#------------------------------------------------------------------------------
#$Date: 2025-07-06 18:57:24 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300819 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/84/7718488.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_7718488
loop_
_publ_author_name
'Rayasingh, Amlan Ranjan'
'Manivannan, Vadivelu'
_publ_section_title
;
 Palladium(II) and platinum(II) complexes of disubstituted
 imidazo[1,5-a]pyridine and imidazolylpyridine: coordination
 chemistry, versatile catalysis, and biophysical study.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7741
_journal_page_last               7752
_journal_paper_doi               10.1039/d5dt00346f
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C72 H50 N20 Pd3, C18 H12 N5, 3(Cl)'
_chemical_formula_sum            'C90 H62 Cl3 N25 Pd3'
_chemical_formula_weight         1919.19
_chemical_name_systematic        c4
_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             2024-10-04
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2024-10-11 deposited with the CCDC.	2025-04-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.451(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.4490(10)
_cell_length_b                   29.6984(16)
_cell_length_c                   22.8003(15)
_cell_measurement_reflns_used    4783
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.8450
_cell_measurement_theta_min      2.5760
_cell_volume                     11070.6(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2760
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00  47.00   1.00   23.52    --  -17.48  19.00-120.00  103
  2  ω    -12.00  61.00   1.00   23.52    --   20.61 -99.00  30.00   73
  3  ω     24.00  62.00   1.00   23.52    --   20.61 -99.00-180.00   38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0125276000
_diffrn_orient_matrix_UB_12      -0.0173799000
_diffrn_orient_matrix_UB_13      -0.0159952000
_diffrn_orient_matrix_UB_21      0.0193615000
_diffrn_orient_matrix_UB_22      0.0161957000
_diffrn_orient_matrix_UB_23      -0.0130106000
_diffrn_orient_matrix_UB_31      0.0367363000
_diffrn_orient_matrix_UB_32      -0.0026191000
_diffrn_orient_matrix_UB_33      0.0260044000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_av_unetI/netI     0.1803
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            38453
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.267
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.23a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_description       block
_exptl_crystal_F_000             3864
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.139
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1157
_refine_ls_number_reflns         19441
_refine_ls_number_restraints     975
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.1662
_refine_ls_R_factor_gt           0.0804
_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)+(0.0714P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1659
_refine_ls_wR_factor_ref         0.2212
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8244
_reflns_number_total             19441
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00346f2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7718485--7718490.cif.'
_cod_database_code               7718488
_shelx_shelxl_version_number     2019/1
_chemical_oxdiff_formula         CHNPdCl
_chemical_oxdiff_usercomment     Mo
_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   0.959
_shelx_estimated_absorpt_t_min   0.920
_diffrn_oxdiff_ac4_digest_frames
;
018c50703de6f9585f6ccb0cdbbfffda29002264d1e
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 C1-C5 \\sim C1A-C5A
 with sigma of 0.04
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 C1-C3 \\sim C1A-C3A
 with sigma of 0.04
 C6-C2 \\sim C6-C2A
 with sigma of 0.04
 C6-N1 \\sim C6-N1A
 with sigma of 0.04
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 N1-C2 \\sim N1A-C2A
 with sigma of 0.04
 N1-C5 \\sim N1A-C5A
 with sigma of 0.02
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 C1-C2 \\sim C1A-C2A
 with sigma of 0.02
 C2-C4 \\sim C2A-C4A
 with sigma of 0.04
 N1-C4 \\sim N1A-C4A
 with sigma of 0.04
 C6-C1 \\sim C6-C1A
 with sigma of 0.02
 C1-N1 \\sim C1A-N1A
 with sigma of 0.02
 C3-C5 \\sim C3A-C5A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(C1A) = Uanis(C1)
4. Others
 Sof(N1A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=
 Sof(H3AA)=Sof(C1A)=1-FVAR(1)
 Sof(N1)=Sof(C1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3A)=Sof(C4)=Sof(H4)=Sof(C5)=
 Sof(H5)=FVAR(1)
 Fixed Sof: Cl4(0.5) Cl1(0.5) Cl2(0.5) Cl5(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 N3(H3), N19(H19), C2(H2), C3(H3A), C4(H4), C5(H5), C10(H10), C11(H11),
 C12(H12), C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19A),
 C20(H20), C21(H21), C22(H22), C27(H27), C28(H28), C29(H29), C30(H30), C33(H33),
  C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
 C45(H45), C46(H46), C47(H47), C48(H48), C51(H51), C52(H52), C53(H53), C54(H54),
  C55(H55), C56(H56), C57(H57), C58(H58), C63(H63), C64(H64), C65(H65),
 C66(H66), C69(H69), C70(H70), C71(H71), C72(H72), C73(H73), C74(H74), C75(H75),
  C76(H76), C81(H81), C82(H82), C83(H83), C84(H84), C87(H87), C88(H88),
 C89(H89), C90(H90), C4A(H4A), C5A(H5A), C2A(H2A), C3A(H3AA)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_original_sample_id c4
_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 1.822
_oxdiff_exptl_absorpt_empirical_full_min 0.582
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 1.11449(4) 0.16734(2) 0.21246(3) 0.0531(2) Uani 1 1 d . . . . .
Pd2 Pd 0.92085(4) 0.32782(2) 0.17947(3) 0.0450(2) Uani 1 1 d . U . . .
Pd3 Pd 0.75283(4) 0.17315(2) 0.23034(3) 0.0473(2) Uani 1 1 d . . . . .
N1 N 1.5023(17) 0.1269(10) 0.3927(15) 0.083(7) Uani 0.55(4) 1 d D U P A 1
N2 N 1.3670(5) 0.2030(3) 0.2756(4) 0.063(2) Uani 1 1 d . U . . .
N3 N 1.3650(5) 0.1282(3) 0.2863(4) 0.077(3) Uani 1 1 d . U . . .
H3 H 1.380471 0.101392 0.299532 0.092 Uiso 1 1 calc R U . . .
N4 N 1.1615(4) 0.2098(2) 0.1632(3) 0.0472(18) Uani 1 1 d . U . . .
N5 N 1.1598(5) 0.1152(3) 0.1752(4) 0.064(2) Uani 1 1 d . U . . .
N6 N 1.0649(4) 0.2144(2) 0.2528(3) 0.0434(18) Uani 1 1 d . U . . .
N7 N 1.0680(4) 0.1252(3) 0.2623(3) 0.0496(19) Uani 1 1 d . U . . .
N8 N 0.9863(4) 0.2243(3) 0.3130(3) 0.0489(19) Uani 1 1 d . U . . .
N9 N 1.0427(4) 0.3294(2) 0.1985(3) 0.0483(18) Uani 1 1 d . U . . .
N10 N 0.9439(3) 0.3392(2) 0.2699(3) 0.0389(18) Uani 1 1 d . U . . .
N11 N 0.9023(4) 0.3104(3) 0.0892(3) 0.0485(19) Uani 1 1 d . U . . .
N12 N 0.7980(4) 0.3242(2) 0.1585(3) 0.0471(18) Uani 1 1 d . U . . .
N13 N 0.8014(4) 0.2029(2) 0.1711(3) 0.0431(18) Uani 1 1 d . U . . .
N14 N 0.8855(4) 0.1905(3) 0.1157(3) 0.0485(19) Uani 1 1 d . U . . .
N15 N 0.8006(4) 0.1171(2) 0.2027(3) 0.054(2) Uani 1 1 d . U . . .
N16 N 0.7070(4) 0.1384(2) 0.2869(3) 0.0501(19) Uani 1 1 d . U . . .
N17 N 0.7143(4) 0.2298(2) 0.2600(3) 0.0505(19) Uani 1 1 d . U . . .
N18 N 0.5040(4) 0.2171(3) 0.1624(4) 0.058(2) Uani 1 1 d . U . . .
N19 N 0.4998(5) 0.1420(3) 0.1778(4) 0.060(2) Uani 1 1 d . U . . .
H19 H 0.481979 0.114776 0.173559 0.072 Uiso 1 1 calc R U . . .
N20 N 0.3725(6) 0.2081(3) 0.0466(4) 0.085(3) Uani 1 1 d . U . . .
C1 C 1.489(3) 0.1641(19) 0.357(3) 0.075(6) Uani 0.55(4) 1 d D U P A 1
C2 C 1.544(2) 0.1984(14) 0.3673(18) 0.099(8) Uani 0.55(4) 1 d D U P A 1
H2 H 1.528920 0.224559 0.343613 0.119 Uiso 0.55(4) 1 calc R U P A 1
C3 C 1.617(2) 0.1952(12) 0.4097(16) 0.107(9) Uani 0.55(4) 1 d D U P A 1
H3A H 1.655825 0.217744 0.414128 0.129 Uiso 0.55(4) 1 calc R U P A 1
C4 C 1.6345(16) 0.1602(12) 0.4452(17) 0.089(8) Uani 0.55(4) 1 d D U P A 1
H4 H 1.686881 0.157947 0.474862 0.107 Uiso 0.55(4) 1 calc R U P A 1
C5 C 1.5801(18) 0.1258(12) 0.4417(14) 0.093(8) Uani 0.55(4) 1 d D U P A 1
H5 H 1.593799 0.102435 0.470705 0.111 Uiso 0.55(4) 1 calc R U P A 1
C6 C 1.4061(7) 0.1664(4) 0.3070(5) 0.074(3) Uani 1 1 d D U . . .
C7 C 1.2969(6) 0.1869(4) 0.2331(4) 0.058(3) Uani 1 1 d . U . . .
C8 C 1.2944(6) 0.1398(4) 0.2405(4) 0.060(3) Uani 1 1 d . U . . .
C9 C 1.2410(6) 0.1066(3) 0.1998(5) 0.066(3) Uani 1 1 d . U . . .
C10 C 1.2706(7) 0.0655(4) 0.1813(6) 0.086(3) Uani 1 1 d . U . . .
H10 H 1.324567 0.056384 0.200543 0.103 Uiso 1 1 calc R U . . .
C11 C 1.2173(9) 0.0406(4) 0.1351(7) 0.107(4) Uani 1 1 d . U . . .
H11 H 1.235085 0.014692 0.120945 0.128 Uiso 1 1 calc R U . . .
C12 C 1.1374(9) 0.0536(4) 0.1093(6) 0.106(4) Uani 1 1 d . U . . .
H12 H 1.102306 0.036358 0.076998 0.127 Uiso 1 1 calc R U . . .
C13 C 1.1069(7) 0.0903(4) 0.1282(6) 0.093(4) Uani 1 1 d . U . . .
H13 H 1.052062 0.098264 0.110041 0.111 Uiso 1 1 calc R U . . .
C14 C 1.2440(5) 0.2144(3) 0.1823(4) 0.052(2) Uani 1 1 d . U . . .
C15 C 1.2768(6) 0.2454(3) 0.1520(5) 0.069(3) Uani 1 1 d . U . . .
H15 H 1.332916 0.250243 0.165447 0.083 Uiso 1 1 calc R U . . .
C16 C 1.2238(6) 0.2691(4) 0.1006(5) 0.078(3) Uani 1 1 d . U . . .
H16 H 1.244830 0.289987 0.079801 0.094 Uiso 1 1 calc R U . . .
C17 C 1.1422(6) 0.2618(4) 0.0813(5) 0.077(3) Uani 1 1 d . U . . .
H17 H 1.107329 0.277177 0.046705 0.092 Uiso 1 1 calc R U . . .
C18 C 1.1111(6) 0.2322(3) 0.1123(4) 0.063(3) Uani 1 1 d . U . . .
H18 H 1.054973 0.227253 0.098794 0.075 Uiso 1 1 calc R U . . .
C19 C 1.0762(6) 0.0804(3) 0.2670(5) 0.069(3) Uani 1 1 d . U . . .
H19A H 1.103187 0.065419 0.244099 0.082 Uiso 1 1 calc R U . . .
C20 C 1.0452(7) 0.0560(4) 0.3053(5) 0.083(3) Uani 1 1 d . U . . .
H20 H 1.053756 0.025141 0.309836 0.100 Uiso 1 1 calc R U . . .
C21 C 1.0015(7) 0.0780(4) 0.3366(6) 0.089(4) Uani 1 1 d . U . . .
H21 H 0.978313 0.061743 0.361031 0.107 Uiso 1 1 calc R U . . .
C22 C 0.9927(6) 0.1221(4) 0.3317(5) 0.072(3) Uani 1 1 d . U . . .
H22 H 0.963728 0.137135 0.353087 0.087 Uiso 1 1 calc R U . . .
C23 C 1.0262(5) 0.1454(3) 0.2953(4) 0.054(2) Uani 1 1 d . U . . .
C24 C 1.0238(5) 0.1954(3) 0.2880(4) 0.051(2) Uani 1 1 d . U . . .
C25 C 1.0496(5) 0.2599(3) 0.2556(4) 0.044(2) Uani 1 1 d . U . . .
C26 C 1.0898(5) 0.2948(3) 0.2307(4) 0.046(2) Uani 1 1 d . U . . .
C27 C 1.1747(5) 0.2944(3) 0.2440(4) 0.051(2) Uani 1 1 d . U . . .
H27 H 1.206641 0.270938 0.266885 0.061 Uiso 1 1 calc R U . . .
C28 C 1.2099(6) 0.3291(4) 0.2226(5) 0.069(3) Uani 1 1 d . U . . .
H28 H 1.266014 0.329310 0.230742 0.083 Uiso 1 1 calc R U . . .
C29 C 1.1617(6) 0.3633(4) 0.1891(5) 0.075(3) Uani 1 1 d . U . . .
H29 H 1.184526 0.386196 0.172682 0.091 Uiso 1 1 calc R U . . .
C30 C 1.0776(6) 0.3638(3) 0.1795(5) 0.074(3) Uani 1 1 d . U . . .
H30 H 1.045952 0.388278 0.159681 0.088 Uiso 1 1 calc R U . . .
C31 C 1.0021(5) 0.2655(3) 0.2922(4) 0.042(2) Uani 1 1 d . U . . .
C32 C 0.9738(5) 0.3062(3) 0.3138(4) 0.042(2) Uani 1 1 d . U . . .
C33 C 0.9806(5) 0.3121(3) 0.3743(4) 0.062(3) Uani 1 1 d . U . . .
H33 H 1.000498 0.288802 0.402857 0.074 Uiso 1 1 calc R U . . .
C34 C 0.9587(6) 0.3519(4) 0.3939(4) 0.073(3) Uani 1 1 d . U . . .
H34 H 0.961439 0.355017 0.435158 0.087 Uiso 1 1 calc R U . . .
C35 C 0.9326(6) 0.3875(4) 0.3530(5) 0.085(4) Uani 1 1 d . U . . .
H35 H 0.921591 0.415298 0.366993 0.102 Uiso 1 1 calc R U . . .
C36 C 0.9234(5) 0.3812(3) 0.2927(5) 0.064(3) Uani 1 1 d . U . . .
H36 H 0.903154 0.404677 0.264606 0.077 Uiso 1 1 calc R U . . .
C37 C 0.7536(5) 0.3618(3) 0.1556(4) 0.050(2) Uani 1 1 d . U . . .
H37 H 0.779611 0.389551 0.165740 0.060 Uiso 1 1 calc R U . . .
C38 C 0.6691(5) 0.3593(3) 0.1374(4) 0.065(3) Uani 1 1 d . U . . .
H38 H 0.638157 0.385276 0.133691 0.078 Uiso 1 1 calc R U . . .
C39 C 0.6314(6) 0.3176(4) 0.1247(4) 0.066(3) Uani 1 1 d . U . . .
H39 H 0.574871 0.315732 0.113611 0.079 Uiso 1 1 calc R U . . .
C40 C 0.6756(5) 0.2794(3) 0.1282(4) 0.051(2) Uani 1 1 d . U . . .
H40 H 0.650136 0.251406 0.119098 0.061 Uiso 1 1 calc R U . . .
C41 C 0.7605(5) 0.2834(3) 0.1458(3) 0.045(2) Uani 1 1 d . U . . .
C42 C 0.8126(5) 0.2422(3) 0.1475(4) 0.045(2) Uani 1 1 d . U . . .
C43 C 0.8635(5) 0.2359(3) 0.1123(4) 0.049(2) Uani 1 1 d . U . . .
C44 C 0.8871(5) 0.2669(3) 0.0719(4) 0.045(2) Uani 1 1 d . U . . .
C45 C 0.8919(5) 0.2529(4) 0.0144(4) 0.063(3) Uani 1 1 d . U . . .
H45 H 0.880709 0.223159 0.001359 0.075 Uiso 1 1 calc R U . . .
C46 C 0.9131(6) 0.2834(4) -0.0221(4) 0.066(3) Uani 1 1 d . U . . .
H46 H 0.921220 0.273733 -0.058267 0.079 Uiso 1 1 calc R U . . .
C47 C 0.9228(6) 0.3292(4) -0.0054(5) 0.075(3) Uani 1 1 d . U . . .
H47 H 0.932523 0.350547 -0.031821 0.089 Uiso 1 1 calc R U . . .
C48 C 0.9174(5) 0.3413(4) 0.0516(4) 0.065(3) Uani 1 1 d . U . . .
H48 H 0.924383 0.371263 0.064048 0.078 Uiso 1 1 calc R U . . .
C49 C 0.8466(5) 0.1728(3) 0.1515(4) 0.042(2) Uani 1 1 d . U . . .
C50 C 0.8456(5) 0.1252(3) 0.1668(4) 0.052(2) Uani 1 1 d . U . . .
C51 C 0.8839(6) 0.0905(4) 0.1485(5) 0.075(3) Uani 1 1 d . U . . .
H51 H 0.917937 0.096758 0.125917 0.090 Uiso 1 1 calc R U . . .
C52 C 0.8729(7) 0.0466(3) 0.1628(5) 0.078(3) Uani 1 1 d . U . . .
H52 H 0.897372 0.022896 0.149293 0.094 Uiso 1 1 calc R U . . .
C53 C 0.8239(6) 0.0391(4) 0.1980(5) 0.073(3) Uani 1 1 d . U . . .
H53 H 0.816174 0.009996 0.209870 0.087 Uiso 1 1 calc R U . . .
C54 C 0.7878(6) 0.0738(4) 0.2149(5) 0.077(3) Uani 1 1 d . U . . .
H54 H 0.752012 0.067919 0.236138 0.093 Uiso 1 1 calc R U . . .
C55 C 0.7589(6) 0.1166(3) 0.3379(5) 0.068(3) Uani 1 1 d . U . . .
H55 H 0.814373 0.123430 0.351250 0.082 Uiso 1 1 calc R U . . .
C56 C 0.7331(7) 0.0856(4) 0.3695(5) 0.080(3) Uani 1 1 d . U . . .
H56 H 0.769625 0.072451 0.405437 0.096 Uiso 1 1 calc R U . . .
C57 C 0.6497(7) 0.0733(3) 0.3475(5) 0.077(3) Uani 1 1 d . U . . .
H57 H 0.630600 0.050163 0.366232 0.092 Uiso 1 1 calc R U . . .
C58 C 0.5983(6) 0.0966(3) 0.2979(4) 0.061(3) Uani 1 1 d . U . . .
H58 H 0.542773 0.089680 0.283411 0.073 Uiso 1 1 calc R U . . .
C59 C 0.6262(6) 0.1303(3) 0.2682(4) 0.053(2) Uani 1 1 d . U . . .
C60 C 0.5714(6) 0.1579(3) 0.2188(4) 0.053(2) Uani 1 1 d . U . . .
C61 C 0.5747(5) 0.2045(3) 0.2086(4) 0.048(2) Uani 1 1 d . U . . .
C62 C 0.6337(6) 0.2378(3) 0.2451(4) 0.056(2) Uani 1 1 d . U . . .
C63 C 0.6077(7) 0.2778(4) 0.2622(5) 0.078(3) Uani 1 1 d . U . . .
H63 H 0.552064 0.283520 0.251681 0.094 Uiso 1 1 calc R U . . .
C64 C 0.6649(8) 0.3098(4) 0.2953(6) 0.086(3) Uani 1 1 d . U . . .
H64 H 0.647711 0.337349 0.305546 0.103 Uiso 1 1 calc R U . . .
C65 C 0.7451(7) 0.3005(4) 0.3124(5) 0.082(3) Uani 1 1 d . U . . .
H65 H 0.784074 0.320690 0.336585 0.099 Uiso 1 1 calc R U . . .
C66 C 0.7683(6) 0.2604(3) 0.2932(4) 0.065(3) Uani 1 1 d . U . . .
H66 H 0.823757 0.254293 0.303872 0.079 Uiso 1 1 calc R U . . .
C67 C 0.4633(6) 0.1786(4) 0.1453(4) 0.055(3) Uani 1 1 d . U . . .
C68 C 0.3872(6) 0.1758(4) 0.0904(5) 0.058(3) Uani 1 1 d . U . . .
C69 C 0.3305(7) 0.1421(4) 0.0861(5) 0.097(4) Uani 1 1 d . U . . .
H69 H 0.340988 0.120315 0.117206 0.116 Uiso 1 1 calc R U . . .
C70 C 0.2565(8) 0.1410(5) 0.0339(6) 0.116(5) Uani 1 1 d . U . . .
H70 H 0.218784 0.117914 0.028890 0.139 Uiso 1 1 calc R U . . .
C71 C 0.2423(8) 0.1759(5) -0.0095(6) 0.117(5) Uani 1 1 d . U . . .
H71 H 0.192710 0.177990 -0.042512 0.140 Uiso 1 1 calc R U . . .
C72 C 0.3013(8) 0.2062(5) -0.0028(6) 0.105(4) Uani 1 1 d . U . . .
H72 H 0.292943 0.227526 -0.034231 0.126 Uiso 1 1 calc R U . . .
N21 N 0.3004(5) 0.3524(4) 0.3731(4) 0.087(3) Uani 1 1 d . U . . .
N22 N 0.2259(4) 0.2643(3) 0.3913(4) 0.066(2) Uani 1 1 d . U . . .
N23 N 0.1933(6) 0.1662(3) 0.4703(4) 0.081(3) Uani 1 1 d . U . . .
N24 N 0.1813(4) 0.2567(3) 0.4720(3) 0.053(2) Uani 1 1 d . U . . .
N25 N 0.1202(5) 0.3194(3) 0.5331(3) 0.063(2) Uani 1 1 d . U . . .
C73 C 0.2376(6) 0.1653(3) 0.3839(5) 0.066(3) Uani 1 1 d . U . . .
H73 H 0.248414 0.181491 0.352805 0.079 Uiso 1 1 calc R U . . .
C74 C 0.2472(7) 0.1194(4) 0.3871(5) 0.086(4) Uani 1 1 d . U . . .
H74 H 0.266733 0.103961 0.359712 0.104 Uiso 1 1 calc R U . . .
C75 C 0.2271(7) 0.0977(4) 0.4314(6) 0.093(4) Uani 1 1 d . U . . .
H75 H 0.230224 0.066396 0.433439 0.112 Uiso 1 1 calc R U . . .
C76 C 0.2017(8) 0.1209(4) 0.4743(5) 0.097(4) Uani 1 1 d . U . . .
H76 H 0.190574 0.105353 0.505785 0.116 Uiso 1 1 calc R U . . .
C77 C 0.2117(5) 0.1875(4) 0.4272(5) 0.057(3) Uani 1 1 d . U . . .
C78 C 0.2055(5) 0.2363(4) 0.4295(5) 0.058(3) Uani 1 1 d . U . . .
C79 C 0.2140(5) 0.3069(3) 0.4112(4) 0.053(2) Uani 1 1 d . U . . .
C80 C 0.2297(7) 0.3496(4) 0.3826(5) 0.074(3) Uani 1 1 d . U . . .
C81 C 0.1643(7) 0.3801(4) 0.3589(4) 0.073(3) Uani 1 1 d . U . . .
H81 H 0.112741 0.375003 0.360886 0.087 Uiso 1 1 calc R U . . .
C82 C 0.1842(8) 0.4194(4) 0.3315(6) 0.097(4) Uani 1 1 d . U . . .
H82 H 0.144590 0.441535 0.316015 0.116 Uiso 1 1 calc R U . . .
C83 C 0.2579(10) 0.4254(5) 0.3274(7) 0.111(5) Uani 1 1 d . U . . .
H83 H 0.271642 0.452424 0.312878 0.133 Uiso 1 1 calc R U . . .
C84 C 0.3118(9) 0.3913(5) 0.3448(6) 0.106(4) Uani 1 1 d . U . . .
H84 H 0.360533 0.394284 0.337142 0.127 Uiso 1 1 calc R U . . .
C85 C 0.1879(5) 0.3026(3) 0.4625(4) 0.051(2) Uani 1 1 d . U . . .
C86 C 0.1676(5) 0.3355(3) 0.5023(4) 0.050(2) Uani 1 1 d . U . . .
C87 C 0.1966(6) 0.3791(3) 0.5094(4) 0.068(3) Uani 1 1 d . U . . .
H87 H 0.230868 0.389260 0.488820 0.081 Uiso 1 1 calc R U . . .
C88 C 0.1723(7) 0.4074(4) 0.5486(5) 0.092(4) Uani 1 1 d . U . . .
H88 H 0.190731 0.436963 0.554856 0.110 Uiso 1 1 calc R U . . .
C89 C 0.1217(7) 0.3915(4) 0.5776(5) 0.085(4) Uani 1 1 d . U . . .
H89 H 0.103410 0.409806 0.603084 0.103 Uiso 1 1 calc R U . . .
C90 C 0.0990(6) 0.3474(4) 0.5674(5) 0.080(3) Uani 1 1 d . U . . .
H90 H 0.064629 0.336493 0.587460 0.096 Uiso 1 1 calc R U . . .
Cl3 Cl 0.9006(2) 0.44112(12) 0.1444(2) 0.1413(15) Uani 1 1 d . . . . .
Cl4 Cl 0.0405(5) 0.4977(3) 0.2388(4) 0.184(4) Uani 0.5 1 d . . P . .
Cl1 Cl 0.4718(5) 0.0466(3) 0.1601(4) 0.154(3) Uani 0.5 1 d . . P . .
Cl2 Cl 0.4323(5) 0.3043(3) 0.1269(4) 0.154(3) Uani 0.5 1 d . . P . .
Cl5 Cl 0.9964(5) 0.2489(3) 0.5118(3) 0.130(3) Uani 0.5 1 d . . P . .
N1A N 1.529(2) 0.2121(13) 0.3516(19) 0.098(8) Uani 0.45(4) 1 d D U P A 2
C4A C 1.638(2) 0.1837(15) 0.4406(17) 0.096(9) Uani 0.45(4) 1 d D U P A 2
H4A H 1.690052 0.186278 0.470134 0.116 Uiso 0.45(4) 1 calc R U P A 2
C5A C 1.610(2) 0.2167(14) 0.3958(17) 0.094(9) Uani 0.45(4) 1 d D U P A 2
H5A H 1.642418 0.241123 0.394503 0.112 Uiso 0.45(4) 1 calc R U P A 2
C2A C 1.521(3) 0.1432(15) 0.4020(19) 0.072(8) Uani 0.45(4) 1 d D U P A 2
H2A H 1.490666 0.117661 0.404023 0.087 Uiso 0.45(4) 1 calc R U P A 2
C3A C 1.594(2) 0.1494(15) 0.4432(19) 0.092(9) Uani 0.45(4) 1 d D U P A 2
H3AA H 1.615308 0.128403 0.475032 0.111 Uiso 0.45(4) 1 calc R U P A 2
C1A C 1.488(3) 0.174(2) 0.356(4) 0.075(6) Uani 0.45(4) 1 d D U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Pd1 N5 87.2(3) . . ?
N6 Pd1 N4 98.1(3) . . ?
N6 Pd1 N5 174.7(3) . . ?
N6 Pd1 N7 81.6(3) . . ?
N7 Pd1 N4 179.5(3) . . ?
N7 Pd1 N5 93.1(3) . . ?
N9 Pd2 N11 90.4(3) . . ?
N9 Pd2 N12 178.0(3) . . ?
N10 Pd2 N9 87.5(2) . . ?
N10 Pd2 N11 174.6(3) . . ?
N10 Pd2 N12 93.9(3) . . ?
N12 Pd2 N11 88.1(3) . . ?
N13 Pd3 N15 80.8(3) . . ?
N16 Pd3 N13 175.1(3) . . ?
N16 Pd3 N15 94.3(3) . . ?
N17 Pd3 N13 97.2(3) . . ?
N17 Pd3 N15 175.9(3) . . ?
N17 Pd3 N16 87.7(3) . . ?
C1 N1 C5 114(2) . . ?
C6 N2 C7 104.9(9) . . ?
C6 N3 H3 126.6 . . ?
C6 N3 C8 106.7(10) . . ?
C8 N3 H3 126.6 . . ?
C14 N4 Pd1 118.1(6) . . ?
C14 N4 C18 121.5(8) . . ?
C18 N4 Pd1 120.4(6) . . ?
C9 N5 Pd1 117.9(7) . . ?
C9 N5 C13 123.3(9) . . ?
C13 N5 Pd1 118.8(7) . . ?
C24 N6 Pd1 112.0(6) . . ?
C24 N6 C25 103.0(7) . . ?
C25 N6 Pd1 144.7(6) . . ?
C19 N7 Pd1 127.0(7) . . ?
C19 N7 C23 117.2(8) . . ?
C23 N7 Pd1 115.7(6) . . ?
C24 N8 C31 103.9(7) . . ?
C26 N9 Pd2 119.5(6) . . ?
C30 N9 Pd2 121.0(6) . . ?
C30 N9 C26 119.5(8) . . ?
C32 N10 Pd2 121.6(6) . . ?
C32 N10 C36 115.8(7) . . ?
C36 N10 Pd2 122.4(6) . . ?
C44 N11 Pd2 119.0(6) . . ?
C48 N11 Pd2 118.4(7) . . ?
C48 N11 C44 121.9(8) . . ?
C37 N12 Pd2 120.6(6) . . ?
C37 N12 C41 120.2(7) . . ?
C41 N12 Pd2 119.1(6) . . ?
C42 N13 Pd3 143.8(6) . . ?
C42 N13 C49 105.0(7) . . ?
C49 N13 Pd3 110.9(6) . . ?
C49 N14 C43 103.0(7) . . ?
C50 N15 Pd3 115.3(6) . . ?
C50 N15 C54 118.2(9) . . ?
C54 N15 Pd3 126.4(7) . . ?
C55 N16 Pd3 119.6(6) . . ?
C59 N16 Pd3 119.7(6) . . ?
C59 N16 C55 119.6(8) . . ?
C62 N17 Pd3 120.2(6) . . ?
C66 N17 Pd3 120.3(7) . . ?
C66 N17 C62 119.5(8) . . ?
C67 N18 C61 103.7(8) . . ?
C60 N19 H19 127.9 . . ?
C67 N19 H19 127.9 . . ?
C67 N19 C60 104.1(8) . . ?
C68 N20 C72 118.0(10) . . ?
N1 C1 C2 123.4(18) . . ?
N1 C1 C6 115(4) . . ?
C2 C1 C6 122(4) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121(3) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3A 120.8 . . ?
C4 C3 C2 118(3) . . ?
C4 C3 H3A 120.8 . . ?
C3 C4 H4 118.1 . . ?
C3 C4 C5 124(3) . . ?
C5 C4 H4 118.1 . . ?
N1 C5 H5 120.8 . . ?
C4 C5 N1 118(2) . . ?
C4 C5 H5 120.8 . . ?
N2 C6 C1 128(2) . . ?
N2 C6 C1A 116(3) . . ?
N3 C6 N2 112.8(10) . . ?
N3 C6 C1 119(2) . . ?
N3 C6 C1A 131(3) . . ?
N2 C7 C8 108.8(9) . . ?
N2 C7 C14 122.3(10) . . ?
C8 C7 C14 127.9(9) . . ?
N3 C8 C7 106.6(9) . . ?
N3 C8 C9 122.1(10) . . ?
C7 C8 C9 129.6(9) . . ?
N5 C9 C8 119.0(9) . . ?
N5 C9 C10 117.8(10) . . ?
C10 C9 C8 123.1(10) . . ?
C9 C10 H10 121.0 . . ?
C11 C10 C9 118.0(11) . . ?
C11 C10 H10 121.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.1(13) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 118.4 . . ?
C13 C12 C11 123.2(13) . . ?
C13 C12 H12 118.4 . . ?
N5 C13 H13 121.5 . . ?
C12 C13 N5 117.1(12) . . ?
C12 C13 H13 121.5 . . ?
N4 C14 C7 120.4(9) . . ?
N4 C14 C15 118.8(8) . . ?
C15 C14 C7 120.8(9) . . ?
C14 C15 H15 120.6 . . ?
C14 C15 C16 118.9(9) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(10) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.1(9) . . ?
C18 C17 H17 119.9 . . ?
N4 C18 H18 119.8 . . ?
C17 C18 N4 120.3(9) . . ?
C17 C18 H18 119.8 . . ?
N7 C19 H19A 119.4 . . ?
N7 C19 C20 121.1(10) . . ?
C20 C19 H19A 119.4 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.3(11) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.7(12) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.6(11) . . ?
C23 C22 H22 120.2 . . ?
N7 C23 C22 122.9(9) . . ?
N7 C23 C24 112.1(9) . . ?
C22 C23 C24 125.0(9) . . ?
N6 C24 C23 118.4(9) . . ?
N8 C24 N6 115.0(8) . . ?
N8 C24 C23 126.6(8) . . ?
N6 C25 C26 122.9(8) . . ?
C31 C25 N6 108.3(8) . . ?
C31 C25 C26 128.2(8) . . ?
N9 C26 C25 117.4(8) . . ?
N9 C26 C27 121.1(8) . . ?
C27 C26 C25 121.3(8) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 C26 119.1(9) . . ?
C28 C27 H27 120.5 . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.4(9) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 119.9(10) . . ?
C30 C29 H29 120.0 . . ?
N9 C30 C29 120.8(9) . . ?
N9 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
N8 C31 C32 119.4(8) . . ?
C25 C31 N8 109.7(8) . . ?
C25 C31 C32 130.8(8) . . ?
N10 C32 C31 115.8(7) . . ?
C33 C32 N10 121.8(9) . . ?
C33 C32 C31 122.3(9) . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.7(10) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.5(10) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 120.7 . . ?
C36 C35 C34 118.7(10) . . ?
C36 C35 H35 120.7 . . ?
N10 C36 H36 118.9 . . ?
C35 C36 N10 122.3(9) . . ?
C35 C36 H36 118.9 . . ?
N12 C37 H37 119.9 . . ?
N12 C37 C38 120.1(8) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 120.3 . . ?
C39 C38 C37 119.4(9) . . ?
C39 C38 H38 120.3 . . ?
C38 C39 H39 119.5 . . ?
C40 C39 C38 121.0(9) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 H40 121.0 . . ?
C39 C40 C41 117.9(9) . . ?
C41 C40 H40 121.0 . . ?
N12 C41 C40 121.3(8) . . ?
N12 C41 C42 118.3(7) . . ?
C40 C41 C42 120.3(8) . . ?
N13 C42 C41 123.2(7) . . ?
N13 C42 C43 109.0(8) . . ?
C43 C42 C41 126.0(8) . . ?
N14 C43 C42 108.3(8) . . ?
N14 C43 C44 120.7(8) . . ?
C42 C43 C44 130.7(9) . . ?
N11 C44 C43 119.1(8) . . ?
N11 C44 C45 119.2(9) . . ?
C45 C44 C43 121.7(8) . . ?
C44 C45 H45 120.4 . . ?
C46 C45 C44 119.3(10) . . ?
C46 C45 H45 120.4 . . ?
C45 C46 H46 119.7 . . ?
C45 C46 C47 120.7(10) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 121.2 . . ?
C48 C47 C46 117.6(10) . . ?
C48 C47 H47 121.2 . . ?
N11 C48 C47 121.1(10) . . ?
N11 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
N13 C49 C50 119.9(8) . . ?
N14 C49 N13 114.6(8) . . ?
N14 C49 C50 125.4(8) . . ?
N15 C50 C49 112.4(8) . . ?
N15 C50 C51 120.2(9) . . ?
C51 C50 C49 127.4(9) . . ?
C50 C51 H51 119.4 . . ?
C50 C51 C52 121.1(10) . . ?
C52 C51 H51 119.4 . . ?
C51 C52 H52 121.4 . . ?
C51 C52 C53 117.3(10) . . ?
C53 C52 H52 121.4 . . ?
C52 C53 H53 120.1 . . ?
C54 C53 C52 119.7(11) . . ?
C54 C53 H53 120.1 . . ?
N15 C54 H54 118.4 . . ?
C53 C54 N15 123.1(11) . . ?
C53 C54 H54 118.4 . . ?
N16 C55 H55 118.7 . . ?
C56 C55 N16 122.6(10) . . ?
C56 C55 H55 118.7 . . ?
C55 C56 H56 120.5 . . ?
C55 C56 C57 119.0(10) . . ?
C57 C56 H56 120.5 . . ?
C56 C57 H57 121.2 . . ?
C58 C57 C56 117.5(10) . . ?
C58 C57 H57 121.2 . . ?
C57 C58 H58 119.0 . . ?
C57 C58 C59 121.9(10) . . ?
C59 C58 H58 119.0 . . ?
N16 C59 C58 119.0(9) . . ?
N16 C59 C60 118.5(9) . . ?
C58 C59 C60 122.6(9) . . ?
N19 C60 C59 122.4(9) . . ?
N19 C60 C61 108.0(8) . . ?
C61 C60 C59 129.2(9) . . ?
N18 C61 C60 108.6(8) . . ?
N18 C61 C62 121.4(9) . . ?
C60 C61 C62 129.2(9) . . ?
N17 C62 C61 119.5(9) . . ?
N17 C62 C63 119.8(9) . . ?
C63 C62 C61 120.6(9) . . ?
C62 C63 H63 120.1 . . ?
C62 C63 C64 119.8(11) . . ?
C64 C63 H63 120.1 . . ?
C63 C64 H64 120.2 . . ?
C65 C64 C63 119.6(11) . . ?
C65 C64 H64 120.2 . . ?
C64 C65 H65 120.8 . . ?
C64 C65 C66 118.5(10) . . ?
C66 C65 H65 120.8 . . ?
N17 C66 C65 122.7(10) . . ?
N17 C66 H66 118.7 . . ?
C65 C66 H66 118.7 . . ?
N18 C67 N19 115.5(8) . . ?
N18 C67 C68 121.8(10) . . ?
N19 C67 C68 122.4(10) . . ?
N20 C68 C67 118.2(9) . . ?
N20 C68 C69 121.1(10) . . ?
C69 C68 C67 120.6(10) . . ?
C68 C69 H69 120.2 . . ?
C68 C69 C70 119.6(12) . . ?
C70 C69 H69 120.2 . . ?
C69 C70 H70 121.2 . . ?
C71 C70 C69 117.6(13) . . ?
C71 C70 H70 121.2 . . ?
C70 C71 H71 120.6 . . ?
C72 C71 C70 118.7(13) . . ?
C72 C71 H71 120.6 . . ?
N20 C72 H72 117.6 . . ?
C71 C72 N20 124.7(13) . . ?
C71 C72 H72 117.6 . . ?
C80 N21 C84 115.2(11) . . ?
C78 N22 C79 104.6(8) . . ?
C77 N23 C76 119.1(10) . . ?
C78 N24 C85 105.5(8) . . ?
C90 N25 C86 116.6(10) . . ?
C74 C73 H73 120.0 . . ?
C74 C73 C77 120.0(11) . . ?
C77 C73 H73 120.0 . . ?
C73 C74 H74 121.4 . . ?
C75 C74 C73 117.2(12) . . ?
C75 C74 H74 121.4 . . ?
C74 C75 H75 119.3 . . ?
C74 C75 C76 121.4(12) . . ?
C76 C75 H75 119.3 . . ?
N23 C76 C75 120.1(12) . . ?
N23 C76 H76 120.0 . . ?
C75 C76 H76 120.0 . . ?
N23 C77 C73 122.2(10) . . ?
N23 C77 C78 114.6(10) . . ?
C73 C77 C78 123.2(10) . . ?
N22 C78 C77 123.8(10) . . ?
N24 C78 N22 114.4(9) . . ?
N24 C78 C77 121.8(10) . . ?
N22 C79 C80 124.2(9) . . ?
N22 C79 C85 108.6(9) . . ?
C85 C79 C80 127.1(10) . . ?
N21 C80 C79 116.6(11) . . ?
N21 C80 C81 124.7(11) . . ?
C81 C80 C79 117.8(10) . . ?
C80 C81 H81 122.9 . . ?
C80 C81 C82 114.1(11) . . ?
C82 C81 H81 122.9 . . ?
C81 C82 H82 119.0 . . ?
C83 C82 C81 122.0(13) . . ?
C83 C82 H82 119.0 . . ?
C82 C83 H83 121.0 . . ?
C82 C83 C84 118.0(15) . . ?
C84 C83 H83 121.0 . . ?
N21 C84 H84 117.5 . . ?
C83 C84 N21 125.0(13) . . ?
C83 C84 H84 117.5 . . ?
N24 C85 C79 106.8(9) . . ?
N24 C85 C86 120.5(8) . . ?
C79 C85 C86 132.7(10) . . ?
N25 C86 C85 114.4(9) . . ?
N25 C86 C87 122.7(10) . . ?
C87 C86 C85 122.9(9) . . ?
C86 C87 H87 121.3 . . ?
C86 C87 C88 117.3(10) . . ?
C88 C87 H87 121.3 . . ?
C87 C88 H88 120.1 . . ?
C89 C88 C87 119.8(11) . . ?
C89 C88 H88 120.1 . . ?
C88 C89 H89 121.7 . . ?
C88 C89 C90 116.7(12) . . ?
C90 C89 H89 121.7 . . ?
N25 C90 C89 126.8(12) . . ?
N25 C90 H90 116.6 . . ?
C89 C90 H90 116.6 . . ?
C1A N1A C5A 116(2) . . ?
C5A C4A H4A 118.8 . . ?
C3A C4A H4A 118.8 . . ?
C3A C4A C5A 122(3) . . ?
N1A C5A H5A 121.2 . . ?
C4A C5A N1A 118(3) . . ?
C4A C5A H5A 121.2 . . ?
C3A C2A H2A 120.3 . . ?
C3A C2A C1A 119(3) . . ?
C1A C2A H2A 120.3 . . ?
C4A C3A C2A 122(4) . . ?
C4A C3A H3AA 119.1 . . ?
C2A C3A H3AA 119.1 . . ?
N1A C1A C6 118(4) . . ?
N1A C1A C2A 122.5(19) . . ?
C2A C1A C6 120(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N4 2.042(7) . ?
Pd1 N5 2.053(8) . ?
Pd1 N6 2.027(7) . ?
Pd1 N7 2.040(7) . ?
Pd2 N9 2.016(7) . ?
Pd2 N10 1.987(6) . ?
Pd2 N11 2.035(7) . ?
Pd2 N12 2.030(6) . ?
Pd3 N13 2.030(7) . ?
Pd3 N15 2.056(7) . ?
Pd3 N16 2.021(7) . ?
Pd3 N17 2.016(7) . ?
N1 C1 1.34(6) . ?
N1 C5 1.42(3) . ?
N2 C6 1.347(12) . ?
N2 C7 1.354(11) . ?
N3 H3 0.8600 . ?
N3 C6 1.338(12) . ?
N3 C8 1.351(10) . ?
N4 C14 1.357(10) . ?
N4 C18 1.360(10) . ?
N5 C9 1.353(11) . ?
N5 C13 1.361(11) . ?
N6 C24 1.372(10) . ?
N6 C25 1.382(10) . ?
N7 C19 1.339(11) . ?
N7 C23 1.357(10) . ?
N8 C24 1.321(10) . ?
N8 C31 1.375(10) . ?
N9 C26 1.360(10) . ?
N9 C30 1.336(10) . ?
N10 C32 1.368(10) . ?
N10 C36 1.442(10) . ?
N11 C44 1.351(10) . ?
N11 C48 1.344(10) . ?
N12 C37 1.348(9) . ?
N12 C41 1.360(10) . ?
N13 C42 1.330(10) . ?
N13 C49 1.367(10) . ?
N14 C43 1.397(10) . ?
N14 C49 1.339(10) . ?
N15 C50 1.338(10) . ?
N15 C54 1.350(11) . ?
N16 C55 1.363(10) . ?
N16 C59 1.345(10) . ?
N17 C62 1.346(10) . ?
N17 C66 1.336(10) . ?
N18 C61 1.366(10) . ?
N18 C67 1.330(11) . ?
N19 H19 0.8600 . ?
N19 C60 1.358(10) . ?
N19 C67 1.344(11) . ?
N20 C68 1.342(11) . ?
N20 C72 1.356(13) . ?
C1 C2 1.36(5) . ?
C1 C6 1.499(18) . ?
C2 H2 0.9300 . ?
C2 C3 1.31(4) . ?
C3 H3A 0.9300 . ?
C3 C4 1.29(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.38(3) . ?
C5 H5 0.9300 . ?
C6 C1A 1.502(19) . ?
C7 C8 1.412(13) . ?
C7 C14 1.455(12) . ?
C8 C9 1.447(13) . ?
C9 C10 1.445(13) . ?
C10 H10 0.9300 . ?
C10 C11 1.355(14) . ?
C11 H11 0.9300 . ?
C11 C12 1.366(15) . ?
C12 H12 0.9300 . ?
C12 C13 1.348(14) . ?
C13 H13 0.9300 . ?
C14 C15 1.388(12) . ?
C15 H15 0.9300 . ?
C15 C16 1.402(12) . ?
C16 H16 0.9300 . ?
C16 C17 1.354(12) . ?
C17 H17 0.9300 . ?
C17 C18 1.354(12) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9300 . ?
C19 C20 1.380(13) . ?
C20 H20 0.9300 . ?
C20 C21 1.376(14) . ?
C21 H21 0.9300 . ?
C21 C22 1.319(13) . ?
C22 H22 0.9300 . ?
C22 C23 1.359(12) . ?
C23 C24 1.494(12) . ?
C25 C26 1.474(11) . ?
C25 C31 1.375(11) . ?
C26 C27 1.405(11) . ?
C27 H27 0.9300 . ?
C27 C28 1.373(12) . ?
C28 H28 0.9300 . ?
C28 C29 1.370(13) . ?
C29 H29 0.9300 . ?
C29 C30 1.406(12) . ?
C30 H30 0.9300 . ?
C31 C32 1.455(11) . ?
C32 C33 1.354(11) . ?
C33 H33 0.9300 . ?
C33 C34 1.364(12) . ?
C34 H34 0.9300 . ?
C34 C35 1.376(13) . ?
C35 H35 0.9300 . ?
C35 C36 1.341(12) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.386(10) . ?
C38 H38 0.9300 . ?
C38 C39 1.384(12) . ?
C39 H39 0.9300 . ?
C39 C40 1.359(11) . ?
C40 H40 0.9300 . ?
C40 C41 1.399(10) . ?
C41 C42 1.515(11) . ?
C42 C43 1.403(11) . ?
C43 C44 1.459(11) . ?
C44 C45 1.404(11) . ?
C45 H45 0.9300 . ?
C45 C46 1.365(12) . ?
C46 H46 0.9300 . ?
C46 C47 1.407(13) . ?
C47 H47 0.9300 . ?
C47 C48 1.383(13) . ?
C48 H48 0.9300 . ?
C49 C50 1.457(11) . ?
C50 C51 1.373(12) . ?
C51 H51 0.9300 . ?
C51 C52 1.374(13) . ?
C52 H52 0.9300 . ?
C52 C53 1.379(13) . ?
C53 H53 0.9300 . ?
C53 C54 1.334(13) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C55 C56 1.339(13) . ?
C56 H56 0.9300 . ?
C56 C57 1.412(13) . ?
C57 H57 0.9300 . ?
C57 C58 1.362(12) . ?
C58 H58 0.9300 . ?
C58 C59 1.388(12) . ?
C59 C60 1.451(12) . ?
C60 C61 1.407(12) . ?
C61 C62 1.459(12) . ?
C62 C63 1.378(12) . ?
C63 H63 0.9300 . ?
C63 C64 1.393(13) . ?
C64 H64 0.9300 . ?
C64 C65 1.343(13) . ?
C65 H65 0.9300 . ?
C65 C66 1.377(12) . ?
C66 H66 0.9300 . ?
C67 C68 1.474(12) . ?
C68 C69 1.386(13) . ?
C69 H69 0.9300 . ?
C69 C70 1.418(14) . ?
C70 H70 0.9300 . ?
C70 C71 1.393(16) . ?
C71 H71 0.9300 . ?
C71 C72 1.335(15) . ?
C72 H72 0.9300 . ?
N21 C80 1.329(12) . ?
N21 C84 1.370(14) . ?
N22 C78 1.340(11) . ?
N22 C79 1.382(11) . ?
N23 C76 1.351(12) . ?
N23 C77 1.301(12) . ?
N24 C78 1.331(11) . ?
N24 C85 1.390(11) . ?
N25 C86 1.347(11) . ?
N25 C90 1.281(12) . ?
C73 H73 0.9300 . ?
C73 C74 1.372(13) . ?
C73 C77 1.387(13) . ?
C74 H74 0.9300 . ?
C74 C75 1.345(15) . ?
C75 H75 0.9300 . ?
C75 C76 1.390(15) . ?
C76 H76 0.9300 . ?
C77 C78 1.453(13) . ?
C79 C80 1.494(13) . ?
C79 C85 1.401(11) . ?
C80 C81 1.409(13) . ?
C81 H81 0.9300 . ?
C81 C82 1.421(14) . ?
C82 H82 0.9300 . ?
C82 C83 1.335(15) . ?
C83 H83 0.9300 . ?
C83 C84 1.345(16) . ?
C84 H84 0.9300 . ?
C85 C86 1.460(12) . ?
C86 C87 1.379(11) . ?
C87 H87 0.9300 . ?
C87 C88 1.395(14) . ?
C88 H88 0.9300 . ?
C88 C89 1.359(14) . ?
C89 H89 0.9300 . ?
C89 C90 1.366(14) . ?
C90 H90 0.9300 . ?
N1A C5A 1.42(3) . ?
N1A C1A 1.35(6) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.38(3) . ?
C4A C3A 1.28(3) . ?
C5A H5A 0.9300 . ?
C2A H2A 0.9300 . ?
C2A C3A 1.31(4) . ?
C2A C1A 1.36(6) . ?
C3A H3AA 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 N4 C14 C7 5.3(11) . . . . ?
Pd1 N4 C14 C15 -175.8(7) . . . . ?
Pd1 N4 C18 C17 177.1(7) . . . . ?
Pd1 N5 C9 C8 -13.7(12) . . . . ?
Pd1 N5 C9 C10 169.5(7) . . . . ?
Pd1 N5 C13 C12 -173.5(9) . . . . ?
Pd1 N6 C24 N8 -176.6(5) . . . . ?
Pd1 N6 C24 C23 4.2(9) . . . . ?
Pd1 N6 C25 C26 -15.0(14) . . . . ?
Pd1 N6 C25 C31 173.4(6) . . . . ?
Pd1 N7 C19 C20 176.5(7) . . . . ?
Pd1 N7 C23 C22 -178.9(7) . . . . ?
Pd1 N7 C23 C24 -0.4(9) . . . . ?
Pd2 N9 C26 C25 -6.0(10) . . . . ?
Pd2 N9 C26 C27 178.9(6) . . . . ?
Pd2 N9 C30 C29 -175.6(7) . . . . ?
Pd2 N10 C32 C31 11.3(9) . . . . ?
Pd2 N10 C32 C33 -172.2(6) . . . . ?
Pd2 N10 C36 C35 174.2(8) . . . . ?
Pd2 N11 C44 C43 15.7(10) . . . . ?
Pd2 N11 C44 C45 -166.3(6) . . . . ?
Pd2 N11 C48 C47 166.3(7) . . . . ?
Pd2 N12 C37 C38 175.9(6) . . . . ?
Pd2 N12 C41 C40 -176.9(6) . . . . ?
Pd2 N12 C41 C42 -0.3(10) . . . . ?
Pd3 N13 C42 C41 -21.5(14) . . . . ?
Pd3 N13 C42 C43 172.8(6) . . . . ?
Pd3 N13 C49 N14 -175.6(5) . . . . ?
Pd3 N13 C49 C50 8.0(9) . . . . ?
Pd3 N15 C50 C49 -3.8(9) . . . . ?
Pd3 N15 C50 C51 176.6(7) . . . . ?
Pd3 N15 C54 C53 -176.7(8) . . . . ?
Pd3 N16 C55 C56 -165.6(8) . . . . ?
Pd3 N16 C59 C58 162.1(6) . . . . ?
Pd3 N16 C59 C60 -19.6(11) . . . . ?
Pd3 N17 C62 C61 1.5(11) . . . . ?
Pd3 N17 C62 C63 -176.0(7) . . . . ?
Pd3 N17 C66 C65 177.2(8) . . . . ?
N1 C1 C2 C3 6(9) . . . . ?
N1 C1 C6 N2 161(3) . . . . ?
N1 C1 C6 N3 -23(7) . . . . ?
N2 C6 C1A N1A -23(9) . . . . ?
N2 C6 C1A C2A 160(5) . . . . ?
N2 C7 C8 N3 -2.1(11) . . . . ?
N2 C7 C8 C9 -167.3(10) . . . . ?
N2 C7 C14 N4 -143.6(9) . . . . ?
N2 C7 C14 C15 37.5(13) . . . . ?
N3 C6 C1A N1A 154(4) . . . . ?
N3 C6 C1A C2A -22(11) . . . . ?
N3 C8 C9 N5 151.4(9) . . . . ?
N3 C8 C9 C10 -32.0(15) . . . . ?
N4 C14 C15 C16 -3.0(14) . . . . ?
N5 C9 C10 C11 7.5(16) . . . . ?
N6 C25 C26 N9 137.8(8) . . . . ?
N6 C25 C26 C27 -47.1(11) . . . . ?
N6 C25 C31 N8 0.0(9) . . . . ?
N6 C25 C31 C32 175.0(7) . . . . ?
N7 C19 C20 C21 3.4(16) . . . . ?
N7 C23 C24 N6 -2.6(11) . . . . ?
N7 C23 C24 N8 178.4(8) . . . . ?
N8 C31 C32 N10 -140.6(7) . . . . ?
N8 C31 C32 C33 42.9(11) . . . . ?
N9 C26 C27 C28 -1.5(12) . . . . ?
N10 C32 C33 C34 -0.9(13) . . . . ?
N11 C44 C45 C46 1.1(12) . . . . ?
N12 C37 C38 C39 2.5(14) . . . . ?
N12 C41 C42 N13 140.1(8) . . . . ?
N12 C41 C42 C43 -56.7(12) . . . . ?
N13 C42 C43 N14 -1.0(10) . . . . ?
N13 C42 C43 C44 172.6(8) . . . . ?
N13 C49 C50 N15 -2.9(11) . . . . ?
N13 C49 C50 C51 176.7(8) . . . . ?
N14 C43 C44 N11 -148.0(8) . . . . ?
N14 C43 C44 C45 34.0(12) . . . . ?
N14 C49 C50 N15 -179.0(7) . . . . ?
N14 C49 C50 C51 0.6(15) . . . . ?
N15 C50 C51 C52 4.3(15) . . . . ?
N16 C55 C56 C57 3.4(16) . . . . ?
N16 C59 C60 N19 149.0(8) . . . . ?
N16 C59 C60 C61 -39.5(13) . . . . ?
N17 C62 C63 C64 -0.5(15) . . . . ?
N18 C61 C62 N17 -140.0(8) . . . . ?
N18 C61 C62 C63 37.4(13) . . . . ?
N18 C67 C68 N20 20.7(13) . . . . ?
N18 C67 C68 C69 -155.9(10) . . . . ?
N19 C60 C61 N18 1.7(9) . . . . ?
N19 C60 C61 C62 171.8(8) . . . . ?
N19 C67 C68 N20 -153.2(9) . . . . ?
N19 C67 C68 C69 30.2(14) . . . . ?
N20 C68 C69 C70 1.3(17) . . . . ?
C1 N1 C5 C4 -5(5) . . . . ?
C1 C2 C3 C4 -5(7) . . . . ?
C2 C1 C6 N2 -16(9) . . . . ?
C2 C1 C6 N3 160(5) . . . . ?
C2 C3 C4 C5 -1(6) . . . . ?
C3 C4 C5 N1 6(5) . . . . ?
C5 N1 C1 C2 -1(8) . . . . ?
C5 N1 C1 C6 -178(4) . . . . ?
C6 N2 C7 C8 0.9(10) . . . . ?
C6 N2 C7 C14 -168.7(8) . . . . ?
C6 N3 C8 C7 2.4(11) . . . . ?
C6 N3 C8 C9 168.9(9) . . . . ?
C6 C1 C2 C3 -177(5) . . . . ?
C7 N2 C6 N3 0.6(11) . . . . ?
C7 N2 C6 C1 177(4) . . . . ?
C7 N2 C6 C1A 178(5) . . . . ?
C7 C8 C9 N5 -45.4(15) . . . . ?
C7 C8 C9 C10 131.2(11) . . . . ?
C7 C14 C15 C16 175.9(9) . . . . ?
C8 N3 C6 N2 -1.9(12) . . . . ?
C8 N3 C6 C1 -178(4) . . . . ?
C8 N3 C6 C1A -179(6) . . . . ?
C8 C7 C14 N4 48.8(14) . . . . ?
C8 C7 C14 C15 -130.1(11) . . . . ?
C8 C9 C10 C11 -169.1(11) . . . . ?
C9 N5 C13 C12 4.8(17) . . . . ?
C9 C10 C11 C12 -2.7(19) . . . . ?
C10 C11 C12 C13 -1(2) . . . . ?
C11 C12 C13 N5 1(2) . . . . ?
C13 N5 C9 C8 167.9(10) . . . . ?
C13 N5 C9 C10 -8.8(15) . . . . ?
C14 N4 C18 C17 -3.4(14) . . . . ?
C14 C7 C8 N3 166.8(9) . . . . ?
C14 C7 C8 C9 1.7(17) . . . . ?
C14 C15 C16 C17 0.0(16) . . . . ?
C15 C16 C17 C18 1.4(17) . . . . ?
C16 C17 C18 N4 0.2(16) . . . . ?
C18 N4 C14 C7 -174.1(8) . . . . ?
C18 N4 C14 C15 4.8(13) . . . . ?
C19 N7 C23 C22 -0.4(13) . . . . ?
C19 N7 C23 C24 178.0(7) . . . . ?
C19 C20 C21 C22 -2.8(18) . . . . ?
C20 C21 C22 C23 0.7(17) . . . . ?
C21 C22 C23 N7 1.0(16) . . . . ?
C21 C22 C23 C24 -177.3(10) . . . . ?
C22 C23 C24 N6 175.9(8) . . . . ?
C22 C23 C24 N8 -3.2(14) . . . . ?
C23 N7 C19 C20 -1.8(14) . . . . ?
C24 N6 C25 C26 172.3(7) . . . . ?
C24 N6 C25 C31 0.7(9) . . . . ?
C24 N8 C31 C25 -0.6(9) . . . . ?
C24 N8 C31 C32 -176.3(7) . . . . ?
C25 N6 C24 N8 -1.2(9) . . . . ?
C25 N6 C24 C23 179.7(7) . . . . ?
C25 C26 C27 C28 -176.4(8) . . . . ?
C25 C31 C32 N10 44.7(12) . . . . ?
C25 C31 C32 C33 -131.8(10) . . . . ?
C26 N9 C30 C29 3.9(14) . . . . ?
C26 C25 C31 N8 -171.1(7) . . . . ?
C26 C25 C31 C32 4.0(15) . . . . ?
C26 C27 C28 C29 0.2(14) . . . . ?
C27 C28 C29 C30 3.0(15) . . . . ?
C28 C29 C30 N9 -5.2(16) . . . . ?
C30 N9 C26 C25 174.5(8) . . . . ?
C30 N9 C26 C27 -0.6(12) . . . . ?
C31 N8 C24 N6 1.1(9) . . . . ?
C31 N8 C24 C23 -179.8(8) . . . . ?
C31 C25 C26 N9 -52.3(12) . . . . ?
C31 C25 C26 C27 122.8(10) . . . . ?
C31 C32 C33 C34 175.4(8) . . . . ?
C32 N10 C36 C35 -0.3(13) . . . . ?
C32 C33 C34 C35 -2.9(15) . . . . ?
C33 C34 C35 C36 4.9(16) . . . . ?
C34 C35 C36 N10 -3.2(16) . . . . ?
C36 N10 C32 C31 -174.1(7) . . . . ?
C36 N10 C32 C33 2.4(11) . . . . ?
C37 N12 C41 C40 1.3(12) . . . . ?
C37 N12 C41 C42 177.9(7) . . . . ?
C37 C38 C39 C40 -1.8(15) . . . . ?
C38 C39 C40 C41 0.9(14) . . . . ?
C39 C40 C41 N12 -0.6(12) . . . . ?
C39 C40 C41 C42 -177.1(8) . . . . ?
C40 C41 C42 N13 -43.4(11) . . . . ?
C40 C41 C42 C43 119.9(9) . . . . ?
C41 N12 C37 C38 -2.3(13) . . . . ?
C41 C42 C43 N14 -166.2(7) . . . . ?
C41 C42 C43 C44 7.4(15) . . . . ?
C42 N13 C49 N14 -0.8(9) . . . . ?
C42 N13 C49 C50 -177.3(7) . . . . ?
C42 C43 C44 N11 39.0(13) . . . . ?
C42 C43 C44 C45 -139.0(10) . . . . ?
C43 N14 C49 N13 0.2(9) . . . . ?
C43 N14 C49 C50 176.4(8) . . . . ?
C43 C44 C45 C46 179.0(8) . . . . ?
C44 N11 C48 C47 -3.8(13) . . . . ?
C44 C45 C46 C47 -5.8(14) . . . . ?
C45 C46 C47 C48 5.7(14) . . . . ?
C46 C47 C48 N11 -0.9(14) . . . . ?
C48 N11 C44 C43 -174.2(7) . . . . ?
C48 N11 C44 C45 3.7(12) . . . . ?
C49 N13 C42 C41 166.8(7) . . . . ?
C49 N13 C42 C43 1.1(9) . . . . ?
C49 N14 C43 C42 0.5(9) . . . . ?
C49 N14 C43 C44 -173.9(7) . . . . ?
C49 C50 C51 C52 -175.3(9) . . . . ?
C50 N15 C54 C53 6.5(15) . . . . ?
C50 C51 C52 C53 -2.0(16) . . . . ?
C51 C52 C53 C54 2.0(16) . . . . ?
C52 C53 C54 N15 -4.4(17) . . . . ?
C54 N15 C50 C49 173.3(7) . . . . ?
C54 N15 C50 C51 -6.3(13) . . . . ?
C55 N16 C59 C58 -6.0(13) . . . . ?
C55 N16 C59 C60 172.4(8) . . . . ?
C55 C56 C57 C58 -5.5(15) . . . . ?
C56 C57 C58 C59 2.0(15) . . . . ?
C57 C58 C59 N16 3.7(14) . . . . ?
C57 C58 C59 C60 -174.6(9) . . . . ?
C58 C59 C60 N19 -32.7(13) . . . . ?
C58 C59 C60 C61 138.8(10) . . . . ?
C59 N16 C55 C56 2.5(15) . . . . ?
C59 C60 C61 N18 -170.7(8) . . . . ?
C59 C60 C61 C62 -0.6(15) . . . . ?
C60 N19 C67 N18 -1.3(10) . . . . ?
C60 N19 C67 C68 173.0(8) . . . . ?
C60 C61 C62 N17 50.9(13) . . . . ?
C60 C61 C62 C63 -131.6(11) . . . . ?
C61 N18 C67 N19 2.3(10) . . . . ?
C61 N18 C67 C68 -172.0(8) . . . . ?
C61 C62 C63 C64 -178.0(9) . . . . ?
C62 N17 C66 C65 -1.1(14) . . . . ?
C62 C63 C64 C65 -2.6(17) . . . . ?
C63 C64 C65 C66 3.8(17) . . . . ?
C64 C65 C66 N17 -2.0(17) . . . . ?
C66 N17 C62 C61 179.8(8) . . . . ?
C66 N17 C62 C63 2.3(13) . . . . ?
C67 N18 C61 C60 -2.4(9) . . . . ?
C67 N18 C61 C62 -173.4(8) . . . . ?
C67 N19 C60 C59 172.8(8) . . . . ?
C67 N19 C60 C61 -0.3(9) . . . . ?
C67 C68 C69 C70 177.8(10) . . . . ?
C68 N20 C72 C71 3.9(19) . . . . ?
C68 C69 C70 C71 -3.3(19) . . . . ?
C69 C70 C71 C72 5(2) . . . . ?
C70 C71 C72 N20 -6(2) . . . . ?
C72 N20 C68 C67 -177.9(9) . . . . ?
C72 N20 C68 C69 -1.4(16) . . . . ?
N21 C80 C81 C82 -9.8(16) . . . . ?
N22 C79 C80 N21 -47.3(13) . . . . ?
N22 C79 C80 C81 122.6(10) . . . . ?
N22 C79 C85 N24 -2.1(10) . . . . ?
N22 C79 C85 C86 178.9(8) . . . . ?
N23 C77 C78 N22 176.5(9) . . . . ?
N23 C77 C78 N24 -1.3(13) . . . . ?
N24 C85 C86 N25 -19.7(12) . . . . ?
N24 C85 C86 C87 158.5(8) . . . . ?
N25 C86 C87 C88 -2.3(14) . . . . ?
C73 C74 C75 C76 -3.3(17) . . . . ?
C73 C77 C78 N22 -1.5(14) . . . . ?
C73 C77 C78 N24 -179.2(8) . . . . ?
C74 C73 C77 N23 -2.2(15) . . . . ?
C74 C73 C77 C78 175.6(9) . . . . ?
C74 C75 C76 N23 3.0(18) . . . . ?
C76 N23 C77 C73 1.9(15) . . . . ?
C76 N23 C77 C78 -176.1(9) . . . . ?
C77 N23 C76 C75 -2.2(17) . . . . ?
C77 C73 C74 C75 2.8(15) . . . . ?
C78 N22 C79 C80 179.3(9) . . . . ?
C78 N22 C79 C85 1.2(10) . . . . ?
C78 N24 C85 C79 2.2(9) . . . . ?
C78 N24 C85 C86 -178.7(8) . . . . ?
C79 N22 C78 N24 0.2(10) . . . . ?
C79 N22 C78 C77 -177.7(8) . . . . ?
C79 C80 C81 C82 -178.9(9) . . . . ?
C79 C85 C86 N25 159.1(9) . . . . ?
C79 C85 C86 C87 -22.7(15) . . . . ?
C80 N21 C84 C83 0.5(19) . . . . ?
C80 C79 C85 N24 179.8(8) . . . . ?
C80 C79 C85 C86 0.9(16) . . . . ?
C80 C81 C82 C83 2.0(17) . . . . ?
C81 C82 C83 C84 6(2) . . . . ?
C82 C83 C84 N21 -8(2) . . . . ?
C84 N21 C80 C79 177.8(9) . . . . ?
C84 N21 C80 C81 8.7(16) . . . . ?
C85 N24 C78 N22 -1.5(10) . . . . ?
C85 N24 C78 C77 176.4(8) . . . . ?
C85 C79 C80 N21 130.5(10) . . . . ?
C85 C79 C80 C81 -59.6(13) . . . . ?
C85 C86 C87 C88 179.7(8) . . . . ?
C86 N25 C90 C89 -2.2(16) . . . . ?
C86 C87 C88 C89 -0.4(16) . . . . ?
C87 C88 C89 C90 1.7(17) . . . . ?
C88 C89 C90 N25 -0.4(18) . . . . ?
C90 N25 C86 C85 -178.3(8) . . . . ?
C90 N25 C86 C87 3.6(14) . . . . ?
C5A N1A C1A C6 -174(5) . . . . ?
C5A N1A C1A C2A 2(10) . . . . ?
C5A C4A C3A C2A 2(7) . . . . ?
C3A C4A C5A N1A 1(6) . . . . ?
C3A C2A C1A C6 176(6) . . . . ?
C3A C2A C1A N1A 0(11) . . . . ?
C1A N1A C5A C4A -2(7) . . . . ?
C1A C2A C3A C4A -2(8) . . . . ?
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 -0.041 0.000 -0.113 1942.6 399.9 '10 dmf'
2 -0.582 0.500 -0.927 1942.6 399.9 '10 dmf'
