#------------------------------------------------------------------------------
#$Date: 2022-05-04 01:53:22 +0300 (Wed, 04 May 2022) $
#$Revision: 274859 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/01/7710180.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_7710180
loop_
_publ_author_name
'Huang, Jun-Jian'
'Zhang, Xiao-Qi'
'Yang, Jing-Jing'
'Gong, Jun-Fang'
'Song, Mao-Ping'
_publ_section_title
;
 Chiral (phosphine)-(imidazoline) PCN pincer palladium(II) complexes:
 synthesis and application in asymmetric hydrophosphination of
 2-alkenoylpyridines with diphenylphosphine
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01078J
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C41 H34 Cl N2 P Pd'
_chemical_formula_sum            'C41 H34 Cl N2 P Pd'
_chemical_formula_weight         727.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2021-04-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-02-23 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.1047(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.41683(19)
_cell_length_b                   23.3274(3)
_cell_length_c                   12.73072(19)
_cell_measurement_reflns_used    12697
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.8160
_cell_measurement_theta_min      3.7570
_cell_volume                     3391.71(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  21.00   1.00    1.25    --  -33.50  57.00 -30.00   40
  2  ω   -101.00 -19.00   1.00    1.25    --  -33.50 -57.00  90.00   82
  3  ω     -9.00  35.00   1.00    1.25    --  -33.50  19.00 -90.00   44
  4  ω   -100.00 -66.00   1.00    1.25    --  -33.50 178.00  30.00   34
  5  ω    -67.00 -41.00   1.00    1.25    --  -33.50  19.00 -90.00   26
  6  ω     65.00 107.00   1.00    1.25    --   36.47  37.00   0.00   42
  7  ω    -22.00  25.00   1.00    1.25    --   36.47   0.00  60.00   47
  8  ω     12.00  42.00   1.00    1.25    --   36.47  77.00 -60.00   30
  9  ω     84.00 109.00   1.00    1.25    --   36.47 178.00 -60.00   25
 10  ω     52.00 101.00   1.00    1.25    --   36.47  57.00 -60.00   49
 11  ω      9.00  51.00   1.00    1.25    --   36.47  77.00 -30.00   42
 12  ω     55.00  89.00   1.00    1.25    --   36.47  37.00  30.00   34
 13  ω     50.00  84.00   1.00    1.25    --   36.47  77.00 -60.00   34
 14  ω     63.00 108.00   1.00    1.25    --   36.47 178.00 -90.00   45
 15  ω     41.00  74.00   1.00    1.25    --   36.47  37.00 -30.00   33
 16  ω     -2.00  26.00   1.00    1.25    --   36.47  96.00  79.34   28
 17  ω     43.00 107.00   1.00    1.25    --   36.47   0.00  60.00   64
 18  ω     57.00 106.00   1.00    1.25    --   36.47 178.00 -30.00   49
 19  ω      1.00  31.00   1.00    1.25    --   36.47  92.00 -41.53   30
 20  ω      5.00  42.00   1.00    1.25    --   36.47  85.00 171.85   37
 21  ω     69.00 105.00   1.00    1.25    --   36.47 178.00   0.00   36
 22  ω     64.00 109.00   1.00    1.25    --   36.47 178.00 120.00   45
 23  ω    -29.00  56.00   1.00    1.25    --   36.47 -77.00  60.00   85
 24  ω     79.00 109.00   1.00    4.50    --  108.00  77.00 -30.00   30
 25  ω     82.00 108.00   1.00    4.50    --  108.00  30.00   0.00   26
 26  ω    126.00 175.00   1.00    4.50    --  108.00  77.00 -90.00   49
 27  ω     84.00 111.00   1.00    4.50    --  108.00  30.00 -30.00   27
 28  ω     38.00  72.00   1.00    4.50    --  108.00 -94.00 -90.00   34
 29  ω     82.00 109.00   1.00    4.50    --  108.00 -94.00 -90.00   27
 30  ω     82.00 107.00   1.00    4.50    --  108.00  30.00 -60.00   25
 31  ω     88.00 114.00   1.00    4.50    --  108.00  45.00 -60.00   26
 32  ω     80.00 116.00   1.00    4.50    --  108.00  77.00 -90.00   36
 33  ω     64.00  89.00   1.00    4.50    --  108.00  15.00 -30.00   25
 34  ω     88.00 114.00   1.00    4.50    --  108.00  61.00 -90.00   26
 35  ω     47.00 101.00   1.00    4.50    --  108.00 -45.00-120.00   54
 36  ω    100.00 152.00   1.00    4.50    --  108.00 111.00 150.00   52
 37  ω     88.00 114.00   1.00    4.50    --  108.00  45.00   0.00   26
 38  ω    122.00 176.00   1.00    4.50    --  108.00  77.00   0.00   54
 39  ω     79.00 105.00   1.00    4.50    --  108.00  77.00   0.00   26
 40  ω     79.00 105.00   1.00    4.50    --  108.00  77.00  30.00   26
 41  ω     88.00 114.00   1.00    4.50    --  108.00  61.00 -30.00   26
 42  ω    101.00 170.00   1.00    4.50    --  108.00 111.00 120.00   69
 43  ω    109.00 176.00   1.00    4.50    --  108.00  77.00 -60.00   67
 44  ω    125.00 175.00   1.00    4.50    --  108.00 111.00  60.00   50
 45  ω     88.00 114.00   1.00    4.50    --  108.00  61.00 -60.00   26
 46  ω    137.00 167.00   1.00    4.50    --  108.00  61.00  30.00   30
 47  ω     86.00 112.00   1.00    4.50    --  108.00  30.00  60.00   26
 48  ω     88.00 114.00   1.00    4.50    --  108.00  61.00  30.00   26
 49  ω     83.00 110.00   1.00    4.50    --  108.00  30.00  30.00   27
 50  ω    115.00 171.00   1.00    4.50    --  108.00  77.00 -30.00   56
 51  ω     96.00 177.00   1.00    4.50    --  108.00  45.00  60.00   81
 52  ω     88.00 118.00   1.00    4.50    --  108.00  45.00  30.00   30
 53  ω     79.00 104.00   1.00    4.50    --  108.00  77.00 -60.00   25
 54  ω     92.00 118.00   1.00    4.50    --  108.00  45.00 -30.00   26
 55  ω     88.00 114.00   1.00    4.50    --  108.00  61.00   0.00   26
 56  ω     90.00 175.00   1.00    4.50    --  108.00  30.00 120.00   85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0987009000
_diffrn_orient_matrix_UB_12      0.0287583000
_diffrn_orient_matrix_UB_13      -0.0256744000
_diffrn_orient_matrix_UB_21      -0.0715805000
_diffrn_orient_matrix_UB_22      -0.0078537000
_diffrn_orient_matrix_UB_23      -0.1289502000
_diffrn_orient_matrix_UB_31      -0.0576819000
_diffrn_orient_matrix_UB_32      0.0589374000
_diffrn_orient_matrix_UB_33      -0.0046573000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            32816
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.950
_diffrn_reflns_theta_min         3.775
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.823
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79482
_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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.865
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details
;
 Flack x determined using 4723 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.034(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     831
_refine_ls_number_reflns         12231
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0452
_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)+(0.0677P)²+1.3398P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1183
_reflns_Friedel_coverage         0.833
_reflns_Friedel_fraction_full    0.895
_reflns_Friedel_fraction_max     0.871
_reflns_number_gt                11441
_reflns_number_total             12231
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01078j2.cif
_cod_data_source_block           202104105
_cod_original_cell_volume        3391.70(9)
_cod_database_code               7710180
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C30H3O5N2Cl1Pd1
_chemical_oxdiff_usercomment     r
_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   0.653
_shelx_estimated_absorpt_t_min   0.518
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C21(H21), C22(H22), C21'(H21'), C22'(H22')
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C13'(H13C,H13D)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C16(H16), C17(H17), C18(H18), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36),
 C37(H37), C39(H39), C40(H40), C2'(H2'), C3'(H3'), C4'(H4'), C5'(H5'), C6'(H6'),
  C8'(H8'), C9'(H9'), C10'(H10'), C11'(H11'), C12'(H12'), C16'(H16'),
 C17'(H17'), C18'(H18'), C24'(H24'), C25'(H25'), C26'(H26'), C27'(H27'),
 C28'(H28'), C30'(H30'), C31'(H31'), C32'(H32'), C33'(H33'), C34'(H34'),
 C36'(H36'), C37'(H37'), C39'(H39'), C40'(H40')
2.d Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C41'(H41D,H41E,H41F)
;
_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 1.425
_oxdiff_exptl_absorpt_empirical_full_min 0.822
loop_
_space_group_symop_operation_xyz
'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_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 0.5805(7) 0.6046(4) 0.8980(8) 0.0473(18) Uani 1 1 d . . . . .
C2 C 0.6015(9) 0.5806(4) 1.0040(8) 0.056(2) Uani 1 1 d . . . . .
H2 H 0.5483 0.5549 1.0128 0.068 Uiso 1 1 calc R . . . .
C3 C 0.7025(11) 0.5953(5) 1.0965(10) 0.071(3) Uani 1 1 d . . . . .
H3 H 0.7167 0.5799 1.1682 0.085 Uiso 1 1 calc R . . . .
C4 C 0.7820(10) 0.6326(5) 1.0826(12) 0.075(3) Uani 1 1 d . . . . .
H4 H 0.8506 0.6417 1.1444 0.090 Uiso 1 1 calc R . . . .
C5 C 0.7603(10) 0.6561(5) 0.9788(12) 0.076(3) Uani 1 1 d . . . . .
H5 H 0.8132 0.6821 0.9705 0.091 Uiso 1 1 calc R . . . .
C6 C 0.6615(9) 0.6420(5) 0.8864(10) 0.062(2) Uani 1 1 d . . . . .
H6 H 0.6487 0.6576 0.8153 0.075 Uiso 1 1 calc R . . . .
C7 C 0.5206(7) 0.5326(4) 0.7022(7) 0.0447(16) Uani 1 1 d . . . . .
C8 C 0.5416(13) 0.4769(5) 0.7407(11) 0.078(4) Uani 1 1 d . . . . .
H8 H 0.5228 0.4652 0.8013 0.094 Uiso 1 1 calc R . . . .
C9 C 0.5904(12) 0.4384(5) 0.6900(12) 0.080(4) Uani 1 1 d . . . . .
H9 H 0.6054 0.4010 0.7175 0.096 Uiso 1 1 calc R . . . .
C10 C 0.6167(9) 0.4543(4) 0.6008(9) 0.059(2) Uani 1 1 d . . . . .
H10 H 0.6480 0.4276 0.5661 0.071 Uiso 1 1 calc R . . . .
C11 C 0.5976(11) 0.5090(5) 0.5615(11) 0.071(3) Uani 1 1 d . . . . .
H11 H 0.6160 0.5200 0.5003 0.086 Uiso 1 1 calc R . . . .
C12 C 0.5498(10) 0.5490(4) 0.6138(10) 0.064(3) Uani 1 1 d . . . . .
H12 H 0.5381 0.5867 0.5881 0.077 Uiso 1 1 calc R . . . .
C13 C 0.3957(8) 0.6423(4) 0.6777(8) 0.049(2) Uani 1 1 d . . . . .
H13A H 0.3919 0.6759 0.7210 0.059 Uiso 1 1 calc R . . . .
H13B H 0.4445 0.6509 0.6361 0.059 Uiso 1 1 calc R . . . .
C14 C 0.2217(7) 0.5790(4) 0.6315(7) 0.0417(16) Uani 1 1 d . . . . .
C15 C 0.2751(8) 0.6243(3) 0.5973(7) 0.0453(17) Uani 1 1 d . . . . .
C16 C 0.2143(9) 0.6511(4) 0.4936(9) 0.057(2) Uani 1 1 d . . . . .
H16 H 0.2481 0.6815 0.4704 0.068 Uiso 1 1 calc R . . . .
C17 C 0.1029(10) 0.6324(4) 0.4247(9) 0.061(2) Uani 1 1 d . . . . .
H17 H 0.0629 0.6506 0.3552 0.073 Uiso 1 1 calc R . . . .
C18 C 0.0499(9) 0.5877(4) 0.4563(9) 0.055(2) Uani 1 1 d . . . . .
H18 H -0.0248 0.5755 0.4091 0.066 Uiso 1 1 calc R . . . .
C19 C 0.1116(7) 0.5611(4) 0.5617(7) 0.0458(18) Uani 1 1 d . . . . .
C20 C 0.0699(7) 0.5125(4) 0.6111(7) 0.0418(16) Uani 1 1 d . . . . .
C21 C -0.0087(6) 0.4276(4) 0.6412(7) 0.0417(16) Uani 1 1 d . . . . .
H21 H -0.0839 0.4191 0.6461 0.050 Uiso 1 1 calc R . . . .
C22 C 0.0787(7) 0.4534(4) 0.7561(7) 0.0430(17) Uani 1 1 d . . . . .
H22 H 0.1395 0.4251 0.7960 0.052 Uiso 1 1 calc R . . . .
C23 C 0.0218(7) 0.4744(4) 0.8353(7) 0.0451(17) Uani 1 1 d . . . . .
C24 C -0.0796(9) 0.5064(5) 0.7957(9) 0.064(3) Uani 1 1 d . . . . .
H24 H -0.1144 0.5157 0.7185 0.077 Uiso 1 1 calc R . . . .
C25 C -0.1306(11) 0.5248(6) 0.8685(12) 0.078(3) Uani 1 1 d . . . . .
H25 H -0.1999 0.5457 0.8402 0.093 Uiso 1 1 calc R . . . .
C26 C -0.0784(11) 0.5121(6) 0.9835(11) 0.076(3) Uani 1 1 d . . . . .
H26 H -0.1134 0.5239 1.0324 0.091 Uiso 1 1 calc R . . . .
C27 C 0.0244(11) 0.4823(6) 1.0257(9) 0.074(3) Uani 1 1 d . . . . .
H27 H 0.0608 0.4747 1.1035 0.089 Uiso 1 1 calc R . . . .
C28 C 0.0745(9) 0.4632(5) 0.9513(8) 0.057(2) Uani 1 1 d . . . . .
H28 H 0.1442 0.4426 0.9799 0.068 Uiso 1 1 calc R . . . .
C29 C 0.0381(7) 0.3748(4) 0.6039(7) 0.0441(17) Uani 1 1 d . . . . .
C30 C 0.1463(9) 0.3752(4) 0.5946(9) 0.056(2) Uani 1 1 d . . . . .
H30 H 0.1925 0.4080 0.6148 0.068 Uiso 1 1 calc R . . . .
C31 C 0.1854(10) 0.3280(5) 0.5562(10) 0.069(3) Uani 1 1 d . . . . .
H31 H 0.2563 0.3297 0.5476 0.082 Uiso 1 1 calc R . . . .
C32 C 0.1219(12) 0.2782(6) 0.5304(10) 0.078(3) Uani 1 1 d . . . . .
H32 H 0.1500 0.2461 0.5058 0.094 Uiso 1 1 calc R . . . .
C33 C 0.0172(12) 0.2763(5) 0.5410(12) 0.085(4) Uani 1 1 d . . . . .
H33 H -0.0263 0.2426 0.5232 0.102 Uiso 1 1 calc R . . . .
C34 C -0.0266(9) 0.3244(4) 0.5787(9) 0.061(2) Uani 1 1 d . . . . .
H34 H -0.0979 0.3224 0.5865 0.073 Uiso 1 1 calc R . . . .
C35 C -0.0923(7) 0.4684(4) 0.4414(7) 0.0450(18) Uani 1 1 d . . . . .
C36 C -0.0443(8) 0.4580(4) 0.3635(8) 0.052(2) Uani 1 1 d . . . . .
H36 H 0.0366 0.4579 0.3862 0.063 Uiso 1 1 calc R . . . .
C37 C -0.1161(9) 0.4475(5) 0.2511(9) 0.060(2) Uani 1 1 d . . . . .
H37 H -0.0829 0.4420 0.1978 0.072 Uiso 1 1 calc R . . . .
C38 C -0.2363(10) 0.4450(5) 0.2162(8) 0.065(3) Uani 1 1 d . . . . .
C39 C -0.2827(8) 0.4563(5) 0.2950(10) 0.066(3) Uani 1 1 d . . . . .
H39 H -0.3636 0.4565 0.2724 0.079 Uiso 1 1 calc R . . . .
C40 C -0.2123(8) 0.4676(4) 0.4074(9) 0.057(2) Uani 1 1 d . . . . .
H40 H -0.2455 0.4745 0.4601 0.068 Uiso 1 1 calc R . . . .
C41 C -0.3133(12) 0.4289(7) 0.0938(10) 0.088(4) Uani 1 1 d . . . . .
H41A H -0.2950 0.4531 0.0422 0.131 Uiso 1 1 calc GR . . . .
H41B H -0.3941 0.4337 0.0817 0.131 Uiso 1 1 calc GR . . . .
H41C H -0.2993 0.3896 0.0805 0.131 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.37384(19) 0.47612(10) 0.94190(18) 0.0518(5) Uani 1 1 d . . . . .
N1 N 0.1310(5) 0.5021(3) 0.7191(6) 0.0410(14) Uani 1 1 d . . . . .
N2 N -0.0216(6) 0.4761(3) 0.5611(6) 0.0432(14) Uani 1 1 d . . . . .
P1 P 0.45402(18) 0.58036(9) 0.77287(18) 0.0419(4) Uani 1 1 d . . . . .
Pd1 Pd 0.29737(5) 0.53671(2) 0.77753(4) 0.03787(13) Uani 1 1 d . . . . .
C1' C 0.6487(8) 0.1696(4) 0.8053(7) 0.0473(19) Uani 1 1 d . . . . .
C2' C 0.7564(10) 0.1757(6) 0.8024(10) 0.073(3) Uani 1 1 d . . . . .
H2' H 0.7643 0.1949 0.7417 0.087 Uiso 1 1 calc R . . . .
C3' C 0.8547(12) 0.1534(7) 0.8897(12) 0.093(4) Uani 1 1 d . . . . .
H3' H 0.9279 0.1571 0.8866 0.111 Uiso 1 1 calc R . . . .
C4' C 0.8440(12) 0.1260(6) 0.9809(11) 0.082(4) Uani 1 1 d . . . . .
H4' H 0.9099 0.1113 1.0396 0.098 Uiso 1 1 calc R . . . .
C5' C 0.7376(13) 0.1206(6) 0.9845(9) 0.078(3) Uani 1 1 d . . . . .
H5' H 0.7303 0.1023 1.0462 0.094 Uiso 1 1 calc R . . . .
C6' C 0.6387(10) 0.1422(5) 0.8972(9) 0.065(3) Uani 1 1 d . . . . .
H6' H 0.5656 0.1381 0.9005 0.078 Uiso 1 1 calc R . . . .
C7' C 0.4494(7) 0.2441(4) 0.7585(6) 0.0400(15) Uani 1 1 d . . . . .
C8' C 0.4990(9) 0.2976(4) 0.7918(8) 0.054(2) Uani 1 1 d . . . . .
H8' H 0.5657 0.3076 0.7797 0.065 Uiso 1 1 calc R . . . .
C9' C 0.4503(9) 0.3365(4) 0.8432(8) 0.058(2) Uani 1 1 d . . . . .
H9' H 0.4845 0.3723 0.8654 0.070 Uiso 1 1 calc R . . . .
C10' C 0.3507(10) 0.3220(4) 0.8615(8) 0.058(2) Uani 1 1 d . . . . .
H10' H 0.3170 0.3481 0.8947 0.069 Uiso 1 1 calc R . . . .
C11' C 0.3031(10) 0.2692(5) 0.8303(9) 0.065(3) Uani 1 1 d . . . . .
H11' H 0.2364 0.2592 0.8424 0.078 Uiso 1 1 calc R . . . .
C12' C 0.3529(9) 0.2296(4) 0.7801(9) 0.059(2) Uani 1 1 d . . . . .
H12' H 0.3205 0.1933 0.7612 0.071 Uiso 1 1 calc R . . . .
C13' C 0.4195(8) 0.1363(4) 0.6313(7) 0.048(2) Uani 1 1 d . . . . .
H13C H 0.4624 0.1029 0.6237 0.058 Uiso 1 1 calc R . . . .
H13D H 0.3793 0.1268 0.6807 0.058 Uiso 1 1 calc R . . . .
C14' C 0.3689(7) 0.2009(3) 0.4629(7) 0.0395(16) Uani 1 1 d . . . . .
C15' C 0.3328(8) 0.1561(3) 0.5151(7) 0.0449(17) Uani 1 1 d . . . . .
C16' C 0.2221(9) 0.1315(4) 0.4578(9) 0.056(2) Uani 1 1 d . . . . .
H16' H 0.1972 0.1019 0.4919 0.067 Uiso 1 1 calc R . . . .
C17' C 0.1509(8) 0.1509(4) 0.3519(9) 0.058(2) Uani 1 1 d . . . . .
H17' H 0.0777 0.1342 0.3144 0.069 Uiso 1 1 calc R . . . .
C18' C 0.1861(8) 0.1954(4) 0.2988(8) 0.053(2) Uani 1 1 d . . . . .
H18' H 0.1375 0.2077 0.2260 0.064 Uiso 1 1 calc R . . . .
C19' C 0.2947(7) 0.2213(3) 0.3561(7) 0.0427(17) Uani 1 1 d . . . . .
C20' C 0.3473(7) 0.2689(4) 0.3153(6) 0.0411(16) Uani 1 1 d . . . . .
C21' C 0.3817(7) 0.3523(4) 0.2372(7) 0.0448(17) Uani 1 1 d . . . . .
H21' H 0.3840 0.3589 0.1621 0.054 Uiso 1 1 calc R . . . .
C22' C 0.4990(7) 0.3241(4) 0.3184(6) 0.0416(16) Uani 1 1 d . . . . .
H22' H 0.5450 0.3520 0.3763 0.050 Uiso 1 1 calc R . . . .
C23' C 0.5730(7) 0.2999(3) 0.2596(6) 0.0409(16) Uani 1 1 d . . . . .
C24' C 0.5253(8) 0.2751(4) 0.1530(7) 0.053(2) Uani 1 1 d . . . . .
H24' H 0.4443 0.2746 0.1141 0.064 Uiso 1 1 calc R . . . .
C25' C 0.5947(9) 0.2511(5) 0.1025(8) 0.061(2) Uani 1 1 d . . . . .
H25' H 0.5601 0.2352 0.0300 0.073 Uiso 1 1 calc R . . . .
C26' C 0.7131(10) 0.2506(5) 0.1581(9) 0.068(3) Uani 1 1 d . . . . .
H26' H 0.7593 0.2336 0.1243 0.082 Uiso 1 1 calc R . . . .
C27' C 0.7642(10) 0.2752(6) 0.2636(11) 0.077(3) Uani 1 1 d . . . . .
H27' H 0.8452 0.2756 0.3014 0.093 Uiso 1 1 calc R . . . .
C28' C 0.6932(8) 0.2997(5) 0.3147(8) 0.061(2) Uani 1 1 d . . . . .
H28' H 0.7280 0.3162 0.3868 0.073 Uiso 1 1 calc R . . . .
C29' C 0.3506(7) 0.4076(4) 0.2810(7) 0.0454(18) Uani 1 1 d . . . . .
C30' C 0.3324(10) 0.4086(5) 0.3816(10) 0.064(3) Uani 1 1 d . . . . .
H30' H 0.3402 0.3750 0.4232 0.077 Uiso 1 1 calc R . . . .
C31' C 0.3025(11) 0.4591(6) 0.4212(12) 0.076(3) Uani 1 1 d . . . . .
H31' H 0.2897 0.4595 0.4885 0.091 Uiso 1 1 calc R . . . .
C32' C 0.2922(11) 0.5082(6) 0.3600(12) 0.082(4) Uani 1 1 d . . . . .
H32' H 0.2718 0.5421 0.3858 0.099 Uiso 1 1 calc R . . . .
C33' C 0.3112(13) 0.5084(5) 0.2626(12) 0.090(4) Uani 1 1 d . . . . .
H33' H 0.3044 0.5425 0.2227 0.108 Uiso 1 1 calc R . . . .
C34' C 0.3412(10) 0.4577(5) 0.2206(8) 0.063(2) Uani 1 1 d . . . . .
H34' H 0.3544 0.4579 0.1535 0.076 Uiso 1 1 calc R . . . .
C35' C 0.1769(7) 0.3107(4) 0.1543(7) 0.0446(18) Uani 1 1 d . . . . .
C36' C 0.0896(8) 0.3216(5) 0.1949(8) 0.056(2) Uani 1 1 d . . . . .
H36' H 0.1089 0.3256 0.2729 0.067 Uiso 1 1 calc R . . . .
C37' C -0.0249(9) 0.3264(5) 0.1193(9) 0.065(3) Uani 1 1 d . . . . .
H37' H -0.0827 0.3328 0.1474 0.078 Uiso 1 1 calc R . . . .
C38' C -0.0566(9) 0.3221(5) 0.0030(10) 0.069(3) Uani 1 1 d . . . . .
C39' C 0.0296(10) 0.3116(5) -0.0369(8) 0.068(3) Uani 1 1 d . . . . .
H39' H 0.0099 0.3084 -0.1150 0.082 Uiso 1 1 calc R . . . .
C40' C 0.1465(9) 0.3058(5) 0.0386(8) 0.058(2) Uani 1 1 d . . . . .
H40' H 0.2038 0.2986 0.0105 0.070 Uiso 1 1 calc R . . . .
C41' C -0.1831(11) 0.3296(9) -0.0781(13) 0.118(7) Uani 1 1 d . . . . .
H41D H -0.1919 0.3653 -0.1179 0.177 Uiso 1 1 calc GR . . . .
H41E H -0.2321 0.3295 -0.0356 0.177 Uiso 1 1 calc GR . . . .
H41F H -0.2054 0.2986 -0.1321 0.177 Uiso 1 1 calc GR . . . .
Cl1' Cl 0.69396(18) 0.29750(10) 0.60997(17) 0.0503(5) Uani 1 1 d . . . . .
N1' N 0.4589(6) 0.2776(3) 0.3735(5) 0.0396(14) Uani 1 1 d . . . . .
N2' N 0.2973(6) 0.3056(3) 0.2289(6) 0.0458(15) Uani 1 1 d . . . . .
P1' P 0.51901(18) 0.19744(9) 0.68923(16) 0.0397(4) Uani 1 1 d . . . . .
Pd1' Pd 0.52065(4) 0.24151(2) 0.53553(4) 0.03539(13) 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'
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 P1 119.4(7) . . ?
C6 C1 C2 119.4(9) . . ?
C6 C1 P1 120.9(8) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.3(10) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.1(11) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.1(11) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.7(11) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.4(11) . . ?
C5 C6 H6 119.8 . . ?
C8 C7 P1 117.4(7) . . ?
C12 C7 C8 118.9(8) . . ?
C12 C7 P1 123.7(7) . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.4(9) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.7(10) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.1(9) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.7(10) . . ?
C12 C11 H11 120.1 . . ?
C7 C12 C11 120.1(9) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
H13A C13 H13B 108.8 . . ?
C15 C13 H13A 110.7 . . ?
C15 C13 H13B 110.7 . . ?
C15 C13 P1 105.0(6) . . ?
P1 C13 H13A 110.7 . . ?
P1 C13 H13B 110.7 . . ?
C15 C14 Pd1 123.8(6) . . ?
C19 C14 C15 120.0(8) . . ?
C19 C14 Pd1 116.2(6) . . ?
C14 C15 C13 117.6(8) . . ?
C16 C15 C13 123.2(8) . . ?
C16 C15 C14 119.1(8) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(9) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.1 . . ?
C18 C17 C16 121.8(9) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 H18 120.9 . . ?
C17 C18 C19 118.1(9) . . ?
C19 C18 H18 120.9 . . ?
C14 C19 C18 121.2(8) . . ?
C14 C19 C20 112.5(7) . . ?
C18 C19 C20 126.3(8) . . ?
N1 C20 C19 115.6(7) . . ?
N1 C20 N2 114.2(7) . . ?
N2 C20 C19 130.2(7) . . ?
C22 C21 H21 110.4 . . ?
C29 C21 H21 110.4 . . ?
C29 C21 C22 113.3(7) . . ?
N2 C21 H21 110.4 . . ?
N2 C21 C22 101.4(6) . . ?
N2 C21 C29 110.7(7) . . ?
C21 C22 H22 109.7 . . ?
C23 C22 C21 114.4(7) . . ?
C23 C22 H22 109.7 . . ?
N1 C22 C21 103.2(6) . . ?
N1 C22 H22 109.7 . . ?
N1 C22 C23 109.9(7) . . ?
C24 C23 C22 121.9(8) . . ?
C24 C23 C28 118.3(8) . . ?
C28 C23 C22 119.8(8) . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.1(10) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.8(11) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.3(10) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.5(10) . . ?
C28 C27 H27 120.2 . . ?
C23 C28 C27 120.9(10) . . ?
C23 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C30 C29 C21 121.5(8) . . ?
C34 C29 C21 120.1(8) . . ?
C34 C29 C30 118.4(9) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.9(10) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 121.1(11) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 120.4 . . ?
C33 C32 C31 119.2(11) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 H33 119.4 . . ?
C32 C33 C34 121.2(11) . . ?
C34 C33 H33 119.4 . . ?
C29 C34 C33 119.1(10) . . ?
C29 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C36 C35 C40 119.7(8) . . ?
C36 C35 N2 122.1(8) . . ?
C40 C35 N2 117.9(8) . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.8(8) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 119.4 . . ?
C36 C37 C38 121.2(9) . . ?
C38 C37 H37 119.4 . . ?
C37 C38 C41 120.4(11) . . ?
C39 C38 C37 118.0(9) . . ?
C39 C38 C41 121.6(11) . . ?
C38 C39 H39 119.3 . . ?
C38 C39 C40 121.4(9) . . ?
C40 C39 H39 119.3 . . ?
C35 C40 H40 120.1 . . ?
C39 C40 C35 119.7(10) . . ?
C39 C40 H40 120.1 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C20 N1 C22 109.4(7) . . ?
C20 N1 Pd1 113.1(5) . . ?
C22 N1 Pd1 133.6(5) . . ?
C20 N2 C21 108.0(6) . . ?
C20 N2 C35 128.5(7) . . ?
C35 N2 C21 119.1(7) . . ?
C1 P1 C13 108.1(4) . . ?
C1 P1 Pd1 125.5(3) . . ?
C7 P1 C1 102.6(4) . . ?
C7 P1 C13 107.0(4) . . ?
C7 P1 Pd1 107.8(3) . . ?
C13 P1 Pd1 104.8(3) . . ?
C14 Pd1 Cl1 173.0(3) . . ?
C14 Pd1 N1 79.5(3) . . ?
C14 Pd1 P1 81.1(3) . . ?
N1 Pd1 Cl1 94.7(2) . . ?
N1 Pd1 P1 159.06(19) . . ?
P1 Pd1 Cl1 104.10(8) . . ?
C2' C1' C6' 119.3(9) . . ?
C2' C1' P1' 120.3(7) . . ?
C6' C1' P1' 120.4(8) . . ?
C1' C2' H2' 119.9 . . ?
C1' C2' C3' 120.1(11) . . ?
C3' C2' H2' 119.9 . . ?
C2' C3' H3' 119.9 . . ?
C4' C3' C2' 120.3(13) . . ?
C4' C3' H3' 119.9 . . ?
C3' C4' H4' 120.2 . . ?
C5' C4' C3' 119.5(11) . . ?
C5' C4' H4' 120.2 . . ?
C4' C5' H5' 119.6 . . ?
C4' C5' C6' 120.7(11) . . ?
C6' C5' H5' 119.6 . . ?
C1' C6' C5' 120.0(11) . . ?
C1' C6' H6' 120.0 . . ?
C5' C6' H6' 120.0 . . ?
C8' C7' P1' 116.7(6) . . ?
C12' C7' C8' 118.6(8) . . ?
C12' C7' P1' 124.7(7) . . ?
C7' C8' H8' 119.6 . . ?
C7' C8' C9' 120.7(9) . . ?
C9' C8' H8' 119.6 . . ?
C8' C9' H9' 120.0 . . ?
C10' C9' C8' 120.1(9) . . ?
C10' C9' H9' 120.0 . . ?
C9' C10' H10' 120.4 . . ?
C11' C10' C9' 119.2(9) . . ?
C11' C10' H10' 120.4 . . ?
C10' C11' H11' 119.6 . . ?
C10' C11' C12' 120.8(9) . . ?
C12' C11' H11' 119.6 . . ?
C7' C12' C11' 120.6(9) . . ?
C7' C12' H12' 119.7 . . ?
C11' C12' H12' 119.7 . . ?
H13C C13' H13D 108.8 . . ?
C15' C13' H13C 110.7 . . ?
C15' C13' H13D 110.7 . . ?
C15' C13' P1' 105.2(6) . . ?
P1' C13' H13C 110.7 . . ?
P1' C13' H13D 110.7 . . ?
C15' C14' Pd1' 123.8(6) . . ?
C19' C14' C15' 120.3(7) . . ?
C19' C14' Pd1' 115.8(6) . . ?
C14' C15' C13' 116.9(8) . . ?
C16' C15' C13' 123.8(8) . . ?
C16' C15' C14' 119.3(8) . . ?
C15' C16' H16' 120.0 . . ?
C17' C16' C15' 119.9(9) . . ?
C17' C16' H16' 120.0 . . ?
C16' C17' H17' 119.4 . . ?
C16' C17' C18' 121.2(9) . . ?
C18' C17' H17' 119.4 . . ?
C17' C18' H18' 120.3 . . ?
C19' C18' C17' 119.3(9) . . ?
C19' C18' H18' 120.3 . . ?
C14' C19' C18' 119.8(8) . . ?
C14' C19' C20' 112.6(7) . . ?
C18' C19' C20' 127.6(8) . . ?
N1' C20' C19' 115.6(7) . . ?
N1' C20' N2' 114.5(8) . . ?
N2' C20' C19' 129.8(7) . . ?
C22' C21' H21' 109.6 . . ?
C29' C21' H21' 109.6 . . ?
C29' C21' C22' 114.9(7) . . ?
N2' C21' H21' 109.6 . . ?
N2' C21' C22' 100.7(6) . . ?
N2' C21' C29' 112.1(7) . . ?
C21' C22' H22' 109.5 . . ?
C23' C22' C21' 114.9(6) . . ?
C23' C22' H22' 109.5 . . ?
N1' C22' C21' 102.9(6) . . ?
N1' C22' H22' 109.5 . . ?
N1' C22' C23' 110.2(7) . . ?
C24' C23' C22' 122.5(7) . . ?
C24' C23' C28' 117.5(8) . . ?
C28' C23' C22' 119.9(8) . . ?
C23' C24' H24' 119.2 . . ?
C23' C24' C25' 121.6(9) . . ?
C25' C24' H24' 119.2 . . ?
C24' C25' H25' 119.7 . . ?
C26' C25' C24' 120.5(10) . . ?
C26' C25' H25' 119.7 . . ?
C25' C26' H26' 120.1 . . ?
C25' C26' C27' 119.8(10) . . ?
C27' C26' H26' 120.1 . . ?
C26' C27' H27' 120.2 . . ?
C26' C27' C28' 119.5(10) . . ?
C28' C27' H27' 120.2 . . ?
C23' C28' C27' 121.1(10) . . ?
C23' C28' H28' 119.5 . . ?
C27' C28' H28' 119.5 . . ?
C30' C29' C21' 120.9(8) . . ?
C34' C29' C21' 119.6(8) . . ?
C34' C29' C30' 119.5(9) . . ?
C29' C30' H30' 119.5 . . ?
C29' C30' C31' 120.9(10) . . ?
C31' C30' H30' 119.5 . . ?
C30' C31' H31' 120.5 . . ?
C32' C31' C30' 118.9(12) . . ?
C32' C31' H31' 120.5 . . ?
C31' C32' H32' 119.4 . . ?
C33' C32' C31' 121.2(11) . . ?
C33' C32' H32' 119.4 . . ?
C32' C33' H33' 119.5 . . ?
C32' C33' C34' 120.9(12) . . ?
C34' C33' H33' 119.5 . . ?
C29' C34' C33' 118.5(11) . . ?
C29' C34' H34' 120.7 . . ?
C33' C34' H34' 120.7 . . ?
C36' C35' N2' 122.1(8) . . ?
C40' C35' C36' 119.1(8) . . ?
C40' C35' N2' 118.8(8) . . ?
C35' C36' H36' 120.1 . . ?
C37' C36' C35' 119.8(9) . . ?
C37' C36' H36' 120.1 . . ?
C36' C37' H37' 119.1 . . ?
C36' C37' C38' 121.8(10) . . ?
C38' C37' H37' 119.1 . . ?
C37' C38' C41' 120.4(12) . . ?
C39' C38' C37' 118.3(9) . . ?
C39' C38' C41' 121.2(11) . . ?
C38' C39' H39' 119.6 . . ?
C38' C39' C40' 120.8(9) . . ?
C40' C39' H39' 119.6 . . ?
C35' C40' C39' 120.2(9) . . ?
C35' C40' H40' 119.9 . . ?
C39' C40' H40' 119.9 . . ?
C38' C41' H41D 109.5 . . ?
C38' C41' H41E 109.5 . . ?
C38' C41' H41F 109.5 . . ?
H41D C41' H41E 109.5 . . ?
H41D C41' H41F 109.5 . . ?
H41E C41' H41F 109.5 . . ?
C20' N1' C22' 108.9(6) . . ?
C20' N1' Pd1' 113.4(5) . . ?
C22' N1' Pd1' 134.9(5) . . ?
C20' N2' C21' 108.9(6) . . ?
C20' N2' C35' 128.9(7) . . ?
C35' N2' C21' 120.7(7) . . ?
C1' P1' C13' 106.8(4) . . ?
C1' P1' Pd1' 124.7(3) . . ?
C7' P1' C1' 104.8(4) . . ?
C7' P1' C13' 106.6(4) . . ?
C7' P1' Pd1' 108.7(3) . . ?
C13' P1' Pd1' 104.0(3) . . ?
C14' Pd1' Cl1' 174.4(3) . . ?
C14' Pd1' N1' 79.5(3) . . ?
C14' Pd1' P1' 81.6(2) . . ?
N1' Pd1' Cl1' 95.56(19) . . ?
N1' Pd1' P1' 159.56(19) . . ?
P1' Pd1' Cl1' 102.92(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
C1 C2 1.389(14) . ?
C1 C6 1.383(13) . ?
C1 P1 1.833(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.385(15) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(18) . ?
C4 H4 0.9300 . ?
C4 C5 1.356(19) . ?
C5 H5 0.9300 . ?
C5 C6 1.365(16) . ?
C6 H6 0.9300 . ?
C7 C8 1.377(14) . ?
C7 C12 1.366(13) . ?
C7 P1 1.822(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.378(15) . ?
C9 H9 0.9300 . ?
C9 C10 1.351(16) . ?
C10 H10 0.9300 . ?
C10 C11 1.359(15) . ?
C11 H11 0.9300 . ?
C11 C12 1.404(14) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C15 1.504(12) . ?
C13 P1 1.841(9) . ?
C14 C15 1.406(11) . ?
C14 C19 1.370(12) . ?
C14 Pd1 1.985(8) . ?
C15 C16 1.386(13) . ?
C16 H16 0.9300 . ?
C16 C17 1.386(15) . ?
C17 H17 0.9300 . ?
C17 C18 1.374(14) . ?
C18 H18 0.9300 . ?
C18 C19 1.402(13) . ?
C19 C20 1.485(12) . ?
C20 N1 1.307(10) . ?
C20 N2 1.360(11) . ?
C21 H21 0.9800 . ?
C21 C22 1.560(10) . ?
C21 C29 1.516(12) . ?
C21 N2 1.489(10) . ?
C22 H22 0.9800 . ?
C22 C23 1.521(11) . ?
C22 N1 1.475(10) . ?
C23 C24 1.378(13) . ?
C23 C28 1.385(12) . ?
C24 H24 0.9300 . ?
C24 C25 1.380(15) . ?
C25 H25 0.9300 . ?
C25 C26 1.381(18) . ?
C26 H26 0.9300 . ?
C26 C27 1.365(18) . ?
C27 H27 0.9300 . ?
C27 C28 1.394(15) . ?
C28 H28 0.9300 . ?
C29 C30 1.394(13) . ?
C29 C34 1.388(13) . ?
C30 H30 0.9300 . ?
C30 C31 1.370(15) . ?
C31 H31 0.9300 . ?
C31 C32 1.369(18) . ?
C32 H32 0.9300 . ?
C32 C33 1.359(19) . ?
C33 H33 0.9300 . ?
C33 C34 1.411(17) . ?
C34 H34 0.9300 . ?
C35 C36 1.364(13) . ?
C35 C40 1.379(12) . ?
C35 N2 1.441(10) . ?
C36 H36 0.9300 . ?
C36 C37 1.379(14) . ?
C37 H37 0.9300 . ?
C37 C38 1.382(15) . ?
C38 C39 1.365(17) . ?
C38 C41 1.521(14) . ?
C39 H39 0.9300 . ?
C39 C40 1.378(15) . ?
C40 H40 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
Cl1 Pd1 2.391(2) . ?
N1 Pd1 2.065(6) . ?
P1 Pd1 2.217(2) . ?
C1' C2' 1.361(15) . ?
C1' C6' 1.381(13) . ?
C1' P1' 1.825(8) . ?
C2' H2' 0.9300 . ?
C2' C3' 1.390(15) . ?
C3' H3' 0.9300 . ?
C3' C4' 1.376(19) . ?
C4' H4' 0.9300 . ?
C4' C5' 1.35(2) . ?
C5' H5' 0.9300 . ?
C5' C6' 1.388(16) . ?
C6' H6' 0.9300 . ?
C7' C8' 1.383(13) . ?
C7' C12' 1.372(12) . ?
C7' P1' 1.818(8) . ?
C8' H8' 0.9300 . ?
C8' C9' 1.389(13) . ?
C9' H9' 0.9300 . ?
C9' C10' 1.386(15) . ?
C10' H10' 0.9300 . ?
C10' C11' 1.356(15) . ?
C11' H11' 0.9300 . ?
C11' C12' 1.397(14) . ?
C12' H12' 0.9300 . ?
C13' H13C 0.9700 . ?
C13' H13D 0.9700 . ?
C13' C15' 1.520(12) . ?
C13' P1' 1.840(9) . ?
C14' C15' 1.402(11) . ?
C14' C19' 1.393(11) . ?
C14' Pd1' 1.984(7) . ?
C15' C16' 1.402(13) . ?
C16' H16' 0.9300 . ?
C16' C17' 1.368(15) . ?
C17' H17' 0.9300 . ?
C17' C18' 1.400(14) . ?
C18' H18' 0.9300 . ?
C18' C19' 1.394(12) . ?
C19' C20' 1.483(12) . ?
C20' N1' 1.305(10) . ?
C20' N2' 1.338(10) . ?
C21' H21' 0.9800 . ?
C21' C22' 1.563(11) . ?
C21' C29' 1.513(12) . ?
C21' N2' 1.488(11) . ?
C22' H22' 0.9800 . ?
C22' C23' 1.505(12) . ?
C22' N1' 1.480(10) . ?
C23' C24' 1.377(12) . ?
C23' C28' 1.378(12) . ?
C24' H24' 0.9300 . ?
C24' C25' 1.379(14) . ?
C25' H25' 0.9300 . ?
C25' C26' 1.359(15) . ?
C26' H26' 0.9300 . ?
C26' C27' 1.367(16) . ?
C27' H27' 0.9300 . ?
C27' C28' 1.406(15) . ?
C28' H28' 0.9300 . ?
C29' C30' 1.386(14) . ?
C29' C34' 1.378(13) . ?
C30' H30' 0.9300 . ?
C30' C31' 1.389(16) . ?
C31' H31' 0.9300 . ?
C31' C32' 1.361(19) . ?
C32' H32' 0.9300 . ?
C32' C33' 1.35(2) . ?
C33' H33' 0.9300 . ?
C33' C34' 1.407(17) . ?
C34' H34' 0.9300 . ?
C35' C36' 1.395(13) . ?
C35' C40' 1.374(12) . ?
C35' N2' 1.428(11) . ?
C36' H36' 0.9300 . ?
C36' C37' 1.374(14) . ?
C37' H37' 0.9300 . ?
C37' C38' 1.378(16) . ?
C38' C39' 1.375(17) . ?
C38' C41' 1.513(14) . ?
C39' H39' 0.9300 . ?
C39' C40' 1.398(14) . ?
C40' H40' 0.9300 . ?
C41' H41D 0.9600 . ?
C41' H41E 0.9600 . ?
C41' H41F 0.9600 . ?
Cl1' Pd1' 2.374(2) . ?
N1' Pd1' 2.076(6) . ?
P1' Pd1' 2.2174(19) . ?
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 -1.1(17) . . . . ?
C2 C1 C6 C5 -1.2(16) . . . . ?
C2 C1 P1 C7 -102.1(8) . . . . ?
C2 C1 P1 C13 145.0(8) . . . . ?
C2 C1 P1 Pd1 20.8(9) . . . . ?
C2 C3 C4 C5 1.5(18) . . . . ?
C3 C4 C5 C6 -1.8(19) . . . . ?
C4 C5 C6 C1 1.7(18) . . . . ?
C6 C1 C2 C3 0.9(15) . . . . ?
C6 C1 P1 C7 71.3(9) . . . . ?
C6 C1 P1 C13 -41.5(9) . . . . ?
C6 C1 P1 Pd1 -165.8(7) . . . . ?
C7 C8 C9 C10 -1(2) . . . . ?
C8 C7 C12 C11 1.7(18) . . . . ?
C8 C7 P1 C1 83.6(9) . . . . ?
C8 C7 P1 C13 -162.7(9) . . . . ?
C8 C7 P1 Pd1 -50.5(9) . . . . ?
C8 C9 C10 C11 1(2) . . . . ?
C9 C10 C11 C12 0(2) . . . . ?
C10 C11 C12 C7 -1(2) . . . . ?
C12 C7 C8 C9 -1(2) . . . . ?
C12 C7 P1 C1 -96.7(9) . . . . ?
C12 C7 P1 C13 17.0(9) . . . . ?
C12 C7 P1 Pd1 129.2(8) . . . . ?
C13 C15 C16 C17 -179.3(9) . . . . ?
C14 C15 C16 C17 -0.9(14) . . . . ?
C14 C19 C20 N1 13.2(11) . . . . ?
C14 C19 C20 N2 -165.6(8) . . . . ?
C15 C13 P1 C1 -163.8(6) . . . . ?
C15 C13 P1 C7 86.4(6) . . . . ?
C15 C13 P1 Pd1 -27.9(6) . . . . ?
C15 C14 C19 C18 -0.7(13) . . . . ?
C15 C14 C19 C20 179.4(7) . . . . ?
C15 C16 C17 C18 0.2(16) . . . . ?
C16 C17 C18 C19 0.2(16) . . . . ?
C17 C18 C19 C14 0.0(14) . . . . ?
C17 C18 C19 C20 179.9(9) . . . . ?
C18 C19 C20 N1 -166.7(9) . . . . ?
C18 C19 C20 N2 14.5(15) . . . . ?
C19 C14 C15 C13 179.7(8) . . . . ?
C19 C14 C15 C16 1.2(12) . . . . ?
C19 C20 N1 C22 179.4(7) . . . . ?
C19 C20 N1 Pd1 -19.5(9) . . . . ?
C19 C20 N2 C21 167.4(8) . . . . ?
C19 C20 N2 C35 11.5(14) . . . . ?
C21 C22 C23 C24 -44.5(12) . . . . ?
C21 C22 C23 C28 137.7(9) . . . . ?
C21 C22 N1 C20 13.0(9) . . . . ?
C21 C22 N1 Pd1 -142.6(6) . . . . ?
C21 C29 C30 C31 -177.2(9) . . . . ?
C21 C29 C34 C33 178.2(10) . . . . ?
C22 C21 C29 C30 -53.2(11) . . . . ?
C22 C21 C29 C34 126.4(9) . . . . ?
C22 C21 N2 C20 18.1(8) . . . . ?
C22 C21 N2 C35 176.6(7) . . . . ?
C22 C23 C24 C25 179.5(10) . . . . ?
C22 C23 C28 C27 179.7(10) . . . . ?
C23 C22 N1 C20 -109.4(8) . . . . ?
C23 C22 N1 Pd1 95.0(8) . . . . ?
C23 C24 C25 C26 1(2) . . . . ?
C24 C23 C28 C27 1.8(16) . . . . ?
C24 C25 C26 C27 1(2) . . . . ?
C25 C26 C27 C28 -2(2) . . . . ?
C26 C27 C28 C23 0.5(18) . . . . ?
C28 C23 C24 C25 -2.6(17) . . . . ?
C29 C21 C22 C23 -140.1(7) . . . . ?
C29 C21 C22 N1 100.5(7) . . . . ?
C29 C21 N2 C20 -102.4(7) . . . . ?
C29 C21 N2 C35 56.1(9) . . . . ?
C29 C30 C31 C32 -2.7(17) . . . . ?
C30 C29 C34 C33 -2.1(15) . . . . ?
C30 C31 C32 C33 1.3(19) . . . . ?
C31 C32 C33 C34 0(2) . . . . ?
C32 C33 C34 C29 0.8(19) . . . . ?
C34 C29 C30 C31 3.1(15) . . . . ?
C35 C36 C37 C38 -2.8(17) . . . . ?
C36 C35 C40 C39 -0.3(15) . . . . ?
C36 C35 N2 C20 52.5(13) . . . . ?
C36 C35 N2 C21 -101.1(10) . . . . ?
C36 C37 C38 C39 3.5(17) . . . . ?
C36 C37 C38 C41 -175.2(11) . . . . ?
C37 C38 C39 C40 -2.7(18) . . . . ?
C38 C39 C40 C35 1.1(17) . . . . ?
C40 C35 C36 C37 1.1(15) . . . . ?
C40 C35 N2 C20 -132.4(9) . . . . ?
C40 C35 N2 C21 74.0(11) . . . . ?
C41 C38 C39 C40 176.0(11) . . . . ?
N1 C20 N2 C21 -11.4(9) . . . . ?
N1 C20 N2 C35 -167.3(8) . . . . ?
N1 C22 C23 C24 71.1(11) . . . . ?
N1 C22 C23 C28 -106.7(9) . . . . ?
N2 C20 N1 C22 -1.6(10) . . . . ?
N2 C20 N1 Pd1 159.5(5) . . . . ?
N2 C21 C22 C23 101.2(8) . . . . ?
N2 C21 C22 N1 -18.1(8) . . . . ?
N2 C21 C29 C30 59.9(10) . . . . ?
N2 C21 C29 C34 -120.5(9) . . . . ?
N2 C35 C36 C37 176.1(9) . . . . ?
N2 C35 C40 C39 -175.5(9) . . . . ?
P1 C1 C2 C3 174.5(8) . . . . ?
P1 C1 C6 C5 -174.7(9) . . . . ?
P1 C7 C8 C9 179.2(11) . . . . ?
P1 C7 C12 C11 -178.0(9) . . . . ?
P1 C13 C15 C14 20.3(9) . . . . ?
P1 C13 C15 C16 -161.2(7) . . . . ?
Pd1 C14 C15 C13 -1.2(11) . . . . ?
Pd1 C14 C15 C16 -179.8(7) . . . . ?
Pd1 C14 C19 C18 -179.9(7) . . . . ?
Pd1 C14 C19 C20 0.2(9) . . . . ?
C1' C2' C3' C4' -1(2) . . . . ?
C2' C1' C6' C5' -0.7(17) . . . . ?
C2' C1' P1' C7' -125.2(9) . . . . ?
C2' C1' P1' C13' 121.9(9) . . . . ?
C2' C1' P1' Pd1' 0.8(10) . . . . ?
C2' C3' C4' C5' 0(2) . . . . ?
C3' C4' C5' C6' 0(2) . . . . ?
C4' C5' C6' C1' 0(2) . . . . ?
C6' C1' C2' C3' 1.4(19) . . . . ?
C6' C1' P1' C7' 54.7(9) . . . . ?
C6' C1' P1' C13' -58.1(9) . . . . ?
C6' C1' P1' Pd1' -179.3(7) . . . . ?
C7' C8' C9' C10' -0.1(16) . . . . ?
C8' C7' C12' C11' 2.7(15) . . . . ?
C8' C7' P1' C1' 77.4(7) . . . . ?
C8' C7' P1' C13' -169.5(7) . . . . ?
C8' C7' P1' Pd1' -57.9(7) . . . . ?
C8' C9' C10' C11' 1.0(16) . . . . ?
C9' C10' C11' C12' -0.1(17) . . . . ?
C10' C11' C12' C7' -1.8(17) . . . . ?
C12' C7' C8' C9' -1.8(14) . . . . ?
C12' C7' P1' C1' -102.1(8) . . . . ?
C12' C7' P1' C13' 10.9(9) . . . . ?
C12' C7' P1' Pd1' 122.5(7) . . . . ?
C13' C15' C16' C17' -178.2(9) . . . . ?
C14' C15' C16' C17' 0.4(13) . . . . ?
C14' C19' C20' N1' 11.6(10) . . . . ?
C14' C19' C20' N2' -166.8(8) . . . . ?
C15' C13' P1' C1' -162.9(6) . . . . ?
C15' C13' P1' C7' 85.4(6) . . . . ?
C15' C13' P1' Pd1' -29.5(6) . . . . ?
C15' C14' C19' C18' -2.6(12) . . . . ?
C15' C14' C19' C20' 179.4(7) . . . . ?
C15' C16' C17' C18' -0.1(15) . . . . ?
C16' C17' C18' C19' -1.5(15) . . . . ?
C17' C18' C19' C14' 2.8(13) . . . . ?
C17' C18' C19' C20' -179.5(8) . . . . ?
C18' C19' C20' N1' -166.2(8) . . . . ?
C18' C19' C20' N2' 15.4(14) . . . . ?
C19' C14' C15' C13' 179.6(7) . . . . ?
C19' C14' C15' C16' 1.0(12) . . . . ?
C19' C20' N1' C22' 176.9(6) . . . . ?
C19' C20' N1' Pd1' -19.0(8) . . . . ?
C19' C20' N2' C21' 168.8(8) . . . . ?
C19' C20' N2' C35' 3.3(14) . . . . ?
C21' C22' C23' C24' -34.4(11) . . . . ?
C21' C22' C23' C28' 148.4(8) . . . . ?
C21' C22' N1' C20' 15.6(8) . . . . ?
C21' C22' N1' Pd1' -143.7(6) . . . . ?
C21' C29' C30' C31' -179.2(10) . . . . ?
C21' C29' C34' C33' 179.5(10) . . . . ?
C22' C21' C29' C30' -61.4(11) . . . . ?
C22' C21' C29' C34' 118.1(9) . . . . ?
C22' C21' N2' C20' 18.0(8) . . . . ?
C22' C21' N2' C35' -175.1(7) . . . . ?
C22' C23' C24' C25' -177.4(9) . . . . ?
C22' C23' C28' C27' 177.3(10) . . . . ?
C23' C22' N1' C20' -107.5(7) . . . . ?
C23' C22' N1' Pd1' 93.3(8) . . . . ?
C23' C24' C25' C26' 0.9(16) . . . . ?
C24' C23' C28' C27' 0.0(16) . . . . ?
C24' C25' C26' C27' -1.5(18) . . . . ?
C25' C26' C27' C28' 1.3(19) . . . . ?
C26' C27' C28' C23' -0.5(19) . . . . ?
C28' C23' C24' C25' -0.2(14) . . . . ?
C29' C21' C22' C23' -138.9(7) . . . . ?
C29' C21' C22' N1' 101.3(8) . . . . ?
C29' C21' N2' C20' -104.7(8) . . . . ?
C29' C21' N2' C35' 62.3(10) . . . . ?
C29' C30' C31' C32' -0.5(19) . . . . ?
C30' C29' C34' C33' -1.1(15) . . . . ?
C30' C31' C32' C33' 0(2) . . . . ?
C31' C32' C33' C34' 1(2) . . . . ?
C32' C33' C34' C29' 0.1(19) . . . . ?
C34' C29' C30' C31' 1.3(16) . . . . ?
C35' C36' C37' C38' -1.5(18) . . . . ?
C36' C35' C40' C39' 0.0(16) . . . . ?
C36' C35' N2' C20' 58.4(13) . . . . ?
C36' C35' N2' C21' -105.7(10) . . . . ?
C36' C37' C38' C39' 1.2(19) . . . . ?
C36' C37' C38' C41' -177.9(14) . . . . ?
C37' C38' C39' C40' -0.3(19) . . . . ?
C38' C39' C40' C35' -0.3(18) . . . . ?
C40' C35' C36' C37' 0.9(16) . . . . ?
C40' C35' N2' C20' -122.7(10) . . . . ?
C40' C35' N2' C21' 73.2(11) . . . . ?
C41' C38' C39' C40' 178.9(14) . . . . ?
N1' C20' N2' C21' -9.5(10) . . . . ?
N1' C20' N2' C35' -175.1(8) . . . . ?
N1' C22' C23' C24' 81.3(9) . . . . ?
N1' C22' C23' C28' -95.9(9) . . . . ?
N2' C20' N1' C22' -4.5(9) . . . . ?
N2' C20' N1' Pd1' 159.6(6) . . . . ?
N2' C21' C22' C23' 100.4(7) . . . . ?
N2' C21' C22' N1' -19.4(7) . . . . ?
N2' C21' C29' C30' 52.8(11) . . . . ?
N2' C21' C29' C34' -127.7(9) . . . . ?
N2' C35' C36' C37' 179.8(10) . . . . ?
N2' C35' C40' C39' -178.9(10) . . . . ?
P1' C1' C2' C3' -178.6(11) . . . . ?
P1' C1' C6' C5' 179.3(9) . . . . ?
P1' C7' C8' C9' 178.7(8) . . . . ?
P1' C7' C12' C11' -177.7(8) . . . . ?
P1' C13' C15' C14' 22.6(9) . . . . ?
P1' C13' C15' C16' -158.8(7) . . . . ?
Pd1' C14' C15' C13' -3.3(10) . . . . ?
Pd1' C14' C15' C16' 178.0(6) . . . . ?
Pd1' C14' C19' C18' -179.9(6) . . . . ?
Pd1' C14' C19' C20' 2.2(9) . . . . ?
