#------------------------------------------------------------------------------
#$Date: 2021-03-05 03:19:59 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262488 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/78/7127830.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_7127830
loop_
_publ_author_name
'Lin, Jinqiang'
'Xie, Mo'
'Zhang, Xiaobao'
'Gao, Qin'
'Chang, Xiaoyong'
'Zou, Chao'
'Lu, Wei'
_publ_section_title
;
 Helically chiral Pd(ii) complexes containing intramolecular PdPd
 metallophilicity as circularly polarized molecular phosphors.
;
_journal_issue                   13
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1627
_journal_page_last               1630
_journal_paper_doi               10.1039/d0cc08188d
_journal_volume                  57
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C64 H50 N4 Pd2, 1.24(C H Cl3), 0.76(C4 H10 O)'
_chemical_formula_sum            'C68.22 H58.66 Cl3.78 N4 O0.74 Pd2'
_chemical_formula_weight         1293.13
_space_group_crystal_system      hexagonal
_space_group_IT_number           171
_space_group_name_Hall           'P 62'
_space_group_name_H-M_alt        'P 62'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-04-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-14 deposited with the CCDC.	2021-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   20.5184(11)
_cell_length_b                   20.5184(11)
_cell_length_c                   13.0844(7)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.19
_cell_measurement_theta_min      2.52
_cell_volume                     4770.6(4)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Bruker PHOTO 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker PHOTO 100 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            38611
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.390
_diffrn_reflns_theta_min         2.523
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1418 before and 0.0687 after correction. The Ratio of minimum to maximum transmission is 0.7395. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_description       block
_exptl_crystal_F_000             1974
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.660
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.145
_refine_ls_abs_structure_details
;
 Flack x determined using 2125 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         5835
_refine_ls_number_restraints     1199
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0818
_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)+(0.1204P)²+25.1448P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2120
_refine_ls_wR_factor_ref         0.2207
_reflns_Friedel_coverage         0.905
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                5170
_reflns_number_total             5835
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc08188d3.cif
_cod_data_source_block           cxy0705_0m
_cod_depositor_comments
'Adding full bibliography for 7127830--7127831.cif.'
_cod_original_cell_volume        4770.6(6)
_cod_database_code               7127830
_shelx_shelxl_version_number     2016/6
_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
 C9-C12 = C9A-C12A = C9A-C13A = C9-C13
 1.54 with sigma of 0.02
 C9A-C8A = C9-C8 = C9-C10 = C9A-C10A = C11A-C10A = C11-C10 = C8A-C11A = C8-C11
 = C8-C7 = C8A-C7A
 1.52 with sigma of 0.02
 C7-C5 = C7A-C5A = C4A-C10A = C4-C10
 1.5 with sigma of 0.02
 C15-C14 = C15A-C14A = C14-C1 = C1A-C14A = C16-C15 = C16A-C15A = C17A-C16A =
 C17-C16
 1.39 with sigma of 0.02
 C69-C68 = C67-C66
 1.54 with sigma of 0.02
 O1-C67 = O1-C68
 1.42 with sigma of 0.02
 O1-C66
 2.45 with sigma of 0.04
 O1-C69
 2.45 with sigma of 0.04
 H66A-O1
 2.41 with sigma of 0.01
 H69B-H68A
 2.47 with sigma of 0.01
 Cl2-C65A \\sim Cl3-C65A \\sim Cl1-C65A
 with sigma of 0.02
 Pd1-N1 \\sim Pd1A-N1A
 with sigma of 0.02
 Pd1-N2 \\sim Pd1A-N2A
 with sigma of 0.02
 Pd1-C19 \\sim Pd1A-C19A
 with sigma of 0.02
 Pd1-C24 \\sim Pd1A-C24
 with sigma of 0.02
 N1-C1 \\sim N1A-C1A
 with sigma of 0.02
 N1-C17 \\sim N1A-C17A
 with sigma of 0.02
 N2-C2 \\sim N2A-C2A
 with sigma of 0.02
 N2-C3 \\sim N2A-C3A
 with sigma of 0.02
 C1-C2 \\sim C1A-C2A
 with sigma of 0.02
 C1-C14 \\sim C1A-C14A
 with sigma of 0.02
 C2-C6 \\sim C2A-C6A
 with sigma of 0.02
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 C4-C10 \\sim C4A-C10A
 with sigma of 0.02
 C5-C6 \\sim C5A-C6A
 with sigma of 0.02
 C5-C7 \\sim C5A-C7A
 with sigma of 0.02
 C7-C8 \\sim C7A-C8A
 with sigma of 0.02
 C8-C9 \\sim C8A-C9A
 with sigma of 0.02
 C8-C11 \\sim C8A-C11A
 with sigma of 0.02
 C9-C10 \\sim C9A-C10A
 with sigma of 0.02
 C9-C12 \\sim C9A-C12A
 with sigma of 0.02
 C9-C13 \\sim C9A-C13A
 with sigma of 0.02
 C10-C11 \\sim C10A-C11A
 with sigma of 0.02
 C14-C15 \\sim C14A-C15A
 with sigma of 0.02
 C15-C16 \\sim C15A-C16A
 with sigma of 0.02
 C16-C17 \\sim C16A-C17A
 with sigma of 0.02
 C17-C18 \\sim C17A-C18A
 with sigma of 0.02
 C18-C19 \\sim C18A-C19A
 with sigma of 0.02
 C18-C23 \\sim C18A-C23A
 with sigma of 0.02
 C19-C20 \\sim C19A-C20A
 with sigma of 0.02
 C20-C21 \\sim C20A-C21A
 with sigma of 0.02
 C21-C22 \\sim C21A-C22A
 with sigma of 0.02
 C22-C23 \\sim C22A-C23A
 with sigma of 0.02
 Pd1-C1 \\sim Pd1A-C1A
 with sigma of 0.04
 Pd1-C2 \\sim Pd1A-C2A
 with sigma of 0.04
 Pd1-C3 \\sim Pd1A-C3A
 with sigma of 0.04
 Pd1-C17 \\sim Pd1A-C17A
 with sigma of 0.04
 Pd1-C18 \\sim Pd1A-C18A
 with sigma of 0.04
 Pd1-C20 \\sim Pd1A-C20A
 with sigma of 0.04
 N1-N2 \\sim N1A-N2A
 with sigma of 0.04
 N1-C2 \\sim N1A-C2A
 with sigma of 0.04
 N1-C14 \\sim N1A-C14A
 with sigma of 0.04
 N1-C16 \\sim N1A-C16A
 with sigma of 0.04
 N1-C18 \\sim N1A-C18A
 with sigma of 0.04
 N1-C19 \\sim N1A-C19A
 with sigma of 0.04
 N1-C24 \\sim N1A-C24
 with sigma of 0.04
 N2-C1 \\sim N2A-C1A
 with sigma of 0.04
 N2-C4 \\sim N2A-C4A
 with sigma of 0.04
 N2-C6 \\sim N2A-C6A
 with sigma of 0.04
 N2-C19 \\sim N2A-C19A
 with sigma of 0.04
 N2-C24 \\sim N2A-C24
 with sigma of 0.04
 C1-C6 \\sim C1A-C6A
 with sigma of 0.04
 C1-C15 \\sim C1A-C15A
 with sigma of 0.04
 C1-C17 \\sim C1A-C17A
 with sigma of 0.04
 C2-C3 \\sim C2A-C3A
 with sigma of 0.04
 C2-C5 \\sim C2A-C5A
 with sigma of 0.04
 C2-C14 \\sim C2A-C14A
 with sigma of 0.04
 C3-C5 \\sim C3A-C5A
 with sigma of 0.04
 C3-C10 \\sim C3A-C10A
 with sigma of 0.04
 C4-C6 \\sim C4A-C6A
 with sigma of 0.04
 C4-C7 \\sim C4A-C7A
 with sigma of 0.04
 C4-C9 \\sim C4A-C9A
 with sigma of 0.04
 C4-C11 \\sim C4A-C11A
 with sigma of 0.04
 C5-C8 \\sim C5A-C8A
 with sigma of 0.04
 C5-C10 \\sim C5A-C10A
 with sigma of 0.04
 C6-C7 \\sim C6A-C7A
 with sigma of 0.04
 C7-C9 \\sim C7A-C9A
 with sigma of 0.04
 C7-C11 \\sim C7A-C11A
 with sigma of 0.04
 C8-C10 \\sim C8A-C10A
 with sigma of 0.04
 C8-C12 \\sim C8A-C12A
 with sigma of 0.04
 C8-C13 \\sim C8A-C13A
 with sigma of 0.04
 C9-C11 \\sim C9A-C11A
 with sigma of 0.04
 C10-C12 \\sim C10A-C12A
 with sigma of 0.04
 C10-C13 \\sim C10A-C13A
 with sigma of 0.04
 C12-C13 \\sim C12A-C13A
 with sigma of 0.04
 C14-C16 \\sim C14A-C16A
 with sigma of 0.04
 C15-C17 \\sim C15A-C17A
 with sigma of 0.04
 C16-C18 \\sim C16A-C18A
 with sigma of 0.04
 C17-C19 \\sim C17A-C19A
 with sigma of 0.04
 C17-C23 \\sim C17A-C23A
 with sigma of 0.04
 C18-C20 \\sim C18A-C20A
 with sigma of 0.04
 C18-C22 \\sim C18A-C22A
 with sigma of 0.04
 C19-C21 \\sim C19A-C21A
 with sigma of 0.04
 C19-C23 \\sim C19A-C23A
 with sigma of 0.04
 C19-C24 \\sim C19A-C24
 with sigma of 0.04
 C20-C22 \\sim C20A-C22A
 with sigma of 0.04
 C21-C23 \\sim C21A-C23A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(C20) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Pd1) \\sim Ueq, Uanis(Pd1A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C12A) = Uanis(C12)
Uanis(C9A) = Uanis(C9)
Uanis(C13A) = Uanis(C13)
Uanis(C10A) = Uanis(C10)
Uanis(C4A) = Uanis(C4)
Uanis(C5) = Uanis(C5A)
Uanis(C7A) = Uanis(C7)
Uanis(C8) = Uanis(C8A)
Uanis(C11A) = Uanis(C11)
Uanis(C3A) = Uanis(C3)
Uanis(N2) = Uanis(N2A)
Uanis(C2) = Uanis(C2A)
Uanis(C6) = Uanis(C6A)
Uanis(C1) = Uanis(C1A)
Uanis(C14A) = Uanis(C14)
Uanis(C15) = Uanis(C15A)
Uanis(C16A) = Uanis(C16)
Uanis(C17) = Uanis(C17A)
Uanis(N1) = Uanis(N1A)
Uanis(C18A) = Uanis(C18)
Uanis(C23) = Uanis(C23A)
Uanis(C22A) = Uanis(C22)
Uanis(C21) = Uanis(C21A)
Uanis(C20) = Uanis(C20A)
Uanis(C19) = Uanis(C19A)
Uanis(Pd1) = Uanis(Pd1A)
Uanis(O1) = Uanis(C65A)
4. Others
 Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(O1)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C67)=Sof(H67A)=Sof(H67B)=1-FVAR(1)
 Sof(Cl1)=Sof(Cl2)=Sof(Cl3)=Sof(C65A)=Sof(H65A)=FVAR(1)
 Sof(Pd1A)=Sof(N1A)=Sof(N2A)=Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=
 Sof(C5A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(C8A)=Sof(H8A)=
 Sof(C9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11C)=Sof(H11D)=Sof(C12A)=Sof(H12D)=
 Sof(H12E)=Sof(H12F)=Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C14A)=
 Sof(H14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(C18A)=
 Sof(C19A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(H22A)=
 Sof(C23A)=Sof(H23A)=1-FVAR(2)
 Sof(Pd1)=Sof(N1)=Sof(N2)=Sof(C1)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(C5)=
 Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(C10)=
 Sof(H10)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=
 Sof(C16)=Sof(H16)=Sof(C17)=Sof(C18)=Sof(C19)=Sof(C20)=Sof(H20)=Sof(C21)=
 Sof(H21)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C8(H8), C10(H10), C65A(H65A), C8A(H8A), C10A(H10A)
5.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C11(H11A,H11B), C7A(H7AA,H7AB), C11A(H11C,H11D), C68(H68A,H68B),
 C67(H67A,H67B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C14(H14), C15(H15), C16(H16), C20(H20), C21(H21), C22(H22),
 C23(H23), C57(H57), C58(H58), C59(H59), C60(H60), C3A(H3A), C6A(H6A),
 C14A(H14A), C15A(H15A), C16A(H16A), C20A(H20A), C21A(H21A), C22A(H22A),
 C23A(H23A)
5.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C12A(H12D,H12E,H12F), C13A(H13D,
 H13E,H13F), C66(H66A,H66B,H66C), C69(H69A,H69B,H69C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/3'
'-y, x-y, z+2/3'
'-x, -y, z'
'-x+y, -x, z+1/3'
'y, -x+y, z+2/3'
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 0.4235(4) 0.4997(4) 0.1975(6) 0.0298(8) Uani 0.404(9) 1 d D U P A 1
N1 N 0.408(2) 0.4609(17) 0.3425(16) 0.050(3) Uani 0.404(9) 1 d D U P A 1
N2 N 0.4060(18) 0.3902(14) 0.180(2) 0.047(3) Uani 0.404(9) 1 d D U P A 1
C1 C 0.401(2) 0.399(2) 0.367(2) 0.049(3) Uani 0.404(9) 1 d D U P A 1
C2 C 0.392(2) 0.3509(18) 0.277(2) 0.048(3) Uani 0.404(9) 1 d D U P A 1
C3 C 0.399(3) 0.3568(17) 0.096(3) 0.045(3) Uani 0.404(9) 1 d D U P A 1
H3 H 0.405276 0.383779 0.034679 0.054 Uiso 0.404(9) 1 calc R . P A 1
C4 C 0.383(2) 0.2807(17) 0.089(2) 0.052(3) Uani 0.404(9) 1 d D U P A 1
C5 C 0.366(2) 0.2422(16) 0.184(2) 0.048(3) Uani 0.404(9) 1 d D U P A 1
C6 C 0.376(2) 0.2792(19) 0.275(3) 0.049(3) Uani 0.404(9) 1 d D U P A 1
H6 H 0.370814 0.253380 0.336869 0.059 Uiso 0.404(9) 1 calc R . P A 1
C7 C 0.355(2) 0.1644(17) 0.178(3) 0.058(3) Uani 0.404(9) 1 d D U P A 1
H7A H 0.307466 0.128476 0.212688 0.070 Uiso 0.404(9) 1 calc R . P A 1
H7B H 0.396945 0.162901 0.212867 0.070 Uiso 0.404(9) 1 calc R . P A 1
C8 C 0.3518(19) 0.1419(19) 0.067(2) 0.061(3) Uani 0.404(9) 1 d D U P A 1
H8 H 0.340901 0.089097 0.057130 0.074 Uiso 0.404(9) 1 calc R . P A 1
C9 C 0.3120(16) 0.1660(18) -0.008(2) 0.063(3) Uani 0.404(9) 1 d D U P A 1
C10 C 0.3828(18) 0.2430(16) -0.009(2) 0.061(3) Uani 0.404(9) 1 d D U P A 1
H10 H 0.396393 0.273147 -0.073372 0.073 Uiso 0.404(9) 1 calc R . P A 1
C11 C 0.4259(19) 0.202(2) 0.018(4) 0.063(4) Uani 0.404(9) 1 d D U P A 1
H11A H 0.441984 0.183672 -0.041665 0.076 Uiso 0.404(9) 1 calc R . P A 1
H11B H 0.467733 0.228847 0.067240 0.076 Uiso 0.404(9) 1 calc R . P A 1
C12 C 0.301(3) 0.126(3) -0.110(3) 0.071(6) Uani 0.404(9) 1 d D U P A 1
H12A H 0.350057 0.139570 -0.139129 0.107 Uiso 0.404(9) 1 calc GR . P A 1
H12B H 0.273881 0.141490 -0.157045 0.107 Uiso 0.404(9) 1 calc GR . P A 1
H12C H 0.271597 0.071522 -0.099589 0.107 Uiso 0.404(9) 1 calc GR . P A 1
C13 C 0.2347(19) 0.159(3) 0.020(5) 0.070(6) Uani 0.404(9) 1 d D U P A 1
H13A H 0.194150 0.107414 0.007233 0.105 Uiso 0.404(9) 1 calc GR . P A 1
H13B H 0.226779 0.194025 -0.021815 0.105 Uiso 0.404(9) 1 calc GR . P A 1
H13C H 0.234619 0.171167 0.092565 0.105 Uiso 0.404(9) 1 calc GR . P A 1
C14 C 0.393(2) 0.374(2) 0.468(2) 0.056(3) Uani 0.404(9) 1 d D U P A 1
H14 H 0.383432 0.324552 0.485744 0.067 Uiso 0.404(9) 1 calc R . P A 1
C15 C 0.401(2) 0.427(2) 0.539(3) 0.058(4) Uani 0.404(9) 1 d D U P A 1
H15 H 0.398311 0.413569 0.609197 0.069 Uiso 0.404(9) 1 calc R . P A 1
C16 C 0.413(2) 0.498(2) 0.518(2) 0.055(3) Uani 0.404(9) 1 d D U P A 1
H16 H 0.416848 0.531547 0.571243 0.066 Uiso 0.404(9) 1 calc R . P A 1
C17 C 0.418(2) 0.518(2) 0.4144(19) 0.049(3) Uani 0.404(9) 1 d D U P A 1
C18 C 0.426(2) 0.583(2) 0.374(2) 0.049(3) Uani 0.404(9) 1 d D U P A 1
C19 C 0.433(2) 0.5936(17) 0.2634(18) 0.042(3) Uani 0.404(9) 1 d D U P A 1
C20 C 0.454(2) 0.6655(18) 0.220(2) 0.044(3) Uani 0.404(9) 1 d D U P A 1
H20 H 0.462739 0.675277 0.149270 0.053 Uiso 0.404(9) 1 calc R . P A 1
C21 C 0.459(2) 0.719(2) 0.287(3) 0.049(3) Uani 0.404(9) 1 d D U P A 1
H21 H 0.473478 0.767953 0.260352 0.059 Uiso 0.404(9) 1 calc R . P A 1
C22 C 0.444(2) 0.707(2) 0.388(3) 0.055(3) Uani 0.404(9) 1 d D U P A 1
H22 H 0.440791 0.744070 0.428438 0.066 Uiso 0.404(9) 1 calc R . P A 1
C23 C 0.435(2) 0.645(2) 0.432(2) 0.049(3) Uani 0.404(9) 1 d D U P A 1
H23 H 0.434279 0.641649 0.504804 0.059 Uiso 0.404(9) 1 calc R . P A 1
C24 C 0.4242(6) 0.5292(7) 0.0536(9) 0.028(2) Uani 1 1 d D U . . .
C25 C 0.4329(7) 0.5599(7) -0.0255(9) 0.027(2) Uani 1 1 d . U . . .
C26 C 0.4475(7) 0.6032(7) -0.1180(8) 0.029(2) Uani 1 1 d . U . . .
C27 C 0.4774(7) 0.5872(7) -0.2046(9) 0.030(2) Uani 1 1 d . U . . .
C28 C 0.4935(7) 0.5243(7) -0.2034(9) 0.030(2) Uani 1 1 d . U . . .
C57 C 0.4346(8) 0.6627(8) -0.1205(10) 0.034(3) Uani 1 1 d . U . . .
H57 H 0.414162 0.673829 -0.062416 0.041 Uiso 1 1 calc R . . . .
C58 C 0.4518(9) 0.7074(8) -0.2098(11) 0.040(3) Uani 1 1 d . U . . .
H58 H 0.443224 0.748828 -0.211325 0.048 Uiso 1 1 calc R . . . .
C59 C 0.4812(8) 0.6907(8) -0.2950(10) 0.042(3) Uani 1 1 d . U . . .
H59 H 0.493078 0.720985 -0.354622 0.051 Uiso 1 1 calc R . . . .
C60 C 0.4929(8) 0.6312(8) -0.2931(10) 0.038(3) Uani 1 1 d . U . . .
H60 H 0.511775 0.619200 -0.352138 0.045 Uiso 1 1 calc R . . . .
Cl1 Cl 0.3073(5) 0.3172(5) -0.1993(6) 0.068(2) Uani 0.621(10) 1 d D U P B 1
Cl2 Cl 0.2728(5) 0.4366(5) -0.2240(7) 0.072(2) Uani 0.621(10) 1 d D U P B 1
Cl3 Cl 0.2329(6) 0.3487(6) -0.0390(8) 0.092(3) Uani 0.621(10) 1 d D U P B 1
C65A C 0.298(2) 0.3882(18) -0.1384(19) 0.090(6) Uani 0.621(10) 1 d D U P B 1
H65A H 0.348249 0.424851 -0.107998 0.108 Uiso 0.621(10) 1 calc R . P B 1
Pd1A Pd 0.4095(3) 0.4759(3) 0.1891(4) 0.0298(8) Uani 0.596(9) 1 d D U P A 2
N1A N 0.3984(14) 0.4356(13) 0.3318(13) 0.050(3) Uani 0.596(9) 1 d D U P A 2
N2A N 0.3903(13) 0.3688(11) 0.1599(16) 0.047(3) Uani 0.596(9) 1 d D U P A 2
C1A C 0.3851(14) 0.3704(15) 0.3511(17) 0.049(3) Uani 0.596(9) 1 d D U P A 2
C2A C 0.3792(15) 0.3276(14) 0.2555(19) 0.048(3) Uani 0.596(9) 1 d D U P A 2
C3A C 0.3904(18) 0.3392(13) 0.075(2) 0.045(3) Uani 0.596(9) 1 d D U P A 2
H3A H 0.405128 0.369271 0.015088 0.054 Uiso 0.596(9) 1 calc R . P A 2
C4A C 0.3688(15) 0.2612(13) 0.0676(18) 0.052(3) Uani 0.596(9) 1 d D U P A 2
C5A C 0.3530(16) 0.2220(12) 0.1616(19) 0.048(3) Uani 0.596(9) 1 d D U P A 2
C6A C 0.3558(14) 0.2541(15) 0.253(2) 0.049(3) Uani 0.596(9) 1 d D U P A 2
H6A H 0.341504 0.225034 0.313548 0.059 Uiso 0.596(9) 1 calc R . P A 2
C7A C 0.3279(16) 0.1397(13) 0.1547(19) 0.058(3) Uani 0.596(9) 1 d D U P A 2
H7AA H 0.277767 0.109528 0.186724 0.070 Uiso 0.596(9) 1 calc R . P A 2
H7AB H 0.363923 0.129201 0.191249 0.070 Uiso 0.596(9) 1 calc R . P A 2
C8A C 0.3242(13) 0.1189(14) 0.0437(18) 0.061(3) Uani 0.596(9) 1 d D U P A 2
H8A H 0.309134 0.064942 0.032625 0.074 Uiso 0.596(9) 1 calc R . P A 2
C9A C 0.2870(12) 0.1470(13) -0.029(2) 0.063(3) Uani 0.596(9) 1 d D U P A 2
C10A C 0.3613(13) 0.2206(13) -0.031(2) 0.061(3) Uani 0.596(9) 1 d D U P A 2
H10A H 0.375948 0.250563 -0.095602 0.073 Uiso 0.596(9) 1 calc R . P A 2
C11A C 0.3996(14) 0.1742(16) -0.006(3) 0.063(4) Uani 0.596(9) 1 d D U P A 2
H11C H 0.412825 0.154215 -0.066324 0.076 Uiso 0.596(9) 1 calc R . P A 2
H11D H 0.442284 0.198866 0.042615 0.076 Uiso 0.596(9) 1 calc R . P A 2
C12A C 0.2695(18) 0.1058(18) -0.131(2) 0.071(6) Uani 0.596(9) 1 d D U P A 2
H12D H 0.307888 0.092050 -0.146288 0.107 Uiso 0.596(9) 1 calc GR . P A 2
H12E H 0.269497 0.138817 -0.185546 0.107 Uiso 0.596(9) 1 calc GR . P A 2
H12F H 0.219951 0.060231 -0.128009 0.107 Uiso 0.596(9) 1 calc GR . P A 2
C13A C 0.2132(14) 0.147(2) 0.000(3) 0.070(6) Uani 0.596(9) 1 d D U P A 2
H13D H 0.170453 0.095854 -0.002434 0.105 Uiso 0.596(9) 1 calc GR . P A 2
H13E H 0.204806 0.178663 -0.049233 0.105 Uiso 0.596(9) 1 calc GR . P A 2
H13F H 0.217958 0.167922 0.068678 0.105 Uiso 0.596(9) 1 calc GR . P A 2
C14A C 0.3768(14) 0.3418(16) 0.4510(16) 0.056(3) Uani 0.596(9) 1 d D U P A 2
H14A H 0.369917 0.293428 0.465888 0.067 Uiso 0.596(9) 1 calc R . P A 2
C15A C 0.3798(13) 0.3914(14) 0.526(2) 0.058(4) Uani 0.596(9) 1 d D U P A 2
H15A H 0.374112 0.374652 0.594567 0.069 Uiso 0.596(9) 1 calc R . P A 2
C16A C 0.3902(14) 0.4628(15) 0.5099(17) 0.055(3) Uani 0.596(9) 1 d D U P A 2
H16A H 0.387766 0.492471 0.563883 0.066 Uiso 0.596(9) 1 calc R . P A 2
C17A C 0.4045(14) 0.4879(16) 0.4090(15) 0.049(3) Uani 0.596(9) 1 d D U P A 2
C18A C 0.4109(14) 0.5535(15) 0.3760(16) 0.049(3) Uani 0.596(9) 1 d D U P A 2
C19A C 0.4204(14) 0.5675(14) 0.2667(15) 0.042(3) Uani 0.596(9) 1 d D U P A 2
C20A C 0.4343(13) 0.6391(15) 0.2296(19) 0.044(3) Uani 0.596(9) 1 d D U P A 2
H20A H 0.445669 0.652028 0.159633 0.053 Uiso 0.596(9) 1 calc R . P A 2
C21A C 0.4308(14) 0.6884(18) 0.297(2) 0.049(3) Uani 0.596(9) 1 d D U P A 2
H21A H 0.436680 0.734412 0.271236 0.059 Uiso 0.596(9) 1 calc R . P A 2
C22A C 0.4194(15) 0.6743(19) 0.398(2) 0.055(3) Uani 0.596(9) 1 d D U P A 2
H22A H 0.414869 0.709028 0.441473 0.066 Uiso 0.596(9) 1 calc R . P A 2
C23A C 0.4143(14) 0.6120(18) 0.4377(17) 0.049(3) Uani 0.596(9) 1 d D U P A 2
H23A H 0.412966 0.606651 0.509901 0.059 Uiso 0.596(9) 1 calc R . P A 2
C68 C 0.165(3) 0.301(3) -0.166(4) 0.085(9) Uani 0.379(10) 1 d D U P B 2
H68A H 0.141773 0.316171 -0.220289 0.101 Uiso 0.379(10) 1 calc DR . P B 2
H68B H 0.164864 0.254852 -0.189032 0.101 Uiso 0.379(10) 1 calc R . P B 2
O1 O 0.121(2) 0.284(2) -0.075(3) 0.090(6) Uani 0.379(10) 1 d D U P B 2
C66 C 0.019(3) 0.157(3) -0.063(6) 0.108(16) Uani 0.379(10) 1 d D U P B 2
H66A H 0.060255 0.152096 -0.033472 0.162 Uiso 0.379(10) 1 calc DGR . P B 2
H66B H 0.008419 0.136872 -0.132074 0.162 Uiso 0.379(10) 1 calc GR . P B 2
H66C H -0.025950 0.129915 -0.020166 0.162 Uiso 0.379(10) 1 calc GR . P B 2
C69 C 0.246(3) 0.364(3) -0.146(5) 0.093(10) Uani 0.379(10) 1 d D U P B 2
H69A H 0.247059 0.412322 -0.141375 0.140 Uiso 0.379(10) 1 calc GR . P B 2
H69B H 0.278346 0.365832 -0.201876 0.140 Uiso 0.379(10) 1 calc DGR . P B 2
H69C H 0.263891 0.354369 -0.081336 0.140 Uiso 0.379(10) 1 calc GR . P B 2
C67 C 0.042(2) 0.239(3) -0.066(6) 0.105(11) Uani 0.379(10) 1 d D U P B 2
H67A H 0.017161 0.248686 -0.124413 0.126 Uiso 0.379(10) 1 calc R . P B 2
H67B H 0.024876 0.252852 -0.002314 0.126 Uiso 0.379(10) 1 calc R . P B 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'
O O 0.0106 0.0060 '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
N1 Pd1 Pd1 87.9(11) . 4_665 ?
N1 Pd1 N2 77.0(10) . . ?
N1 Pd1 C19 84.0(11) . . ?
N2 Pd1 Pd1 68.9(9) . 4_665 ?
C19 Pd1 Pd1 112.0(11) . 4_665 ?
C19 Pd1 N2 161.0(11) . . ?
C24 Pd1 Pd1 98.4(4) . 4_665 ?
C24 Pd1 N1 172.4(12) . . ?
C24 Pd1 N2 101.1(9) . . ?
C24 Pd1 C19 97.6(9) . . ?
C1 N1 Pd1 124(2) . . ?
C1 N1 C17 124(2) . . ?
C17 N1 Pd1 111.3(18) . . ?
C2 N2 Pd1 112.1(19) . . ?
C3 N2 Pd1 126.2(19) . . ?
C3 N2 C2 121(2) . . ?
N1 C1 C2 113(2) . . ?
N1 C1 C14 124(3) . . ?
C14 C1 C2 122(3) . . ?
N2 C2 C1 113(2) . . ?
C6 C2 N2 117(3) . . ?
C6 C2 C1 129(2) . . ?
N2 C3 H3 118.2 . . ?
N2 C3 C4 124(3) . . ?
C4 C3 H3 118.2 . . ?
C3 C4 C10 124(2) . . ?
C5 C4 C3 114(2) . . ?
C5 C4 C10 122(2) . . ?
C4 C5 C7 114(2) . . ?
C6 C5 C4 121(2) . . ?
C6 C5 C7 123(3) . . ?
C2 C6 C5 121(3) . . ?
C2 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C5 C7 H7A 109.7 . . ?
C5 C7 H7B 109.7 . . ?
C5 C7 C8 110(2) . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
C7 C8 H8 114.0 . . ?
C7 C8 C11 106(3) . . ?
C9 C8 C7 118(3) . . ?
C9 C8 H8 114.0 . . ?
C9 C8 C11 87(2) . . ?
C11 C8 H8 114.0 . . ?
C8 C9 C10 87(2) . . ?
C8 C9 C12 111(3) . . ?
C8 C9 C13 121(3) . . ?
C10 C9 C12 111(3) . . ?
C10 C9 C13 120(3) . . ?
C12 C9 C13 107(3) . . ?
C4 C10 C9 106(2) . . ?
C4 C10 H10 118.4 . . ?
C4 C10 C11 104(3) . . ?
C9 C10 H10 118.4 . . ?
C9 C10 C11 87(2) . . ?
C11 C10 H10 118.4 . . ?
C8 C11 C10 85.6(19) . . ?
C8 C11 H11A 114.4 . . ?
C8 C11 H11B 114.4 . . ?
C10 C11 H11A 114.4 . . ?
C10 C11 H11B 114.4 . . ?
H11A C11 H11B 111.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C1 C14 H14 123.6 . . ?
C15 C14 C1 113(3) . . ?
C15 C14 H14 123.6 . . ?
C14 C15 H15 116.8 . . ?
C16 C15 C14 126(3) . . ?
C16 C15 H15 116.8 . . ?
C15 C16 H16 121.7 . . ?
C15 C16 C17 117(3) . . ?
C17 C16 H16 121.7 . . ?
C16 C17 N1 116(3) . . ?
C18 C17 N1 116(2) . . ?
C18 C17 C16 128(3) . . ?
C17 C18 C19 119(3) . . ?
C17 C18 C23 124(2) . . ?
C23 C18 C19 116(3) . . ?
C18 C19 Pd1 109(2) . . ?
C20 C19 Pd1 130.7(18) . . ?
C20 C19 C18 120(2) . . ?
C19 C20 H20 121.7 . . ?
C21 C20 C19 117(3) . . ?
C21 C20 H20 121.7 . . ?
C20 C21 H21 118.2 . . ?
C22 C21 C20 124(4) . . ?
C22 C21 H21 118.2 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 121(3) . . ?
C23 C22 H22 119.6 . . ?
C18 C23 H23 119.2 . . ?
C22 C23 C18 122(3) . . ?
C22 C23 H23 119.2 . . ?
C25 C24 Pd1 167.7(12) . . ?
C25 C24 Pd1A 179.6(12) . . ?
C24 C25 C26 175.3(14) . . ?
C27 C26 C25 120.9(11) . . ?
C57 C26 C25 119.7(11) . . ?
C57 C26 C27 119.3(11) . . ?
C26 C27 C28 120.6(11) . . ?
C26 C27 C60 120.1(11) . . ?
C60 C27 C28 119.3(11) . . ?
C28 C28 C27 179.3(13) 4_665 . ?
C26 C57 H57 120.0 . . ?
C26 C57 C58 120.0(12) . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 120.0 . . ?
C59 C58 C57 120.0(12) . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 120.1(12) . . ?
C60 C59 H59 120.0 . . ?
C27 C60 H60 119.7 . . ?
C59 C60 C27 120.5(12) . . ?
C59 C60 H60 119.7 . . ?
Cl1 C65A Cl3 109.2(16) . . ?
Cl1 C65A H65A 108.3 . . ?
Cl2 C65A Cl1 111.6(17) . . ?
Cl2 C65A Cl3 111.2(16) . . ?
Cl2 C65A H65A 108.3 . . ?
Cl3 C65A H65A 108.3 . . ?
C24 Pd1A N2A 108.0(7) . . ?
C24 Pd1A C19A 91.2(7) . . ?
N1A Pd1A C24 172.8(8) . . ?
N1A Pd1A N2A 79.1(9) . . ?
N1A Pd1A C19A 81.7(9) . . ?
C19A Pd1A N2A 160.7(8) . . ?
C1A N1A Pd1A 123.2(17) . . ?
C1A N1A C17A 123.4(19) . . ?
C17A N1A Pd1A 113.4(15) . . ?
C2A N2A Pd1A 110.4(17) . . ?
C3A N2A Pd1A 128.9(15) . . ?
C3A N2A C2A 121(2) . . ?
N1A C1A C2A 111.7(17) . . ?
N1A C1A C14A 123(3) . . ?
C14A C1A C2A 125(2) . . ?
N2A C2A C1A 116(2) . . ?
C6A C2A N2A 120(2) . . ?
C6A C2A C1A 124(2) . . ?
N2A C3A H3A 119.3 . . ?
N2A C3A C4A 121(2) . . ?
C4A C3A H3A 119.3 . . ?
C3A C4A C10A 124.5(19) . . ?
C5A C4A C3A 115(2) . . ?
C5A C4A C10A 120(2) . . ?
C4A C5A C7A 116(2) . . ?
C6A C5A C4A 123.3(19) . . ?
C6A C5A C7A 120.6(19) . . ?
C2A C6A C5A 119(2) . . ?
C2A C6A H6A 120.7 . . ?
C5A C6A H6A 120.7 . . ?
C5A C7A H7AA 110.0 . . ?
C5A C7A H7AB 110.0 . . ?
C5A C7A C8A 108.5(19) . . ?
H7AA C7A H7AB 108.4 . . ?
C8A C7A H7AA 110.0 . . ?
C8A C7A H7AB 110.0 . . ?
C7A C8A H8A 113.4 . . ?
C7A C8A C11A 108(2) . . ?
C9A C8A C7A 118(2) . . ?
C9A C8A H8A 113.4 . . ?
C9A C8A C11A 88.1(17) . . ?
C11A C8A H8A 113.4 . . ?
C8A C9A C10A 86.7(17) . . ?
C8A C9A C12A 112(2) . . ?
C8A C9A C13A 122(2) . . ?
C10A C9A C12A 112(2) . . ?
C10A C9A C13A 119(2) . . ?
C12A C9A C13A 105(2) . . ?
C4A C10A C9A 108.2(19) . . ?
C4A C10A H10A 118.0 . . ?
C4A C10A C11A 102(2) . . ?
C9A C10A H10A 118.0 . . ?
C9A C10A C11A 87.2(17) . . ?
C11A C10A H10A 118.0 . . ?
C8A C11A C10A 84.8(16) . . ?
C8A C11A H11C 114.5 . . ?
C8A C11A H11D 114.5 . . ?
C10A C11A H11C 114.5 . . ?
C10A C11A H11D 114.5 . . ?
H11C C11A H11D 111.6 . . ?
C9A C12A H12D 109.5 . . ?
C9A C12A H12E 109.5 . . ?
C9A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C9A C13A H13D 109.5 . . ?
C9A C13A H13E 109.5 . . ?
C9A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C1A C14A H14A 123.3 . . ?
C15A C14A C1A 113(2) . . ?
C15A C14A H14A 123.3 . . ?
C14A C15A H15A 116.7 . . ?
C16A C15A C14A 127(2) . . ?
C16A C15A H15A 116.7 . . ?
C15A C16A H16A 122.4 . . ?
C15A C16A C17A 115(2) . . ?
C17A C16A H16A 122.4 . . ?
C16A C17A N1A 118(2) . . ?
C18A C17A N1A 116.6(17) . . ?
C18A C17A C16A 125(3) . . ?
C17A C18A C19A 117(2) . . ?
C17A C18A C23A 127(2) . . ?
C23A C18A C19A 117(2) . . ?
C18A C19A Pd1A 111.4(18) . . ?
C20A C19A Pd1A 130.3(15) . . ?
C20A C19A C18A 118(2) . . ?
C19A C20A H20A 120.6 . . ?
C21A C20A C19A 119(2) . . ?
C21A C20A H20A 120.6 . . ?
C20A C21A H21A 118.7 . . ?
C22A C21A C20A 123(3) . . ?
C22A C21A H21A 118.7 . . ?
C21A C22A H22A 119.8 . . ?
C23A C22A C21A 120(3) . . ?
C23A C22A H22A 119.8 . . ?
C18A C23A H23A 118.8 . . ?
C22A C23A C18A 122(2) . . ?
C22A C23A H23A 118.8 . . ?
H68A C68 H68B 108.2 . . ?
O1 C68 H68A 109.6 . . ?
O1 C68 H68B 109.6 . . ?
O1 C68 C69 110(4) . . ?
C69 C68 H68A 109.6 . . ?
C69 C68 H68B 109.6 . . ?
C67 O1 C68 127(5) . . ?
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 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O1 C67 C66 110(4) . . ?
O1 C67 H67A 109.6 . . ?
O1 C67 H67B 109.7 . . ?
C66 C67 H67A 109.6 . . ?
C66 C67 H67B 109.7 . . ?
H67A C67 H67B 108.2 . . ?
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 Pd1 3.131(16) 4_665 ?
Pd1 N1 2.02(2) . ?
Pd1 N2 2.10(2) . ?
Pd1 C19 2.03(3) . ?
Pd1 C24 1.976(13) . ?
N1 C1 1.24(3) . ?
N1 C17 1.44(4) . ?
N2 C2 1.46(3) . ?
N2 C3 1.26(3) . ?
C1 C2 1.49(4) . ?
C1 C14 1.41(2) . ?
C2 C6 1.34(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.43(3) . ?
C4 C5 1.42(3) . ?
C4 C10 1.50(2) . ?
C5 C6 1.37(4) . ?
C5 C7 1.50(2) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.51(2) . ?
C8 H8 1.0000 . ?
C8 C9 1.51(2) . ?
C8 C11 1.54(2) . ?
C9 C10 1.52(2) . ?
C9 C12 1.53(2) . ?
C9 C13 1.56(2) . ?
C10 H10 1.0000 . ?
C10 C11 1.54(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.39(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.38(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.41(2) . ?
C17 C18 1.36(4) . ?
C18 C19 1.46(3) . ?
C18 C23 1.41(4) . ?
C19 C20 1.43(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.37(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.36(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.33(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.178(18) . ?
C24 Pd1A 2.024(12) . ?
C25 C26 1.442(17) . ?
C26 C27 1.403(17) . ?
C26 C57 1.372(17) . ?
C27 C28 1.486(17) . ?
C27 C60 1.403(18) . ?
C28 C28 1.15(2) 4_665 ?
C57 H57 0.9500 . ?
C57 C58 1.417(19) . ?
C58 H58 0.9500 . ?
C58 C59 1.39(2) . ?
C59 H59 0.9500 . ?
C59 C60 1.359(19) . ?
C60 H60 0.9500 . ?
Cl1 C65A 1.75(2) . ?
Cl2 C65A 1.74(2) . ?
Cl3 C65A 1.75(2) . ?
C65A H65A 1.0000 . ?
Pd1A N1A 2.009(17) . ?
Pd1A N2A 2.07(2) . ?
Pd1A C19A 2.05(2) . ?
N1A C1A 1.25(3) . ?
N1A C17A 1.43(3) . ?
N2A C2A 1.46(3) . ?
N2A C3A 1.27(3) . ?
C1A C2A 1.50(4) . ?
C1A C14A 1.41(2) . ?
C2A C6A 1.34(3) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.44(3) . ?
C4A C5A 1.41(3) . ?
C4A C10A 1.50(2) . ?
C5A C6A 1.35(3) . ?
C5A C7A 1.50(2) . ?
C6A H6A 0.9500 . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.50(2) . ?
C8A H8A 1.0000 . ?
C8A C9A 1.50(2) . ?
C8A C11A 1.53(2) . ?
C9A C10A 1.52(2) . ?
C9A C12A 1.53(2) . ?
C9A C13A 1.57(2) . ?
C10A H10A 1.0000 . ?
C10A C11A 1.54(2) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A H14A 0.9500 . ?
C14A C15A 1.39(2) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.39(2) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.394(19) . ?
C17A C18A 1.36(3) . ?
C18A C19A 1.45(3) . ?
C18A C23A 1.42(3) . ?
C19A C20A 1.43(3) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.37(3) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.35(3) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.33(4) . ?
C23A H23A 0.9500 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 O1 1.42(3) . ?
C68 C69 1.54(3) . ?
O1 C67 1.42(3) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C66 C67 1.50(3) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 N1 C1 C2 -10(5) . . . . ?
Pd1 N1 C1 C14 177(3) . . . . ?
Pd1 N1 C17 C16 -176(3) . . . . ?
Pd1 N1 C17 C18 8(4) . . . . ?
Pd1 N2 C2 C1 -6(4) . . . . ?
Pd1 N2 C2 C6 176(3) . . . . ?
Pd1 N2 C3 C4 -176(3) . . . . ?
Pd1 C19 C20 C21 -177(3) . . . . ?
N1 C1 C2 N2 10(5) . . . . ?
N1 C1 C2 C6 -172(4) . . . . ?
N1 C1 C14 C15 -6(5) . . . . ?
N1 C17 C18 C19 -7(5) . . . . ?
N1 C17 C18 C23 178(3) . . . . ?
N2 C2 C6 C5 -6(6) . . . . ?
N2 C3 C4 C5 7(6) . . . . ?
N2 C3 C4 C10 -173(4) . . . . ?
C1 N1 C17 C16 -6(5) . . . . ?
C1 N1 C17 C18 178(4) . . . . ?
C1 C2 C6 C5 177(4) . . . . ?
C1 C14 C15 C16 2(5) . . . . ?
C2 N2 C3 C4 -4(6) . . . . ?
C2 C1 C14 C15 -178(3) . . . . ?
C3 N2 C2 C1 -179(4) . . . . ?
C3 N2 C2 C6 3(5) . . . . ?
C3 C4 C5 C6 -9(6) . . . . ?
C3 C4 C5 C7 -175(4) . . . . ?
C3 C4 C10 C9 -135(4) . . . . ?
C3 C4 C10 C11 135(4) . . . . ?
C4 C5 C6 C2 9(6) . . . . ?
C4 C5 C7 C8 -10(5) . . . . ?
C4 C10 C11 C8 79(3) . . . . ?
C5 C4 C10 C9 45(4) . . . . ?
C5 C4 C10 C11 -45(4) . . . . ?
C5 C7 C8 C9 -38(4) . . . . ?
C5 C7 C8 C11 58(4) . . . . ?
C6 C5 C7 C8 -176(4) . . . . ?
C7 C5 C6 C2 174(4) . . . . ?
C7 C8 C9 C10 80(3) . . . . ?
C7 C8 C9 C12 -169(3) . . . . ?
C7 C8 C9 C13 -44(4) . . . . ?
C7 C8 C11 C10 -91(3) . . . . ?
C8 C9 C10 C4 -76(2) . . . . ?
C8 C9 C10 C11 27(2) . . . . ?
C9 C8 C11 C10 27(2) . . . . ?
C9 C10 C11 C8 -27(2) . . . . ?
C10 C4 C5 C6 171(4) . . . . ?
C10 C4 C5 C7 5(5) . . . . ?
C11 C8 C9 C10 -27(2) . . . . ?
C11 C8 C9 C12 84(3) . . . . ?
C11 C8 C9 C13 -151(3) . . . . ?
C12 C9 C10 C4 173(3) . . . . ?
C12 C9 C10 C11 -84(3) . . . . ?
C13 C9 C10 C4 48(4) . . . . ?
C13 C9 C10 C11 151(3) . . . . ?
C14 C1 C2 N2 -178(3) . . . . ?
C14 C1 C2 C6 0(6) . . . . ?
C14 C15 C16 C17 -1(6) . . . . ?
C15 C16 C17 N1 2(5) . . . . ?
C15 C16 C17 C18 178(4) . . . . ?
C16 C17 C18 C19 178(4) . . . . ?
C16 C17 C18 C23 3(6) . . . . ?
C17 N1 C1 C2 -180(3) . . . . ?
C17 N1 C1 C14 8(6) . . . . ?
C17 C18 C19 Pd1 2(4) . . . . ?
C17 C18 C19 C20 -171(3) . . . . ?
C17 C18 C23 C22 179(4) . . . . ?
C18 C19 C20 C21 -6(5) . . . . ?
C19 C18 C23 C22 4(6) . . . . ?
C19 C20 C21 C22 -2(5) . . . . ?
C20 C21 C22 C23 11(6) . . . . ?
C21 C22 C23 C18 -11(6) . . . . ?
C23 C18 C19 Pd1 177(3) . . . . ?
C23 C18 C19 C20 5(5) . . . . ?
C25 C26 C27 C28 0.9(19) . . . . ?
C25 C26 C27 C60 -178.5(12) . . . . ?
C25 C26 C57 C58 177.4(12) . . . . ?
C26 C27 C60 C59 2(2) . . . . ?
C26 C57 C58 C59 0(2) . . . . ?
C27 C26 C57 C58 -0.3(19) . . . . ?
C28 C27 C60 C59 -177.6(13) . . . . ?
C57 C26 C27 C28 178.6(12) . . . . ?
C57 C26 C27 C60 -0.8(19) . . . . ?
C57 C58 C59 C60 1(2) . . . . ?
C58 C59 C60 C27 -2(2) . . . . ?
Pd1A N1A C1A C2A 0(3) . . . . ?
Pd1A N1A C1A C14A -179.6(19) . . . . ?
Pd1A N1A C17A C16A 173.8(19) . . . . ?
Pd1A N1A C17A C18A 5(3) . . . . ?
Pd1A N2A C2A C1A -1(3) . . . . ?
Pd1A N2A C2A C6A 171(2) . . . . ?
Pd1A N2A C3A C4A -174(2) . . . . ?
Pd1A C19A C20A C21A 173(2) . . . . ?
N1A C1A C2A N2A 1(3) . . . . ?
N1A C1A C2A C6A -171(3) . . . . ?
N1A C1A C14A C15A 4(4) . . . . ?
N1A C17A C18A C19A -7(3) . . . . ?
N1A C17A C18A C23A 177(2) . . . . ?
N2A C2A C6A C5A 9(4) . . . . ?
N2A C3A C4A C5A -4(4) . . . . ?
N2A C3A C4A C10A 175(3) . . . . ?
C1A N1A C17A C16A -4(4) . . . . ?
C1A N1A C17A C18A -173(2) . . . . ?
C1A C2A C6A C5A -180(2) . . . . ?
C1A C14A C15A C16A 0(4) . . . . ?
C2A N2A C3A C4A 9(4) . . . . ?
C2A C1A C14A C15A -176(2) . . . . ?
C3A N2A C2A C1A 176(2) . . . . ?
C3A N2A C2A C6A -12(4) . . . . ?
C3A C4A C5A C6A 2(4) . . . . ?
C3A C4A C5A C7A 178(2) . . . . ?
C3A C4A C10A C9A -132(3) . . . . ?
C3A C4A C10A C11A 136(3) . . . . ?
C4A C5A C6A C2A -4(4) . . . . ?
C4A C5A C7A C8A -1(3) . . . . ?
C4A C10A C11A C8A 81(2) . . . . ?
C5A C4A C10A C9A 46(3) . . . . ?
C5A C4A C10A C11A -45(3) . . . . ?
C5A C7A C8A C9A -46(3) . . . . ?
C5A C7A C8A C11A 52(3) . . . . ?
C6A C5A C7A C8A 175(2) . . . . ?
C7A C5A C6A C2A 179(2) . . . . ?
C7A C8A C9A C10A 82(2) . . . . ?
C7A C8A C9A C12A -165(2) . . . . ?
C7A C8A C9A C13A -41(3) . . . . ?
C7A C8A C11A C10A -92(2) . . . . ?
C8A C9A C10A C4A -75(2) . . . . ?
C8A C9A C10A C11A 27.1(18) . . . . ?
C9A C8A C11A C10A 26.9(18) . . . . ?
C9A C10A C11A C8A -26.7(18) . . . . ?
C10A C4A C5A C6A -177(3) . . . . ?
C10A C4A C5A C7A -1(4) . . . . ?
C11A C8A C9A C10A -27.3(18) . . . . ?
C11A C8A C9A C12A 85(2) . . . . ?
C11A C8A C9A C13A -150(2) . . . . ?
C12A C9A C10A C4A 173(2) . . . . ?
C12A C9A C10A C11A -85(2) . . . . ?
C13A C9A C10A C4A 50(3) . . . . ?
C13A C9A C10A C11A 152(3) . . . . ?
C14A C1A C2A N2A -180(2) . . . . ?
C14A C1A C2A C6A 9(4) . . . . ?
C14A C15A C16A C17A -5(4) . . . . ?
C15A C16A C17A N1A 7(3) . . . . ?
C15A C16A C17A C18A 175(2) . . . . ?
C16A C17A C18A C19A -176(2) . . . . ?
C16A C17A C18A C23A 9(4) . . . . ?
C17A N1A C1A C2A 178(2) . . . . ?
C17A N1A C1A C14A -2(4) . . . . ?
C17A C18A C19A Pd1A 6(3) . . . . ?
C17A C18A C19A C20A -174(2) . . . . ?
C17A C18A C23A C22A -179(3) . . . . ?
C18A C19A C20A C21A -6(3) . . . . ?
C19A C18A C23A C22A 6(4) . . . . ?
C19A C20A C21A C22A 4(4) . . . . ?
C20A C21A C22A C23A 3(4) . . . . ?
C21A C22A C23A C18A -8(4) . . . . ?
C23A C18A C19A Pd1A -177.6(17) . . . . ?
C23A C18A C19A C20A 2(3) . . . . ?
C68 O1 C67 C66 81(8) . . . . ?
C69 C68 O1 C67 168(5) . . . . ?
