl1 114.4(3) . . ?
C28 C27 H27 120.0 . . ?
C28 C27 C26 120.1(4) . . ?
C26 C27 H27 120.0 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0(4) . . ?
C38 C37 H37 120.0 . . ?
C34 C33 H33 119.8 . . ?
C32 C33 C34 120.5(4) . . ?
C32 C33 H33 119.8 . . ?
C40 C39 H39 119.9 . . ?
C38 C39 C40 120.2(4) . . ?
C38 C39 H39 119.9 . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.7(4) . . ?
C32 C31 H31 120.2 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 C27 120.1(4) . . ?
C25 C26 H26 120.0 . . ?
C8 C3 C2 119.8(4) . . ?
C8 C3 C4 120.3(4) . . ?
C4 C3 C2 119.8(4) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 C22 120.5(4) . . ?
C20 C21 H21 119.7 . . ?
C33 C32 H32 119.8 . . ?
C31 C32 C33 120.3(4) . . ?
C31 C32 H32 119.8 . . ?
C3 C8 C9 121.5(4) . . ?
C3 C8 C7 119.4(5) . . ?
C7 C8 C9 119.1(5) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.8(4) . . ?
C44 C43 H43 120.1 . . ?
O1 C9 C10 121.9(4) . . ?
O1 C9 C8 122.3(4) . . ?
C8 C9 C10 115.8(4) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 C46 119.7(4) . . ?
C44 C45 H45 120.1 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.9(5) . . ?
C5 C4 H4 120.6 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.3(4) . . ?
C26 C25 H25 119.9 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.7(4) . . ?
C19 C18 H18 119.6 . . ?
C11 C16 H16 120.0 . . ?
C11 C16 C15 120.0(5) . . ?
C15 C16 H16 120.0 . . ?
C43 C44 C45 120.6(4) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.4(6) . . ?
C13 C12 H12 119.3 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.7(5) . . ?
C6 C5 H5 119.6 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 120.0(4) . . ?
C19 C20 H20 120.0 . . ?
C8 C7 H7 120.2 . . ?
C6 C7 C8 119.6(5) . . ?
C6 C7 H7 120.2 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(4) . . ?
C20 C19 H19 120.1 . . ?
C16 C15 H15 120.5 . . ?
C16 C15 C14 119.0(6) . . ?
C14 C15 H15 120.5 . . ?
C5 C6 C7 121.1(5) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C15 C14 H14 119.6 . . ?
C13 C14 C15 120.8(5) . . ?
C13 C14 H14 119.6 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(6) . . ?
C14 C13 H13 120.1 . . ?
O3 C47 C49 118.8(11) . . ?
O3 C47 C48 111.5(11) . . ?
C49 C47 C48 129.3(11) . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C51 C50 C52 121.5(9) . . ?
O4 C50 C51 119.4(10) . . ?
O4 C50 C52 119.0(10) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 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 Cl2 2.3696(9) . ?
Pd1 P1 2.3233(10) . ?
Pd1 P2 2.3090(10) . ?
Pd1 C1 1.991(4) . ?
P1 C29 1.819(4) . ?
P1 C35 1.820(4) . ?
P1 C41 1.822(4) . ?
P2 C23 1.816(4) . ?
P2 C17 1.822(4) . ?
P2 C11 1.830(4) . ?
Cl1 C10 1.733(4) . ?
O2 C2 1.216(5) . ?
O1 C9 1.215(6) . ?
C34 H34 0.9300 . ?
C34 C29 1.382(5) . ?
C34 C33 1.390(6) . ?
C29 C30 1.400(5) . ?
C36 H36 0.9300 . ?
C36 C35 1.393(6) . ?
C36 C37 1.386(5) . ?
C1 C2 1.476(5) . ?
C1 C10 1.341(6) . ?
C40 H40 0.9300 . ?
C40 C35 1.397(6) . ?
C40 C39 1.399(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.389(6) . ?
C2 C3 1.505(5) . ?
C23 C28 1.396(5) . ?
C23 C24 1.391(6) . ?
C38 H38 0.9300 . ?
C38 C37 1.373(6) . ?
C38 C39 1.378(6) . ?
C17 C22 1.389(5) . ?
C17 C18 1.384(6) . ?
C46 H46 0.9300 . ?
C46 C41 1.386(5) . ?
C46 C45 1.386(6) . ?
C42 H42 0.9300 . ?
C42 C41 1.396(6) . ?
C42 C43 1.382(6) . ?
C28 H28 0.9300 . ?
C28 C27 1.382(6) . ?
C11 C16 1.383(7) . ?
C11 C12 1.383(7) . ?
C22 H22 0.9300 . ?
C22 C21 1.389(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.385(6) . ?
C10 C9 1.491(5) . ?
C27 H27 0.9300 . ?
C27 C26 1.385(6) . ?
C37 H37 0.9300 . ?
C33 H33 0.9300 . ?
C33 C32 1.378(7) . ?
C39 H39 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.377(6) . ?
C26 H26 0.9300 . ?
C26 C25 1.373(6) . ?
C3 C8 1.386(7) . ?
C3 C4 1.389(6) . ?
C21 H21 0.9300 . ?
C21 C20 1.381(7) . ?
C32 H32 0.9300 . ?
C8 C9 1.479(7) . ?
C8 C7 1.399(6) . ?
C43 H43 0.9300 . ?
C43 C44 1.374(7) . ?
C45 H45 0.9300 . ?
C45 C44 1.379(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.393(7) . ?
C25 H25 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.385(6) . ?
C16 H16 0.9300 . ?
C16 C15 1.399(6) . ?
C44 H44 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.383(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.353(9) . ?
C20 H20 0.9300 . ?
C20 C19 1.378(7) . ?
C7 H7 0.9300 . ?
C7 C6 1.371(8) . ?
C19 H19 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.405(9) . ?
C6 H6 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.344(9) . ?
C13 H13 0.9300 . ?
O3 C47 1.240(13) . ?
C47 C49 1.364(15) . ?
C47 C48 1.400(16) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C50 C51 1.383(11) . ?
C50 O4 1.236(11) . ?
C50 C52 1.447(13) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
