#------------------------------------------------------------------------------
#$Date: 2025-01-06 16:10:30 +0200 (Mon, 06 Jan 2025) $
#$Revision: 297136 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/31/1573139.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_1573139
loop_
_publ_author_name
'Guo, Yuman'
'Wu, Hao'
'Zhang, Meng-Jiao'
'Liu, Feng-Shou'
_publ_section_title
;
 Dibenzobarrelene-derived Pd-NHCs: efficient precatalysts for the
 Suzuki--Miyaura polycondensations of dichloroarene monomers
;
_journal_issue                   48
_journal_name_full               'Polymer Chemistry'
_journal_page_first              4962
_journal_page_last               4971
_journal_paper_doi               10.1039/D4PY01026D
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C48 H53 Cl2 N3 Pd'
_chemical_formula_sum            'C48 H53 Cl2 N3 Pd'
_chemical_formula_weight         849.23
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-05-05
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2024-09-10 deposited with the CCDC.	2024-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                100.5540(10)
_cell_angle_beta                 103.9520(10)
_cell_angle_gamma                96.6100(10)
_cell_formula_units_Z            4
_cell_length_a                   12.49350(10)
_cell_length_b                   17.71260(10)
_cell_length_c                   22.0093(2)
_cell_measurement_reflns_used    35464
_cell_measurement_temperature    292.98(10)
_cell_measurement_theta_max      73.2460
_cell_measurement_theta_min      2.5590
_cell_volume                     4581.63(7)
_computing_cell_refinement       'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.92a 64-bit (release 05-10-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -101.00 -38.00   0.50    0.15    --  -99.00  77.00 150.00  126
  2  ω   -104.00 -27.00   0.50    0.15    --  -99.00  77.00  90.00  154
  3  ω   -103.00 -28.00   0.50    0.15    --  -99.00  77.00 -60.00  150
  4  ω    -78.00 -36.00   0.50    0.15    --  -99.00  77.00-150.00   84
  5  ω    -21.00   6.00   0.50    0.13    --  -45.87  19.00-180.00   54
  6  ω     -8.00  30.00   0.50    0.13    --  -45.87  19.00 -90.00   76
  7  ω     57.00  91.00   0.50    0.13    --   45.87 160.00-118.00   68
  8  ω    102.00 128.00   0.50    0.15    --   99.00 160.00-118.00   52
  9  ω    133.00 159.00   0.50    0.15    --   99.00  77.00-120.00   52
 10  ω     75.00 116.00   0.50    0.15    --   99.00  77.00-120.00   82
 11  ω     82.00 172.00   0.50    0.15    --   99.00  61.00 -60.00  180
 12  ω     94.00 127.00   0.50    0.15    --   99.00 117.00  89.00   66
 13  ω     31.00 115.00   0.50    0.13    --   45.87  57.00 120.00  168
 14  ω     90.00 166.00   0.50    0.15    --   99.00  45.00  60.00  152
 15  ω    135.00 174.00   0.50    0.15    --   99.00  30.00  30.00   78
 16  ω    105.00 131.00   0.50    0.15    --   99.00  30.00  30.00   52
 17  ω     34.00  60.00   0.50    0.15    --   99.00 -77.00   0.00   52
 18  ω     66.00  91.00   0.50    0.15    --   99.00 -77.00   0.00   50
 19  ω     31.00  69.00   0.50    0.15    --   99.00 -61.00 -30.00   76
 20  ω     28.00  53.00   0.50    0.15    --   99.00 -45.00-180.00   50
 21  ω     28.00  53.00   0.50    0.15    --   99.00 -45.00-150.00   50
 22  ω     28.00  53.00   0.50    0.15    --   99.00 -45.00-120.00   50
 23  ω     27.00  52.00   0.50    0.15    --   99.00 -45.00   0.00   50
 24  ω    -26.00  15.00   0.50    0.13    --   45.87 -19.00   0.00   82
 25  ω     28.00  53.00   0.50    0.15    --   99.00 -45.00  90.00   50
 26  ω     27.00  52.00   0.50    0.15    --   99.00 -45.00 120.00   50
 27  ω     27.00  52.00   0.50    0.15    --   99.00 -45.00 150.00   50
 28  ω     69.00 104.00   0.50    0.15    --   99.00 -94.00  30.00   70
 29  ω     23.00  52.00   0.50    0.13    --   45.87-117.00   2.00   58
 30  ω     29.00  55.00   0.50    0.15    --   99.00-125.00 -60.00   52
 31  ω     68.00 112.00   0.50    0.13    --   45.87-160.00-149.00   88
 32  ω     95.00 136.00   0.50    0.15    --   99.00-160.00-149.00   82
 33  ω     26.00  69.00   0.50    0.15    --   99.00 -94.00-150.00   86
 34  ω     73.00 112.00   0.50    0.15    --   99.00-125.00 -60.00   78
 35  ω     41.00 109.00   0.50    0.15    --   99.00-117.00   2.00  136
 36  ω     32.00  58.00   0.50    0.15    --   99.00 -94.00  30.00   52
 37  ω     82.00 107.00   0.50    0.15    --   99.00-106.00 142.58   50
 38  ω    -98.00 -73.00   0.50    0.13    --  -45.87 160.00-118.00   50
 39  ω    -86.00  -9.00   0.50    0.13    --  -45.87 117.00  89.00  154
 40  ω    -75.00 -50.00   0.50    0.15    --  -99.00 117.00  89.00   50
 41  ω   -135.00 -31.00   0.50    0.15    --  -99.00 160.00-118.00  208
 42  ω    -54.00 -29.00   0.50    0.15    --  -99.00 125.00-150.00   50
 43  ω   -112.00 -30.00   0.50    0.15    --  -99.00 125.00-180.00  164
 44  ω   -172.00-106.00   0.50    0.15    --  -99.00 -94.00 -30.00  132
 45  ω   -168.00-134.00   0.50    0.15    --  -99.00-125.00  60.00   68
 46  ω   -109.00 -81.00   0.50    0.15    --  -99.00-125.00  60.00   56
 47  ω   -146.00-105.00   0.50    0.15    --  -99.00-117.00   2.00   82
 48  ω   -155.00-129.00   0.50    0.15    --  -99.00-160.00-149.00   52
 49  ω    -82.00 -51.00   0.50    0.13    --  -45.87-160.00-149.00   62
 50  ω   -175.00 -95.00   0.50    0.15    --  -99.00 -15.00   0.00  160
 51  ω    -99.00 -22.00   0.50    0.13    --  -45.87 -77.00   0.00  154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0253868000
_diffrn_orient_matrix_UB_12      -0.0772243000
_diffrn_orient_matrix_UB_13      -0.0503028000
_diffrn_orient_matrix_UB_21      0.0007430000
_diffrn_orient_matrix_UB_22      0.0456940000
_diffrn_orient_matrix_UB_23      -0.0531401000
_diffrn_orient_matrix_UB_31      0.1263387000
_diffrn_orient_matrix_UB_32      -0.0005060000
_diffrn_orient_matrix_UB_33      0.0104475000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            70868
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.543
_diffrn_reflns_theta_min         2.574
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.588
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_description       block
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.269
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     993
_refine_ls_number_reflns         17881
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0444
_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)+(0.0637P)²+1.8152P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1250
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14487
_reflns_number_total             17881
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4py01026d2.cif
_cod_data_source_block           pd0505
_cod_depositor_comments
'Adding full bibliography for 1573139--1573141.cif.'
_cod_database_code               1573139
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O N Pd Cl'
_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   0.632
_shelx_estimated_absorpt_t_min   0.546
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C18(H18), C22(H22), C29(H29), C42(H42), C46(H46), C55(H55), C63(H63),
 C67(H67), C73(H73), C77(H77), C86(H86)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C6(H6), C12(H12), C13(H13), C14(H14), C24(H24), C25(H25),
 C26(H26), C27(H27), C31(H31), C32(H32), C33(H33), C34(H34), C38(H38), C39(H39),
  C40(H40), C50(H50), C51(H51), C52(H52), C53(H53), C56(H56), C57(H57),
 C58(H58), C59(H59), C69(H69), C70(H70), C71(H71), C82(H82), C83(H83), C84(H84),
  C88(H88), C91(H91), C94(H94)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C),
 C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C66(H66A,H66B,H66C), C68(H68A,
 H68B,H68C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C),
 C78(H78A,H78B,H78C), C85(H85A,H85B,H85C), C87(H87A,H87B,H87C), C90(H90A,H90B,
 H90C), C93(H93A,H93B,H93C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.338
_oxdiff_exptl_absorpt_empirical_full_min 0.813
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 0.60068(2) 0.80352(2) 0.86005(2) 0.04884(7) Uani 1 1 d . . . . .
Cl1 Cl 0.48412(10) 0.86713(5) 0.79814(5) 0.0831(3) Uani 1 1 d . . . . .
Cl2 Cl 0.72356(8) 0.74719(6) 0.92609(4) 0.0745(2) Uani 1 1 d . . . . .
N1 N 0.56494(18) 0.69557(13) 0.73032(10) 0.0416(5) Uani 1 1 d . . . . .
N2 N 0.48807(19) 0.64249(13) 0.79469(11) 0.0447(5) Uani 1 1 d . . . . .
N3 N 0.6376(2) 0.90136(16) 0.93458(13) 0.0596(7) Uani 1 1 d . . . . .
C00D C 0.5527(2) 0.70836(16) 0.79090(13) 0.0430(6) Uani 1 1 d . . . . .
C1 C 0.6831(3) 0.9706(2) 0.92978(17) 0.0707(10) Uani 1 1 d . . . . .
H1 H 0.699765 0.975512 0.891581 0.085 Uiso 1 1 calc R U . . .
C2 C 0.7067(4) 1.0354(2) 0.9789(2) 0.0786(11) Uani 1 1 d . . . . .
C3 C 0.6780(4) 1.0265(2) 1.03406(19) 0.0780(11) Uani 1 1 d . . . . .
H3 H 0.691912 1.069495 1.067913 0.094 Uiso 1 1 calc R U . . .
C4 C 0.6292(3) 0.9556(2) 1.04053(17) 0.0651(9) Uani 1 1 d . . . . .
C5 C 0.5965(5) 0.9454(3) 1.1003(2) 0.0989(15) Uani 1 1 d . . . . .
H5A H 0.549386 0.895864 1.092037 0.148 Uiso 1 1 calc R U . . .
H5B H 0.556730 0.986229 1.112864 0.148 Uiso 1 1 calc R U . . .
H5C H 0.662525 0.947716 1.134123 0.148 Uiso 1 1 calc R U . . .
C6 C 0.6118(3) 0.8944(2) 0.98910(16) 0.0602(8) Uani 1 1 d . . . . .
H6 H 0.580365 0.845513 0.992275 0.072 Uiso 1 1 calc R U . . .
C7 C 0.7605(6) 1.1122(3) 0.9707(3) 0.130(2) Uani 1 1 d . . . . .
H7A H 0.706656 1.146797 0.966749 0.195 Uiso 1 1 calc R U . . .
H7B H 0.786540 1.103924 0.932791 0.195 Uiso 1 1 calc R U . . .
H7C H 0.822520 1.134800 1.007424 0.195 Uiso 1 1 calc R U . . .
C8 C 0.8142(6) 0.6239(3) 0.7430(3) 0.1165(19) Uani 1 1 d . . . . .
H8A H 0.742872 0.599599 0.714095 0.175 Uiso 1 1 calc R U . . .
H8B H 0.838186 0.591432 0.772425 0.175 Uiso 1 1 calc R U . . .
H8C H 0.867989 0.630711 0.718982 0.175 Uiso 1 1 calc R U . . .
C9 C 0.8039(3) 0.7035(2) 0.78052(18) 0.0638(8) Uani 1 1 d . . . . .
H9 H 0.749791 0.694040 0.805086 0.077 Uiso 1 1 calc R U . . .
C10 C 0.9127(4) 0.7442(4) 0.8283(3) 0.119(2) Uani 1 1 d . . . . .
H10A H 0.968430 0.753555 0.805966 0.179 Uiso 1 1 calc R U . . .
H10B H 0.937001 0.711984 0.857843 0.179 Uiso 1 1 calc R U . . .
H10C H 0.901876 0.792932 0.851418 0.179 Uiso 1 1 calc R U . . .
C11 C 0.7551(3) 0.75122(17) 0.73395(15) 0.0503(7) Uani 1 1 d . . . . .
C12 C 0.8262(3) 0.8004(2) 0.71241(19) 0.0659(9) Uani 1 1 d . . . . .
H12 H 0.903053 0.805531 0.729319 0.079 Uiso 1 1 calc R U . . .
C13 C 0.7865(4) 0.8412(2) 0.6674(2) 0.0781(11) Uani 1 1 d . . . . .
H13 H 0.835865 0.873783 0.654147 0.094 Uiso 1 1 calc R U . . .
C14 C 0.6743(4) 0.8341(2) 0.6420(2) 0.0761(11) Uani 1 1 d . . . . .
H14 H 0.648137 0.861579 0.610896 0.091 Uiso 1 1 calc R U . . .
C15 C 0.5965(3) 0.78657(19) 0.66130(16) 0.0579(8) Uani 1 1 d . . . . .
C16 C 0.6398(2) 0.74645(16) 0.70795(13) 0.0446(6) Uani 1 1 d . . . . .
C17 C 0.4503(5) 0.7472(3) 0.5562(2) 0.1005(15) Uani 1 1 d . . . . .
H17A H 0.487269 0.783335 0.537219 0.151 Uiso 1 1 calc R U . . .
H17B H 0.371162 0.738494 0.536652 0.151 Uiso 1 1 calc R U . . .
H17C H 0.477757 0.698712 0.549532 0.151 Uiso 1 1 calc R U . . .
C18 C 0.4738(3) 0.7807(3) 0.62852(19) 0.0761(11) Uani 1 1 d . . . . .
H18 H 0.430308 0.745334 0.646562 0.091 Uiso 1 1 calc R U . . .
C19 C 0.4340(4) 0.8605(3) 0.6380(2) 0.0985(15) Uani 1 1 d . . . . .
H19A H 0.445062 0.881123 0.682984 0.148 Uiso 1 1 calc R U . . .
H19B H 0.355959 0.854022 0.616241 0.148 Uiso 1 1 calc R U . . .
H19C H 0.476160 0.895787 0.620760 0.148 Uiso 1 1 calc R U . . .
C20 C 0.4607(2) 0.58974(17) 0.73628(14) 0.0489(7) Uani 1 1 d . . . . .
C21 C 0.5078(2) 0.62195(17) 0.69686(14) 0.0475(6) Uani 1 1 d . . . . .
C22 C 0.4792(3) 0.57507(18) 0.62877(15) 0.0544(7) Uani 1 1 d . . . . .
H22 H 0.515747 0.599273 0.600757 0.065 Uiso 1 1 calc R U . . .
C23 C 0.5069(3) 0.49446(19) 0.63458(16) 0.0608(8) Uani 1 1 d . . . . .
C24 C 0.5712(3) 0.4535(2) 0.60149(19) 0.0734(10) Uani 1 1 d . . . . .
H24 H 0.606654 0.476266 0.575123 0.088 Uiso 1 1 calc R U . . .
C25 C 0.5818(4) 0.3783(3) 0.6082(2) 0.0914(13) Uani 1 1 d . . . . .
H25 H 0.625232 0.350843 0.586205 0.110 Uiso 1 1 calc R U . . .
C26 C 0.5303(5) 0.3440(3) 0.6460(3) 0.1008(15) Uani 1 1 d . . . . .
H26 H 0.539345 0.293664 0.650401 0.121 Uiso 1 1 calc R U . . .
C27 C 0.4624(4) 0.3848(2) 0.6791(2) 0.0891(13) Uani 1 1 d . . . . .
H27 H 0.423629 0.360703 0.703443 0.107 Uiso 1 1 calc R U . . .
C28 C 0.4548(3) 0.4601(2) 0.67449(18) 0.0653(9) Uani 1 1 d . . . . .
C29 C 0.3844(3) 0.51219(19) 0.70581(16) 0.0608(8) Uani 1 1 d . . . . .
H29 H 0.349688 0.489587 0.735289 0.073 Uiso 1 1 calc R U . . .
C30 C 0.3003(3) 0.5289(2) 0.64797(18) 0.0702(10) Uani 1 1 d . . . . .
C31 C 0.1849(3) 0.5104(3) 0.6336(2) 0.0933(15) Uani 1 1 d . . . . .
H31 H 0.151036 0.486748 0.660177 0.112 Uiso 1 1 calc R U . . .
C32 C 0.1207(4) 0.5281(4) 0.5787(3) 0.124(2) Uani 1 1 d . . . . .
H32 H 0.043143 0.517193 0.569226 0.149 Uiso 1 1 calc R U . . .
C33 C 0.1686(4) 0.5607(4) 0.5386(3) 0.117(2) Uani 1 1 d . . . . .
H33 H 0.123749 0.572292 0.502289 0.140 Uiso 1 1 calc R U . . .
C34 C 0.2852(4) 0.5771(3) 0.55131(19) 0.0852(12) Uani 1 1 d . . . . .
H34 H 0.318282 0.597409 0.522877 0.102 Uiso 1 1 calc R U . . .
C35 C 0.3499(3) 0.5626(2) 0.60674(16) 0.0646(9) Uani 1 1 d . . . . .
C36 C 0.4577(3) 0.63184(18) 0.85230(14) 0.0508(7) Uani 1 1 d . . . . .
C37 C 0.5178(3) 0.5877(2) 0.89092(18) 0.0686(10) Uani 1 1 d . . . . .
C38 C 0.4918(4) 0.5844(3) 0.9480(2) 0.0929(15) Uani 1 1 d . . . . .
H38 H 0.529903 0.555538 0.974767 0.112 Uiso 1 1 calc R U . . .
C39 C 0.4120(5) 0.6222(3) 0.9660(2) 0.1002(16) Uani 1 1 d . . . . .
H39 H 0.397897 0.620154 1.005296 0.120 Uiso 1 1 calc R U . . .
C40 C 0.3526(4) 0.6629(3) 0.9270(2) 0.0853(12) Uani 1 1 d . . . . .
H40 H 0.297654 0.687750 0.939988 0.102 Uiso 1 1 calc R U . . .
C41 C 0.3722(3) 0.66824(19) 0.86799(16) 0.0596(8) Uani 1 1 d . . . . .
C42 C 0.2974(3) 0.7074(2) 0.82235(19) 0.0655(9) Uani 1 1 d . . . . .
H42 H 0.336504 0.719069 0.790713 0.079 Uiso 1 1 calc R U . . .
C43 C 0.2697(5) 0.7834(3) 0.8550(3) 0.1105(17) Uani 1 1 d . . . . .
H43A H 0.218459 0.772387 0.879733 0.166 Uiso 1 1 calc R U . . .
H43B H 0.236046 0.810225 0.823063 0.166 Uiso 1 1 calc R U . . .
H43C H 0.337055 0.815631 0.882830 0.166 Uiso 1 1 calc R U . . .
C44 C 0.1899(3) 0.6508(3) 0.7865(2) 0.0799(11) Uani 1 1 d . . . . .
H44A H 0.207617 0.605107 0.762683 0.120 Uiso 1 1 calc R U . . .
H44B H 0.142574 0.675284 0.757598 0.120 Uiso 1 1 calc R U . . .
H44C H 0.151752 0.636373 0.816743 0.120 Uiso 1 1 calc R U . . .
C45 C 0.7121(4) 0.5522(4) 0.9257(4) 0.151(3) Uani 1 1 d . . . . .
H45A H 0.743332 0.606541 0.940701 0.226 Uiso 1 1 calc R U . . .
H45B H 0.765290 0.524596 0.910132 0.226 Uiso 1 1 calc R U . . .
H45C H 0.694687 0.531819 0.960302 0.226 Uiso 1 1 calc R U . . .
C46 C 0.6045(3) 0.5422(3) 0.8709(3) 0.0944(15) Uani 1 1 d . . . . .
H46 H 0.624194 0.560771 0.835091 0.113 Uiso 1 1 calc R U . . .
C47 C 0.5570(4) 0.4554(3) 0.8486(3) 0.1023(15) Uani 1 1 d . . . . .
H47A H 0.545486 0.434992 0.884493 0.153 Uiso 1 1 calc R U . . .
H47B H 0.608687 0.428571 0.830745 0.153 Uiso 1 1 calc R U . . .
H47C H 0.486976 0.447930 0.816590 0.153 Uiso 1 1 calc R U . . .
Pd2 Pd -0.02171(2) 0.76476(2) 0.39050(2) 0.05512(8) Uani 1 1 d . . . . .
Cl3 Cl 0.15961(8) 0.74027(6) 0.41826(5) 0.0783(3) Uani 1 1 d . . . . .
Cl4 Cl -0.20201(9) 0.78398(8) 0.36112(6) 0.0988(4) Uani 1 1 d . . . . .
N4 N 0.0647(2) 0.87491(14) 0.31959(11) 0.0491(6) Uani 1 1 d . . . . .
N5 N -0.00373(17) 0.76142(13) 0.25591(11) 0.0407(5) Uani 1 1 d . . . . .
N6 N -0.0470(3) 0.72914(18) 0.47362(15) 0.0711(8) Uani 1 1 d . . . . .
C010 C 0.2418(3) 0.8879(2) 0.21376(18) 0.0663(9) Uani 1 1 d . . . . .
C49 C 0.0313(3) 0.8634(2) 0.12896(15) 0.0569(8) Uani 1 1 d . . . . .
C50 C -0.0368(3) 0.8579(3) 0.06795(17) 0.0738(10) Uani 1 1 d . . . . .
H50 H -0.066256 0.809474 0.040666 0.089 Uiso 1 1 calc R U . . .
C51 C -0.0607(4) 0.9254(3) 0.0479(2) 0.0974(15) Uani 1 1 d . . . . .
H51 H -0.108069 0.922112 0.007467 0.117 Uiso 1 1 calc R U . . .
C52 C -0.0155(5) 0.9959(3) 0.0869(2) 0.1060(17) Uani 1 1 d . . . . .
H52 H -0.030925 1.040673 0.072430 0.127 Uiso 1 1 calc R U . . .
C53 C 0.0541(4) 1.0030(3) 0.1486(2) 0.0841(12) Uani 1 1 d . . . . .
H53 H 0.084953 1.051756 0.175029 0.101 Uiso 1 1 calc R U . . .
C54 C 0.0757(3) 0.9364(2) 0.16908(16) 0.0614(8) Uani 1 1 d . . . . .
C55 C 0.1539(3) 0.9324(2) 0.23379(15) 0.0578(8) Uani 1 1 d . . . . .
H55 H 0.185005 0.983389 0.262720 0.069 Uiso 1 1 calc R U . . .
C56 C 0.3552(4) 0.9161(4) 0.2281(3) 0.1028(16) Uani 1 1 d . . . . .
H56 H 0.384999 0.966184 0.252343 0.123 Uiso 1 1 calc R U . . .
C57 C 0.4233(4) 0.8673(5) 0.2053(4) 0.137(3) Uani 1 1 d . . . . .
H57 H 0.499870 0.884787 0.215535 0.164 Uiso 1 1 calc R U . . .
C58 C 0.3809(4) 0.7952(5) 0.1686(3) 0.130(2) Uani 1 1 d . . . . .
H58 H 0.428706 0.763888 0.154389 0.156 Uiso 1 1 calc R U . . .
C59 C 0.2663(3) 0.7669(3) 0.1518(2) 0.0886(13) Uani 1 1 d . . . . .
H59 H 0.236895 0.717683 0.125691 0.106 Uiso 1 1 calc R U . . .
C60 C 0.1979(3) 0.8140(2) 0.17486(17) 0.0623(8) Uani 1 1 d . . . . .
C61 C 0.0865(2) 0.87744(17) 0.26124(14) 0.0474(6) Uani 1 1 d . . . . .
C62 C 0.0447(2) 0.80787(16) 0.22236(13) 0.0426(6) Uani 1 1 d . . . . .
C63 C 0.0699(2) 0.79541(19) 0.15783(14) 0.0501(7) Uani 1 1 d . . . . .
H63 H 0.037718 0.743837 0.130169 0.060 Uiso 1 1 calc R U . . .
C64 C -0.0715(2) 0.68514(16) 0.22639(14) 0.0454(6) Uani 1 1 d . . . . .
C65 C -0.0261(3) 0.61832(19) 0.23382(18) 0.0600(8) Uani 1 1 d . . . . .
C66 C 0.1624(4) 0.5952(3) 0.2235(3) 0.1028(15) Uani 1 1 d . . . . .
H66A H 0.130485 0.544096 0.197636 0.154 Uiso 1 1 calc R U . . .
H66B H 0.237688 0.595060 0.247294 0.154 Uiso 1 1 calc R U . . .
H66C H 0.162788 0.631889 0.196424 0.154 Uiso 1 1 calc R U . . .
C67 C 0.0933(3) 0.6182(2) 0.2699(2) 0.0709(10) Uani 1 1 d . . . . .
H67 H 0.125430 0.671319 0.294336 0.085 Uiso 1 1 calc R U . . .
C68 C 0.0991(4) 0.5644(3) 0.3176(3) 0.0938(14) Uani 1 1 d . . . . .
H68A H 0.055965 0.580305 0.346946 0.141 Uiso 1 1 calc R U . . .
H68B H 0.175516 0.567536 0.341139 0.141 Uiso 1 1 calc R U . . .
H68C H 0.069357 0.511671 0.294654 0.141 Uiso 1 1 calc R U . . .
C69 C -0.0943(4) 0.5467(2) 0.2032(3) 0.0871(13) Uani 1 1 d . . . . .
H69 H -0.066574 0.500904 0.207682 0.105 Uiso 1 1 calc R U . . .
C70 C -0.2006(4) 0.5427(2) 0.1670(2) 0.0905(14) Uani 1 1 d . . . . .
H70 H -0.245051 0.494467 0.147486 0.109 Uiso 1 1 calc R U . . .
C71 C -0.2424(3) 0.6093(2) 0.1592(2) 0.0763(11) Uani 1 1 d . . . . .
H71 H -0.315064 0.605444 0.134104 0.092 Uiso 1 1 calc R U . . .
C72 C -0.1795(2) 0.68225(19) 0.18777(16) 0.0555(7) Uani 1 1 d . . . . .
C73 C -0.2279(3) 0.7530(2) 0.1734(2) 0.0723(10) Uani 1 1 d . . . . .
H73 H -0.172251 0.799275 0.196614 0.087 Uiso 1 1 calc R U . . .
C74 C -0.2525(4) 0.7514(4) 0.1018(3) 0.1129(19) Uani 1 1 d . . . . .
H74A H -0.323260 0.718809 0.079756 0.169 Uiso 1 1 calc R U . . .
H74B H -0.194672 0.731007 0.085356 0.169 Uiso 1 1 calc R U . . .
H74C H -0.255244 0.803263 0.095131 0.169 Uiso 1 1 calc R U . . .
C75 C -0.3348(4) 0.7595(3) 0.1953(3) 0.1053(16) Uani 1 1 d . . . . .
H75A H -0.358024 0.808195 0.189987 0.158 Uiso 1 1 calc R U . . .
H75B H -0.320346 0.756852 0.239642 0.158 Uiso 1 1 calc R U . . .
H75C H -0.392831 0.717385 0.169865 0.158 Uiso 1 1 calc R U . . .
C76 C 0.3352(7) 0.9061(4) 0.4826(3) 0.181(4) Uani 1 1 d . . . . .
H76A H 0.371640 0.953912 0.512502 0.271 Uiso 1 1 calc R U . . .
H76B H 0.389189 0.872622 0.477700 0.271 Uiso 1 1 calc R U . . .
H76C H 0.278682 0.880718 0.498352 0.271 Uiso 1 1 calc R U . . .
C77 C 0.2795(4) 0.9239(3) 0.4159(2) 0.1042(18) Uani 1 1 d . . . . .
H77 H 0.252836 0.874245 0.384519 0.125 Uiso 1 1 calc R U . . .
C78 C 0.3695(5) 0.9702(4) 0.3960(3) 0.121(2) Uani 1 1 d . . . . .
H78A H 0.339085 0.978897 0.353910 0.181 Uiso 1 1 calc R U . . .
H78B H 0.430228 0.941643 0.395382 0.181 Uiso 1 1 calc R U . . .
H78C H 0.396313 1.019314 0.425955 0.181 Uiso 1 1 calc R U . . .
C79 C 0.1831(4) 0.9649(2) 0.41705(18) 0.0809(12) Uani 1 1 d . . . . .
C80 C 0.0801(3) 0.94288(19) 0.37158(15) 0.0630(9) Uani 1 1 d . . . . .
C81 C -0.0100(4) 0.9840(2) 0.3718(2) 0.0773(11) Uani 1 1 d . . . . .
C82 C 0.0070(6) 1.0490(3) 0.4211(3) 0.1073(17) Uani 1 1 d . . . . .
H82 H -0.050279 1.077776 0.423124 0.129 Uiso 1 1 calc R U . . .
C83 C 0.1078(7) 1.0712(3) 0.4669(3) 0.126(2) Uani 1 1 d . . . . .
H83 H 0.116744 1.114588 0.499752 0.151 Uiso 1 1 calc R U . . .
C84 C 0.1950(6) 1.0320(3) 0.4659(2) 0.114(2) Uani 1 1 d . . . . .
H84 H 0.262501 1.049209 0.497368 0.136 Uiso 1 1 calc R U . . .
C85 C -0.1093(5) 1.0103(4) 0.2687(3) 0.128(2) Uani 1 1 d . . . . .
H85A H -0.178548 0.996880 0.235573 0.192 Uiso 1 1 calc R U . . .
H85B H -0.049084 0.998080 0.250590 0.192 Uiso 1 1 calc R U . . .
H85C H -0.096519 1.065079 0.287415 0.192 Uiso 1 1 calc R U . . .
C86 C -0.1151(4) 0.9644(3) 0.3201(3) 0.0937(14) Uani 1 1 d . . . . .
H86 H -0.124461 0.908983 0.300171 0.112 Uiso 1 1 calc R U . . .
C87 C -0.2205(6) 0.9776(4) 0.3434(4) 0.148(3) Uani 1 1 d . . . . .
H87A H -0.207585 1.028713 0.370475 0.222 Uiso 1 1 calc R U . . .
H87B H -0.235988 0.939262 0.367179 0.222 Uiso 1 1 calc R U . . .
H87C H -0.283229 0.973160 0.307026 0.222 Uiso 1 1 calc R U . . .
C88 C 0.0361(4) 0.7476(3) 0.52752(19) 0.0804(11) Uani 1 1 d . . . . .
H88 H 0.104365 0.773991 0.526682 0.096 Uiso 1 1 calc R U . . .
C89 C 0.0261(5) 0.7293(3) 0.5847(2) 0.0955(15) Uani 1 1 d . . . . .
C90 C 0.1261(6) 0.7519(5) 0.6437(3) 0.141(3) Uani 1 1 d . . . . .
H90A H 0.164928 0.708468 0.647116 0.212 Uiso 1 1 calc R U . . .
H90B H 0.100740 0.766287 0.681354 0.212 Uiso 1 1 calc R U . . .
H90C H 0.175843 0.795170 0.639721 0.212 Uiso 1 1 calc R U . . .
C91 C -0.0774(6) 0.6912(3) 0.5836(3) 0.1034(17) Uani 1 1 d . . . . .
H91 H -0.088040 0.678329 0.621063 0.124 Uiso 1 1 calc R U . . .
C92 C -0.1644(5) 0.6716(3) 0.5297(3) 0.0995(16) Uani 1 1 d . . . . .
C93 C -0.2787(6) 0.6321(4) 0.5276(3) 0.151(3) Uani 1 1 d . . . . .
H93A H -0.294216 0.580966 0.500350 0.226 Uiso 1 1 calc R U . . .
H93B H -0.333676 0.662080 0.511001 0.226 Uiso 1 1 calc R U . . .
H93C H -0.281306 0.627893 0.570129 0.226 Uiso 1 1 calc R U . . .
C94 C -0.1457(4) 0.6925(2) 0.4744(2) 0.0844(12) Uani 1 1 d . . . . .
H94 H -0.204045 0.680495 0.437054 0.101 Uiso 1 1 calc R U . . .
C96 C 0.0096(2) 0.80276(17) 0.31684(14) 0.0463(6) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Cl1 Pd1 Cl2 176.38(4) . . ?
N3 Pd1 Cl1 88.82(9) . . ?
N3 Pd1 Cl2 87.84(8) . . ?
C00D Pd1 Cl1 89.94(8) . . ?
C00D Pd1 Cl2 93.51(8) . . ?
C00D Pd1 N3 174.91(11) . . ?
C00D N1 C16 124.5(2) . . ?
C00D N1 C21 109.2(2) . . ?
C21 N1 C16 125.7(2) . . ?
C00D N2 C20 109.2(2) . . ?
C00D N2 C36 123.5(2) . . ?
C20 N2 C36 127.3(2) . . ?
C1 N3 Pd1 122.7(2) . . ?
C1 N3 C6 118.8(3) . . ?
C6 N3 Pd1 118.5(2) . . ?
N1 C00D Pd1 129.9(2) . . ?
N1 C00D N2 106.1(2) . . ?
N2 C00D Pd1 123.8(2) . . ?
N3 C1 H1 118.7 . . ?
N3 C1 C2 122.7(3) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 117.1(4) . . ?
C1 C2 C7 120.0(4) . . ?
C3 C2 C7 122.8(4) . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.8(3) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C5 122.3(4) . . ?
C6 C4 C3 116.2(3) . . ?
C6 C4 C5 121.5(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 C4 123.4(3) . . ?
N3 C6 H6 118.3 . . ?
C4 C6 H6 118.3 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
C8 C9 H9 107.1 . . ?
C10 C9 C8 112.3(4) . . ?
C10 C9 H9 107.1 . . ?
C11 C9 C8 109.2(3) . . ?
C11 C9 H9 107.1 . . ?
C11 C9 C10 113.7(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C9 119.7(3) . . ?
C12 C11 C16 116.9(3) . . ?
C16 C11 C9 123.3(3) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 C11 122.1(3) . . ?
C13 C12 H12 118.9 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.6(3) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 118.9 . . ?
C13 C14 C15 122.2(4) . . ?
C15 C14 H14 118.9 . . ?
C14 C15 C18 118.0(3) . . ?
C16 C15 C14 116.7(3) . . ?
C16 C15 C18 125.3(3) . . ?
C11 C16 N1 117.4(2) . . ?
C15 C16 N1 120.2(3) . . ?
C15 C16 C11 122.4(3) . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
C15 C18 C17 110.2(4) . . ?
C15 C18 H18 108.6 . . ?
C15 C18 C19 112.3(4) . . ?
C17 C18 H18 108.6 . . ?
C17 C18 C19 108.5(3) . . ?
C19 C18 H18 108.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 C29 136.6(3) . . ?
C21 C20 N2 107.8(2) . . ?
C21 C20 C29 115.2(3) . . ?
N1 C21 C22 136.7(3) . . ?
C20 C21 N1 107.8(2) . . ?
C20 C21 C22 115.2(3) . . ?
C21 C22 H22 114.0 . . ?
C21 C22 C23 105.3(3) . . ?
C21 C22 C35 104.0(2) . . ?
C23 C22 H22 114.0 . . ?
C23 C22 C35 104.5(3) . . ?
C35 C22 H22 114.0 . . ?
C24 C23 C22 126.0(3) . . ?
C24 C23 C28 120.0(4) . . ?
C28 C23 C22 113.9(3) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.2(4) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.3(4) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0(4) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.5 . . ?
C28 C27 C26 118.9(4) . . ?
C28 C27 H27 120.5 . . ?
C23 C28 C29 113.3(3) . . ?
C27 C28 C23 120.5(4) . . ?
C27 C28 C29 126.0(4) . . ?
C20 C29 C28 105.7(3) . . ?
C20 C29 H29 114.2 . . ?
C20 C29 C30 104.1(3) . . ?
C28 C29 H29 114.2 . . ?
C28 C29 C30 103.3(3) . . ?
C30 C29 H29 114.2 . . ?
C31 C30 C29 125.8(4) . . ?
C31 C30 C35 120.0(4) . . ?
C35 C30 C29 114.1(3) . . ?
C30 C31 H31 120.7 . . ?
C30 C31 C32 118.6(5) . . ?
C32 C31 H31 120.7 . . ?
C31 C32 H32 119.3 . . ?
C33 C32 C31 121.5(5) . . ?
C33 C32 H32 119.3 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.5(5) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.6 . . ?
C35 C34 C33 118.7(5) . . ?
C35 C34 H34 120.6 . . ?
C30 C35 C22 112.6(3) . . ?
C34 C35 C22 126.7(4) . . ?
C34 C35 C30 120.6(4) . . ?
C37 C36 N2 119.0(3) . . ?
C41 C36 N2 118.1(3) . . ?
C41 C36 C37 122.9(3) . . ?
C36 C37 C46 122.7(3) . . ?
C38 C37 C36 116.9(4) . . ?
C38 C37 C46 120.3(4) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 121.6(4) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 H39 119.7 . . ?
C38 C39 C40 120.6(4) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 119.2 . . ?
C39 C40 C41 121.5(4) . . ?
C41 C40 H40 119.2 . . ?
C36 C41 C40 116.4(4) . . ?
C36 C41 C42 122.9(3) . . ?
C40 C41 C42 120.6(4) . . ?
C41 C42 H42 107.8 . . ?
C41 C42 C43 114.0(4) . . ?
C41 C42 C44 109.3(3) . . ?
C43 C42 H42 107.8 . . ?
C44 C42 H42 107.8 . . ?
C44 C42 C43 109.9(4) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
C37 C46 C45 112.7(5) . . ?
C37 C46 H46 108.5 . . ?
C37 C46 C47 110.6(4) . . ?
C45 C46 H46 108.5 . . ?
C47 C46 C45 107.9(4) . . ?
C47 C46 H46 108.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Cl4 Pd2 Cl3 177.80(5) . . ?
N6 Pd2 Cl3 88.98(10) . . ?
N6 Pd2 Cl4 90.96(10) . . ?
C96 Pd2 Cl3 89.12(9) . . ?
C96 Pd2 Cl4 91.05(9) . . ?
C96 Pd2 N6 176.44(13) . . ?
C61 N4 C80 124.5(2) . . ?
C96 N4 C61 109.6(2) . . ?
C96 N4 C80 125.0(2) . . ?
C62 N5 C64 123.5(2) . . ?
C96 N5 C62 109.3(2) . . ?
C96 N5 C64 126.6(2) . . ?
C88 N6 Pd2 119.3(3) . . ?
C94 N6 Pd2 121.7(3) . . ?
C94 N6 C88 118.9(4) . . ?
C56 C010 C55 125.9(4) . . ?
C56 C010 C60 120.0(4) . . ?
C60 C010 C55 113.9(3) . . ?
C50 C49 C54 119.7(3) . . ?
C50 C49 C63 126.3(3) . . ?
C54 C49 C63 113.9(3) . . ?
C49 C50 H50 120.3 . . ?
C49 C50 C51 119.4(4) . . ?
C51 C50 H50 120.3 . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.3(4) . . ?
C52 C51 H51 119.9 . . ?
C51 C52 H52 119.3 . . ?
C51 C52 C53 121.4(4) . . ?
C53 C52 H52 119.3 . . ?
C52 C53 H53 120.8 . . ?
C54 C53 C52 118.5(4) . . ?
C54 C53 H53 120.8 . . ?
C49 C54 C55 113.2(3) . . ?
C53 C54 C49 120.7(3) . . ?
C53 C54 C55 126.0(3) . . ?
C010 C55 C54 102.9(3) . . ?
C010 C55 H55 114.0 . . ?
C54 C55 H55 114.0 . . ?
C61 C55 C010 105.5(3) . . ?
C61 C55 C54 105.3(2) . . ?
C61 C55 H55 114.0 . . ?
C010 C56 H56 120.9 . . ?
C010 C56 C57 118.1(5) . . ?
C57 C56 H56 120.9 . . ?
C56 C57 H57 119.2 . . ?
C58 C57 C56 121.7(5) . . ?
C58 C57 H57 119.2 . . ?
C57 C58 H58 119.5 . . ?
C57 C58 C59 121.0(5) . . ?
C59 C58 H58 119.5 . . ?
C58 C59 H59 120.9 . . ?
C60 C59 C58 118.1(5) . . ?
C60 C59 H59 120.9 . . ?
C010 C60 C63 113.3(3) . . ?
C59 C60 C010 121.0(3) . . ?
C59 C60 C63 125.5(4) . . ?
N4 C61 C55 137.6(3) . . ?
C62 C61 N4 107.5(2) . . ?
C62 C61 C55 114.3(3) . . ?
N5 C62 C63 135.5(3) . . ?
C61 C62 N5 108.0(2) . . ?
C61 C62 C63 116.1(3) . . ?
C49 C63 H63 114.3 . . ?
C60 C63 C49 104.1(3) . . ?
C60 C63 H63 114.3 . . ?
C62 C63 C49 105.0(3) . . ?
C62 C63 C60 103.7(2) . . ?
C62 C63 H63 114.3 . . ?
C65 C64 N5 119.9(3) . . ?
C65 C64 C72 122.2(3) . . ?
C72 C64 N5 117.7(3) . . ?
C64 C65 C67 124.4(3) . . ?
C64 C65 C69 117.4(3) . . ?
C69 C65 C67 118.1(3) . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C67 C66 H66A 109.5 . . ?
C67 C66 H66B 109.5 . . ?
C67 C66 H66C 109.5 . . ?
C65 C67 C66 110.7(4) . . ?
C65 C67 H67 107.9 . . ?
C65 C67 C68 111.6(3) . . ?
C66 C67 H67 107.9 . . ?
C66 C67 C68 110.7(4) . . ?
C68 C67 H67 107.9 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C65 C69 H69 119.4 . . ?
C70 C69 C65 121.1(4) . . ?
C70 C69 H69 119.4 . . ?
C69 C70 H70 119.8 . . ?
C69 C70 C71 120.3(4) . . ?
C71 C70 H70 119.8 . . ?
C70 C71 H71 119.1 . . ?
C70 C71 C72 121.7(3) . . ?
C72 C71 H71 119.1 . . ?
C64 C72 C73 124.0(3) . . ?
C71 C72 C64 117.1(3) . . ?
C71 C72 C73 118.9(3) . . ?
C72 C73 H73 108.2 . . ?
C72 C73 C74 110.3(4) . . ?
C72 C73 C75 112.0(4) . . ?
C74 C73 H73 108.2 . . ?
C74 C73 C75 109.6(3) . . ?
C75 C73 H73 108.2 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C77 C76 H76A 109.5 . . ?
C77 C76 H76B 109.5 . . ?
C77 C76 H76C 109.5 . . ?
C76 C77 H77 108.2 . . ?
C78 C77 C76 107.5(5) . . ?
C78 C77 H77 108.2 . . ?
C79 C77 C76 112.9(6) . . ?
C79 C77 H77 108.2 . . ?
C79 C77 C78 111.8(4) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 C79 C77 123.9(4) . . ?
C80 C79 C84 116.8(5) . . ?
C84 C79 C77 119.3(4) . . ?
C79 C80 N4 118.6(4) . . ?
C79 C80 C81 123.5(4) . . ?
C81 C80 N4 117.9(3) . . ?
C80 C81 C86 123.0(4) . . ?
C82 C81 C80 116.9(5) . . ?
C82 C81 C86 120.0(5) . . ?
C81 C82 H82 119.8 . . ?
C83 C82 C81 120.5(6) . . ?
C83 C82 H82 119.8 . . ?
C82 C83 H83 118.8 . . ?
C84 C83 C82 122.4(5) . . ?
C84 C83 H83 118.8 . . ?
C79 C84 H84 120.0 . . ?
C83 C84 C79 120.0(5) . . ?
C83 C84 H84 120.0 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C86 C85 H85A 109.5 . . ?
C86 C85 H85B 109.5 . . ?
C86 C85 H85C 109.5 . . ?
C81 C86 C85 110.7(4) . . ?
C81 C86 H86 107.7 . . ?
C81 C86 C87 114.1(5) . . ?
C85 C86 H86 107.7 . . ?
C85 C86 C87 108.8(5) . . ?
C87 C86 H86 107.7 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
N6 C88 H88 118.3 . . ?
N6 C88 C89 123.4(5) . . ?
C89 C88 H88 118.3 . . ?
C88 C89 C90 119.6(5) . . ?
C91 C89 C88 115.9(5) . . ?
C91 C89 C90 124.4(5) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91 118.7 . . ?
C92 C91 C89 122.5(4) . . ?
C92 C91 H91 118.7 . . ?
C91 C92 C93 123.6(5) . . ?
C91 C92 C94 117.1(5) . . ?
C94 C92 C93 119.3(6) . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
N6 C94 C92 122.1(5) . . ?
N6 C94 H94 118.9 . . ?
C92 C94 H94 118.9 . . ?
N4 C96 Pd2 125.4(2) . . ?
N4 C96 N5 105.6(2) . . ?
N5 C96 Pd2 128.4(2) . . ?
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 2.2869(10) . ?
Pd1 Cl2 2.2962(9) . ?
Pd1 N3 2.078(3) . ?
Pd1 C00D 1.976(3) . ?
N1 C00D 1.359(3) . ?
N1 C16 1.456(4) . ?
N1 C21 1.390(3) . ?
N2 C00D 1.368(4) . ?
N2 C20 1.385(3) . ?
N2 C36 1.446(4) . ?
N3 C1 1.324(4) . ?
N3 C6 1.338(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.374(5) . ?
C2 C3 1.376(6) . ?
C2 C7 1.508(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(6) . ?
C4 C5 1.503(5) . ?
C4 C6 1.372(5) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 C9 1.535(6) . ?
C9 H9 0.9800 . ?
C9 C10 1.510(6) . ?
C9 C11 1.507(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.396(5) . ?
C11 C16 1.402(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.362(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.360(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.405(5) . ?
C15 C16 1.393(4) . ?
C15 C18 1.511(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 C18 1.536(6) . ?
C18 H18 0.9800 . ?
C18 C19 1.547(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.333(4) . ?
C20 C29 1.516(4) . ?
C21 C22 1.510(4) . ?
C22 H22 0.9800 . ?
C22 C23 1.528(5) . ?
C22 C35 1.547(5) . ?
C23 C24 1.387(5) . ?
C23 C28 1.395(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.384(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.354(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.421(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.368(6) . ?
C28 C29 1.532(5) . ?
C29 H29 0.9800 . ?
C29 C30 1.542(5) . ?
C30 C31 1.386(5) . ?
C30 C35 1.396(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.389(8) . ?
C32 H32 0.9300 . ?
C32 C33 1.354(9) . ?
C33 H33 0.9300 . ?
C33 C34 1.400(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.377(6) . ?
C36 C37 1.402(5) . ?
C36 C41 1.390(5) . ?
C37 C38 1.380(6) . ?
C37 C46 1.522(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.359(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.360(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.396(5) . ?
C41 C42 1.522(5) . ?
C42 H42 0.9800 . ?
C42 C43 1.524(5) . ?
C42 C44 1.523(6) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C45 C46 1.542(7) . ?
C46 H46 0.9800 . ?
C46 C47 1.527(7) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
Pd2 Cl3 2.3127(10) . ?
Pd2 Cl4 2.2723(11) . ?
Pd2 N6 2.122(3) . ?
Pd2 C96 1.969(3) . ?
N4 C61 1.383(4) . ?
N4 C80 1.460(4) . ?
N4 C96 1.364(4) . ?
N5 C62 1.383(3) . ?
N5 C64 1.454(3) . ?
N5 C96 1.366(4) . ?
N6 C88 1.334(5) . ?
N6 C94 1.331(5) . ?
C010 C55 1.525(5) . ?
C010 C56 1.386(5) . ?
C010 C60 1.395(5) . ?
C49 C50 1.385(5) . ?
C49 C54 1.393(5) . ?
C49 C63 1.534(5) . ?
C50 H50 0.9300 . ?
C50 C51 1.387(6) . ?
C51 H51 0.9300 . ?
C51 C52 1.352(7) . ?
C52 H52 0.9300 . ?
C52 C53 1.399(6) . ?
C53 H53 0.9300 . ?
C53 C54 1.371(5) . ?
C54 C55 1.539(4) . ?
C55 H55 0.9800 . ?
C55 C61 1.515(4) . ?
C56 H56 0.9300 . ?
C56 C57 1.393(8) . ?
C57 H57 0.9300 . ?
C57 C58 1.350(9) . ?
C58 H58 0.9300 . ?
C58 C59 1.396(7) . ?
C59 H59 0.9300 . ?
C59 C60 1.380(6) . ?
C60 C63 1.533(4) . ?
C61 C62 1.332(4) . ?
C62 C63 1.510(4) . ?
C63 H63 0.9800 . ?
C64 C65 1.389(4) . ?
C64 C72 1.400(4) . ?
C65 C67 1.512(5) . ?
C65 C69 1.397(5) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C66 C67 1.518(6) . ?
C67 H67 0.9800 . ?
C67 C68 1.538(6) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69 0.9300 . ?
C69 C70 1.361(6) . ?
C70 H70 0.9300 . ?
C70 C71 1.365(6) . ?
C71 H71 0.9300 . ?
C71 C72 1.383(5) . ?
C72 C73 1.503(5) . ?
C73 H73 0.9800 . ?
C73 C74 1.527(6) . ?
C73 C75 1.534(6) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C76 C77 1.570(6) . ?
C77 H77 0.9800 . ?
C77 C78 1.512(8) . ?
C77 C79 1.480(7) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 C80 1.389(5) . ?
C79 C84 1.416(7) . ?
C80 C81 1.410(6) . ?
C81 C82 1.386(6) . ?
C81 C86 1.472(7) . ?
C82 H82 0.9300 . ?
C82 C83 1.373(9) . ?
C83 H83 0.9300 . ?
C83 C84 1.360(9) . ?
C84 H84 0.9300 . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C85 C86 1.521(8) . ?
C86 H86 0.9800 . ?
C86 C87 1.551(7) . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C88 H88 0.9300 . ?
C88 C89 1.386(6) . ?
C89 C90 1.523(8) . ?
C89 C91 1.381(8) . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 H91 0.9300 . ?
C91 C92 1.359(8) . ?
C92 C93 1.503(8) . ?
C92 C94 1.398(6) . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C94 H94 0.9300 . ?
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 N3 C1 C2 179.5(3) . . . . ?
Pd1 N3 C6 C4 -177.9(3) . . . . ?
N1 C21 C22 C23 133.6(4) . . . . ?
N1 C21 C22 C35 -116.7(4) . . . . ?
N2 C20 C21 N1 -0.3(3) . . . . ?
N2 C20 C21 C22 -175.3(3) . . . . ?
N2 C20 C29 C28 -133.8(4) . . . . ?
N2 C20 C29 C30 117.8(4) . . . . ?
N2 C36 C37 C38 174.9(3) . . . . ?
N2 C36 C37 C46 -7.6(5) . . . . ?
N2 C36 C41 C40 -174.0(3) . . . . ?
N2 C36 C41 C42 10.2(4) . . . . ?
N3 C1 C2 C3 -1.8(7) . . . . ?
N3 C1 C2 C7 178.9(5) . . . . ?
C00D N1 C16 C11 67.4(4) . . . . ?
C00D N1 C16 C15 -114.2(3) . . . . ?
C00D N1 C21 C20 0.1(3) . . . . ?
C00D N1 C21 C22 173.6(3) . . . . ?
C00D N2 C20 C21 0.3(3) . . . . ?
C00D N2 C20 C29 -172.0(4) . . . . ?
C00D N2 C36 C37 -99.7(4) . . . . ?
C00D N2 C36 C41 78.2(4) . . . . ?
C1 N3 C6 C4 0.5(6) . . . . ?
C1 C2 C3 C4 1.0(7) . . . . ?
C2 C3 C4 C5 -179.4(4) . . . . ?
C2 C3 C4 C6 0.5(6) . . . . ?
C3 C4 C6 N3 -1.3(6) . . . . ?
C5 C4 C6 N3 178.6(4) . . . . ?
C6 N3 C1 C2 1.1(6) . . . . ?
C7 C2 C3 C4 -179.8(5) . . . . ?
C8 C9 C11 C12 -91.4(4) . . . . ?
C8 C9 C11 C16 85.5(4) . . . . ?
C9 C11 C12 C13 176.0(4) . . . . ?
C9 C11 C16 N1 3.3(4) . . . . ?
C9 C11 C16 C15 -175.0(3) . . . . ?
C10 C9 C11 C12 35.0(5) . . . . ?
C10 C9 C11 C16 -148.1(4) . . . . ?
C11 C12 C13 C14 -0.3(6) . . . . ?
C12 C11 C16 N1 -179.7(3) . . . . ?
C12 C11 C16 C15 1.9(5) . . . . ?
C12 C13 C14 C15 1.0(7) . . . . ?
C13 C14 C15 C16 -0.2(6) . . . . ?
C13 C14 C15 C18 -178.0(4) . . . . ?
C14 C15 C16 N1 -179.6(3) . . . . ?
C14 C15 C16 C11 -1.3(5) . . . . ?
C14 C15 C18 C17 60.6(5) . . . . ?
C14 C15 C18 C19 -60.5(5) . . . . ?
C16 N1 C00D Pd1 14.4(4) . . . . ?
C16 N1 C00D N2 -171.5(2) . . . . ?
C16 N1 C21 C20 171.6(3) . . . . ?
C16 N1 C21 C22 -15.0(5) . . . . ?
C16 C11 C12 C13 -1.1(5) . . . . ?
C16 C15 C18 C17 -117.1(4) . . . . ?
C16 C15 C18 C19 121.8(4) . . . . ?
C18 C15 C16 N1 -1.9(5) . . . . ?
C18 C15 C16 C11 176.4(3) . . . . ?
C20 N2 C00D Pd1 174.3(2) . . . . ?
C20 N2 C00D N1 -0.2(3) . . . . ?
C20 N2 C36 C37 78.7(4) . . . . ?
C20 N2 C36 C41 -103.4(4) . . . . ?
C20 C21 C22 C23 -53.3(4) . . . . ?
C20 C21 C22 C35 56.4(4) . . . . ?
C20 C29 C30 C31 -129.3(4) . . . . ?
C20 C29 C30 C35 53.6(4) . . . . ?
C21 N1 C00D Pd1 -174.0(2) . . . . ?
C21 N1 C00D N2 0.1(3) . . . . ?
C21 N1 C16 C11 -102.8(3) . . . . ?
C21 N1 C16 C15 75.6(4) . . . . ?
C21 C20 C29 C28 54.4(4) . . . . ?
C21 C20 C29 C30 -54.1(4) . . . . ?
C21 C22 C23 C24 -129.8(3) . . . . ?
C21 C22 C23 C28 54.4(3) . . . . ?
C21 C22 C35 C30 -54.6(4) . . . . ?
C21 C22 C35 C34 129.3(4) . . . . ?
C22 C23 C24 C25 -175.0(4) . . . . ?
C22 C23 C28 C27 173.1(4) . . . . ?
C22 C23 C28 C29 -2.2(4) . . . . ?
C23 C22 C35 C30 55.6(4) . . . . ?
C23 C22 C35 C34 -120.5(4) . . . . ?
C23 C24 C25 C26 0.4(7) . . . . ?
C23 C28 C29 C20 -51.4(4) . . . . ?
C23 C28 C29 C30 57.6(3) . . . . ?
C24 C23 C28 C27 -3.0(6) . . . . ?
C24 C23 C28 C29 -178.3(3) . . . . ?
C24 C25 C26 C27 0.9(8) . . . . ?
C25 C26 C27 C28 -3.3(7) . . . . ?
C26 C27 C28 C23 4.3(6) . . . . ?
C26 C27 C28 C29 178.9(4) . . . . ?
C27 C28 C29 C20 133.6(4) . . . . ?
C27 C28 C29 C30 -117.4(4) . . . . ?
C28 C23 C24 C25 0.6(6) . . . . ?
C28 C29 C30 C31 120.5(4) . . . . ?
C28 C29 C30 C35 -56.6(4) . . . . ?
C29 C20 C21 N1 173.9(3) . . . . ?
C29 C20 C21 C22 -1.1(4) . . . . ?
C29 C30 C31 C32 -178.6(4) . . . . ?
C29 C30 C35 C22 0.3(4) . . . . ?
C29 C30 C35 C34 176.7(3) . . . . ?
C30 C31 C32 C33 1.7(9) . . . . ?
C31 C30 C35 C22 -177.0(3) . . . . ?
C31 C30 C35 C34 -0.6(6) . . . . ?
C31 C32 C33 C34 0.5(10) . . . . ?
C32 C33 C34 C35 -2.8(8) . . . . ?
C33 C34 C35 C22 178.7(4) . . . . ?
C33 C34 C35 C30 2.8(6) . . . . ?
C35 C22 C23 C24 120.9(4) . . . . ?
C35 C22 C23 C28 -54.9(4) . . . . ?
C35 C30 C31 C32 -1.7(7) . . . . ?
C36 N2 C00D Pd1 -7.1(4) . . . . ?
C36 N2 C00D N1 178.4(3) . . . . ?
C36 N2 C20 C21 -178.3(3) . . . . ?
C36 N2 C20 C29 9.4(6) . . . . ?
C36 C37 C38 C39 -0.1(6) . . . . ?
C36 C37 C46 C45 135.6(4) . . . . ?
C36 C37 C46 C47 -103.4(4) . . . . ?
C36 C41 C42 C43 -140.5(4) . . . . ?
C36 C41 C42 C44 96.1(4) . . . . ?
C37 C36 C41 C40 3.8(5) . . . . ?
C37 C36 C41 C42 -172.0(3) . . . . ?
C37 C38 C39 C40 1.9(8) . . . . ?
C38 C37 C46 C45 -46.9(6) . . . . ?
C38 C37 C46 C47 74.0(5) . . . . ?
C38 C39 C40 C41 -0.9(7) . . . . ?
C39 C40 C41 C36 -1.9(6) . . . . ?
C39 C40 C41 C42 174.0(4) . . . . ?
C40 C41 C42 C43 43.8(5) . . . . ?
C40 C41 C42 C44 -79.6(4) . . . . ?
C41 C36 C37 C38 -2.9(5) . . . . ?
C41 C36 C37 C46 174.6(4) . . . . ?
C46 C37 C38 C39 -177.7(5) . . . . ?
Pd2 N6 C88 C89 177.6(4) . . . . ?
Pd2 N6 C94 C92 -177.4(3) . . . . ?
N4 C61 C62 N5 0.2(3) . . . . ?
N4 C61 C62 C63 -174.0(2) . . . . ?
N4 C80 C81 C82 -179.1(4) . . . . ?
N4 C80 C81 C86 -3.9(5) . . . . ?
N5 C62 C63 C49 134.4(3) . . . . ?
N5 C62 C63 C60 -116.7(3) . . . . ?
N5 C64 C65 C67 -1.8(5) . . . . ?
N5 C64 C65 C69 -178.6(3) . . . . ?
N5 C64 C72 C71 179.1(3) . . . . ?
N5 C64 C72 C73 2.0(5) . . . . ?
N6 C88 C89 C90 179.3(5) . . . . ?
N6 C88 C89 C91 -1.0(7) . . . . ?
C010 C55 C61 N4 116.9(4) . . . . ?
C010 C55 C61 C62 -53.7(3) . . . . ?
C010 C56 C57 C58 1.8(10) . . . . ?
C010 C60 C63 C49 54.1(4) . . . . ?
C010 C60 C63 C62 -55.5(4) . . . . ?
C49 C50 C51 C52 1.8(7) . . . . ?
C49 C54 C55 C010 56.8(3) . . . . ?
C49 C54 C55 C61 -53.5(4) . . . . ?
C50 C49 C54 C53 -0.9(6) . . . . ?
C50 C49 C54 C55 -177.2(3) . . . . ?
C50 C49 C63 C60 121.1(4) . . . . ?
C50 C49 C63 C62 -130.3(3) . . . . ?
C50 C51 C52 C53 -1.4(9) . . . . ?
C51 C52 C53 C54 -0.1(8) . . . . ?
C52 C53 C54 C49 1.3(7) . . . . ?
C52 C53 C54 C55 177.1(4) . . . . ?
C53 C54 C55 C010 -119.3(4) . . . . ?
C53 C54 C55 C61 130.4(4) . . . . ?
C54 C49 C50 C51 -0.6(6) . . . . ?
C54 C49 C63 C60 -55.8(4) . . . . ?
C54 C49 C63 C62 52.8(3) . . . . ?
C54 C55 C61 N4 -134.7(4) . . . . ?
C54 C55 C61 C62 54.7(4) . . . . ?
C55 C010 C56 C57 -179.4(5) . . . . ?
C55 C010 C60 C59 178.9(3) . . . . ?
C55 C010 C60 C63 3.1(4) . . . . ?
C55 C61 C62 N5 173.6(2) . . . . ?
C55 C61 C62 C63 -0.6(4) . . . . ?
C56 C010 C55 C54 117.9(4) . . . . ?
C56 C010 C55 C61 -131.9(4) . . . . ?
C56 C010 C60 C59 2.0(6) . . . . ?
C56 C010 C60 C63 -173.8(4) . . . . ?
C56 C57 C58 C59 0.5(12) . . . . ?
C57 C58 C59 C60 -1.5(10) . . . . ?
C58 C59 C60 C010 0.2(7) . . . . ?
C58 C59 C60 C63 175.5(5) . . . . ?
C59 C60 C63 C49 -121.5(4) . . . . ?
C59 C60 C63 C62 128.9(4) . . . . ?
C60 C010 C55 C54 -58.7(4) . . . . ?
C60 C010 C55 C61 51.5(4) . . . . ?
C60 C010 C56 C57 -3.0(7) . . . . ?
C61 N4 C80 C79 -90.0(4) . . . . ?
C61 N4 C80 C81 88.3(4) . . . . ?
C61 N4 C96 Pd2 170.9(2) . . . . ?
C61 N4 C96 N5 -0.9(3) . . . . ?
C61 C62 C63 C49 -53.6(3) . . . . ?
C61 C62 C63 C60 55.3(4) . . . . ?
C62 N5 C64 C65 102.5(3) . . . . ?
C62 N5 C64 C72 -73.6(4) . . . . ?
C62 N5 C96 Pd2 -170.5(2) . . . . ?
C62 N5 C96 N4 1.0(3) . . . . ?
C63 C49 C50 C51 -177.4(4) . . . . ?
C63 C49 C54 C53 176.2(3) . . . . ?
C63 C49 C54 C55 -0.1(4) . . . . ?
C64 N5 C62 C61 171.0(2) . . . . ?
C64 N5 C62 C63 -16.5(5) . . . . ?
C64 N5 C96 Pd2 18.1(4) . . . . ?
C64 N5 C96 N4 -170.5(2) . . . . ?
C64 C65 C67 C66 -105.1(4) . . . . ?
C64 C65 C67 C68 131.2(4) . . . . ?
C64 C65 C69 C70 0.7(7) . . . . ?
C64 C72 C73 C74 116.5(4) . . . . ?
C64 C72 C73 C75 -121.1(4) . . . . ?
C65 C64 C72 C71 3.1(5) . . . . ?
C65 C64 C72 C73 -174.0(3) . . . . ?
C65 C69 C70 C71 0.8(8) . . . . ?
C67 C65 C69 C70 -176.3(4) . . . . ?
C69 C65 C67 C66 71.7(5) . . . . ?
C69 C65 C67 C68 -52.0(5) . . . . ?
C69 C70 C71 C72 -0.4(8) . . . . ?
C70 C71 C72 C64 -1.5(6) . . . . ?
C70 C71 C72 C73 175.8(4) . . . . ?
C71 C72 C73 C74 -60.5(5) . . . . ?
C71 C72 C73 C75 61.9(5) . . . . ?
C72 C64 C65 C67 174.1(3) . . . . ?
C72 C64 C65 C69 -2.7(5) . . . . ?
C76 C77 C79 C80 -131.9(4) . . . . ?
C76 C77 C79 C84 49.9(6) . . . . ?
C77 C79 C80 N4 0.5(6) . . . . ?
C77 C79 C80 C81 -177.6(4) . . . . ?
C77 C79 C84 C83 178.7(5) . . . . ?
C78 C77 C79 C80 106.7(5) . . . . ?
C78 C77 C79 C84 -71.5(6) . . . . ?
C79 C80 C81 C82 -1.0(6) . . . . ?
C79 C80 C81 C86 174.2(4) . . . . ?
C80 N4 C61 C55 19.7(6) . . . . ?
C80 N4 C61 C62 -169.2(3) . . . . ?
C80 N4 C96 Pd2 -19.5(4) . . . . ?
C80 N4 C96 N5 168.7(3) . . . . ?
C80 C79 C84 C83 0.3(7) . . . . ?
C80 C81 C82 C83 0.2(7) . . . . ?
C80 C81 C86 C85 -91.2(5) . . . . ?
C80 C81 C86 C87 145.7(5) . . . . ?
C81 C82 C83 C84 0.8(9) . . . . ?
C82 C81 C86 C85 83.8(5) . . . . ?
C82 C81 C86 C87 -39.3(7) . . . . ?
C82 C83 C84 C79 -1.1(9) . . . . ?
C84 C79 C80 N4 178.8(4) . . . . ?
C84 C79 C80 C81 0.7(6) . . . . ?
C86 C81 C82 C83 -175.2(5) . . . . ?
C88 N6 C94 C92 -1.1(6) . . . . ?
C88 C89 C91 C92 0.7(7) . . . . ?
C89 C91 C92 C93 -178.3(5) . . . . ?
C89 C91 C92 C94 -0.6(8) . . . . ?
C90 C89 C91 C92 -179.6(6) . . . . ?
C91 C92 C94 N6 0.8(7) . . . . ?
C93 C92 C94 N6 178.6(5) . . . . ?
C94 N6 C88 C89 1.2(6) . . . . ?
C96 N4 C61 C55 -170.6(4) . . . . ?
C96 N4 C61 C62 0.5(3) . . . . ?
C96 N4 C80 C79 101.9(4) . . . . ?
C96 N4 C80 C81 -79.8(4) . . . . ?
C96 N5 C62 C61 -0.7(3) . . . . ?
C96 N5 C62 C63 171.7(3) . . . . ?
C96 N5 C64 C65 -87.2(4) . . . . ?
C96 N5 C64 C72 96.7(3) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.078 0.128 0.192 8.9 0.4 ?
2 0.000 0.500 0.000 274.1 51.3 ?
3 0.078 0.872 0.808 8.9 0.2 ?
4 0.287 0.083 0.217 9.7 0.0 ?
5 0.526 0.817 0.386 78.8 4.9 ?
6 0.474 0.183 0.614 78.8 4.9 ?
7 0.713 0.917 0.783 9.7 0.0 ?
