#------------------------------------------------------------------------------
#$Date: 2023-05-23 01:57:06 +0300 (Tue, 23 May 2023) $
#$Revision: 283948 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/31/7713122.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_7713122
loop_
_publ_author_name
'Kong, Lingyu'
'Chou, Yajie'
'ALBALAT, Muriel'
'Jean, Marion'
'Vanthuyne, Nicolas'
'Nava, Paola'
'Humbel, Stéphane'
'Clavier, Hervé'
_publ_section_title
;
 C2-Symmetric Atropisomeric N-Heterocyclic Carbene-Palladium(II)
 Complexes: Synthesis, Chiral Resolution and Application in
 enantioselective α-Arylation of Amides
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01182H
_journal_year                    2023
_chemical_formula_moiety         'C32 H33 Cl N2 Pd, C0.5 H2 Cl'
_chemical_formula_sum            'C32.5 H35 Cl2 N2 Pd'
_chemical_formula_weight         630.92
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-01-23
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3461 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2023-03-20 deposited with the CCDC.	2023-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.7570(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.35660(10)
_cell_length_b                   17.0040(2)
_cell_length_c                   18.8780(2)
_cell_measurement_reflns_used    36465
_cell_measurement_temperature    293
_cell_measurement_theta_max      70.9780
_cell_measurement_theta_min      4.7280
_cell_volume                     2982.62(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.18b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.18b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.18b (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3048
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  57.00   1.00    2.00    --  -17.77  38.00 120.00   99
  2  ω    -94.00  15.00   1.00    2.00    --  -17.77 -77.00 120.00  109
  3  ω   -107.00 -35.00   1.00    2.00    --  -17.77-178.00-150.00   72
  4  ω    -92.00   7.00   1.00    2.00    --  -17.77 -38.00-180.00   99
  5  ω    -92.00   7.00   1.00    2.00    --  -17.77 -38.00  30.00   99
  6  ω    -92.00   7.00   1.00    2.00    --  -17.77 -38.00   0.00   99
  7  ω     57.00 107.00   1.00    2.00    --   17.77 178.00-150.00   50
  8  ω     17.00  69.00   1.00    2.00    --   17.77-117.00  88.00   52
  9  ω    -15.00  94.00   1.00    2.00    --   17.77  77.00  30.00  109
 10  ω     69.00 178.00   1.00   25.00    --  101.41  77.00   0.00  109
 11  ω     94.00 175.00   1.00   25.00    --  101.41 125.00 -90.00   81
 12  ω     72.00 174.00   1.00   25.00    --  101.41  61.00  30.00  102
 13  ω     69.00 178.00   1.00   25.00    --  101.41  77.00 -30.00  109
 14  ω     76.00 174.00   1.00   25.00    --  101.41  45.00  60.00   98
 15  ω     69.00 178.00   1.00   25.00    --  101.41  77.00  30.00  109
 16  ω     25.00 130.00   1.00   25.00    --  101.41 -30.00 -90.00  105
 17  ω     72.00 174.00   1.00   25.00    --  101.41  61.00   0.00  102
 18  ω     94.00 175.00   1.00   25.00    --  101.41 125.00-180.00   81
 19  ω     19.00 109.00   1.00   25.00    --  101.41 -94.00-150.00   90
 20  ω     76.00 174.00   1.00   25.00    --  101.41  45.00  90.00   98
 21  ω     25.00 134.00   1.00   25.00    --  101.41 -77.00 -90.00  109
 22  ω     49.00 178.00   1.00   25.00    --  101.41  15.00  90.00  129
 23  ω     73.00 178.00   1.00   25.00    --  101.41  30.00  90.00  105
 24  ω     20.00 154.00   1.00   25.00    --  101.41 -15.00 150.00  134
 25  ω    -92.00   7.00   1.00    2.00    --  -17.77 -38.00 -90.00   99
 26  ω    -94.00  15.00   1.00    2.00    --  -17.77 -77.00-180.00  109
 27  ω    -91.00  10.00   1.00    2.00    --  -17.77 -57.00-120.00  101
 28  ω    -42.00  57.00   1.00    2.00    --  -17.77  38.00  30.00   99
 29  ω    -98.00  23.00   1.00    2.00    --  -17.77 -19.00-120.00  121
 30  ω    -69.00   5.00   1.00    2.00    --  -17.77 117.00 175.00   74
 31  ω     57.00 107.00   1.00    2.00    --   17.77 178.00 -60.00   50
 32  ω     69.00 178.00   1.00   25.00    --  101.41  77.00-180.00  109
 33  ω     28.00 121.00   1.00   25.00    --  101.41-125.00 150.00   93
 34  ω     72.00 174.00   1.00   25.00    --  101.41  61.00 120.00  102
 35  ω     72.00 174.00   1.00   25.00    --  101.41  61.00 -60.00  102
 36  ω     72.00 174.00   1.00   25.00    --  101.41  61.00-120.00  102
 37  ω     69.00 178.00   1.00   25.00    --  101.41  77.00-150.00  109
 38  ω     72.00 174.00   1.00   25.00    --  101.41  61.00 150.00  102
 39  ω     72.00 174.00   1.00   25.00    --  101.41  61.00  90.00  102
 40  ω     76.00 174.00   1.00   25.00    --  101.41  45.00-180.00   98
 41  ω     72.00 174.00   1.00   25.00    --  101.41  61.00 -30.00  102
 42  ω     72.00 174.00   1.00   25.00    --  101.41  61.00-180.00  102
 43  ω     72.00 174.00   1.00   25.00    --  101.41  61.00 -90.00  102
 44  ω     72.00 174.00   1.00   25.00    --  101.41  61.00-150.00  102
 45  ω     76.00 174.00   1.00   25.00    --  101.41  45.00 -90.00   98
 46  ω    -92.00   7.00   1.00    2.00    --  -17.77 -38.00  90.00   99
 47  ω    -91.00  10.00   1.00    2.00    --  -17.77 -57.00  90.00  101
 48  ω    -94.00  15.00   1.00    2.00    --  -17.77 -77.00  90.00  109
 49  ω    -92.00   7.00   1.00    2.00    --  -17.77 -38.00-120.00   99
 50  ω      1.00  59.00   1.00    2.00    --   17.77 -99.00 -30.00   58
 51  ω      1.00  59.00   1.00    2.00    --   17.77 -99.00-180.00   58
 52  ω     55.00 105.00   1.00    2.00    --   17.77-178.00  30.00   50
 53  ω     69.00 106.00   1.00   25.00    --  101.41  77.00 120.00   37
 54  ω     69.00 178.00   1.00   25.00    --  101.41  77.00 -60.00  109
 55  ω     69.00 178.00   1.00   25.00    --  101.41  77.00  90.00  109
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0951255000
_diffrn_orient_matrix_UB_12      -0.0192907000
_diffrn_orient_matrix_UB_13      0.0589882000
_diffrn_orient_matrix_UB_21      -0.1171343000
_diffrn_orient_matrix_UB_22      -0.0325928000
_diffrn_orient_matrix_UB_23      -0.0565574000
_diffrn_orient_matrix_UB_31      0.0687406000
_diffrn_orient_matrix_UB_32      -0.0823058000
_diffrn_orient_matrix_UB_33      0.0085550000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            76642
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.318
_diffrn_reflns_theta_min         3.509
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.836
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.18b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       needle
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.701
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         5777
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0467
_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)+(0.0877P)²+2.1579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1331
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5341
_reflns_number_total             5777
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01182h2.cif
_cod_data_source_block           lk2087a
_cod_original_formula_sum        'C32.50 H35 Cl2 N2 Pd'
_cod_database_code               7713122
_shelx_shelxl_version_number     2016/4
_chemical_oxdiff_formula         'c32 h29 Cl1 n2 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.
;
_shelx_estimated_absorpt_t_max   0.875
_shelx_estimated_absorpt_t_min   0.342
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl2-C34
 1.75 with sigma of 0.005
3. Rigid bond restraints
 Cl2, C34
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Cl2 \\sim C34: within 1.8A with sigma of 0.001 and sigma for terminal atoms of
0.001
Uanis(C31) = Uanis(C32)
5. Rigid body (RIGU) restrains
 C24, C29, C25, C28, C26, C27
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Fixed Sof: C31(0.75) H31(0.75) C32(0.25) H32(0.25) C34(0.5)
7.a Riding coordinates:
 C30(H30A,H30B), C30(H30C,H30D), C31(H31), C33(H33A,H33B), C33(H33C,H33D),
 C32(H32), C34(H34A,H34B)
7.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C17(H17), C16(H16), C15(H15), C14(H14),
 C13(H13), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29)
7.c Fitted hexagon refined as free rotating group:
 C24(C25,C26,C27,C28,C29)
7.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.727
_oxdiff_exptl_absorpt_empirical_full_min 0.526
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 0.48501(2) 0.43298(2) 0.30363(2) 0.04247(12) Uani 1 1 d . . . . .
Cl1 Cl 0.36684(10) 0.43290(5) 0.18490(5) 0.0557(2) Uani 1 1 d . . . . .
N1 N 0.7724(3) 0.50501(14) 0.26667(14) 0.0384(5) Uani 1 1 d . . . . .
N2 N 0.7545(3) 0.38340(14) 0.24123(13) 0.0378(5) Uani 1 1 d . . . . .
C2 C 0.8952(3) 0.48559(19) 0.23476(19) 0.0450(7) Uani 1 1 d . . . . .
C3 C 0.8839(3) 0.4084(2) 0.21823(19) 0.0446(7) Uani 1 1 d . . . . .
C4 C 1.0134(4) 0.5426(3) 0.2264(3) 0.0697(12) Uani 1 1 d . . . . .
H4A H 0.978647 0.582749 0.193014 0.105 Uiso 1 1 calc GR . . . .
H4B H 1.092377 0.515470 0.209148 0.105 Uiso 1 1 calc GR . . . .
H4C H 1.045202 0.566201 0.271734 0.105 Uiso 1 1 calc GR . . . .
C1 C 0.6850(3) 0.44174(16) 0.27051(16) 0.0350(6) Uani 1 1 d . . . . .
C5 C 0.9835(4) 0.3545(2) 0.1858(3) 0.0666(11) Uani 1 1 d . . . . .
H5A H 0.992667 0.306270 0.212374 0.100 Uiso 1 1 calc GR . . . .
H5B H 1.076230 0.378923 0.186883 0.100 Uiso 1 1 calc GR . . . .
H5C H 0.945761 0.343617 0.137310 0.100 Uiso 1 1 calc GR . . . .
C6 C 0.7479(3) 0.58171(18) 0.29532(17) 0.0404(6) Uani 1 1 d . . . . .
C7 C 0.7644(4) 0.5891(2) 0.3687(2) 0.0568(8) Uani 1 1 d . . . . .
H7 H 0.783837 0.545052 0.397403 0.068 Uiso 1 1 calc R . . . .
C8 C 0.7518(5) 0.6623(3) 0.3991(2) 0.0663(10) Uani 1 1 d . . . . .
H8 H 0.759799 0.667505 0.448428 0.080 Uiso 1 1 calc R . . . .
C9 C 0.7273(5) 0.7276(2) 0.3561(2) 0.0645(10) Uani 1 1 d . . . . .
H9 H 0.721007 0.777119 0.376441 0.077 Uiso 1 1 calc R . . . .
C10 C 0.7121(4) 0.7197(2) 0.2832(2) 0.0534(8) Uani 1 1 d . . . . .
H10 H 0.695648 0.764267 0.254917 0.064 Uiso 1 1 calc R . . . .
C11 C 0.7208(3) 0.64640(18) 0.25043(18) 0.0421(6) Uani 1 1 d . . . . .
C12 C 0.6989(4) 0.6407(2) 0.17194(19) 0.0501(7) Uani 1 1 d . . . . .
C17 C 0.6000(5) 0.5882(2) 0.1378(2) 0.0601(9) Uani 1 1 d . . . . .
H17 H 0.549731 0.554358 0.164662 0.072 Uiso 1 1 calc R . . . .
C16 C 0.5757(8) 0.5858(4) 0.0638(3) 0.0929(17) Uani 1 1 d . . . . .
H16 H 0.507851 0.551352 0.041140 0.112 Uiso 1 1 calc R . . . .
C15 C 0.6530(11) 0.6350(4) 0.0238(3) 0.122(3) Uani 1 1 d . . . . .
H15 H 0.638011 0.633283 -0.025726 0.147 Uiso 1 1 calc R . . . .
C14 C 0.7513(10) 0.6861(4) 0.0576(3) 0.114(2) Uani 1 1 d . . . . .
H14 H 0.803036 0.718967 0.030530 0.137 Uiso 1 1 calc R . . . .
C13 C 0.7752(6) 0.6899(3) 0.1304(3) 0.0764(13) Uani 1 1 d . . . . .
H13 H 0.842198 0.725221 0.152336 0.092 Uiso 1 1 calc R . . . .
C18 C 0.7113(3) 0.30211(18) 0.2374(2) 0.0468(7) Uani 1 1 d . . . . .
C19 C 0.6551(4) 0.2734(2) 0.1717(3) 0.0628(10) Uani 1 1 d . . . . .
H19 H 0.639435 0.306877 0.132559 0.075 Uiso 1 1 calc R . . . .
C20 C 0.6215(5) 0.1926(3) 0.1646(4) 0.0833(15) Uani 1 1 d . . . . .
H20 H 0.582800 0.172451 0.120651 0.100 Uiso 1 1 calc R . . . .
C21 C 0.6460(6) 0.1443(3) 0.2223(4) 0.094(2) Uani 1 1 d . . . . .
H21 H 0.626558 0.090820 0.217373 0.113 Uiso 1 1 calc R . . . .
C22 C 0.6984(5) 0.1737(3) 0.2868(4) 0.0844(17) Uani 1 1 d . . . . .
H22 H 0.711410 0.139818 0.325701 0.101 Uiso 1 1 calc R . . . .
C23 C 0.7338(4) 0.2535(2) 0.2972(3) 0.0621(10) Uani 1 1 d . . . . .
C24 C 0.7895(4) 0.2819(2) 0.36998(15) 0.0744(10) Uani 1 1 d . U . . .
C25 C 0.7259(4) 0.2509(2) 0.4268(2) 0.116(2) Uani 1 1 d G U . . .
H25 H 0.651434 0.214655 0.418410 0.139 Uiso 1 1 calc R . . . .
C26 C 0.7738(6) 0.2741(3) 0.49617(18) 0.150(3) Uani 1 1 d G U . . .
H26 H 0.731248 0.253311 0.534184 0.180 Uiso 1 1 calc R . . . .
C27 C 0.8851(6) 0.3282(3) 0.50871(13) 0.146(3) Uani 1 1 d G U . . .
H27 H 0.917121 0.343719 0.555122 0.175 Uiso 1 1 calc R . . . .
C28 C 0.9487(4) 0.3592(3) 0.4519(2) 0.118(2) Uani 1 1 d G U . . .
H28 H 1.023180 0.395473 0.460288 0.142 Uiso 1 1 calc R . . . .
C29 C 0.9009(3) 0.3361(2) 0.38253(16) 0.0806(11) Uani 1 1 d G U . . .
H29 H 0.943368 0.356818 0.344514 0.097 Uiso 1 1 calc R . . . .
C30 C 0.5354(7) 0.4383(3) 0.4147(3) 0.0826(15) Uani 1 1 d . . . . .
H30A H 0.608969 0.419074 0.440478 0.099 Uiso 1 1 d R . . A 1
H30B H 0.539059 0.485084 0.397598 0.099 Uiso 1 1 d R . . A 1
H30C H 0.590679 0.463904 0.446258 0.099 Uiso 1 1 d R . . B 2
H30D H 0.570399 0.401754 0.390378 0.099 Uiso 1 1 d R . . B 2
C31 C 0.4126(7) 0.3946(4) 0.4009(3) 0.0744(16) Uani 0.75 1 d . . P C 1
H31 H 0.409145 0.344051 0.419474 0.089 Uiso 0.75 1 d R . P C 1
C33 C 0.2917(6) 0.4258(3) 0.3597(3) 0.0863(17) Uani 1 1 d . . . . .
H33A H 0.214937 0.397982 0.351189 0.104 Uiso 1 1 d R . . C 1
H33B H 0.294537 0.472542 0.342429 0.104 Uiso 1 1 d R . . C 1
H33C H 0.204867 0.442862 0.358059 0.104 Uiso 1 1 d R . . C 2
H33D H 0.311687 0.388342 0.331899 0.104 Uiso 1 1 d R . . C 2
C32 C 0.392(2) 0.4555(13) 0.4038(11) 0.0744(16) Uani 0.25 1 d . . P C 2
H32 H 0.361985 0.495674 0.432059 0.089 Uiso 0.25 1 d R . P C 2
Cl2 Cl 0.8953(10) 0.0618(4) 0.4919(4) 0.337(4) Uani 1 1 d D U . . .
C34 C 0.960(4) -0.0274(16) 0.463(2) 0.337(4) Uani 0.5 1 d D U P . .
H34A H 0.889214 -0.062923 0.465594 0.404 Uiso 1 1 d R . . . .
H34B H 0.977964 -0.020553 0.417794 0.404 Uiso 1 1 d R . . . .
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'
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
C1 Pd1 Cl1 93.01(9) . . ?
C1 Pd1 C30 101.31(19) . . ?
C1 Pd1 C31 132.8(2) . . ?
C1 Pd1 C33 169.1(2) . . ?
C1 Pd1 C32 135.8(6) . . ?
C30 Pd1 Cl1 165.25(17) . . ?
C30 Pd1 C31 37.7(2) . . ?
C30 Pd1 C33 67.8(2) . . ?
C30 Pd1 C32 36.9(6) . . ?
C33 Pd1 Cl1 97.80(18) . . ?
C33 Pd1 C32 33.8(6) . . ?
C2 N1 C6 123.4(3) . . ?
C1 N1 C2 111.5(2) . . ?
C1 N1 C6 125.0(3) . . ?
C3 N2 C18 121.6(2) . . ?
C1 N2 C3 112.5(2) . . ?
C1 N2 C18 125.7(2) . . ?
N1 C2 C4 123.3(3) . . ?
C3 C2 N1 106.4(3) . . ?
C3 C2 C4 130.2(3) . . ?
N2 C3 C5 123.1(3) . . ?
C2 C3 N2 105.7(3) . . ?
C2 C3 C5 131.1(3) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C1 Pd1 130.7(2) . . ?
N2 C1 Pd1 125.3(2) . . ?
N2 C1 N1 103.9(3) . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 117.0(3) . . ?
C7 C6 C11 122.0(3) . . ?
C11 C6 N1 120.8(3) . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.6(4) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(4) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.1 . . ?
C9 C10 C11 121.8(4) . . ?
C11 C10 H10 119.1 . . ?
C6 C11 C10 116.7(3) . . ?
C6 C11 C12 123.6(3) . . ?
C10 C11 C12 119.7(3) . . ?
C17 C12 C11 120.9(3) . . ?
C17 C12 C13 118.7(4) . . ?
C13 C12 C11 120.3(4) . . ?
C12 C17 H17 119.8 . . ?
C12 C17 C16 120.4(4) . . ?
C16 C17 H17 119.8 . . ?
C17 C16 H16 120.1 . . ?
C15 C16 C17 119.7(6) . . ?
C15 C16 H16 120.1 . . ?
C16 C15 H15 120.1 . . ?
C14 C15 C16 119.7(5) . . ?
C14 C15 H15 120.1 . . ?
C15 C14 H14 119.4 . . ?
C13 C14 C15 121.3(6) . . ?
C13 C14 H14 119.4 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(5) . . ?
C14 C13 H13 119.9 . . ?
C19 C18 N2 117.4(3) . . ?
C19 C18 C23 121.5(4) . . ?
C23 C18 N2 121.0(3) . . ?
C18 C19 H19 120.4 . . ?
C18 C19 C20 119.1(5) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.7(5) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(4) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 118.8 . . ?
C21 C22 C23 122.4(5) . . ?
C23 C22 H22 118.8 . . ?
C18 C23 C22 116.7(5) . . ?
C18 C23 C24 123.8(3) . . ?
C22 C23 C24 119.5(4) . . ?
C25 C24 C23 116.9(3) . . ?
C25 C24 C29 120.0 . . ?
C29 C24 C23 123.1(3) . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C29 C28 H28 120.0 . . ?
C24 C29 H29 120.0 . . ?
C28 C29 C24 120.0 . . ?
C28 C29 H29 120.0 . . ?
Cl2 C34 Cl2 116(2) 3_756 . ?
Cl2 C34 H34A 106.1 . . ?
Cl2 C34 H34B 107.4 . . ?
H34A C34 H34B 111.4 . . ?
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 Cl1 2.3797(10) . ?
Pd1 C1 2.047(3) . ?
Pd1 C30 2.096(5) . ?
Pd1 C31 2.133(5) . ?
Pd1 C33 2.203(4) . ?
Pd1 C32 2.207(18) . ?
N1 C2 1.398(4) . ?
N1 C1 1.359(4) . ?
N1 C6 1.441(4) . ?
N2 C3 1.400(4) . ?
N2 C1 1.341(4) . ?
N2 C18 1.439(4) . ?
C2 C3 1.351(5) . ?
C2 C4 1.492(5) . ?
C3 C5 1.488(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.381(5) . ?
C6 C11 1.393(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.382(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.379(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.372(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.398(5) . ?
C11 C12 1.475(5) . ?
C12 C17 1.389(6) . ?
C12 C13 1.398(5) . ?
C17 H17 0.9300 . ?
C17 C16 1.390(6) . ?
C16 H16 0.9300 . ?
C16 C15 1.385(10) . ?
C15 H15 0.9300 . ?
C15 C14 1.368(11) . ?
C14 H14 0.9300 . ?
C14 C13 1.368(8) . ?
C13 H13 0.9300 . ?
C18 C19 1.379(6) . ?
C18 C23 1.394(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.413(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.362(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.354(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.404(6) . ?
C23 C24 1.493(6) . ?
C24 C25 1.3900 . ?
C24 C29 1.3900 . ?
C25 H25 0.9300 . ?
C25 C26 1.3900 . ?
C26 H26 0.9300 . ?
C26 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C28 1.3900 . ?
C28 H28 0.9300 . ?
C28 C29 1.3900 . ?
C29 H29 0.9300 . ?
C30 H30A 0.8599 . ?
C30 H30B 0.8599 . ?
C30 H30C 0.8599 . ?
C30 H30D 0.8600 . ?
C30 C31 1.368(9) . ?
C30 C32 1.37(2) . ?
C33 H33A 0.8599 . ?
C33 H33B 0.8601 . ?
C33 H33C 0.8601 . ?
C33 H33D 0.8599 . ?
C33 C32 1.28(2) . ?
Cl2 C34 1.745(5) . ?
C34 H34A 0.9036 . ?
C34 H34B 0.8919 . ?
