#------------------------------------------------------------------------------
#$Date: 2024-12-06 20:14:20 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296499 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/72/7717252.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_7717252
loop_
_publ_author_name
'Palio, Lorenzo'
'Bru, Francis'
'Ruggiero, Tommaso'
'Bourda, Laurens'
'Van Hecke, Kristof'
'Cazin, Catherine'
'Nolan, Steven P.'
_publ_section_title
;
 The role of the stabilizing/leaving group in palladium catalysed
 cross-coupling reactions.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18013
_journal_page_last               18020
_journal_paper_doi               10.1039/d4dt02533d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C81 H71 Cl N2 Pd, C H2 Cl2'
_chemical_formula_sum            'C82 H73 Cl3 N2 Pd'
_chemical_formula_weight         1299.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-06-20
_audit_creation_method
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-07-03 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.6950(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7772(2)
_cell_length_b                   17.3254(2)
_cell_length_c                   27.9020(3)
_cell_measurement_reflns_used    59061
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.7910
_cell_measurement_theta_min      2.9680
_cell_volume                     6497.27(14)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  32.00   1.00    1.00    --  -41.53  57.00  60.00  102
  2  ω   -130.00  47.00   1.00    1.00    --  -41.53   0.00   0.00  177
  3  ω      6.00  81.00   1.00    1.00    --   41.53 -99.00 -90.00   75
  4  ω     39.00 114.00   1.00    1.00    --   41.53-150.00 177.00   75
  5  ω     23.00 107.00   1.00    1.83    --  106.03 -94.00 -90.00   84
  6  ω     24.00 159.00   1.00    1.83    --  106.03 -15.00-150.00  135
  7  ω    103.00 178.00   1.00    1.83    --  106.03  77.00  30.00   75
  8  ω    103.00 178.00   1.00    1.83    --  106.03  77.00-120.00   75
  9  ω     23.00 107.00   1.00    1.83    --  106.03 -94.00 -30.00   84
 10  ω     97.00 177.00   1.00    1.83    --  106.03 125.00-180.00   80
 11  ω     33.00 132.00   1.00    1.83    --  106.03 -45.00  90.00   99
 12  ω     33.00 109.00   1.00    1.83    --  106.03-113.00  64.00   76
 13  ω     30.00 134.00   1.00    1.83    --  106.03 -30.00 150.00  104
 14  ω     23.00 107.00   1.00    1.83    --  106.03 -94.00 150.00   84
 15  ω     23.00 107.00   1.00    1.83    --  106.03 -94.00-150.00   84
 16  ω     33.00 132.00   1.00    1.83    --  106.03 -45.00 -90.00   99
 17  ω     23.00 107.00   1.00    1.83    --  106.03 -94.00  90.00   84
 18  ω   -114.00 -13.00   1.00    1.00    --  -41.53 -57.00 -90.00  101
 19  ω   -114.00 -13.00   1.00    1.00    --  -41.53 -57.00 120.00  101
 20  ω   -116.00 -17.00   1.00    1.00    --  -41.53 -37.00 -90.00   99
 21  ω   -114.00 -13.00   1.00    1.00    --  -41.53 -57.00  30.00  101
 22  ω   -114.00 -13.00   1.00    1.00    --  -41.53 -57.00-180.00  101
 23  ω     80.00 178.00   1.00    1.83    --  106.03  45.00-120.00   98
 24  ω     80.00 178.00   1.00    1.83    --  106.03  45.00   0.00   98
 25  ω     78.00 178.00   1.00    1.83    --  106.03  30.00 -30.00  100
 26  ω     77.00 178.00   1.00    1.83    --  106.03  61.00-180.00  101
 27  ω     77.00 178.00   1.00    1.83    --  106.03  61.00  90.00  101
 28  ω     77.00 178.00   1.00    1.83    --  106.03  61.00 150.00  101
 29  ω     77.00 178.00   1.00    1.83    --  106.03  61.00 -90.00  101
 30  ω     77.00 151.00   1.00    1.83    --  106.03  61.00 120.00   74
 31  ω     53.00 178.00   1.00    1.83    --  106.03  15.00  90.00  125
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            121712
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.904
_diffrn_reflns_theta_min         3.023
_exptl_absorpt_coefficient_mu    3.798
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_description       block
_exptl_crystal_F_000             2704
_exptl_crystal_preparation       synthesis
_exptl_crystal_recrystallization_method 'vapour diffusion'
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.755
_refine_diff_density_min         -1.501
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     805
_refine_ls_number_reflns         13090
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0385
_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)+(0.0590P)²+8.5109P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1078
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11902
_reflns_number_total             13090
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02533d2.cif
_cod_data_source_block           tr38_thf_et
_cod_depositor_comments
'Adding full bibliography for 7717248--7717252.cif.'
_cod_database_code               7717252
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.517
_shelx_estimated_absorpt_t_min   0.334
_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
 C72B-C73
 1.475 with sigma of 0.01
 C72A-C71A = C72B-C71B
 1.386 with sigma of 0.01
 C74-C72B = C78-C72B
 2.5 with sigma of 0.02
 C74-C72A = C78-C72A
 2.5 with sigma of 0.02
 C73-C71A = C73-C71B
 2.532 with sigma of 0.02
 C72A-C70 = C72B-C70
 2.416 with sigma of 0.02
3. Restrained planarity
 C73, C74, C78, C72A, C72B
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C72A) \\sim Ueq, Uanis(C72B) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C72A) = Uanis(C72B)
Uanis(C71A) = Uanis(C71B)
5. Others
 Sof(H70C)=Sof(H70D)=Sof(C71B)=Sof(H71B)=Sof(C72B)=Sof(H72B)=1-FVAR(1)
 Sof(H70A)=Sof(H70B)=Sof(C71A)=Sof(H71A)=Sof(C72A)=Sof(H72A)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C10(H10), C23(H23), C43(H43), C56(H56), C71A(H71A), C71B(H71B)
6.b Secondary CH2 refined with riding coordinates:
 C82(H82A,H82B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34),
 C35(H35), C39(H39), C41(H41), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49),
  C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C58(H58), C59(H59),
 C60(H60), C61(H61), C62(H62), C64(H64), C65(H65), C66(H66), C67(H67), C68(H68),
  C75(H75), C77(H77), C72A(H72A), C72B(H72B)
6.d X=CH2 refined with riding coordinates:
 C70(H70A,H70B), C70(H70C,H70D)
6.e Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C69(H69A,H69B,H69C), C79(H79A,H79B,H79C), C80(H80A,H80B,
 H80C), C81(H81A,H81B,H81C)
;
_olex2_exptl_crystal_mounting_method 'mounted on a LithoLoop'
_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
- B-factor correction
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.72060(2) 0.10888(2) 0.40548(2) 0.01610(6) Uani 1 1 d . . . . .
Cl1 Cl 0.64767(5) 0.03018(4) 0.33811(2) 0.03221(15) Uani 1 1 d . . . . .
N1 N 0.70950(14) 0.26565(11) 0.35936(6) 0.0150(4) Uani 1 1 d . . . . .
N2 N 0.55973(14) 0.22467(11) 0.35114(7) 0.0154(4) Uani 1 1 d . . . . .
C1 C 0.65599(17) 0.20585(13) 0.37181(8) 0.0150(4) Uani 1 1 d . . . . .
C2 C 0.64839(17) 0.32073(13) 0.33150(8) 0.0171(4) Uani 1 1 d . . . . .
H2 H 0.669058 0.366853 0.318262 0.020 Uiso 1 1 calc R U . . .
C3 C 0.55449(17) 0.29593(13) 0.32700(8) 0.0175(4) Uani 1 1 d . . . . .
H3 H 0.495735 0.321769 0.310579 0.021 Uiso 1 1 calc R U . . .
C4 C 0.81630(17) 0.27128(13) 0.37594(8) 0.0163(4) Uani 1 1 d . . . . .
C5 C 0.87701(17) 0.22743(13) 0.35225(8) 0.0169(4) Uani 1 1 d . . . . .
C6 C 0.97941(18) 0.23150(14) 0.37040(9) 0.0207(5) Uani 1 1 d . . . . .
H6 H 1.021900 0.201333 0.355274 0.025 Uiso 1 1 calc R U . . .
C7 C 1.02154(18) 0.27851(15) 0.41009(9) 0.0224(5) Uani 1 1 d . . . . .
C8 C 0.95861(18) 0.32253(14) 0.43180(8) 0.0207(5) Uani 1 1 d . . . . .
H8 H 0.986685 0.355046 0.458695 0.025 Uiso 1 1 calc R U . . .
C9 C 0.85578(18) 0.32040(13) 0.41533(8) 0.0183(4) Uani 1 1 d . . . . .
C10 C 0.78805(18) 0.37467(14) 0.43596(8) 0.0192(5) Uani 1 1 d . . . . .
H10 H 0.723258 0.346987 0.432789 0.023 Uiso 1 1 calc R U . . .
C11 C 0.82432(18) 0.39325(13) 0.49046(9) 0.0191(5) Uani 1 1 d . . . . .
C12 C 0.7958(2) 0.34549(15) 0.52506(9) 0.0269(5) Uani 1 1 d . . . . .
H12 H 0.754313 0.302221 0.514316 0.032 Uiso 1 1 calc R U . . .
C13 C 0.8268(2) 0.36005(17) 0.57496(10) 0.0313(6) Uani 1 1 d . . . . .
H13 H 0.806495 0.326874 0.598037 0.038 Uiso 1 1 calc R U . . .
C14 C 0.8874(2) 0.42285(16) 0.59124(9) 0.0286(6) Uani 1 1 d . . . . .
H14 H 0.909776 0.432448 0.625406 0.034 Uiso 1 1 calc R U . . .
C15 C 0.9148(2) 0.47135(15) 0.55719(9) 0.0259(5) Uani 1 1 d . . . . .
H15 H 0.955702 0.514842 0.568108 0.031 Uiso 1 1 calc R U . . .
C16 C 0.88326(18) 0.45723(14) 0.50710(9) 0.0219(5) Uani 1 1 d . . . . .
H16 H 0.902034 0.491441 0.484121 0.026 Uiso 1 1 calc R U . . .
C17 C 0.76549(18) 0.44731(14) 0.40432(8) 0.0210(5) Uani 1 1 d . . . . .
C18 C 0.6834(2) 0.49154(16) 0.40823(9) 0.0274(5) Uani 1 1 d . . . . .
H18 H 0.646435 0.478494 0.432079 0.033 Uiso 1 1 calc R U . . .
C19 C 0.6551(2) 0.55405(18) 0.37791(11) 0.0351(6) Uani 1 1 d . . . . .
H19 H 0.598155 0.583184 0.380678 0.042 Uiso 1 1 calc R U . . .
C20 C 0.7089(2) 0.57488(18) 0.34336(10) 0.0353(6) Uani 1 1 d . . . . .
H20 H 0.688732 0.617633 0.322197 0.042 Uiso 1 1 calc R U . . .
C21 C 0.7921(2) 0.53277(16) 0.34012(10) 0.0308(6) Uani 1 1 d . . . . .
H21 H 0.830486 0.547361 0.317175 0.037 Uiso 1 1 calc R U . . .
C22 C 0.8201(2) 0.46918(15) 0.37020(9) 0.0248(5) Uani 1 1 d . . . . .
H22 H 0.877170 0.440268 0.367433 0.030 Uiso 1 1 calc R U . . .
C23 C 0.83078(17) 0.18563(13) 0.30471(8) 0.0171(4) Uani 1 1 d . . . . .
H23 H 0.773456 0.154753 0.310910 0.021 Uiso 1 1 calc R U . . .
C24 C 0.78908(17) 0.24456(14) 0.26486(8) 0.0184(4) Uani 1 1 d . . . . .
C25 C 0.8293(2) 0.31836(15) 0.26440(9) 0.0254(5) Uani 1 1 d . . . . .
H25 H 0.883703 0.333338 0.289948 0.030 Uiso 1 1 calc R U . . .
C26 C 0.7908(2) 0.37028(16) 0.22710(10) 0.0311(6) Uani 1 1 d . . . . .
H26 H 0.818093 0.420729 0.227673 0.037 Uiso 1 1 calc R U . . .
C27 C 0.7131(2) 0.34872(17) 0.18917(10) 0.0303(6) Uani 1 1 d . . . . .
H27 H 0.688146 0.383567 0.163084 0.036 Uiso 1 1 calc R U . . .
C28 C 0.6720(2) 0.27609(17) 0.18950(9) 0.0280(6) Uani 1 1 d . . . . .
H28 H 0.617994 0.261214 0.163681 0.034 Uiso 1 1 calc R U . . .
C29 C 0.70880(19) 0.22471(15) 0.22721(9) 0.0235(5) Uani 1 1 d . . . . .
H29 H 0.678828 0.175349 0.227340 0.028 Uiso 1 1 calc R U . . .
C30 C 0.90102(18) 0.12983(14) 0.28691(8) 0.0199(5) Uani 1 1 d . . . . .
C31 C 0.97196(19) 0.15611(15) 0.26190(9) 0.0244(5) Uani 1 1 d . . . . .
H31 H 0.977964 0.209831 0.256358 0.029 Uiso 1 1 calc R U . . .
C32 C 1.0338(2) 0.10433(17) 0.24507(10) 0.0307(6) Uani 1 1 d . . . . .
H32 H 1.081942 0.122875 0.228199 0.037 Uiso 1 1 calc R U . . .
C33 C 1.0258(2) 0.02628(18) 0.25266(10) 0.0329(6) Uani 1 1 d . . . . .
H33 H 1.068114 -0.008992 0.241014 0.040 Uiso 1 1 calc R U . . .
C34 C 0.9553(2) -0.00056(16) 0.27747(10) 0.0318(6) Uani 1 1 d . . . . .
H34 H 0.949534 -0.054368 0.282764 0.038 Uiso 1 1 calc R U . . .
C35 C 0.89328(19) 0.05098(15) 0.29459(9) 0.0241(5) Uani 1 1 d . . . . .
H35 H 0.845436 0.032224 0.311588 0.029 Uiso 1 1 calc R U . . .
C36 C 1.13277(19) 0.28302(17) 0.42791(10) 0.0307(6) Uani 1 1 d . . . . .
H36A H 1.152046 0.336317 0.437219 0.046 Uiso 1 1 calc R U . . .
H36B H 1.164998 0.266446 0.401632 0.046 Uiso 1 1 calc R U . . .
H36C H 1.153657 0.249225 0.456486 0.046 Uiso 1 1 calc R U . . .
C37 C 0.47298(17) 0.18486(13) 0.36005(8) 0.0166(4) Uani 1 1 d . . . . .
C38 C 0.40954(18) 0.14469(14) 0.32171(8) 0.0186(5) Uani 1 1 d . . . . .
C39 C 0.32559(18) 0.10957(14) 0.33152(9) 0.0207(5) Uani 1 1 d . . . . .
H39 H 0.283132 0.081092 0.306218 0.025 Uiso 1 1 calc R U . . .
C40 C 0.30153(18) 0.11486(14) 0.37765(9) 0.0199(5) Uani 1 1 d . . . . .
C41 C 0.36453(18) 0.15624(14) 0.41412(8) 0.0193(5) Uani 1 1 d . . . . .
H41 H 0.348347 0.160785 0.445384 0.023 Uiso 1 1 calc R U . . .
C42 C 0.45108(17) 0.19157(13) 0.40658(8) 0.0176(4) Uani 1 1 d . . . . .
C43 C 0.42813(18) 0.14548(14) 0.26964(8) 0.0195(5) Uani 1 1 d . . . . .
H43 H 0.501804 0.142810 0.272926 0.023 Uiso 1 1 calc R U . . .
C44 C 0.38309(19) 0.07714(15) 0.23760(8) 0.0235(5) Uani 1 1 d . . . . .
C45 C 0.2853(2) 0.07971(19) 0.21010(10) 0.0312(6) Uani 1 1 d . . . . .
H45 H 0.245467 0.123977 0.211812 0.037 Uiso 1 1 calc R U . . .
C46 C 0.2455(2) 0.0178(2) 0.18016(10) 0.0380(7) Uani 1 1 d . . . . .
H46 H 0.178155 0.019536 0.162608 0.046 Uiso 1 1 calc R U . . .
C47 C 0.3026(3) -0.04525(19) 0.17584(10) 0.0413(8) Uani 1 1 d . . . . .
H47 H 0.275576 -0.086789 0.154898 0.050 Uiso 1 1 calc R U . . .
C48 C 0.4001(3) -0.04809(18) 0.20222(11) 0.0438(8) Uani 1 1 d . . . . .
H48 H 0.440427 -0.091539 0.199204 0.053 Uiso 1 1 calc R U . . .
C49 C 0.4395(2) 0.01283(17) 0.23330(10) 0.0340(6) Uani 1 1 d . . . . .
H49 H 0.506107 0.009871 0.251741 0.041 Uiso 1 1 calc R U . . .
C50 C 0.39289(18) 0.22108(15) 0.24294(8) 0.0218(5) Uani 1 1 d . . . . .
C51 C 0.3247(2) 0.27068(17) 0.25691(10) 0.0305(6) Uani 1 1 d . . . . .
H51 H 0.295505 0.257228 0.283615 0.037 Uiso 1 1 calc R U . . .
C52 C 0.2988(2) 0.33987(19) 0.23204(11) 0.0376(7) Uani 1 1 d . . . . .
H52 H 0.253413 0.373933 0.242417 0.045 Uiso 1 1 calc R U . . .
C53 C 0.3385(2) 0.35928(18) 0.19252(11) 0.0384(7) Uani 1 1 d . . . . .
H53 H 0.320617 0.406547 0.175630 0.046 Uiso 1 1 calc R U . . .
C54 C 0.4045(2) 0.30980(18) 0.17755(10) 0.0367(7) Uani 1 1 d . . . . .
H54 H 0.431564 0.322799 0.150087 0.044 Uiso 1 1 calc R U . . .
C55 C 0.4315(2) 0.24112(16) 0.20246(9) 0.0290(6) Uani 1 1 d . . . . .
H55 H 0.476761 0.207327 0.191804 0.035 Uiso 1 1 calc R U . . .
C56 C 0.51454(17) 0.23876(14) 0.44811(8) 0.0180(4) Uani 1 1 d . . . . .
H56 H 0.575081 0.254899 0.436415 0.022 Uiso 1 1 calc R U . . .
C57 C 0.55164(17) 0.19251(15) 0.49522(9) 0.0205(5) Uani 1 1 d . . . . .
C58 C 0.55707(18) 0.11223(14) 0.49506(9) 0.0225(5) Uani 1 1 d . . . . .
H58 H 0.534547 0.084826 0.465190 0.027 Uiso 1 1 calc R U . . .
C59 C 0.5952(2) 0.07164(16) 0.53826(10) 0.0275(5) Uani 1 1 d . . . . .
H59 H 0.596887 0.016836 0.537696 0.033 Uiso 1 1 calc R U . . .
C60 C 0.6305(2) 0.11022(17) 0.58167(10) 0.0340(6) Uani 1 1 d . . . . .
H60 H 0.655639 0.082332 0.611093 0.041 Uiso 1 1 calc R U . . .
C61 C 0.6289(2) 0.19034(18) 0.58206(10) 0.0351(6) Uani 1 1 d . . . . .
H61 H 0.655333 0.217525 0.611622 0.042 Uiso 1 1 calc R U . . .
C62 C 0.5890(2) 0.23081(16) 0.53937(9) 0.0272(5) Uani 1 1 d . . . . .
H62 H 0.586979 0.285596 0.540239 0.033 Uiso 1 1 calc R U . . .
C63 C 0.46004(17) 0.31284(14) 0.45577(8) 0.0193(5) Uani 1 1 d . . . . .
C64 C 0.39332(19) 0.31669(15) 0.48681(10) 0.0264(5) Uani 1 1 d . . . . .
H64 H 0.381607 0.272127 0.504561 0.032 Uiso 1 1 calc R U . . .
C65 C 0.3438(2) 0.38516(17) 0.49201(11) 0.0319(6) Uani 1 1 d . . . . .
H65 H 0.298717 0.386994 0.513305 0.038 Uiso 1 1 calc R U . . .
C66 C 0.3599(2) 0.45065(16) 0.46634(11) 0.0319(6) Uani 1 1 d . . . . .
H66 H 0.325290 0.497116 0.469583 0.038 Uiso 1 1 calc R U . . .
C67 C 0.4269(2) 0.44779(16) 0.43591(10) 0.0322(6) Uani 1 1 d . . . . .
H67 H 0.439333 0.492709 0.418679 0.039 Uiso 1 1 calc R U . . .
C68 C 0.4758(2) 0.37942(15) 0.43056(9) 0.0263(5) Uani 1 1 d . . . . .
H68 H 0.520891 0.377981 0.409276 0.032 Uiso 1 1 calc R U . . .
C69 C 0.20894(18) 0.07664(15) 0.38706(9) 0.0236(5) Uani 1 1 d . . . . .
H69A H 0.223955 0.023026 0.397243 0.035 Uiso 1 1 calc R U . . .
H69B H 0.156624 0.077596 0.356929 0.035 Uiso 1 1 calc R U . . .
H69C H 0.186173 0.104495 0.413126 0.035 Uiso 1 1 calc R U . . .
C70 C 0.8024(2) 0.15529(15) 0.47183(9) 0.0251(5) Uani 1 1 d D . . . .
H70A H 0.830156 0.179591 0.447425 0.030 Uiso 0.635(4) 1 calc R U P A 1
H70B H 0.773377 0.185631 0.493375 0.030 Uiso 0.635(4) 1 calc R U P A 1
H70C H 0.734528 0.150538 0.473590 0.030 Uiso 0.365(4) 1 calc R U P A 2
H70D H 0.834520 0.204033 0.477064 0.030 Uiso 0.365(4) 1 calc R U P A 2
C73 C 0.8472(2) -0.05671(15) 0.44459(6) 0.0293(6) Uani 1 1 d D . . . .
C74 C 0.9373(2) -0.08401(18) 0.43497(9) 0.0309(6) Uani 1 1 d D . . . .
C75 C 0.9546(2) -0.16329(18) 0.43502(9) 0.0292(6) Uani 1 1 d . . . . .
H75 H 1.017254 -0.181081 0.430572 0.035 Uiso 1 1 calc R U . . .
C76 C 0.8847(2) -0.21669(16) 0.44125(9) 0.0275(5) Uani 1 1 d . . . . .
C77 C 0.7943(2) -0.18894(16) 0.44814(10) 0.0297(6) Uani 1 1 d . . . . .
H77 H 0.744269 -0.224907 0.451634 0.036 Uiso 1 1 calc R U . . .
C78 C 0.7742(2) -0.11077(15) 0.45014(10) 0.0290(6) Uani 1 1 d D . . . .
C79 C 0.6742(3) -0.0866(2) 0.45805(13) 0.0461(8) Uani 1 1 d . . . . .
H79A H 0.630204 -0.131641 0.454894 0.069 Uiso 1 1 calc R U . . .
H79B H 0.645170 -0.047895 0.433419 0.069 Uiso 1 1 calc R U . . .
H79C H 0.681847 -0.064442 0.490990 0.069 Uiso 1 1 calc R U . . .
C80 C 1.0186(3) -0.0313(2) 0.42548(12) 0.0491(9) Uani 1 1 d . . . . .
H80A H 1.077465 -0.062013 0.423718 0.074 Uiso 1 1 calc R U . . .
H80B H 1.035984 0.006279 0.452265 0.074 Uiso 1 1 calc R U . . .
H80C H 0.995141 -0.003972 0.394334 0.074 Uiso 1 1 calc R U . . .
C81 C 0.9021(3) -0.30238(18) 0.43901(11) 0.0418(7) Uani 1 1 d . . . . .
H81A H 0.874698 -0.328391 0.464293 0.063 Uiso 1 1 calc R U . . .
H81B H 0.973724 -0.312528 0.444753 0.063 Uiso 1 1 calc R U . . .
H81C H 0.869229 -0.321933 0.406545 0.063 Uiso 1 1 calc R U . . .
C71A C 0.8042(3) 0.0709(2) 0.47626(13) 0.0243(7) Uani 0.635(4) 1 d D . P A 1
H71A H 0.769869 0.044635 0.499855 0.029 Uiso 0.635(4) 1 calc R U P A 1
C72A C 0.8464(3) 0.0284(2) 0.44477(13) 0.0223(8) Uani 0.635(4) 1 d D U P A 1
H72A H 0.876484 0.054967 0.422024 0.027 Uiso 0.635(4) 1 calc R U P A 1
C71B C 0.8535(5) 0.0922(4) 0.4618(2) 0.0243(7) Uani 0.365(4) 1 d D . P A 2
H71B H 0.920438 0.098435 0.453951 0.029 Uiso 0.365(4) 1 calc R U P A 2
C72B C 0.8043(5) 0.0213(3) 0.4543(2) 0.0223(8) Uani 0.365(4) 1 d D U P A 2
H72B H 0.735854 0.021813 0.455363 0.027 Uiso 0.365(4) 1 calc R U P A 2
Cl2 Cl 0.57944(9) 0.73900(6) 0.37018(4) 0.0682(3) Uani 1 1 d . . . . .
Cl3 Cl 0.44982(9) 0.83659(7) 0.30091(3) 0.0701(3) Uani 1 1 d . . . . .
C82 C 0.5499(3) 0.8349(2) 0.35120(16) 0.0583(10) Uani 1 1 d . . . . .
H82A H 0.533011 0.864549 0.378583 0.070 Uiso 1 1 calc R U . . .
H82B H 0.608329 0.859557 0.342316 0.070 Uiso 1 1 calc R U . . .
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 -4 -7 0.1175
7 4 7 0.1175
7 -4 -13 0.1488
-7 4 13 0.1488
2 5 -16 0.1222
-2 -5 16 0.1222
0 10 -8 0.1100
0 -10 8 0.1100
-9 -1 1 0.1394
9 1 -1 0.1394
-1 11 -1 0.1016
1 -11 1 0.1016
5 9 -1 0.1161
-5 -9 1 0.1161
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 92.46(6) . . ?
C1 Pd1 C70 100.74(9) . . ?
C1 Pd1 C71A 140.04(12) . . ?
C1 Pd1 C72A 157.98(12) . . ?
C1 Pd1 C71B 131.59(18) . . ?
C1 Pd1 C72B 167.81(15) . . ?
C70 Pd1 Cl1 166.75(7) . . ?
C70 Pd1 C71A 40.25(13) . . ?
C70 Pd1 C72A 67.14(11) . . ?
C70 Pd1 C71B 37.3(2) . . ?
C70 Pd1 C72B 67.07(15) . . ?
C71A Pd1 Cl1 126.90(11) . . ?
C71A Pd1 C72A 35.55(13) . . ?
C72A Pd1 Cl1 99.98(9) . . ?
C71B Pd1 Cl1 130.42(18) . . ?
C71B Pd1 C72B 37.48(19) . . ?
C72B Pd1 Cl1 99.73(14) . . ?
C1 N1 C2 111.70(19) . . ?
C1 N1 C4 122.71(19) . . ?
C2 N1 C4 125.52(19) . . ?
C1 N2 C3 110.89(18) . . ?
C1 N2 C37 125.16(19) . . ?
C3 N2 C37 123.04(19) . . ?
N1 C1 Pd1 122.74(16) . . ?
N1 C1 N2 103.94(18) . . ?
N2 C1 Pd1 132.79(16) . . ?
N1 C2 H2 126.7 . . ?
C3 C2 N1 106.6(2) . . ?
C3 C2 H2 126.7 . . ?
N2 C3 H3 126.6 . . ?
C2 C3 N2 106.9(2) . . ?
C2 C3 H3 126.6 . . ?
C5 C4 N1 119.0(2) . . ?
C5 C4 C9 122.1(2) . . ?
C9 C4 N1 119.0(2) . . ?
C4 C5 C23 119.4(2) . . ?
C6 C5 C4 117.6(2) . . ?
C6 C5 C23 122.5(2) . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 122.0(2) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C36 120.6(2) . . ?
C8 C7 C6 118.4(2) . . ?
C8 C7 C36 121.0(2) . . ?
C7 C8 H8 119.0 . . ?
C7 C8 C9 122.0(2) . . ?
C9 C8 H8 119.0 . . ?
C4 C9 C10 120.4(2) . . ?
C8 C9 C4 117.8(2) . . ?
C8 C9 C10 121.5(2) . . ?
C9 C10 H10 106.2 . . ?
C9 C10 C11 114.4(2) . . ?
C9 C10 C17 110.70(19) . . ?
C11 C10 H10 106.2 . . ?
C11 C10 C17 112.45(19) . . ?
C17 C10 H10 106.2 . . ?
C12 C11 C10 119.0(2) . . ?
C16 C11 C10 122.6(2) . . ?
C16 C11 C12 118.3(2) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.1(2) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.2(2) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.8(2) . . ?
C16 C15 H15 119.6 . . ?
C11 C16 H16 119.8 . . ?
C15 C16 C11 120.4(2) . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C10 118.3(2) . . ?
C22 C17 C10 123.2(2) . . ?
C22 C17 C18 118.4(2) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.7(3) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.2(3) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C17 C22 H22 119.6 . . ?
C21 C22 C17 120.7(2) . . ?
C21 C22 H22 119.6 . . ?
C5 C23 H23 107.4 . . ?
C5 C23 C24 109.58(19) . . ?
C5 C23 C30 114.27(19) . . ?
C24 C23 H23 107.4 . . ?
C24 C23 C30 110.54(18) . . ?
C30 C23 H23 107.4 . . ?
C25 C24 C23 122.2(2) . . ?
C29 C24 C23 119.6(2) . . ?
C29 C24 C25 118.1(2) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.9(2) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(3) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.4(2) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.5(2) . . ?
C29 C28 H28 119.7 . . ?
C24 C29 H29 119.6 . . ?
C28 C29 C24 120.8(2) . . ?
C28 C29 H29 119.6 . . ?
C31 C30 C23 121.3(2) . . ?
C35 C30 C23 119.8(2) . . ?
C35 C30 C31 118.9(2) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.5(2) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.5(3) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.6(3) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.3(3) . . ?
C35 C34 H34 119.8 . . ?
C30 C35 C34 120.3(2) . . ?
C30 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C7 C36 H36A 109.5 . . ?
C7 C36 H36B 109.5 . . ?
C7 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 N2 120.20(19) . . ?
C42 C37 N2 118.3(2) . . ?
C42 C37 C38 121.4(2) . . ?
C37 C38 C43 120.8(2) . . ?
C39 C38 C37 118.2(2) . . ?
C39 C38 C43 120.8(2) . . ?
C38 C39 H39 119.0 . . ?
C38 C39 C40 121.9(2) . . ?
C40 C39 H39 119.0 . . ?
C39 C40 C69 120.7(2) . . ?
C41 C40 C39 118.2(2) . . ?
C41 C40 C69 121.1(2) . . ?
C40 C41 H41 118.8 . . ?
C40 C41 C42 122.3(2) . . ?
C42 C41 H41 118.8 . . ?
C37 C42 C56 122.9(2) . . ?
C41 C42 C37 117.9(2) . . ?
C41 C42 C56 119.1(2) . . ?
C38 C43 H43 106.9 . . ?
C38 C43 C44 114.64(19) . . ?
C38 C43 C50 111.60(19) . . ?
C44 C43 H43 106.9 . . ?
C44 C43 C50 109.44(19) . . ?
C50 C43 H43 106.9 . . ?
C45 C44 C43 121.0(2) . . ?
C49 C44 C43 120.8(2) . . ?
C49 C44 C45 118.2(2) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.6(3) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.6(3) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 120.3 . . ?
C46 C47 C48 119.4(3) . . ?
C48 C47 H47 120.3 . . ?
C47 C48 H48 119.9 . . ?
C47 C48 C49 120.1(3) . . ?
C49 C48 H48 119.9 . . ?
C44 C49 C48 121.0(3) . . ?
C44 C49 H49 119.5 . . ?
C48 C49 H49 119.5 . . ?
C51 C50 C43 123.6(2) . . ?
C51 C50 C55 118.3(2) . . ?
C55 C50 C43 118.1(2) . . ?
C50 C51 H51 119.8 . . ?
C50 C51 C52 120.5(3) . . ?
C52 C51 H51 119.8 . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.4(3) . . ?
C53 C52 H52 119.8 . . ?
C52 C53 H53 120.2 . . ?
C52 C53 C54 119.7(3) . . ?
C54 C53 H53 120.2 . . ?
C53 C54 H54 119.9 . . ?
C53 C54 C55 120.2(3) . . ?
C55 C54 H54 119.9 . . ?
C50 C55 H55 119.6 . . ?
C54 C55 C50 120.8(3) . . ?
C54 C55 H55 119.6 . . ?
C42 C56 H56 106.4 . . ?
C42 C56 C57 113.56(19) . . ?
C57 C56 H56 106.4 . . ?
C63 C56 C42 109.84(19) . . ?
C63 C56 H56 106.4 . . ?
C63 C56 C57 113.73(19) . . ?
C58 C57 C56 121.9(2) . . ?
C58 C57 C62 117.9(2) . . ?
C62 C57 C56 119.9(2) . . ?
C57 C58 H58 119.6 . . ?
C57 C58 C59 120.7(2) . . ?
C59 C58 H58 119.6 . . ?
C58 C59 H59 119.7 . . ?
C60 C59 C58 120.6(3) . . ?
C60 C59 H59 119.7 . . ?
C59 C60 H60 120.3 . . ?
C59 C60 C61 119.3(3) . . ?
C61 C60 H60 120.3 . . ?
C60 C61 H61 119.9 . . ?
C62 C61 C60 120.2(3) . . ?
C62 C61 H61 119.9 . . ?
C57 C62 H62 119.4 . . ?
C61 C62 C57 121.2(3) . . ?
C61 C62 H62 119.4 . . ?
C64 C63 C56 122.6(2) . . ?
C68 C63 C56 119.4(2) . . ?
C68 C63 C64 118.1(2) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 C63 120.7(3) . . ?
C65 C64 H64 119.7 . . ?
C64 C65 H65 119.8 . . ?
C66 C65 C64 120.4(3) . . ?
C66 C65 H65 119.8 . . ?
C65 C66 H66 120.3 . . ?
C65 C66 C67 119.4(3) . . ?
C67 C66 H66 120.3 . . ?
C66 C67 H67 120.0 . . ?
C66 C67 C68 120.1(3) . . ?
C68 C67 H67 120.0 . . ?
C63 C68 H68 119.3 . . ?
C67 C68 C63 121.4(3) . . ?
C67 C68 H68 119.3 . . ?
C40 C69 H69A 109.5 . . ?
C40 C69 H69B 109.5 . . ?
C40 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
Pd1 C70 H70A 76.2 . . ?
Pd1 C70 H70B 123.4 . . ?
Pd1 C70 H70C 70.7 . . ?
Pd1 C70 H70D 128.0 . . ?
H70A C70 H70B 120.0 . . ?
H70C C70 H70D 120.0 . . ?
C71A C70 Pd1 71.89(17) . . ?
C71A C70 H70A 120.0 . . ?
C71A C70 H70B 120.0 . . ?
C71B C70 Pd1 73.4(3) . . ?
C71B C70 H70C 120.0 . . ?
C71B C70 H70D 120.0 . . ?
C74 C73 C72A 110.1(3) . . ?
C74 C73 C72B 136.4(4) . . ?
C78 C73 C74 118.6(2) . . ?
C78 C73 C72A 131.2(3) . . ?
C78 C73 C72B 104.9(3) . . ?
C73 C74 C80 123.2(3) . . ?
C75 C74 C73 119.3(3) . . ?
C75 C74 C80 117.5(3) . . ?
C74 C75 H75 118.7 . . ?
C76 C75 C74 122.6(3) . . ?
C76 C75 H75 118.7 . . ?
C75 C76 C77 117.4(3) . . ?
C75 C76 C81 122.4(3) . . ?
C77 C76 C81 120.2(3) . . ?
C76 C77 H77 118.7 . . ?
C78 C77 C76 122.5(3) . . ?
C78 C77 H77 118.7 . . ?
C73 C78 C79 122.1(3) . . ?
C77 C78 C73 119.5(3) . . ?
C77 C78 C79 118.4(3) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C74 C80 H80A 109.5 . . ?
C74 C80 H80B 109.5 . . ?
C74 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C76 C81 H81A 109.5 . . ?
C76 C81 H81B 109.5 . . ?
C76 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
Pd1 C71A H71A 120.4 . . ?
C70 C71A Pd1 67.86(17) . . ?
C70 C71A H71A 120.4 . . ?
C72A C71A Pd1 78.1(2) . . ?
C72A C71A C70 118.9(3) . . ?
C72A C71A H71A 120.4 . . ?
Pd1 C72A H72A 77.4 . . ?
C73 C72A Pd1 127.5(2) . . ?
C73 C72A H72A 118.5 . . ?
C71A C72A Pd1 66.4(2) . . ?
C71A C72A C73 123.0(4) . . ?
C71A C72A H72A 118.5 . . ?
Pd1 C71B H71B 120.2 . . ?
C70 C71B Pd1 69.4(3) . . ?
C70 C71B H71B 120.2 . . ?
C70 C71B C72B 118.8(6) . . ?
C72B C71B Pd1 72.6(3) . . ?
C72B C71B H71B 120.2 . . ?
Pd1 C72B H72B 67.8 . . ?
C73 C72B Pd1 132.5(3) . . ?
C73 C72B H72B 116.1 . . ?
C71B C72B Pd1 69.9(3) . . ?
C71B C72B C73 127.8(6) . . ?
C71B C72B H72B 116.1 . . ?
Cl2 C82 H82A 109.6 . . ?
Cl2 C82 H82B 109.6 . . ?
Cl3 C82 Cl2 110.4(2) . . ?
Cl3 C82 H82A 109.6 . . ?
Cl3 C82 H82B 109.6 . . ?
H82A C82 H82B 108.1 . . ?
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 2.3605(6) . ?
Pd1 C1 2.032(2) . ?
Pd1 C70 2.104(2) . ?
Pd1 C71A 2.159(4) . ?
Pd1 C72A 2.305(4) . ?
Pd1 C71B 2.154(6) . ?
Pd1 C72B 2.190(5) . ?
N1 C1 1.360(3) . ?
N1 C2 1.391(3) . ?
N1 C4 1.445(3) . ?
N2 C1 1.364(3) . ?
N2 C3 1.401(3) . ?
N2 C37 1.448(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.343(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(3) . ?
C4 C9 1.402(3) . ?
C5 C6 1.392(3) . ?
C5 C23 1.522(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.394(3) . ?
C7 C8 1.390(3) . ?
C7 C36 1.506(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(3) . ?
C9 C10 1.524(3) . ?
C10 H10 1.0000 . ?
C10 C11 1.527(3) . ?
C10 C17 1.529(3) . ?
C11 C12 1.392(3) . ?
C11 C16 1.392(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(4) . ?
C17 C22 1.389(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.378(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(4) . ?
C22 H22 0.9500 . ?
C23 H23 1.0000 . ?
C23 C24 1.526(3) . ?
C23 C30 1.526(3) . ?
C24 C25 1.395(4) . ?
C24 C29 1.391(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.390(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.381(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.396(3) . ?
C30 C35 1.391(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.388(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.377(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.390(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.391(4) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.408(3) . ?
C37 C42 1.401(3) . ?
C38 C39 1.386(3) . ?
C38 C43 1.530(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.401(3) . ?
C40 C41 1.384(3) . ?
C40 C69 1.511(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.397(3) . ?
C42 C56 1.526(3) . ?
C43 H43 1.0000 . ?
C43 C44 1.530(3) . ?
C43 C50 1.532(3) . ?
C44 C45 1.398(4) . ?
C44 C49 1.379(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.395(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.367(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.384(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.397(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.391(4) . ?
C50 C55 1.394(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.392(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.376(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.379(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.387(4) . ?
C55 H55 0.9500 . ?
C56 H56 1.0000 . ?
C56 C57 1.528(3) . ?
C56 C63 1.526(3) . ?
C57 C58 1.393(4) . ?
C57 C62 1.394(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.395(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.375(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.388(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.388(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.396(3) . ?
C63 C68 1.393(4) . ?
C64 H64 0.9500 . ?
C64 C65 1.392(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.385(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.386(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.387(4) . ?
C68 H68 0.9500 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9500 . ?
C70 H70B 0.9500 . ?
C70 H70C 0.9500 . ?
C70 H70D 0.9500 . ?
C70 C71A 1.467(5) . ?
C70 C71B 1.362(7) . ?
C73 C74 1.408(4) . ?
C73 C78 1.407(4) . ?
C73 C72A 1.475(5) . ?
C73 C72B 1.523(6) . ?
C74 C75 1.394(4) . ?
C74 C80 1.514(4) . ?
C75 H75 0.9500 . ?
C75 C76 1.373(4) . ?
C76 C77 1.388(4) . ?
C76 C81 1.507(4) . ?
C77 H77 0.9500 . ?
C77 C78 1.386(4) . ?
C78 C79 1.503(4) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C71A H71A 1.0000 . ?
C71A C72A 1.370(5) . ?
C72A H72A 0.9500 . ?
C71B H71B 1.0000 . ?
C71B C72B 1.396(7) . ?
C72B H72B 0.9500 . ?
Cl2 C82 1.764(4) . ?
Cl3 C82 1.738(4) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
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 C70 C71A C72A 61.3(3) . . . . ?
Pd1 C70 C71B C72B -55.2(5) . . . . ?
Pd1 C71A C72A C73 -120.5(3) . . . . ?
Pd1 C71B C72B C73 128.8(5) . . . . ?
N1 C2 C3 N2 -1.6(2) . . . . ?
N1 C4 C5 C6 -177.3(2) . . . . ?
N1 C4 C5 C23 10.1(3) . . . . ?
N1 C4 C9 C8 177.6(2) . . . . ?
N1 C4 C9 C10 -7.9(3) . . . . ?
N2 C37 C38 C39 -177.9(2) . . . . ?
N2 C37 C38 C43 -2.9(3) . . . . ?
N2 C37 C42 C41 176.8(2) . . . . ?
N2 C37 C42 C56 -0.1(3) . . . . ?
C1 N1 C2 C3 1.1(2) . . . . ?
C1 N1 C4 C5 79.0(3) . . . . ?
C1 N1 C4 C9 -100.9(3) . . . . ?
C1 N2 C3 C2 1.7(2) . . . . ?
C1 N2 C37 C38 -114.9(2) . . . . ?
C1 N2 C37 C42 69.1(3) . . . . ?
C2 N1 C1 Pd1 172.62(15) . . . . ?
C2 N1 C1 N2 0.0(2) . . . . ?
C2 N1 C4 C5 -104.5(3) . . . . ?
C2 N1 C4 C9 75.6(3) . . . . ?
C3 N2 C1 Pd1 -172.57(16) . . . . ?
C3 N2 C1 N1 -1.0(2) . . . . ?
C3 N2 C37 C38 77.1(3) . . . . ?
C3 N2 C37 C42 -99.0(3) . . . . ?
C4 N1 C1 Pd1 -10.4(3) . . . . ?
C4 N1 C1 N2 176.92(18) . . . . ?
C4 N1 C2 C3 -175.8(2) . . . . ?
C4 C5 C6 C7 -1.3(3) . . . . ?
C4 C5 C23 C24 64.6(3) . . . . ?
C4 C5 C23 C30 -170.7(2) . . . . ?
C4 C9 C10 C11 150.8(2) . . . . ?
C4 C9 C10 C17 -81.0(3) . . . . ?
C5 C4 C9 C8 -2.3(3) . . . . ?
C5 C4 C9 C10 172.3(2) . . . . ?
C5 C6 C7 C8 -0.2(4) . . . . ?
C5 C6 C7 C36 -178.4(2) . . . . ?
C5 C23 C24 C25 28.9(3) . . . . ?
C5 C23 C24 C29 -151.7(2) . . . . ?
C5 C23 C30 C31 -79.8(3) . . . . ?
C5 C23 C30 C35 101.7(3) . . . . ?
C6 C5 C23 C24 -107.6(2) . . . . ?
C6 C5 C23 C30 17.1(3) . . . . ?
C6 C7 C8 C9 0.5(4) . . . . ?
C7 C8 C9 C4 0.7(4) . . . . ?
C7 C8 C9 C10 -173.8(2) . . . . ?
C8 C9 C10 C11 -34.9(3) . . . . ?
C8 C9 C10 C17 93.4(3) . . . . ?
C9 C4 C5 C6 2.6(3) . . . . ?
C9 C4 C5 C23 -170.0(2) . . . . ?
C9 C10 C11 C12 -88.9(3) . . . . ?
C9 C10 C11 C16 92.5(3) . . . . ?
C9 C10 C17 C18 160.9(2) . . . . ?
C9 C10 C17 C22 -15.8(3) . . . . ?
C10 C11 C12 C13 -180.0(2) . . . . ?
C10 C11 C16 C15 -179.6(2) . . . . ?
C10 C17 C18 C19 -174.9(2) . . . . ?
C10 C17 C22 C21 175.5(2) . . . . ?
C11 C10 C17 C18 -69.8(3) . . . . ?
C11 C10 C17 C22 113.5(3) . . . . ?
C11 C12 C13 C14 -0.1(4) . . . . ?
C12 C11 C16 C15 1.8(4) . . . . ?
C12 C13 C14 C15 1.2(4) . . . . ?
C13 C14 C15 C16 -0.7(4) . . . . ?
C14 C15 C16 C11 -0.8(4) . . . . ?
C16 C11 C12 C13 -1.4(4) . . . . ?
C17 C10 C11 C12 143.7(2) . . . . ?
C17 C10 C11 C16 -34.8(3) . . . . ?
C17 C18 C19 C20 -1.0(5) . . . . ?
C18 C17 C22 C21 -1.2(4) . . . . ?
C18 C19 C20 C21 -0.8(5) . . . . ?
C19 C20 C21 C22 1.6(4) . . . . ?
C20 C21 C22 C17 -0.6(4) . . . . ?
C22 C17 C18 C19 2.0(4) . . . . ?
C23 C5 C6 C7 171.0(2) . . . . ?
C23 C24 C25 C26 178.8(2) . . . . ?
C23 C24 C29 C28 -177.5(2) . . . . ?
C23 C30 C31 C32 -178.6(2) . . . . ?
C23 C30 C35 C34 178.5(2) . . . . ?
C24 C23 C30 C31 44.4(3) . . . . ?
C24 C23 C30 C35 -134.1(2) . . . . ?
C24 C25 C26 C27 -1.4(4) . . . . ?
C25 C24 C29 C28 2.0(4) . . . . ?
C25 C26 C27 C28 2.0(4) . . . . ?
C26 C27 C28 C29 -0.7(4) . . . . ?
C27 C28 C29 C24 -1.4(4) . . . . ?
C29 C24 C25 C26 -0.7(4) . . . . ?
C30 C23 C24 C25 -97.9(3) . . . . ?
C30 C23 C24 C29 81.5(3) . . . . ?
C30 C31 C32 C33 0.2(4) . . . . ?
C31 C30 C35 C34 -0.1(4) . . . . ?
C31 C32 C33 C34 -0.2(4) . . . . ?
C32 C33 C34 C35 0.0(4) . . . . ?
C33 C34 C35 C30 0.2(4) . . . . ?
C35 C30 C31 C32 -0.1(4) . . . . ?
C36 C7 C8 C9 178.7(2) . . . . ?
C37 N2 C1 Pd1 18.1(3) . . . . ?
C37 N2 C1 N1 -170.27(19) . . . . ?
C37 N2 C3 C2 171.22(19) . . . . ?
C37 C38 C39 C40 1.7(4) . . . . ?
C37 C38 C43 C44 156.7(2) . . . . ?
C37 C38 C43 C50 -78.2(3) . . . . ?
C37 C42 C56 C57 -124.6(2) . . . . ?
C37 C42 C56 C63 106.8(2) . . . . ?
C38 C37 C42 C41 0.8(3) . . . . ?
C38 C37 C42 C56 -176.1(2) . . . . ?
C38 C39 C40 C41 -0.3(4) . . . . ?
C38 C39 C40 C69 179.4(2) . . . . ?
C38 C43 C44 C45 87.4(3) . . . . ?
C38 C43 C44 C49 -95.7(3) . . . . ?
C38 C43 C50 C51 -19.8(3) . . . . ?
C38 C43 C50 C55 160.2(2) . . . . ?
C39 C38 C43 C44 -28.4(3) . . . . ?
C39 C38 C43 C50 96.7(3) . . . . ?
C39 C40 C41 C42 -0.9(4) . . . . ?
C40 C41 C42 C37 0.7(4) . . . . ?
C40 C41 C42 C56 177.7(2) . . . . ?
C41 C42 C56 C57 58.5(3) . . . . ?
C41 C42 C56 C63 -70.1(3) . . . . ?
C42 C37 C38 C39 -1.9(3) . . . . ?
C42 C37 C38 C43 173.1(2) . . . . ?
C42 C56 C57 C58 21.0(3) . . . . ?
C42 C56 C57 C62 -164.3(2) . . . . ?
C42 C56 C63 C64 87.7(3) . . . . ?
C42 C56 C63 C68 -91.4(3) . . . . ?
C43 C38 C39 C40 -173.3(2) . . . . ?
C43 C44 C45 C46 178.6(2) . . . . ?
C43 C44 C49 C48 -176.8(3) . . . . ?
C43 C50 C51 C52 177.6(2) . . . . ?
C43 C50 C55 C54 -178.3(2) . . . . ?
C44 C43 C50 C51 108.2(3) . . . . ?
C44 C43 C50 C55 -71.8(3) . . . . ?
C44 C45 C46 C47 -2.3(4) . . . . ?
C45 C44 C49 C48 0.2(4) . . . . ?
C45 C46 C47 C48 1.2(5) . . . . ?
C46 C47 C48 C49 0.5(5) . . . . ?
C47 C48 C49 C44 -1.2(5) . . . . ?
C49 C44 C45 C46 1.6(4) . . . . ?
C50 C43 C44 C45 -38.8(3) . . . . ?
C50 C43 C44 C49 138.1(2) . . . . ?
C50 C51 C52 C53 1.6(5) . . . . ?
C51 C50 C55 C54 1.7(4) . . . . ?
C51 C52 C53 C54 -0.1(5) . . . . ?
C52 C53 C54 C55 -0.6(5) . . . . ?
C53 C54 C55 C50 -0.2(4) . . . . ?
C55 C50 C51 C52 -2.4(4) . . . . ?
C56 C57 C58 C59 177.2(2) . . . . ?
C56 C57 C62 C61 -175.9(2) . . . . ?
C56 C63 C64 C65 -178.8(2) . . . . ?
C56 C63 C68 C67 179.2(2) . . . . ?
C57 C56 C63 C64 -40.8(3) . . . . ?
C57 C56 C63 C68 140.0(2) . . . . ?
C57 C58 C59 C60 -1.6(4) . . . . ?
C58 C57 C62 C61 -1.0(4) . . . . ?
C58 C59 C60 C61 -0.8(4) . . . . ?
C59 C60 C61 C62 2.3(5) . . . . ?
C60 C61 C62 C57 -1.4(5) . . . . ?
C62 C57 C58 C59 2.4(4) . . . . ?
C63 C56 C57 C58 147.6(2) . . . . ?
C63 C56 C57 C62 -37.7(3) . . . . ?
C63 C64 C65 C66 0.1(4) . . . . ?
C64 C63 C68 C67 0.0(4) . . . . ?
C64 C65 C66 C67 -0.9(4) . . . . ?
C65 C66 C67 C68 1.3(4) . . . . ?
C66 C67 C68 C63 -0.8(4) . . . . ?
C68 C63 C64 C65 0.4(4) . . . . ?
C69 C40 C41 C42 179.4(2) . . . . ?
C70 C71A C72A Pd1 -56.2(3) . . . . ?
C70 C71A C72A C73 -176.7(3) . . . . ?
C70 C71B C72B Pd1 53.6(5) . . . . ?
C70 C71B C72B C73 -177.5(4) . . . . ?
C73 C74 C75 C76 4.0(4) . . . . ?
C74 C73 C78 C77 2.8(3) . . . . ?
C74 C73 C78 C79 -177.0(3) . . . . ?
C74 C73 C72A Pd1 132.7(3) . . . . ?
C74 C73 C72A C71A -143.3(3) . . . . ?
C74 C73 C72B Pd1 88.9(5) . . . . ?
C74 C73 C72B C71B -8.1(7) . . . . ?
C74 C75 C76 C77 -0.6(4) . . . . ?
C74 C75 C76 C81 177.2(2) . . . . ?
C75 C76 C77 C78 -1.7(4) . . . . ?
C76 C77 C78 C73 0.6(4) . . . . ?
C76 C77 C78 C79 -179.6(3) . . . . ?
C78 C73 C74 C75 -4.9(3) . . . . ?
C78 C73 C74 C80 176.4(2) . . . . ?
C78 C73 C72A Pd1 -44.3(4) . . . . ?
C78 C73 C72A C71A 39.7(4) . . . . ?
C78 C73 C72B Pd1 -95.2(5) . . . . ?
C78 C73 C72B C71B 167.8(5) . . . . ?
C80 C74 C75 C76 -177.3(2) . . . . ?
C81 C76 C77 C78 -179.5(3) . . . . ?
C72A C73 C74 C75 177.6(2) . . . . ?
C72A C73 C74 C80 -1.0(3) . . . . ?
C72A C73 C78 C77 179.6(3) . . . . ?
C72A C73 C78 C79 -0.2(3) . . . . ?
C72B C73 C74 C75 170.6(3) . . . . ?
C72B C73 C74 C80 -8.1(4) . . . . ?
C72B C73 C78 C77 -174.0(3) . . . . ?
C72B C73 C78 C79 6.2(3) . . . . ?
