#------------------------------------------------------------------------------
#$Date: 2023-05-23 01:57:06 +0300 (Tue, 23 May 2023) $
#$Revision: 283948 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/31/7713128.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_7713128
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         'C46 H41 Cl N2 Pd, C0.5 Cl1, 0.5(C3 H6)'
_chemical_formula_sum            'C48 H44.5 Cl2 N2 Pd'
_chemical_formula_weight         826.65
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-01-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-03-20 deposited with the CCDC.	2023-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                102.2810(10)
_cell_angle_beta                 101.4300(10)
_cell_angle_gamma                91.4670(10)
_cell_formula_units_Z            2
_cell_length_a                   11.0273(2)
_cell_length_b                   11.7303(2)
_cell_length_c                   17.0058(2)
_cell_measurement_reflns_used    48773
_cell_measurement_temperature    295
_cell_measurement_theta_max      27.5810
_cell_measurement_theta_min      3.3670
_cell_volume                     2101.51(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      295
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3048
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00 -24.00   1.00   10.00    --   -8.02 126.00-159.85   41
  2  ω    -67.00 -27.00   1.00   10.00    --   -8.02 129.00 -46.44   40
  3  ω    -24.00  84.00   1.00   10.00    --    8.25  77.00 -30.00  108
  4  ω    -16.00  83.00   1.00   10.00    --    8.25  38.00 120.00   99
  5  ω    -66.00  33.00   1.00   10.00    --    8.25 -38.00 -60.00   99
  6  ω    -16.00  83.00   1.00   10.00    --    8.25  38.00-120.00   99
  7  ω    -66.00  33.00   1.00   10.00    --    8.25 -38.00  60.00   99
  8  ω    -20.00  49.00   1.00   10.00    --    8.25 -99.00-180.00   69
  9  ω    -62.00 -20.00   1.00   10.00    --   -8.02 121.00   7.61   42
 10  ω    -67.00 -27.00   1.00   10.00    --   -8.02 129.00 126.18   40
 11  ω    -75.00 -33.00   1.00   10.00    --   -8.02 142.00  48.63   42
 12  ω    -77.00 -34.00   1.00   10.00    --   -8.02 145.00 -99.87   43
 13  ω    -63.00 -22.00   1.00   10.00    --   -8.02 123.00-121.09   41
 14  ω    -80.00  96.00   1.00   10.00    --    8.25   0.00-180.00  176
 15  ω    -66.00  33.00   1.00   10.00    --    8.25 -38.00-150.00   99
 16  ω    -80.00  96.00   1.00   10.00    --    8.25   0.00-120.00  176
 17  ω    -80.00  96.00   1.00   10.00    --    8.25   0.00 -90.00  176
 18  ω    -80.00  96.00   1.00   10.00    --    8.25   0.00-150.00  176
;
_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      -0.0086965000
_diffrn_orient_matrix_UB_12      0.0589202000
_diffrn_orient_matrix_UB_13      0.0175769000
_diffrn_orient_matrix_UB_21      0.0651997000
_diffrn_orient_matrix_UB_22      0.0119998000
_diffrn_orient_matrix_UB_23      0.0122425000
_diffrn_orient_matrix_UB_31      0.0012305000
_diffrn_orient_matrix_UB_32      0.0152716000
_diffrn_orient_matrix_UB_33      -0.0380270000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            94003
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.583
_diffrn_reflns_theta_min         2.799
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    1.306
_exptl_crystal_description       prism
_exptl_crystal_F_000             853
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         9686
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0656P)²+1.0817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1193
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8531
_reflns_number_total             9686
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01182h2.cif
_cod_data_source_block           lk41062meso
_cod_original_formula_sum        'C48 H44.50 Cl2 N2 Pd'
_cod_database_code               7713128
_shelx_shelxl_version_number     2016/4
_chemical_oxdiff_formula         'c46 h42 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   0.953
_shelx_estimated_absorpt_t_min   0.869
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.66
_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. Restrained distances
 C50-C49
 1.54 with sigma of 0.005
 C49-C48
 1.54 with sigma of 0.005
 C53-C52
 1.54 with sigma of 0.005
 C52-C51
 1.54 with sigma of 0.005
 C50-C48_$1
 1.54 with sigma of 0.005
 C48-C50_$1
 1.54 with sigma of 0.005
 C47-Cl2
 1.7 with sigma of 0.005
 C47-Cl3
 1.7 with sigma of 0.005
 C47-Cl4
 1.7 with sigma of 0.005
 C47-Cl5
 1.7 with sigma of 0.005
 C47-Cl6
 1.7 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C47 \\sim Cl2: within 1.8A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(C50) = Uanis(C53)
Uanis(C52) = Uanis(C49)
Uanis(C48) = Uanis(C51)
4. Rigid body (RIGU) restrains
 C48, C49, C50
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C51, C52, C53
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cl2, Cl3, Cl4, Cl5, Cl6, C47
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: Cl2(0.2) Cl3(0.2) Cl4(0.2) Cl5(0.2) Cl6(0.2) C47(0.5) C48(0.25)
 H48A(0.25) H48B(0.25) C49(0.25) H49A(0.25) H49B(0.25) C50(0.25) H50A(0.25)
 H50B(0.25) C51(0.25) H51B(0.25) H51A(0.25) C52(0.25) H52A(0.25) H52B(0.25)
 C53(0.25) H53B(0.25) H53A(0.25)
6.a Riding coordinates:
 C45(H45)
6.b Ternary CH refined with riding coordinates:
 C12(H12), C31(H31)
6.c Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B), C51(H51B,H51A), C52(H52A,
 H52B), C53(H53B,H53A)
6.d Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27),
  C28(H28), C29(H29), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
 C39(H39), C40(H40), C41(H41), C42(H42), C43(H43)
6.e X=CH2 refined with riding coordinates:
 C44(H44A,H44B), C46(H46A,H46B)
6.f 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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.304
_oxdiff_exptl_absorpt_empirical_full_min 0.749
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Pd1 Pd 0.46834(2) 0.80580(2) 0.90808(2) 0.04461(8) Uani 1 1 d . . . . .
Cl1 Cl 0.68499(7) 0.79086(7) 0.94860(5) 0.0706(2) Uani 1 1 d . . . . .
N1 N 0.51689(18) 0.78820(17) 0.73435(12) 0.0430(4) Uani 1 1 d . . . . .
N2 N 0.46293(18) 0.62119(17) 0.75223(11) 0.0427(4) Uani 1 1 d . . . . .
C1 C 0.4751(2) 0.7367(2) 0.78876(14) 0.0413(5) Uani 1 1 d . . . . .
C2 C 0.5352(2) 0.7057(2) 0.66545(15) 0.0496(6) Uani 1 1 d . . . . .
C3 C 0.5022(2) 0.6007(2) 0.67703(15) 0.0492(5) Uani 1 1 d . . . . .
C4 C 0.5862(3) 0.7389(3) 0.5980(2) 0.0708(8) Uani 1 1 d . . . . .
H4A H 0.523401 0.772770 0.564209 0.106 Uiso 1 1 calc GR . . . .
H4B H 0.612050 0.670476 0.565088 0.106 Uiso 1 1 calc GR . . . .
H4C H 0.656046 0.794689 0.621190 0.106 Uiso 1 1 calc GR . . . .
C5 C 0.5087(3) 0.4799(3) 0.6272(2) 0.0703(8) Uani 1 1 d . . . . .
H5A H 0.536077 0.428835 0.663393 0.105 Uiso 1 1 calc GR . . . .
H5B H 0.566041 0.482077 0.591723 0.105 Uiso 1 1 calc GR . . . .
H5C H 0.427976 0.451404 0.594520 0.105 Uiso 1 1 calc GR . . . .
C6 C 0.5400(2) 0.9123(2) 0.74594(14) 0.0443(5) Uani 1 1 d . . . . .
C7 C 0.6585(3) 0.9628(3) 0.78163(18) 0.0586(6) Uani 1 1 d . . . . .
H7 H 0.721229 0.916693 0.798994 0.070 Uiso 1 1 calc R . . . .
C8 C 0.6833(3) 1.0810(3) 0.79140(19) 0.0658(8) Uani 1 1 d . . . . .
H8 H 0.762980 1.114709 0.815189 0.079 Uiso 1 1 calc R . . . .
C9 C 0.5910(3) 1.1490(3) 0.76614(18) 0.0627(7) Uani 1 1 d . . . . .
H9 H 0.608381 1.228851 0.772542 0.075 Uiso 1 1 calc R . . . .
C10 C 0.4721(3) 1.1001(2) 0.73121(18) 0.0569(6) Uani 1 1 d . . . . .
H10 H 0.410079 1.147348 0.714643 0.068 Uiso 1 1 calc R . . . .
C11 C 0.4442(2) 0.9798(2) 0.72049(15) 0.0460(5) Uani 1 1 d . . . . .
C12 C 0.3147(2) 0.9228(2) 0.67994(16) 0.0475(5) Uani 1 1 d . . . . .
H12 H 0.307285 0.852323 0.701423 0.057 Uiso 1 1 calc R . . . .
C13 C 0.2110(2) 0.9981(2) 0.70454(18) 0.0530(6) Uani 1 1 d . . . . .
C14 C 0.2209(3) 1.0553(3) 0.7859(2) 0.0716(8) Uani 1 1 d . . . . .
H14 H 0.292250 1.050560 0.824377 0.086 Uiso 1 1 calc R . . . .
C15 C 0.1265(4) 1.1193(4) 0.8107(3) 0.0919(13) Uani 1 1 d . . . . .
H15 H 0.134132 1.157768 0.865364 0.110 Uiso 1 1 calc R . . . .
C16 C 0.0215(4) 1.1253(4) 0.7538(4) 0.1073(17) Uani 1 1 d . . . . .
H16 H -0.042058 1.168661 0.770431 0.129 Uiso 1 1 calc R . . . .
C17 C 0.0082(4) 1.0700(4) 0.6743(4) 0.1009(14) Uani 1 1 d . . . . .
H17 H -0.063976 1.074975 0.636557 0.121 Uiso 1 1 calc R . . . .
C18 C 0.1042(3) 1.0045(3) 0.6488(2) 0.0721(8) Uani 1 1 d . . . . .
H18 H 0.095214 0.965483 0.594045 0.087 Uiso 1 1 calc R . . . .
C19 C 0.3014(2) 0.8803(2) 0.58730(17) 0.0521(6) Uani 1 1 d . . . . .
C20 C 0.3455(3) 0.9466(3) 0.53892(19) 0.0636(7) Uani 1 1 d . . . . .
H20 H 0.384453 1.020515 0.563248 0.076 Uiso 1 1 calc R . . . .
C21 C 0.3322(3) 0.9043(4) 0.4550(2) 0.0755(9) Uani 1 1 d . . . . .
H21 H 0.362395 0.949765 0.423504 0.091 Uiso 1 1 calc R . . . .
C22 C 0.2747(4) 0.7960(4) 0.4182(2) 0.0834(10) Uani 1 1 d . . . . .
H22 H 0.266578 0.767344 0.361875 0.100 Uiso 1 1 calc R . . . .
C23 C 0.2293(5) 0.7300(4) 0.4647(2) 0.0952(13) Uani 1 1 d . . . . .
H23 H 0.189220 0.656708 0.439870 0.114 Uiso 1 1 calc R . . . .
C24 C 0.2428(4) 0.7720(3) 0.5485(2) 0.0750(9) Uani 1 1 d . . . . .
H24 H 0.211778 0.726116 0.579395 0.090 Uiso 1 1 calc R . . . .
C25 C 0.4236(2) 0.5332(2) 0.79097(14) 0.0456(5) Uani 1 1 d . . . . .
C26 C 0.5093(3) 0.5071(2) 0.85494(17) 0.0569(6) Uani 1 1 d . . . . .
H26 H 0.589162 0.543134 0.869524 0.068 Uiso 1 1 calc R . . . .
C27 C 0.4750(3) 0.4268(3) 0.89686(18) 0.0675(8) Uani 1 1 d . . . . .
H27 H 0.531904 0.408741 0.939866 0.081 Uiso 1 1 calc R . . . .
C28 C 0.3586(4) 0.3746(3) 0.8755(2) 0.0721(9) Uani 1 1 d . . . . .
H28 H 0.336046 0.320785 0.903984 0.087 Uiso 1 1 calc R . . . .
C29 C 0.2731(3) 0.4005(3) 0.8115(2) 0.0677(8) Uani 1 1 d . . . . .
H29 H 0.193619 0.363694 0.797577 0.081 Uiso 1 1 calc R . . . .
C30 C 0.3037(3) 0.4809(2) 0.76742(16) 0.0517(6) Uani 1 1 d . . . . .
C31 C 0.2098(2) 0.5099(2) 0.69628(16) 0.0531(6) Uani 1 1 d . . . . .
H31 H 0.246929 0.578800 0.683535 0.064 Uiso 1 1 calc R . . . .
C32 C 0.1857(2) 0.4160(2) 0.61652(17) 0.0528(6) Uani 1 1 d . . . . .
C33 C 0.1927(4) 0.2981(3) 0.6119(2) 0.0743(9) Uani 1 1 d . . . . .
H33 H 0.217520 0.270893 0.659670 0.089 Uiso 1 1 calc R . . . .
C34 C 0.1630(4) 0.2196(3) 0.5365(2) 0.0828(10) Uani 1 1 d . . . . .
H34 H 0.168053 0.140016 0.534540 0.099 Uiso 1 1 calc R . . . .
C35 C 0.1264(3) 0.2564(3) 0.4651(2) 0.0701(8) Uani 1 1 d . . . . .
H35 H 0.105896 0.202597 0.414946 0.084 Uiso 1 1 calc R . . . .
C36 C 0.1204(3) 0.3723(3) 0.4685(2) 0.0732(8) Uani 1 1 d . . . . .
H36 H 0.097432 0.398984 0.420347 0.088 Uiso 1 1 calc R . . . .
C37 C 0.1486(3) 0.4512(3) 0.54410(19) 0.0669(8) Uani 1 1 d . . . . .
H37 H 0.142025 0.530506 0.545681 0.080 Uiso 1 1 calc R . . . .
C38 C 0.0881(3) 0.5465(3) 0.71982(17) 0.0607(7) Uani 1 1 d . . . . .
C39 C -0.0071(3) 0.4665(4) 0.7195(2) 0.0759(9) Uani 1 1 d . . . . .
H39 H 0.002307 0.386768 0.704365 0.091 Uiso 1 1 calc R . . . .
C40 C -0.1168(4) 0.5050(5) 0.7417(3) 0.0997(14) Uani 1 1 d . . . . .
H40 H -0.180098 0.450637 0.741052 0.120 Uiso 1 1 calc R . . . .
C41 C -0.1320(5) 0.6216(6) 0.7643(3) 0.1113(18) Uani 1 1 d . . . . .
H41 H -0.204140 0.646844 0.780790 0.134 Uiso 1 1 calc R . . . .
C42 C -0.0397(5) 0.7013(5) 0.7625(3) 0.1116(18) Uani 1 1 d . . . . .
H42 H -0.050679 0.780822 0.776648 0.134 Uiso 1 1 calc R . . . .
C43 C 0.0693(4) 0.6648(3) 0.7400(2) 0.0794(10) Uani 1 1 d . . . . .
H43 H 0.130402 0.719836 0.738354 0.095 Uiso 1 1 calc R . . . .
C44 C 0.2762(3) 0.8160(3) 0.9035(2) 0.0708(8) Uani 1 1 d . . . . .
H44A H 0.293625 0.737736 0.894275 0.085 Uiso 1 1 calc R . . . .
H44B H 0.216062 0.841729 0.865800 0.085 Uiso 1 1 calc R . . . .
C45 C 0.3406(3) 0.8956(3) 0.9744(2) 0.0682(8) Uani 1 1 d . . . . .
H45 H 0.322244 0.973599 0.983111 0.082 Uiso 1 1 d R . . . .
C46 C 0.4300(3) 0.8606(3) 1.03132(18) 0.0692(8) Uani 1 1 d . . . . .
H46A H 0.449006 0.782731 1.023411 0.083 Uiso 1 1 calc R . . . .
H46B H 0.471405 0.914760 1.077754 0.083 Uiso 1 1 calc R . . . .
Cl2 Cl -0.0225(15) 1.1209(11) 1.0091(11) 0.195(4) Uani 0.2 1 d D U P A 5
Cl3 Cl -0.0611(10) 1.0926(13) 0.9624(9) 0.179(6) Uani 0.2 1 d D U P A 4
Cl4 Cl -0.067(2) 1.021(3) 0.9193(10) 0.212(15) Uani 0.2 1 d D U P A 3
Cl5 Cl -0.0236(14) 1.0029(15) 0.9179(7) 0.122(4) Uani 0.2 1 d D U P A 2
Cl6 Cl -0.0075(17) 0.9427(18) 0.9169(7) 0.170(6) Uani 0.2 1 d D U P A 1
C47 C -0.0462(17) 0.9781(11) 1.0097(6) 0.189(4) Uani 0.5 1 d D U P . .
C48 C 0.1535(14) 0.5203(15) 1.015(2) 0.108(5) Uani 0.25 1 d D U P B 1
H48A H 0.210121 0.536409 0.981324 0.130 Uiso 0.25 1 calc R . P B 1
H48B H 0.201378 0.516126 1.068782 0.130 Uiso 0.25 1 calc R . P B 1
C49 C 0.0752(13) 0.4057(17) 0.975(2) 0.126(5) Uani 0.25 1 d D U P B 1
H49A H 0.118366 0.345405 0.997675 0.151 Uiso 0.25 1 calc R . P B 1
H49B H 0.080232 0.389638 0.917062 0.151 Uiso 0.25 1 calc R . P B 1
C50 C -0.0616(12) 0.3838(16) 0.9761(19) 0.128(6) Uani 0.25 1 d D U P B 1
H50A H -0.063103 0.344523 1.020663 0.153 Uiso 0.25 1 calc R . P B 1
H50B H -0.097168 0.327354 0.925600 0.153 Uiso 0.25 1 calc R . P B 1
C51 C 0.1174(14) 0.4940(18) 1.020(2) 0.108(5) Uani 0.25 1 d D U P C 2
H51B H 0.140286 0.481141 1.075710 0.130 Uiso 0.25 1 calc R . P C 2
H51A H 0.191503 0.483943 0.997705 0.130 Uiso 0.25 1 calc R . P C 2
C52 C 0.0285(13) 0.3884(18) 0.972(2) 0.126(5) Uani 0.25 1 d D U P C 2
H52A H 0.044567 0.322403 0.997852 0.151 Uiso 0.25 1 calc R . P C 2
H52B H 0.040664 0.366242 0.916212 0.151 Uiso 0.25 1 calc R . P C 2
C53 C -0.1049(14) 0.4224(18) 0.9723(19) 0.128(6) Uani 0.25 1 d D U P C 2
H53B H -0.157362 0.381812 0.920539 0.153 Uiso 0.25 1 calc R . P C 2
H53A H -0.132876 0.394380 1.015853 0.153 Uiso 0.25 1 calc R . P C 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'
N N 0.0061 0.0033 '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
C1 Pd1 Cl1 90.42(7) . . ?
C1 Pd1 C44 102.80(11) . . ?
C1 Pd1 C45 137.61(12) . . ?
C1 Pd1 C46 169.72(11) . . ?
C44 Pd1 Cl1 165.24(10) . . ?
C44 Pd1 C45 38.65(12) . . ?
C44 Pd1 C46 68.70(14) . . ?
C45 Pd1 Cl1 130.55(10) . . ?
C45 Pd1 C46 37.05(13) . . ?
C46 Pd1 Cl1 97.43(10) . . ?
C1 N1 C2 111.8(2) . . ?
C1 N1 C6 123.93(19) . . ?
C2 N1 C6 124.3(2) . . ?
C1 N2 C3 111.4(2) . . ?
C1 N2 C25 122.44(19) . . ?
C3 N2 C25 126.0(2) . . ?
N1 C1 Pd1 128.98(17) . . ?
N1 C1 N2 103.95(19) . . ?
N2 C1 Pd1 125.75(17) . . ?
N1 C2 C4 122.7(3) . . ?
C3 C2 N1 106.2(2) . . ?
C3 C2 C4 131.0(3) . . ?
N2 C3 C5 122.5(3) . . ?
C2 C3 N2 106.5(2) . . ?
C2 C3 C5 130.9(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 . . ?
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 119.1(2) . . ?
C7 C6 C11 121.0(2) . . ?
C11 C6 N1 119.9(2) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0(3) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(3) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.5(3) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.6(3) . . ?
C11 C10 H10 119.7 . . ?
C6 C11 C10 117.7(2) . . ?
C6 C11 C12 120.5(2) . . ?
C10 C11 C12 121.8(2) . . ?
C11 C12 H12 105.9 . . ?
C11 C12 C13 113.1(2) . . ?
C13 C12 H12 105.9 . . ?
C19 C12 C11 111.3(2) . . ?
C19 C12 H12 105.9 . . ?
C19 C12 C13 113.9(2) . . ?
C14 C13 C12 119.6(3) . . ?
C18 C13 C12 121.5(3) . . ?
C18 C13 C14 118.7(3) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.0(4) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.2(4) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.4(4) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.6(4) . . ?
C18 C17 H17 120.2 . . ?
C13 C18 C17 120.1(4) . . ?
C13 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C12 122.8(2) . . ?
C24 C19 C12 119.6(3) . . ?
C24 C19 C20 117.6(3) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 120.9(3) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.3(3) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.6(3) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(4) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 121.5(3) . . ?
C19 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C26 C25 N2 116.7(2) . . ?
C26 C25 C30 121.9(3) . . ?
C30 C25 N2 121.3(2) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 C25 119.3(3) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(3) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.5(3) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 119.4 . . ?
C28 C29 C30 121.3(3) . . ?
C30 C29 H29 119.4 . . ?
C25 C30 C29 116.8(2) . . ?
C25 C30 C31 121.5(2) . . ?
C29 C30 C31 121.7(3) . . ?
C30 C31 H31 105.8 . . ?
C32 C31 C30 114.9(2) . . ?
C32 C31 H31 105.8 . . ?
C38 C31 C30 113.1(2) . . ?
C38 C31 H31 105.8 . . ?
C38 C31 C32 110.6(2) . . ?
C33 C32 C31 125.0(3) . . ?
C37 C32 C31 117.6(3) . . ?
C37 C32 C33 117.3(3) . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.5(3) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 119.3 . . ?
C35 C34 C33 121.4(3) . . ?
C35 C34 H34 119.3 . . ?
C34 C35 H35 120.5 . . ?
C36 C35 C34 119.0(3) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.8(3) . . ?
C37 C36 H36 120.1 . . ?
C32 C37 C36 122.1(3) . . ?
C32 C37 H37 119.0 . . ?
C36 C37 H37 119.0 . . ?
C39 C38 C31 122.9(3) . . ?
C39 C38 C43 118.3(3) . . ?
C43 C38 C31 118.8(3) . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.4(4) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.6(5) . . ?
C41 C40 H40 119.7 . . ?
C40 C41 H41 120.3 . . ?
C40 C41 C42 119.4(4) . . ?
C42 C41 H41 120.3 . . ?
C41 C42 H42 119.6 . . ?
C41 C42 C43 120.8(5) . . ?
C43 C42 H42 119.6 . . ?
C38 C43 H43 119.8 . . ?
C42 C43 C38 120.4(4) . . ?
C42 C43 H43 119.8 . . ?
Pd1 C44 H44A 71.3 . . ?
Pd1 C44 H44B 129.6 . . ?
H44A C44 H44B 120.0 . . ?
C45 C44 Pd1 71.58(19) . . ?
C45 C44 H44A 120.0 . . ?
C45 C44 H44B 120.0 . . ?
Pd1 C45 H45 130.5 . . ?
C44 C45 Pd1 69.76(18) . . ?
C44 C45 H45 119.3 . . ?
C46 C45 Pd1 73.43(19) . . ?
C46 C45 C44 121.5(3) . . ?
C46 C45 H45 119.2 . . ?
Pd1 C46 H46A 71.5 . . ?
Pd1 C46 H46B 131.8 . . ?
C45 C46 Pd1 69.52(17) . . ?
C45 C46 H46A 120.0 . . ?
C45 C46 H46B 120.0 . . ?
H46A C46 H46B 120.0 . . ?
C47 Cl2 C47 46.8(13) 2_577 . ?
C47 Cl3 C47 45.6(11) 2_577 . ?
C47 Cl4 C47 45.5(10) 2_577 . ?
C47 Cl5 C47 47.2(13) 2_577 . ?
C47 Cl6 C47 47.1(12) 2_577 . ?
Cl2 C47 Cl2 133.2(13) 2_577 . ?
Cl3 C47 Cl3 134.4(11) 2_577 . ?
Cl4 C47 Cl4 134.5(10) 2_577 . ?
Cl5 C47 Cl5 132.8(13) 2_577 . ?
Cl6 C47 Cl6 132.9(12) 2_577 . ?
C47 C47 Cl2 55.1(10) 2_577 . ?
C47 C47 Cl2 78.1(12) 2_577 2_577 ?
C47 C47 Cl3 74.8(14) 2_577 2_577 ?
C47 C47 Cl3 59.5(8) 2_577 . ?
C47 C47 Cl4 61.6(9) 2_577 . ?
C47 C47 Cl4 72.9(15) 2_577 2_577 ?
C47 C47 Cl5 48.4(9) 2_577 . ?
C47 C47 Cl5 84.4(18) 2_577 2_577 ?
C47 C47 Cl6 78.5(16) 2_577 2_577 ?
C47 C47 Cl6 54.4(10) 2_577 . ?
H48A C48 H48B 108.7 . . ?
C49 C48 H48A 110.5 . . ?
C49 C48 H48B 110.5 . . ?
C49 C48 C50 106.2(15) . 2_567 ?
C50 C48 H48A 110.5 2_567 . ?
C50 C48 H48B 110.5 2_567 . ?
C48 C49 H49A 106.1 . . ?
C48 C49 H49B 106.1 . . ?
C48 C49 C50 124.9(14) . . ?
H49A C49 H49B 106.3 . . ?
C50 C49 H49A 106.1 . . ?
C50 C49 H49B 106.1 . . ?
C48 C50 H50A 106.2 2_567 . ?
C48 C50 H50B 106.2 2_567 . ?
C49 C50 C48 124.5(16) . 2_567 ?
C49 C50 H50A 106.2 . . ?
C49 C50 H50B 106.2 . . ?
H50A C50 H50B 106.4 . . ?
H51B C51 H51A 105.8 . . ?
C52 C51 H51B 104.9 . . ?
C52 C51 H51A 104.9 . . ?
C53 C51 H51B 104.9 2_567 . ?
C53 C51 H51A 104.9 2_567 . ?
C53 C51 C52 130(2) 2_567 . ?
C51 C52 H52A 110.0 . . ?
C51 C52 H52B 110.0 . . ?
C51 C52 C53 108.4(13) . . ?
H52A C52 H52B 108.4 . . ?
C53 C52 H52A 110.0 . . ?
C53 C52 H52B 110.0 . . ?
C51 C53 C52 116(2) 2_567 . ?
C51 C53 H53B 108.3 2_567 . ?
C51 C53 H53A 108.3 2_567 . ?
C52 C53 H53B 108.3 . . ?
C52 C53 H53A 108.3 . . ?
H53B C53 H53A 107.4 . . ?
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 2.3735(8) . ?
Pd1 C1 2.035(2) . ?
Pd1 C44 2.113(3) . ?
Pd1 C45 2.136(3) . ?
Pd1 C46 2.186(3) . ?
N1 C1 1.352(3) . ?
N1 C2 1.404(3) . ?
N1 C6 1.437(3) . ?
N2 C1 1.356(3) . ?
N2 C3 1.405(3) . ?
N2 C25 1.438(3) . ?
C2 C3 1.340(4) . ?
C2 C4 1.489(4) . ?
C3 C5 1.500(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 1.385(4) . ?
C6 C11 1.392(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.374(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.369(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.381(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.401(4) . ?
C11 C12 1.525(3) . ?
C12 H12 0.9800 . ?
C12 C13 1.532(4) . ?
C12 C19 1.524(4) . ?
C13 C14 1.384(5) . ?
C13 C18 1.373(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.380(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.367(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.347(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.408(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.389(4) . ?
C19 C24 1.378(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.385(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.368(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.369(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.381(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.386(3) . ?
C25 C30 1.389(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.383(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.355(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.384(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.396(4) . ?
C30 C31 1.533(3) . ?
C31 H31 0.9800 . ?
C31 C32 1.527(4) . ?
C31 C38 1.522(4) . ?
C32 C33 1.373(4) . ?
C32 C37 1.371(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.383(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.364(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.352(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.388(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.388(5) . ?
C38 C43 1.388(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.395(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.364(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.373(8) . ?
C42 H42 0.9300 . ?
C42 C43 1.384(6) . ?
C43 H43 0.9300 . ?
C44 H44A 0.9300 . ?
C44 H44B 0.9300 . ?
C44 C45 1.406(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.374(5) . ?
C46 H46A 0.9300 . ?
C46 H46B 0.9300 . ?
Cl2 C47 1.692(5) . ?
Cl2 C47 1.42(2) 2_577 ?
Cl3 C47 1.520(19) 2_577 ?
Cl3 C47 1.703(5) . ?
Cl4 C47 1.56(2) 2_577 ?
Cl4 C47 1.691(5) . ?
Cl5 C47 1.29(2) 2_577 ?
Cl5 C47 1.711(5) . ?
Cl6 C47 1.687(5) . ?
Cl6 C47 1.40(2) 2_577 ?
C47 Cl2 1.42(2) 2_577 ?
C47 Cl3 1.520(19) 2_577 ?
C47 Cl4 1.56(2) 2_577 ?
C47 Cl5 1.29(2) 2_577 ?
C47 Cl6 1.40(2) 2_577 ?
C47 C47 1.26(3) 2_577 ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.530(5) . ?
C48 C50 1.536(4) 2_567 ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.530(5) . ?
C50 C48 1.536(4) 2_567 ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 H51B 0.9700 . ?
C51 H51A 0.9700 . ?
C51 C52 1.533(5) . ?
C51 C53 0.98(3) 2_567 ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.534(5) . ?
C53 C51 0.98(3) 2_567 ?
C53 H53B 0.9700 . ?
C53 H53A 0.9700 . ?
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
Pd1 C44 C45 C46 -54.4(3) . . . . ?
N1 C2 C3 N2 0.7(3) . . . . ?
N1 C2 C3 C5 -175.9(3) . . . . ?
N1 C6 C7 C8 178.4(2) . . . . ?
N1 C6 C11 C10 -178.4(2) . . . . ?
N1 C6 C11 C12 -0.3(3) . . . . ?
N2 C25 C26 C27 177.2(2) . . . . ?
N2 C25 C30 C29 -177.1(3) . . . . ?
N2 C25 C30 C31 3.1(4) . . . . ?
C1 N1 C2 C3 0.9(3) . . . . ?
C1 N1 C2 C4 -177.2(3) . . . . ?
C1 N1 C6 C7 93.6(3) . . . . ?
C1 N1 C6 C11 -87.1(3) . . . . ?
C1 N2 C3 C2 -2.1(3) . . . . ?
C1 N2 C3 C5 174.8(2) . . . . ?
C1 N2 C25 C26 -74.0(3) . . . . ?
C1 N2 C25 C30 103.4(3) . . . . ?
C2 N1 C1 Pd1 165.16(17) . . . . ?
C2 N1 C1 N2 -2.1(3) . . . . ?
C2 N1 C6 C7 -86.2(3) . . . . ?
C2 N1 C6 C11 93.0(3) . . . . ?
C3 N2 C1 Pd1 -165.24(16) . . . . ?
C3 N2 C1 N1 2.6(2) . . . . ?
C3 N2 C25 C26 100.9(3) . . . . ?
C3 N2 C25 C30 -81.8(3) . . . . ?
C4 C2 C3 N2 178.6(3) . . . . ?
C4 C2 C3 C5 2.0(5) . . . . ?
C6 N1 C1 Pd1 -14.7(3) . . . . ?
C6 N1 C1 N2 178.0(2) . . . . ?
C6 N1 C2 C3 -179.3(2) . . . . ?
C6 N1 C2 C4 2.7(4) . . . . ?
C6 C7 C8 C9 0.2(4) . . . . ?
C6 C11 C12 C13 142.9(2) . . . . ?
C6 C11 C12 C19 -87.2(3) . . . . ?
C7 C6 C11 C10 0.8(4) . . . . ?
C7 C6 C11 C12 178.9(2) . . . . ?
C7 C8 C9 C10 0.4(5) . . . . ?
C8 C9 C10 C11 -0.4(5) . . . . ?
C9 C10 C11 C6 -0.2(4) . . . . ?
C9 C10 C11 C12 -178.3(3) . . . . ?
C10 C11 C12 C13 -39.0(3) . . . . ?
C10 C11 C12 C19 90.8(3) . . . . ?
C11 C6 C7 C8 -0.9(4) . . . . ?
C11 C12 C13 C14 -42.7(3) . . . . ?
C11 C12 C13 C18 141.5(3) . . . . ?
C11 C12 C19 C20 -43.8(3) . . . . ?
C11 C12 C19 C24 136.6(3) . . . . ?
C12 C13 C14 C15 -176.9(3) . . . . ?
C12 C13 C18 C17 176.9(3) . . . . ?
C12 C19 C20 C21 179.5(3) . . . . ?
C12 C19 C24 C23 -179.7(4) . . . . ?
C13 C12 C19 C20 85.6(3) . . . . ?
C13 C12 C19 C24 -94.0(3) . . . . ?
C13 C14 C15 C16 0.4(6) . . . . ?
C14 C13 C18 C17 1.1(5) . . . . ?
C14 C15 C16 C17 0.2(7) . . . . ?
C15 C16 C17 C18 -0.1(7) . . . . ?
C16 C17 C18 C13 -0.6(6) . . . . ?
C18 C13 C14 C15 -1.0(5) . . . . ?
C19 C12 C13 C14 -171.2(2) . . . . ?
C19 C12 C13 C18 13.0(3) . . . . ?
C19 C20 C21 C22 0.2(5) . . . . ?
C20 C19 C24 C23 0.6(5) . . . . ?
C20 C21 C22 C23 0.6(6) . . . . ?
C21 C22 C23 C24 -0.8(7) . . . . ?
C22 C23 C24 C19 0.2(7) . . . . ?
C24 C19 C20 C21 -0.8(5) . . . . ?
C25 N2 C1 Pd1 10.3(3) . . . . ?
C25 N2 C1 N1 178.1(2) . . . . ?
C25 N2 C3 C2 -177.5(2) . . . . ?
C25 N2 C3 C5 -0.5(4) . . . . ?
C25 C26 C27 C28 0.0(5) . . . . ?
C25 C30 C31 C32 104.7(3) . . . . ?
C25 C30 C31 C38 -127.0(3) . . . . ?
C26 C25 C30 C29 0.2(4) . . . . ?
C26 C25 C30 C31 -179.7(3) . . . . ?
C26 C27 C28 C29 0.1(5) . . . . ?
C27 C28 C29 C30 -0.1(5) . . . . ?
C28 C29 C30 C25 -0.1(5) . . . . ?
C28 C29 C30 C31 179.8(3) . . . . ?
C29 C30 C31 C32 -75.2(4) . . . . ?
C29 C30 C31 C38 53.1(4) . . . . ?
C30 C25 C26 C27 -0.1(4) . . . . ?
C30 C31 C32 C33 30.4(4) . . . . ?
C30 C31 C32 C37 -152.9(3) . . . . ?
C30 C31 C38 C39 -83.4(3) . . . . ?
C30 C31 C38 C43 98.7(3) . . . . ?
C31 C32 C33 C34 176.7(3) . . . . ?
C31 C32 C37 C36 -177.8(3) . . . . ?
C31 C38 C39 C40 180.0(3) . . . . ?
C31 C38 C43 C42 -179.3(3) . . . . ?
C32 C31 C38 C39 47.1(4) . . . . ?
C32 C31 C38 C43 -130.7(3) . . . . ?
C32 C33 C34 C35 0.1(6) . . . . ?
C33 C32 C37 C36 -0.9(5) . . . . ?
C33 C34 C35 C36 0.6(6) . . . . ?
C34 C35 C36 C37 -1.5(5) . . . . ?
C35 C36 C37 C32 1.6(6) . . . . ?
C37 C32 C33 C34 0.0(5) . . . . ?
C38 C31 C32 C33 -99.2(3) . . . . ?
C38 C31 C32 C37 77.5(3) . . . . ?
C38 C39 C40 C41 -0.2(6) . . . . ?
C39 C38 C43 C42 2.7(5) . . . . ?
C39 C40 C41 C42 2.1(7) . . . . ?
C40 C41 C42 C43 -1.5(7) . . . . ?
C41 C42 C43 C38 -0.9(6) . . . . ?
C43 C38 C39 C40 -2.2(5) . . . . ?
C44 C45 C46 Pd1 52.7(3) . . . . ?
C47 Cl2 C47 Cl2 0.000(2) 2_577 . . 2_577 ?
C47 Cl3 C47 Cl3 0.001(1) 2_577 . . 2_577 ?
C47 Cl4 C47 Cl4 0.000(4) 2_577 . . 2_577 ?
C47 Cl5 C47 Cl5 0.000(3) 2_577 . . 2_577 ?
C47 Cl6 C47 Cl6 0.003(3) 2_577 . . 2_577 ?
C48 C49 C50 C48 27(5) . . . 2_567 ?
C50 C48 C49 C50 -23(4) 2_567 . . . ?
C51 C52 C53 C51 25(5) . . . 2_567 ?
C53 C51 C52 C53 -29(5) 2_567 . . . ?
