#------------------------------------------------------------------------------
#$Date: 2025-11-29 22:49:15 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303883 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/40/7064090.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_7064090
loop_
_publ_author_name
'Campos-Dominguez, Emmanuel'
'Ruiz-Mendoza, Francisco J.'
'Rendón-Nava, David'
'Flores-Jarillo, Mariana'
'Álvarez-Hernández, Alejandro'
'Mendoza-Espinosa, Daniel'
_publ_section_title
;
 Preparation and applications of metal complexes supported by fluorene-
 and anthrone-functionalized (bis)mesoionic 1,2,3-triazol-5-ylidenes
;
_journal_issue                   46
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19963
_journal_page_last               19972
_journal_paper_doi               10.1039/D5NJ03832D
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C45 H50 Cl2 N6 Pd2'
_chemical_formula_sum            'C45 H50 Cl2 N6 Pd2'
_chemical_formula_weight         958.61
_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     iterative
_audit_creation_date             2025-10-27
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-10-27 deposited with the CCDC.	2025-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.812(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7938(6)
_cell_length_b                   9.9184(4)
_cell_length_c                   27.8711(9)
_cell_measurement_reflns_used    27086
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4130
_cell_measurement_theta_min      3.2500
_cell_volume                     4363.8(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/6 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3659
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -36.00   56.25   0.7500   17.5000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610   57.0000  150.0000 123

#__ type_ start__ end____ width___ exp.time_
  2 omega  -83.00   13.00   0.7500   17.5000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610  -57.0000    0.0000 128

#__ type_ start__ end____ width___ exp.time_
  3 omega  -14.00   16.00   0.7500   17.5000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610  -99.0000  -30.0000 40

#__ type_ start__ end____ width___ exp.time_
  4 omega  -50.00  -15.50   0.7500   17.5000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610  -37.0000 -150.0000 46

#__ type_ start__ end____ width___ exp.time_
  5 omega  -75.00  -30.75   0.7500   17.5000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610  -37.0000  -90.0000 59

#__ type_ start__ end____ width___ exp.time_
  6 omega  -10.00   41.00   0.7500   17.5000
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000 -120.0000 68

#__ type_ start__ end____ width___ exp.time_
  7 omega  -34.00   65.00   0.7500   17.5000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610   37.0000   90.0000 132

#__ type_ start__ end____ width___ exp.time_
  8 omega  -25.00   51.50   0.7500   17.5000
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000  -90.0000 102

#__ type_ start__ end____ width___ exp.time_
  9 omega  -13.00   86.00   0.7500   17.5000
omega____ theta____ kappa____ phi______ frames
    -       11.4454   37.0000 -150.0000 132

#__ type_ start__ end____ width___ exp.time_
 10 omega  -22.00   23.00   0.7500   17.5000
omega____ theta____ kappa____ phi______ frames
    -       11.4454   83.0000  144.0000 60

#__ type_ start__ end____ width___ exp.time_
 11 omega  -25.00   51.50   0.7500   17.5000
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000   30.0000 102

#__ type_ start__ end____ width___ exp.time_
 12 omega  -25.00   11.00   0.7500   17.5000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610  -99.0000  -90.0000 48

#__ type_ start__ end____ width___ exp.time_
 13 omega  -25.00   30.50   0.7500   17.5000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610  -99.0000 -180.0000 74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            102569
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.741
_diffrn_reflns_theta_min         3.005
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Grey
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_description       Block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         11695
_refine_ls_number_restraints     201
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0338P)²+4.0767P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0993
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8376
_reflns_number_total             11695
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj03832d2.cif
_cod_data_source_block           dme-199
_cod_depositor_comments
'Adding full bibliography for 7064090--7064094.cif.'
_cod_database_code               7064090
_shelxl_version_number           2014/6
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Pd2-H43C = H43D-Pd2 = H13D-Pd1 = Pd1-H13C = Pd1-H13A = Pd1-H13B = Pd1-H15A =
 Pd1-H15B
 2.67 with sigma of 0.04
 C45-C44 \\sim C45A-C44A
 with sigma of 0.02
 Pd1-C15 \\sim Pd1-C15A
 with sigma of 0.04
 C43-C44 \\sim C43A-C44A
 with sigma of 0.02
 Pd1-C13 \\sim Pd1-C13A
 with sigma of 0.04
 Pd2-C45 \\sim Pd2-C45A
 with sigma of 0.04
 Pd1-C14 \\sim Pd1-C14A
 with sigma of 0.04
 Pd2-C43 \\sim Pd2-C43A
 with sigma of 0.04
 Pd2-C44 \\sim Pd2-C44A
 with sigma of 0.04
 C45-C43 \\sim C45A-C43A
 with sigma of 0.04
 C15-C14 \\sim C15A-C14A
 with sigma of 0.02
 C13-C14 \\sim C13A-C14A
 with sigma of 0.02
 C15-C13 \\sim C15A-C13A
 with sigma of 0.04
 C4-C6 \\sim C4-C6A
 with sigma of 0.02
 C9-C6 \\sim C9A-C6A
 with sigma of 0.02
 C9-C10 \\sim C9A-C10A
 with sigma of 0.02
 C6-C8 \\sim C6A-C8A
 with sigma of 0.02
 C10-C11 \\sim C10A-C11
 with sigma of 0.02
 C10-C12 \\sim C10A-C12A
 with sigma of 0.02
 C4-C9 \\sim C4-C9A
 with sigma of 0.04
 C4-C8 \\sim C4-C8A
 with sigma of 0.04
 C9-C8 \\sim C9A-C8A
 with sigma of 0.04
 C9-C11 \\sim C9A-C11
 with sigma of 0.04
 C9-C12 \\sim C9A-C12A
 with sigma of 0.04
 C6-C10 \\sim C6A-C10A
 with sigma of 0.04
 C11-C12 \\sim C11-C12A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C12) \\sim Ueq, Uanis(C12A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C12A) = Uanis(C12)
Uanis(C13A) = Uanis(C13)
Uanis(C15A) = Uanis(C15)
Uanis(C6) = Uanis(C6A)
Uanis(C8A) = Uanis(C8)
4. Rigid body (RIGU) restrains
 C14, C13, C15, Pd1, C2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C15A, C14A, C13A, Pd1, C2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C45, C44, C43, Pd2, C32
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C43A, C44A, C45A, Pd2, C32
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C43A, C13A, C45A, C14A, C44A, C15A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C14, C13, C43, C44, C45, C15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C45, C44, C14, C15, C43, C13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C43A, C15A, C14A, C44A, C45A, C13A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C45, C12, C9, C8, C44, C10, C15, C6, C13, C43, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C43A, C12A, C8A, C10A, C15A, C9A, C44A, C45A, C6A, C13A, C14A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C43A)=Sof(H43C)=Sof(H43D)=Sof(C45A)=Sof(H45C)=Sof(H45D)=Sof(C44A)=
 Sof(H44A)=1-FVAR(1)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(C44)=Sof(H44)=
 FVAR(1)
 Sof(C13A)=Sof(H13C)=Sof(H13D)=Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15C)=
 Sof(H15D)=1-FVAR(2)
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C14)=Sof(H14)=
 FVAR(2)
 Sof(H11A)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C6A)=Sof(C9A)=Sof(H9A)=
 Sof(C10A)=Sof(C12A)=Sof(H12D)=Sof(H12E)=Sof(H12F)=1-FVAR(3)
 Sof(C9)=Sof(H9)=Sof(C6)=Sof(C10)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(H11)=
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C14(H14), C44(H44), C44A(H44A), C14A(H14A)
6.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C16(H16A,H16B), C45(H45A,H45B), C43(H43A,H43B), C45A(H45C,
 H45D), C15A(H15C,H15D)
6.c Aromatic/amide H refined with riding coordinates:
 C28(H28), C19(H19), C36(H36), C38(H38), C25(H25), C20(H20), C22(H22),
 C27(H27), C26(H26), C21(H21), C9(H9), C11(H11), C11(H11A), C9A(H9A)
6.d X=CH2 refined with riding coordinates:
 C15(H15A,H15B), C13(H13A,H13B), C43A(H43C,H43D), C13A(H13C,H13D)
6.e Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C41(H41A,H41B,H41C), C3(H3A,H3B,H3C), C40(H40A,H40B,
 H40C), C42(H42A,H42B,H42C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C12(H12A,H12B,
 H12C), C8A(H8AA,H8AB,H8AC), C12A(H12D,H12E,H12F)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Pd2 Pd 0.49133(2) 0.64269(2) 0.33375(2) 0.04401(7) Uani 1 1 d D U . . .
Pd1 Pd 0.89658(2) 0.83217(3) 0.36201(2) 0.04863(8) Uani 1 1 d D U . . .
Cl1 Cl 0.77526(7) 0.93879(11) 0.32592(4) 0.0791(3) Uani 1 1 d . . . . .
Cl2 Cl 0.42213(10) 0.44143(11) 0.35479(3) 0.0931(4) Uani 1 1 d . . . . .
N4 N 0.47014(15) 0.7903(3) 0.42923(8) 0.0451(6) Uani 1 1 d . . . . .
N6 N 0.54716(16) 0.6994(3) 0.48148(9) 0.0504(6) Uani 1 1 d . . . . .
N1 N 0.91629(16) 0.5618(3) 0.31431(9) 0.0504(6) Uani 1 1 d . . . . .
N5 N 0.49026(17) 0.7958(3) 0.47621(9) 0.0544(7) Uani 1 1 d . . . . .
N3 N 0.80551(18) 0.4512(3) 0.31514(9) 0.0571(7) Uani 1 1 d . . . . .
N2 N 0.8822(2) 0.4470(3) 0.29817(10) 0.0628(8) Uani 1 1 d . . . . .
C32 C 0.51152(18) 0.6943(3) 0.40412(10) 0.0406(6) Uani 1 1 d . U . . .
C2 C 0.86393(18) 0.6414(3) 0.34088(10) 0.0423(6) Uani 1 1 d . U . . .
C31 C 0.56253(17) 0.6350(3) 0.43961(10) 0.0424(6) Uani 1 1 d . . . . .
C1 C 0.79130(18) 0.5641(3) 0.34137(10) 0.0438(6) Uani 1 1 d . . . . .
C17 C 0.71345(17) 0.5529(3) 0.42033(10) 0.0424(6) Uani 1 1 d . . . . .
C30 C 0.62243(18) 0.5198(3) 0.43731(11) 0.0459(7) Uani 1 1 d . . . . .
H30A H 0.5978 0.4525 0.4158 0.055 Uiso 1 1 calc R U . . .
H30B H 0.6275 0.4794 0.4690 0.055 Uiso 1 1 calc R U . . .
C29 C 0.7553(2) 0.6630(3) 0.45037(11) 0.0497(7) Uani 1 1 d . . . . .
C16 C 0.71000(18) 0.5885(4) 0.36584(10) 0.0477(7) Uani 1 1 d . . . . .
H16A H 0.6658 0.5354 0.3500 0.057 Uiso 1 1 calc R U . . .
H16B H 0.6948 0.6828 0.3622 0.057 Uiso 1 1 calc R U . . .
C18 C 0.76793(19) 0.4309(4) 0.43354(11) 0.0497(7) Uani 1 1 d . . . . .
C34 C 0.4061(2) 0.8816(3) 0.41091(11) 0.0489(7) Uani 1 1 d . . . . .
C35 C 0.3224(2) 0.8395(3) 0.41155(12) 0.0538(8) Uani 1 1 d . . . . .
C28 C 0.7342(3) 0.7982(4) 0.45400(13) 0.0632(9) Uani 1 1 d . . . . .
H28 H 0.6914 0.8352 0.4345 0.076 Uiso 1 1 calc R U . . .
C23 C 0.8318(2) 0.4679(4) 0.46701(11) 0.0575(9) Uani 1 1 d . . . . .
C24 C 0.8231(2) 0.6115(4) 0.47781(11) 0.0559(8) Uani 1 1 d . . . . .
C45 C 0.4767(10) 0.6226(11) 0.2560(3) 0.070(3) Uani 0.720(10) 1 d D U P A 1
H45A H 0.4834 0.5328 0.2429 0.084 Uiso 0.720(10) 1 calc R U P A 1
H45B H 0.4314 0.6740 0.2405 0.084 Uiso 0.720(10) 1 calc R U P A 1
C39 C 0.4309(2) 1.0053(3) 0.39320(12) 0.0579(8) Uani 1 1 d . . . . .
C19 C 0.7580(2) 0.2990(4) 0.41960(13) 0.0644(9) Uani 1 1 d . . . . .
H19 H 0.7146 0.2737 0.3981 0.077 Uiso 1 1 calc R U . . .
C36 C 0.2624(2) 0.9285(4) 0.39312(13) 0.0661(10) Uani 1 1 d . . . . .
H36 H 0.2055 0.9042 0.3931 0.079 Uiso 1 1 calc R U . . .
C43 C 0.5364(7) 0.8123(11) 0.2997(3) 0.075(3) Uani 0.720(10) 1 d D U P A 1
H43A H 0.4944 0.8772 0.2885 0.090 Uiso 0.720(10) 1 calc R U P A 1
H43B H 0.5869 0.8535 0.3140 0.090 Uiso 0.720(10) 1 calc R U P A 1
C38 C 0.3681(3) 1.0889(4) 0.37472(13) 0.0699(10) Uani 1 1 d . . . . .
H38 H 0.3829 1.1720 0.3620 0.084 Uiso 1 1 calc R U . . .
C33 C 0.5834(3) 0.6749(5) 0.52980(11) 0.0710(11) Uani 1 1 d . . . . .
H33A H 0.6429 0.6951 0.5303 0.106 Uiso 1 1 calc R U . . .
H33B H 0.5753 0.5821 0.5383 0.106 Uiso 1 1 calc R U . . .
H33C H 0.5557 0.7316 0.5524 0.106 Uiso 1 1 calc R U . . .
C37 C 0.2843(3) 1.0523(4) 0.37470(14) 0.0691(10) Uani 1 1 d . . . . .
C41 C 0.2984(3) 0.7058(4) 0.43160(17) 0.0767(11) Uani 1 1 d . . . . .
H41A H 0.3233 0.6353 0.4131 0.115 Uiso 1 1 calc R U . . .
H41B H 0.2379 0.6966 0.4302 0.115 Uiso 1 1 calc R U . . .
H41C H 0.3186 0.6995 0.4644 0.115 Uiso 1 1 calc R U . . .
C25 C 0.8687(3) 0.6955(6) 0.50971(13) 0.0817(13) Uani 1 1 d . . . . .
H25 H 0.9149 0.6623 0.5276 0.098 Uiso 1 1 calc R U . . .
C15 C 1.0040(19) 0.767(3) 0.4076(13) 0.077(2) Uani 0.222(9) 1 d D U P B 1
H15A H 0.9648 0.7635 0.4318 0.092 Uiso 0.222(9) 1 calc DR U P B 1
H15B H 1.0340 0.6895 0.3997 0.092 Uiso 0.222(9) 1 calc DR U P B 1
C3 C 0.7489(3) 0.3408(5) 0.30010(15) 0.0832(13) Uani 1 1 d . . . . .
H3A H 0.7429 0.3396 0.2657 0.125 Uiso 1 1 calc R U . . .
H3B H 0.6943 0.3538 0.3136 0.125 Uiso 1 1 calc R U . . .
H3C H 0.7723 0.2565 0.3111 0.125 Uiso 1 1 calc R U . . .
C20 C 0.8149(3) 0.2037(5) 0.43858(17) 0.0883(14) Uani 1 1 d . . . . .
H20 H 0.8104 0.1138 0.4293 0.106 Uiso 1 1 calc R U . . .
C13 C 0.9676(14) 0.996(2) 0.3995(9) 0.0749(16) Uani 0.222(9) 1 d D U P B 1
H13A H 0.9306 0.9792 0.4241 0.090 Uiso 0.222(9) 1 calc DR U P B 1
H13B H 0.9708 1.0818 0.3863 0.090 Uiso 0.222(9) 1 calc DR U P B 1
C22 C 0.8863(3) 0.3722(6) 0.48590(15) 0.0817(13) Uani 1 1 d . . . . .
H22 H 0.9282 0.3960 0.5085 0.098 Uiso 1 1 calc R U . . .
C27 C 0.7785(3) 0.8774(5) 0.48734(16) 0.0842(13) Uani 1 1 d . . . . .
H27 H 0.7627 0.9670 0.4913 0.101 Uiso 1 1 calc R U . . .
C26 C 0.8441(4) 0.8271(6) 0.51417(16) 0.0932(16) Uani 1 1 d . . . . .
H26 H 0.8730 0.8828 0.5360 0.112 Uiso 1 1 calc R U . . .
C21 C 0.8779(3) 0.2428(6) 0.47109(18) 0.0995(18) Uani 1 1 d . . . . .
H21 H 0.9157 0.1784 0.4832 0.119 Uiso 1 1 calc R U . . .
C40 C 0.5233(3) 1.0496(5) 0.39572(17) 0.0838(12) Uani 1 1 d . . . . .
H40A H 0.5423 1.0560 0.4287 0.126 Uiso 1 1 calc R U . . .
H40B H 0.5285 1.1360 0.3806 0.126 Uiso 1 1 calc R U . . .
H40C H 0.5572 0.9848 0.3795 0.126 Uiso 1 1 calc R U . . .
C14 C 1.0186(10) 0.892(2) 0.3824(7) 0.076(4) Uani 0.222(9) 1 d D U P B 1
H14 H 1.0643 0.9053 0.3599 0.092 Uiso 0.222(9) 1 calc R U P B 1
C44 C 0.5499(4) 0.6918(8) 0.26796(18) 0.077(2) Uani 0.720(10) 1 d D U P A 1
H44 H 0.6063 0.6592 0.2599 0.093 Uiso 0.720(10) 1 calc R U P A 1
C42 C 0.2167(4) 1.1496(6) 0.3554(2) 0.113(2) Uani 1 1 d . . . . .
H42A H 0.1710 1.0994 0.3405 0.170 Uiso 1 1 calc R U . . .
H42B H 0.2408 1.2083 0.3321 0.170 Uiso 1 1 calc R U . . .
H42C H 0.1956 1.2022 0.3814 0.170 Uiso 1 1 calc R U . . .
C43A C 0.5582(15) 0.805(3) 0.2955(8) 0.060(5) Uani 0.280(10) 1 d D U P A 2
H43C H 0.6041 0.7469 0.3004 0.072 Uiso 0.280(10) 1 calc DR U P A 2
H43D H 0.5605 0.8921 0.3074 0.072 Uiso 0.280(10) 1 calc DR U P A 2
C45A C 0.496(3) 0.624(2) 0.2554(9) 0.066(7) Uani 0.280(10) 1 d D U P A 2
H45C H 0.5511 0.6044 0.2424 0.079 Uiso 0.280(10) 1 calc R U P A 2
H45D H 0.4498 0.5758 0.2394 0.079 Uiso 0.280(10) 1 calc R U P A 2
C44A C 0.4810(8) 0.7566(14) 0.2685(4) 0.062(4) Uani 0.280(10) 1 d D U P A 2
H44A H 0.4326 0.8120 0.2577 0.075 Uiso 0.280(10) 1 calc R U P A 2
C13A C 0.9679(4) 1.0204(6) 0.3770(2) 0.0749(16) Uani 0.778(9) 1 d D U P B 2
H13C H 0.9748 1.0012 0.3446 0.090 Uiso 0.778(9) 1 calc DR U P B 2
H13D H 0.9497 1.1053 0.3862 0.090 Uiso 0.778(9) 1 calc DR U P B 2
C14A C 0.9850(4) 0.9215(7) 0.4116(2) 0.0786(18) Uani 0.778(9) 1 d D U P B 2
H14A H 0.9699 0.9362 0.4450 0.094 Uiso 0.778(9) 1 calc R U P B 2
C15A C 1.0127(5) 0.7933(8) 0.3965(3) 0.077(2) Uani 0.778(9) 1 d D U P B 2
H15C H 1.0134 0.7224 0.4204 0.092 Uiso 0.778(9) 1 calc R U P B 2
H15D H 1.0617 0.7921 0.3763 0.092 Uiso 0.778(9) 1 calc R U P B 2
C4 C 1.00330(19) 0.5879(4) 0.30337(11) 0.0556(8) Uani 1 1 d D . . . .
C5 C 1.0194(2) 0.6792(4) 0.26744(11) 0.0602(9) Uani 1 1 d . . . . .
C7 C 0.9498(2) 0.7410(5) 0.23728(13) 0.0714(11) Uani 1 1 d . . . . .
H7A H 0.9133 0.6713 0.2246 0.107 Uiso 1 1 calc R U . . .
H7B H 0.9736 0.7902 0.2113 0.107 Uiso 1 1 calc R U . . .
H7C H 0.9176 0.8013 0.2566 0.107 Uiso 1 1 calc R U . . .
C9 C 1.1551(9) 0.583(2) 0.3234(6) 0.078(4) Uani 0.459(19) 1 d D U P C 1
H9 H 1.1998 0.5432 0.3407 0.094 Uiso 0.459(19) 1 calc R U P C 1
C6 C 1.0724(8) 0.541(2) 0.3323(8) 0.064(3) Uani 0.459(19) 1 d D U P C 1
C10 C 1.1725(7) 0.680(2) 0.2903(6) 0.074(4) Uani 0.459(19) 1 d D U P C 1
C8 C 1.0585(13) 0.435(3) 0.3702(10) 0.091(4) Uani 0.459(19) 1 d D U P C 1
H8A H 1.0062 0.4533 0.3856 0.136 Uiso 0.459(19) 1 calc R U P C 1
H8B H 1.1044 0.4382 0.3936 0.136 Uiso 0.459(19) 1 calc R U P C 1
H8C H 1.0561 0.3479 0.3556 0.136 Uiso 0.459(19) 1 calc R U P C 1
C11 C 1.1040(2) 0.7107(6) 0.26040(14) 0.0846(14) Uani 1 1 d D . . . .
H11 H 1.1156 0.7576 0.2325 0.102 Uiso 0.459(19) 1 calc R U P C 1
H11A H 1.1195 0.7806 0.2402 0.102 Uiso 0.541(19) 1 calc R U P C 2
C12 C 1.2601(8) 0.739(3) 0.2822(7) 0.101(4) Uani 0.459(19) 1 d D U P C 1
H12A H 1.2631 0.8284 0.2951 0.152 Uiso 0.459(19) 1 calc R U P C 1
H12B H 1.2699 0.7418 0.2484 0.152 Uiso 0.459(19) 1 calc R U P C 1
H12C H 1.3024 0.6834 0.2979 0.152 Uiso 0.459(19) 1 calc R U P C 1
C8A C 1.0337(11) 0.408(3) 0.3665(8) 0.091(4) Uani 0.541(19) 1 d D U P C 2
H8AA H 0.9934 0.4506 0.3868 0.136 Uiso 0.541(19) 1 calc R U P C 2
H8AB H 1.0826 0.3816 0.3855 0.136 Uiso 0.541(19) 1 calc R U P C 2
H8AC H 1.0084 0.3303 0.3516 0.136 Uiso 0.541(19) 1 calc R U P C 2
C6A C 1.0595(8) 0.5054(19) 0.3288(7) 0.064(3) Uani 0.541(19) 1 d D U P C 2
C9A C 1.1432(7) 0.5363(16) 0.3192(5) 0.070(4) Uani 0.541(19) 1 d D U P C 2
H9A H 1.1860 0.4912 0.3362 0.084 Uiso 0.541(19) 1 calc R U P C 2
C10A C 1.1656(7) 0.6305(17) 0.2856(5) 0.077(4) Uani 0.541(19) 1 d D U P C 2
C12A C 1.2603(6) 0.658(2) 0.2797(5) 0.101(4) Uani 0.541(19) 1 d D U P C 2
H12D H 1.2671 0.7348 0.2591 0.152 Uiso 0.541(19) 1 calc R U P C 2
H12E H 1.2864 0.5808 0.2657 0.152 Uiso 0.541(19) 1 calc R U P C 2
H12F H 1.2867 0.6761 0.3105 0.152 Uiso 0.541(19) 1 calc R U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C32 Pd2 Cl2 91.88(8) . . ?
C32 Pd2 C45 170.2(3) . . ?
C32 Pd2 C43 101.0(3) . . ?
C32 Pd2 C44 135.1(2) . . ?
C32 Pd2 C43A 102.6(5) . . ?
C32 Pd2 C45A 165.3(8) . . ?
C32 Pd2 C44A 133.5(4) . . ?
C45 Pd2 Cl2 97.7(3) . . ?
C43 Pd2 Cl2 166.2(3) . . ?
C43 Pd2 C45 69.2(3) . . ?
C43 Pd2 C44 41.9(3) . . ?
C44 Pd2 Cl2 128.5(2) . . ?
C44 Pd2 C45 37.2(4) . . ?
C43A Pd2 Cl2 164.9(6) . . ?
C45A Pd2 Cl2 101.9(6) . . ?
C45A Pd2 C43A 63.3(7) . . ?
C44A Pd2 Cl2 129.3(4) . . ?
C44A Pd2 C43A 40.0(6) . . ?
C44A Pd2 C45A 37.4(6) . . ?
C2 Pd1 Cl1 95.58(8) . . ?
C2 Pd1 C15 94.4(8) . . ?
C2 Pd1 C13 159.0(7) . . ?
C2 Pd1 C14 124.5(6) . . ?
C2 Pd1 C13A 163.29(17) . . ?
C2 Pd1 C14A 136.7(2) . . ?
C2 Pd1 C15A 99.9(2) . . ?
C15 Pd1 Cl1 167.4(10) . . ?
C15 Pd1 C13 64.6(9) . . ?
C13 Pd1 Cl1 105.2(6) . . ?
C14 Pd1 Cl1 135.7(6) . . ?
C14 Pd1 C15 39.6(6) . . ?
C14 Pd1 C13 38.0(5) . . ?
C13A Pd1 Cl1 95.92(17) . . ?
C14A Pd1 Cl1 126.3(2) . . ?
C14A Pd1 C13A 37.5(2) . . ?
C15A Pd1 Cl1 164.3(2) . . ?
C15A Pd1 C13A 68.5(3) . . ?
C15A Pd1 C14A 39.2(3) . . ?
N5 N4 C32 115.4(2) . . ?
N5 N4 C34 117.6(2) . . ?
C32 N4 C34 127.0(2) . . ?
N5 N6 C31 112.6(2) . . ?
N5 N6 C33 117.9(3) . . ?
C31 N6 C33 129.5(3) . . ?
N2 N1 C2 115.4(3) . . ?
N2 N1 C4 117.4(3) . . ?
C2 N1 C4 127.2(3) . . ?
N6 N5 N4 102.7(2) . . ?
N2 N3 C1 112.9(3) . . ?
N2 N3 C3 115.7(3) . . ?
C1 N3 C3 131.2(3) . . ?
N3 N2 N1 102.6(2) . . ?
N4 C32 Pd2 127.3(2) . . ?
N4 C32 C31 102.0(2) . . ?
C31 C32 Pd2 130.4(2) . . ?
N1 C2 Pd1 122.4(2) . . ?
N1 C2 C1 101.6(3) . . ?
C1 C2 Pd1 135.5(2) . . ?
N6 C31 C32 107.3(3) . . ?
N6 C31 C30 122.0(3) . . ?
C32 C31 C30 130.6(3) . . ?
N3 C1 C2 107.5(3) . . ?
N3 C1 C16 122.6(3) . . ?
C2 C1 C16 129.9(3) . . ?
C29 C17 C30 111.9(2) . . ?
C29 C17 C16 112.1(2) . . ?
C29 C17 C18 101.9(2) . . ?
C16 C17 C30 109.8(2) . . ?
C18 C17 C30 106.1(2) . . ?
C18 C17 C16 114.7(2) . . ?
C31 C30 C17 116.4(2) . . ?
C31 C30 H30A 108.2 . . ?
C31 C30 H30B 108.2 . . ?
C17 C30 H30A 108.2 . . ?
C17 C30 H30B 108.2 . . ?
H30A C30 H30B 107.3 . . ?
C28 C29 C17 129.5(3) . . ?
C28 C29 C24 119.7(3) . . ?
C24 C29 C17 110.7(3) . . ?
C1 C16 C17 113.9(2) . . ?
C1 C16 H16A 108.8 . . ?
C1 C16 H16B 108.8 . . ?
C17 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
C23 C18 C17 110.0(3) . . ?
C19 C18 C17 129.1(3) . . ?
C19 C18 C23 120.8(3) . . ?
C35 C34 N4 117.7(3) . . ?
C39 C34 N4 118.7(3) . . ?
C39 C34 C35 123.6(3) . . ?
C34 C35 C41 121.7(3) . . ?
C36 C35 C34 116.4(3) . . ?
C36 C35 C41 121.9(3) . . ?
C29 C28 H28 120.7 . . ?
C29 C28 C27 118.7(4) . . ?
C27 C28 H28 120.7 . . ?
C18 C23 C24 108.8(3) . . ?
C22 C23 C18 120.2(4) . . ?
C22 C23 C24 130.9(4) . . ?
C29 C24 C23 108.6(3) . . ?
C29 C24 C25 120.1(4) . . ?
C25 C24 C23 131.2(4) . . ?
Pd2 C45 H45A 116.7 . . ?
Pd2 C45 H45B 116.7 . . ?
H45A C45 H45B 113.7 . . ?
C44 C45 Pd2 69.7(4) . . ?
C44 C45 H45A 116.7 . . ?
C44 C45 H45B 116.7 . . ?
C34 C39 C40 121.5(3) . . ?
C38 C39 C34 117.2(3) . . ?
C38 C39 C40 121.3(4) . . ?
C18 C19 H19 120.9 . . ?
C18 C19 C20 118.1(4) . . ?
C20 C19 H19 120.9 . . ?
C35 C36 H36 119.0 . . ?
C37 C36 C35 122.0(4) . . ?
C37 C36 H36 119.0 . . ?
Pd2 C43 H43A 116.5 . . ?
Pd2 C43 H43B 116.5 . . ?
H43A C43 H43B 113.4 . . ?
C44 C43 Pd2 71.4(4) . . ?
C44 C43 H43A 116.5 . . ?
C44 C43 H43B 116.5 . . ?
C39 C38 H38 119.2 . . ?
C37 C38 C39 121.5(4) . . ?
C37 C38 H38 119.2 . . ?
N6 C33 H33A 109.5 . . ?
N6 C33 H33B 109.5 . . ?
N6 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C37 C42 120.9(4) . . ?
C38 C37 C36 119.3(4) . . ?
C38 C37 C42 119.9(4) . . ?
C35 C41 H41A 109.5 . . ?
C35 C41 H41B 109.5 . . ?
C35 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C24 C25 H25 120.6 . . ?
C26 C25 C24 118.9(4) . . ?
C26 C25 H25 120.6 . . ?
Pd1 C15 H15A 84.7 . . ?
Pd1 C15 H15B 119.8 . . ?
H15A C15 H15B 120.0 . . ?
C14 C15 Pd1 66.1(10) . . ?
C14 C15 H15A 120.0 . . ?
C14 C15 H15B 120.0 . . ?
N3 C3 H3A 109.5 . . ?
N3 C3 H3B 109.5 . . ?
N3 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0(5) . . ?
C21 C20 H20 120.0 . . ?
Pd1 C13 H13A 84.0 . . ?
Pd1 C13 H13B 121.1 . . ?
H13A C13 H13B 120.0 . . ?
C14 C13 Pd1 65.6(9) . . ?
C14 C13 H13A 120.0 . . ?
C14 C13 H13B 120.0 . . ?
C23 C22 H22 120.5 . . ?
C21 C22 C23 119.0(4) . . ?
C21 C22 H22 120.5 . . ?
C28 C27 H27 119.3 . . ?
C26 C27 C28 121.4(5) . . ?
C26 C27 H27 119.3 . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.0(4) . . ?
C27 C26 H26 119.5 . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.9(4) . . ?
C22 C21 H21 119.1 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Pd1 C14 H14 124.0 . . ?
C15 C14 Pd1 74.3(11) . . ?
C15 C14 H14 124.0 . . ?
C13 C14 Pd1 76.4(10) . . ?
C13 C14 C15 111(2) . . ?
C13 C14 H14 124.0 . . ?
Pd2 C44 H44 122.9 . . ?
C45 C44 Pd2 73.2(5) . . ?
C45 C44 C43 113.9(8) . . ?
C45 C44 H44 122.9 . . ?
C43 C44 Pd2 66.6(4) . . ?
C43 C44 H44 122.9 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Pd2 C43A H43C 82.2 . . ?
Pd2 C43A H43D 121.3 . . ?
H43C C43A H43D 120.0 . . ?
C44A C43A Pd2 67.5(7) . . ?
C44A C43A H43C 120.0 . . ?
C44A C43A H43D 120.0 . . ?
Pd2 C45A H45C 116.7 . . ?
Pd2 C45A H45D 116.7 . . ?
H45C C45A H45D 113.7 . . ?
C44A C45A Pd2 69.3(10) . . ?
C44A C45A H45C 116.7 . . ?
C44A C45A H45D 116.7 . . ?
Pd2 C44A H44A 126.3 . . ?
C43A C44A Pd2 72.5(9) . . ?
C43A C44A H44A 126.3 . . ?
C45A C44A Pd2 73.3(11) . . ?
C45A C44A C43A 106.8(19) . . ?
C45A C44A H44A 126.3 . . ?
Pd1 C13A H13C 73.7 . . ?
Pd1 C13A H13D 131.0 . . ?
H13C C13A H13D 120.0 . . ?
C14A C13A Pd1 67.9(3) . . ?
C14A C13A H13C 120.0 . . ?
C14A C13A H13D 120.0 . . ?
Pd1 C14A H14A 120.3 . . ?
C13A C14A Pd1 74.6(3) . . ?
C13A C14A H14A 120.3 . . ?
C13A C14A C15A 118.7(6) . . ?
C15A C14A Pd1 68.5(4) . . ?
C15A C14A H14A 120.3 . . ?
Pd1 C15A H15C 116.4 . . ?
Pd1 C15A H15D 116.4 . . ?
C14A C15A Pd1 72.2(4) . . ?
C14A C15A H15C 116.4 . . ?
C14A C15A H15D 116.4 . . ?
H15C C15A H15D 113.3 . . ?
C5 C4 N1 118.1(3) . . ?
C5 C4 C6 118.3(7) . . ?
C5 C4 C6A 129.0(6) . . ?
C6 C4 N1 122.9(7) . . ?
C6A C4 N1 112.7(6) . . ?
C4 C5 C7 121.9(3) . . ?
C4 C5 C11 116.7(3) . . ?
C11 C5 C7 121.4(4) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C9 H9 118.7 . . ?
C10 C9 H9 118.7 . . ?
C10 C9 C6 122.5(11) . . ?
C4 C6 C8 120.2(11) . . ?
C9 C6 C4 120.5(11) . . ?
C9 C6 C8 119.2(11) . . ?
C9 C10 C11 113.2(10) . . ?
C9 C10 C12 125.0(11) . . ?
C11 C10 C12 121.5(12) . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C11 H11 116.4 . . ?
C5 C11 H11A 121.7 . . ?
C5 C11 C10A 116.7(7) . . ?
C10 C11 C5 127.1(7) . . ?
C10 C11 H11 116.4 . . ?
C10A C11 H11A 121.7 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C6A C8A H8AA 109.5 . . ?
C6A C8A H8AB 109.5 . . ?
C6A C8A H8AC 109.5 . . ?
C4 C6A C8A 123.8(11) . . ?
C4 C6A C9A 111.6(9) . . ?
C9A C6A C8A 124.1(9) . . ?
C6A C9A H9A 118.4 . . ?
C10A C9A C6A 123.2(9) . . ?
C10A C9A H9A 118.4 . . ?
C11 C10A C12A 120.0(9) . . ?
C9A C10A C11 121.8(9) . . ?
C9A C10A C12A 117.9(9) . . ?
C10A C12A H12D 109.5 . . ?
C10A C12A H12E 109.5 . . ?
C10A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
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
Pd2 Cl2 2.3586(10) . ?
Pd2 C32 2.042(3) . ?
Pd2 C45 2.181(9) . ?
Pd2 C43 2.069(8) . ?
Pd2 C44 2.136(5) . ?
Pd2 C43A 2.214(18) . ?
Pd2 C45A 2.19(2) . ?
Pd2 C44A 2.144(10) . ?
Pd1 Cl1 2.3831(10) . ?
Pd1 C2 2.043(3) . ?
Pd1 C15 2.19(2) . ?
Pd1 C13 2.217(17) . ?
Pd1 C14 2.078(16) . ?
Pd1 C13A 2.213(5) . ?
Pd1 C14A 2.127(5) . ?
Pd1 C15A 2.079(7) . ?
N4 N5 1.339(3) . ?
N4 C32 1.361(4) . ?
N4 C34 1.439(4) . ?
N6 N5 1.317(4) . ?
N6 C31 1.359(4) . ?
N6 C33 1.467(4) . ?
N1 N2 1.332(4) . ?
N1 C2 1.376(4) . ?
N1 C4 1.440(4) . ?
N3 N2 1.315(4) . ?
N3 C1 1.360(4) . ?
N3 C3 1.467(5) . ?
C32 C31 1.386(4) . ?
C2 C1 1.380(4) . ?
C31 C30 1.486(4) . ?
C1 C16 1.493(4) . ?
C17 C30 1.563(4) . ?
C17 C29 1.515(4) . ?
C17 C16 1.558(4) . ?
C17 C18 1.523(4) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C29 C28 1.386(5) . ?
C29 C24 1.393(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C18 C23 1.401(5) . ?
C18 C19 1.373(5) . ?
C34 C35 1.387(5) . ?
C34 C39 1.383(5) . ?
C35 C36 1.382(5) . ?
C35 C41 1.492(5) . ?
C28 H28 0.9300 . ?
C28 C27 1.388(6) . ?
C23 C24 1.463(5) . ?
C23 C22 1.375(5) . ?
C24 C25 1.401(6) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C44 1.376(13) . ?
C39 C38 1.381(5) . ?
C39 C40 1.523(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.397(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.379(6) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.506(11) . ?
C38 H38 0.9300 . ?
C38 C37 1.372(6) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C37 C42 1.525(5) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C25 H25 0.9300 . ?
C25 C26 1.369(7) . ?
C15 H15A 0.9300 . ?
C15 H15B 0.9300 . ?
C15 C14 1.448(19) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C20 H20 0.9300 . ?
C20 C21 1.379(7) . ?
C13 H13A 0.9300 . ?
C13 H13B 0.9300 . ?
C13 C14 1.403(17) . ?
C22 H22 0.9300 . ?
C22 C21 1.354(7) . ?
C27 H27 0.9300 . ?
C27 C26 1.355(7) . ?
C26 H26 0.9300 . ?
C21 H21 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C14 H14 0.9800 . ?
C44 H44 0.9800 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43A H43C 0.9300 . ?
C43A H43D 0.9300 . ?
C43A C44A 1.492(18) . ?
C45A H45C 0.9700 . ?
C45A H45D 0.9700 . ?
C45A C44A 1.39(2) . ?
C44A H44A 0.9800 . ?
C13A H13C 0.9300 . ?
C13A H13D 0.9300 . ?
C13A C14A 1.397(8) . ?
C14A H14A 0.9800 . ?
C14A C15A 1.413(11) . ?
C15A H15C 0.9700 . ?
C15A H15D 0.9700 . ?
C4 C5 1.380(5) . ?
C4 C6 1.415(11) . ?
C4 C6A 1.385(10) . ?
C5 C7 1.494(5) . ?
C5 C11 1.392(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C9 H9 0.9300 . ?
C9 C6 1.401(11) . ?
C9 C10 1.368(13) . ?
C6 C8 1.505(11) . ?
C10 C11 1.379(12) . ?
C10 C12 1.526(12) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C11 H11 0.9300 . ?
C11 H11A 0.9300 . ?
C11 C10A 1.425(11) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C8A C6A 1.493(10) . ?
C6A C9A 1.391(10) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.376(11) . ?
C10A C12A 1.535(11) . ?
C12A H12D 0.9600 . ?
C12A H12E 0.9600 . ?
C12A H12F 0.9600 . ?
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
Pd2 C32 C31 N6 -174.0(2) . . . . ?
Pd2 C32 C31 C30 3.8(5) . . . . ?
Pd2 C45 C44 C43 -54.1(6) . . . . ?
Pd2 C43 C44 C45 57.6(7) . . . . ?
Pd2 C43A C44A C45A -65.9(14) . . . . ?
Pd2 C45A C44A C43A 65.3(12) . . . . ?
Pd1 C2 C1 N3 170.4(2) . . . . ?
Pd1 C2 C1 C16 -11.1(5) . . . . ?
Pd1 C15 C14 C13 68.1(15) . . . . ?
Pd1 C13 C14 C15 -66.8(15) . . . . ?
Pd1 C13A C14A C15A 54.3(5) . . . . ?
N4 C32 C31 N6 0.1(3) . . . . ?
N4 C32 C31 C30 177.9(3) . . . . ?
N4 C34 C35 C36 -179.1(3) . . . . ?
N4 C34 C35 C41 1.5(5) . . . . ?
N4 C34 C39 C38 178.3(3) . . . . ?
N4 C34 C39 C40 -4.0(5) . . . . ?
N6 C31 C30 C17 -98.9(3) . . . . ?
N1 C2 C1 N3 -1.3(3) . . . . ?
N1 C2 C1 C16 177.2(3) . . . . ?
N1 C4 C5 C7 -5.5(6) . . . . ?
N1 C4 C5 C11 174.9(4) . . . . ?
N1 C4 C6 C9 -172.0(15) . . . . ?
N1 C4 C6 C8 13(3) . . . . ?
N1 C4 C6A C8A -5(2) . . . . ?
N1 C4 C6A C9A -177.5(11) . . . . ?
N5 N4 C32 Pd2 174.1(2) . . . . ?
N5 N4 C32 C31 -0.1(3) . . . . ?
N5 N4 C34 C35 -88.6(4) . . . . ?
N5 N4 C34 C39 92.1(4) . . . . ?
N5 N6 C31 C32 0.0(4) . . . . ?
N5 N6 C31 C30 -178.0(3) . . . . ?
N3 C1 C16 C17 98.8(3) . . . . ?
N2 N1 C2 Pd1 -171.9(2) . . . . ?
N2 N1 C2 C1 1.3(3) . . . . ?
N2 N1 C4 C5 103.4(4) . . . . ?
N2 N1 C4 C6 -86.5(14) . . . . ?
N2 N1 C4 C6A -71.2(11) . . . . ?
N2 N3 C1 C2 1.1(4) . . . . ?
N2 N3 C1 C16 -177.5(3) . . . . ?
C32 N4 N5 N6 0.2(3) . . . . ?
C32 N4 C34 C35 89.1(4) . . . . ?
C32 N4 C34 C39 -90.2(4) . . . . ?
C32 C31 C30 C17 83.6(4) . . . . ?
C2 N1 N2 N3 -0.6(4) . . . . ?
C2 N1 C4 C5 -78.3(4) . . . . ?
C2 N1 C4 C6 91.8(15) . . . . ?
C2 N1 C4 C6A 107.1(11) . . . . ?
C2 C1 C16 C17 -79.5(4) . . . . ?
C31 N6 N5 N4 -0.1(3) . . . . ?
C1 N3 N2 N1 -0.3(4) . . . . ?
C17 C29 C28 C27 174.7(3) . . . . ?
C17 C29 C24 C23 1.5(3) . . . . ?
C17 C29 C24 C25 -177.5(3) . . . . ?
C17 C18 C23 C24 0.4(3) . . . . ?
C17 C18 C23 C22 176.9(3) . . . . ?
C17 C18 C19 C20 -177.1(3) . . . . ?
C30 C17 C29 C28 -66.8(4) . . . . ?
C30 C17 C29 C24 111.9(3) . . . . ?
C30 C17 C16 C1 -155.1(3) . . . . ?
C30 C17 C18 C23 -116.9(3) . . . . ?
C30 C17 C18 C19 58.7(4) . . . . ?
C29 C17 C30 C31 55.0(3) . . . . ?
C29 C17 C16 C1 79.9(3) . . . . ?
C29 C17 C18 C23 0.4(3) . . . . ?
C29 C17 C18 C19 175.9(3) . . . . ?
C29 C28 C27 C26 3.7(6) . . . . ?
C29 C24 C25 C26 1.6(5) . . . . ?
C16 C17 C30 C31 -70.2(3) . . . . ?
C16 C17 C29 C28 57.0(4) . . . . ?
C16 C17 C29 C24 -124.3(3) . . . . ?
C16 C17 C18 C23 121.7(3) . . . . ?
C16 C17 C18 C19 -62.7(4) . . . . ?
C18 C17 C30 C31 165.3(3) . . . . ?
C18 C17 C29 C28 -179.9(3) . . . . ?
C18 C17 C29 C24 -1.1(3) . . . . ?
C18 C17 C16 C1 -35.7(4) . . . . ?
C18 C23 C24 C29 -1.2(3) . . . . ?
C18 C23 C24 C25 177.6(3) . . . . ?
C18 C23 C22 C21 1.0(6) . . . . ?
C18 C19 C20 C21 1.2(6) . . . . ?
C34 N4 N5 N6 178.1(3) . . . . ?
C34 N4 C32 Pd2 -3.6(4) . . . . ?
C34 N4 C32 C31 -177.9(3) . . . . ?
C34 C35 C36 C37 0.5(5) . . . . ?
C34 C39 C38 C37 1.2(6) . . . . ?
C35 C34 C39 C38 -0.9(5) . . . . ?
C35 C34 C39 C40 176.8(3) . . . . ?
C35 C36 C37 C38 -0.2(6) . . . . ?
C35 C36 C37 C42 -178.9(4) . . . . ?
C28 C29 C24 C23 -179.7(3) . . . . ?
C28 C29 C24 C25 1.3(5) . . . . ?
C28 C27 C26 C25 -0.7(7) . . . . ?
C23 C18 C19 C20 -2.0(5) . . . . ?
C23 C24 C25 C26 -177.1(4) . . . . ?
C23 C22 C21 C20 -1.7(7) . . . . ?
C24 C29 C28 C27 -3.9(5) . . . . ?
C24 C23 C22 C21 176.5(4) . . . . ?
C24 C25 C26 C27 -1.9(7) . . . . ?
C39 C34 C35 C36 0.1(5) . . . . ?
C39 C34 C35 C41 -179.2(3) . . . . ?
C39 C38 C37 C36 -0.7(6) . . . . ?
C39 C38 C37 C42 178.0(4) . . . . ?
C19 C18 C23 C24 -175.5(3) . . . . ?
C19 C18 C23 C22 0.9(5) . . . . ?
C19 C20 C21 C22 0.6(7) . . . . ?
C33 N6 N5 N4 -179.2(3) . . . . ?
C33 N6 C31 C32 179.0(3) . . . . ?
C33 N6 C31 C30 1.0(5) . . . . ?
C41 C35 C36 C37 179.8(4) . . . . ?
C3 N3 N2 N1 175.5(3) . . . . ?
C3 N3 C1 C2 -173.9(4) . . . . ?
C3 N3 C1 C16 7.4(5) . . . . ?
C22 C23 C24 C29 -177.1(4) . . . . ?
C22 C23 C24 C25 1.7(6) . . . . ?
C40 C39 C38 C37 -176.5(4) . . . . ?
C13A C14A C15A Pd1 -57.3(5) . . . . ?
C4 N1 N2 N3 177.9(3) . . . . ?
C4 N1 C2 Pd1 9.7(4) . . . . ?
C4 N1 C2 C1 -177.1(3) . . . . ?
C4 C5 C11 C10 -12.3(13) . . . . ?
C4 C5 C11 C10A 9.5(10) . . . . ?
C4 C6A C9A C10A -5(2) . . . . ?
C5 C4 C6 C9 -2(3) . . . . ?
C5 C4 C6 C8 -176.8(19) . . . . ?
C5 C4 C6A C8A -178.8(15) . . . . ?
C5 C4 C6A C9A 9(2) . . . . ?
C5 C11 C10A C9A -6.8(18) . . . . ?
C5 C11 C10A C12A 179.7(10) . . . . ?
C7 C5 C11 C10 168.0(12) . . . . ?
C7 C5 C11 C10A -170.1(9) . . . . ?
C9 C10 C11 C5 16(2) . . . . ?
C6 C4 C5 C7 -176.1(14) . . . . ?
C6 C4 C5 C11 4.2(14) . . . . ?
C6 C9 C10 C11 -12(3) . . . . ?
C6 C9 C10 C12 174.3(19) . . . . ?
C10 C9 C6 C4 6(3) . . . . ?
C10 C9 C6 C8 -179(2) . . . . ?
C12 C10 C11 C5 -170.5(12) . . . . ?
C8A C6A C9A C10A -177.1(19) . . . . ?
C6A C4 C5 C7 168.0(13) . . . . ?
C6A C4 C5 C11 -11.6(14) . . . . ?
C6A C9A C10A C11 4(2) . . . . ?
C6A C9A C10A C12A 178.1(15) . . . . ?
