#------------------------------------------------------------------------------
#$Date: 2021-03-05 03:19:59 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262488 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/78/7127831.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_7127831
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, 1.33(C H Cl3), 0.67(C4 H10 O)'
_chemical_formula_sum            'C68.02 H58.06 Cl3.98 N4 O0.67 Pd2'
_chemical_formula_weight         1296.14
_space_group_crystal_system      trigonal
_space_group_IT_number           144
_space_group_name_Hall           'P 31'
_space_group_name_H-M_alt        'P 31'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-01-18
_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                   20.5118(14)
_cell_length_b                   20.5118(14)
_cell_length_c                   13.0966(10)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    100
_cell_measurement_theta_max      23.24
_cell_measurement_theta_min      2.29
_cell_volume                     4772.0(6)
_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
_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 0.999
_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  0.0782
_diffrn_reflns_av_unetI/netI     0.0776
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            32825
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        23.265
_diffrn_reflns_theta_max         23.265
_diffrn_reflns_theta_min         2.522
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.4274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1829 before and 0.1080 after correction. The Ratio of minimum to maximum transmission is 0.5738. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_description       block
_exptl_crystal_F_000             1978
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details
;
 Flack x determined using 3196 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.09(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     974
_refine_ls_number_reflns         8818
_refine_ls_number_restraints     2402
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0874P)²+5.7954P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1554
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_full    0.935
_reflns_Friedel_fraction_max     0.935
_reflns_number_gt                7714
_reflns_number_total             8818
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc08188d3.cif
_cod_data_source_block           cxy0627_0m
_cod_depositor_comments
'Adding full bibliography for 7127830--7127831.cif.'
_cod_original_cell_volume        4772.0(7)
_cod_database_code               7127831
_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.
;
_shelx_estimated_absorpt_t_max   0.899
_shelx_estimated_absorpt_t_min   0.752
_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
 C53-C52 = C52-C51 = C51-C37 = C37-N4 = C54-N4 = C54-C53 = C2-N8 = C2-C16 =
 C17-C16 = C18-C17 = C19-C18 = C19-N8
 1.39 with sigma of 0.02
 C74-C73 = C72-C71 = C76-C75 = C78-C77
 1.54 with sigma of 0.02
 H74C-H73A
 2.82 with sigma of 0.02
 H75A-H76A
 2.32 with sigma of 0.02
 Pd1-Pd2 \\sim Pd1-Pd2A
 with sigma of 0.02
 Pd2-C35 \\sim Pd2A-C35
 with sigma of 0.02
 Pd2-N2 \\sim Pd2A-N1
 with sigma of 0.02
 Pd2-N4 \\sim Pd2A-N3
 with sigma of 0.02
 Pd2-C56 \\sim Pd2A-C56A
 with sigma of 0.02
 N2-C40 \\sim N1-C40A
 with sigma of 0.02
 N2-C38 \\sim N1-C38A
 with sigma of 0.02
 C48-C47 \\sim C48A-C47A
 with sigma of 0.02
 C48-C45 \\sim C48A-C45A
 with sigma of 0.02
 N4-C37 \\sim N3-C37A
 with sigma of 0.02
 N4-C54 \\sim N3-C54A
 with sigma of 0.02
 C40-C41 \\sim C40A-C41A
 with sigma of 0.02
 C42-C41 \\sim C42A-C41A
 with sigma of 0.02
 C42-C43 \\sim C42A-C43A
 with sigma of 0.02
 C42-C44 \\sim C42A-C44A
 with sigma of 0.02
 C37-C38 \\sim C37A-C38A
 with sigma of 0.02
 C37-C51 \\sim C37A-C51A
 with sigma of 0.02
 C38-C43 \\sim C38A-C43A
 with sigma of 0.02
 C57-C56 \\sim C57A-C56A
 with sigma of 0.02
 C57-C58 \\sim C57A-C58A
 with sigma of 0.02
 C56-C55 \\sim C56A-C55A
 with sigma of 0.02
 C41-C47 \\sim C41A-C47A
 with sigma of 0.02
 C60-C59 \\sim C60A-C59A
 with sigma of 0.02
 C60-C55 \\sim C60A-C55A
 with sigma of 0.02
 C47-C46 \\sim C47A-C46A
 with sigma of 0.02
 C51-C52 \\sim C51A-C52A
 with sigma of 0.02
 C59-C58 \\sim C59A-C58A
 with sigma of 0.02
 C55-C54 \\sim C55A-C54A
 with sigma of 0.02
 C45-C46 \\sim C45A-C46A
 with sigma of 0.02
 C45-C44 \\sim C45A-C44A
 with sigma of 0.02
 C54-C53 \\sim C54A-C53A
 with sigma of 0.02
 C49-C46 \\sim C49A-C46A
 with sigma of 0.02
 C46-C50 \\sim C46A-C50A
 with sigma of 0.02
 C52-C53 \\sim C52A-C53A
 with sigma of 0.02
 Pd1-N2 \\sim Pd1-N1
 with sigma of 0.04
 Pd1-N4 \\sim Pd1-N3
 with sigma of 0.04
 Pd1-C56 \\sim Pd1-C56A
 with sigma of 0.04
 Pd2-C40 \\sim Pd2A-C40A
 with sigma of 0.04
 Pd2-C37 \\sim Pd2A-C37A
 with sigma of 0.04
 Pd2-C38 \\sim Pd2A-C38A
 with sigma of 0.04
 Pd2-C57 \\sim Pd2A-C57A
 with sigma of 0.04
 Pd2-C55 \\sim Pd2A-C55A
 with sigma of 0.04
 Pd2-C54 \\sim Pd2A-C54A
 with sigma of 0.04
 C35-N2 \\sim C35-N1
 with sigma of 0.04
 C35-N4 \\sim C35-N3
 with sigma of 0.04
 C35-C56 \\sim C35-C56A
 with sigma of 0.04
 N2-N4 \\sim N1-N3
 with sigma of 0.04
 N2-C37 \\sim N1-C37A
 with sigma of 0.04
 N2-C56 \\sim N1-C56A
 with sigma of 0.04
 N2-C41 \\sim N1-C41A
 with sigma of 0.04
 N2-C43 \\sim N1-C43A
 with sigma of 0.04
 C48-C41 \\sim C48A-C41A
 with sigma of 0.04
 C48-C46 \\sim C48A-C46A
 with sigma of 0.04
 C48-C44 \\sim C48A-C44A
 with sigma of 0.04
 N4-C38 \\sim N3-C38A
 with sigma of 0.04
 N4-C56 \\sim N3-C56A
 with sigma of 0.04
 N4-C51 \\sim N3-C51A
 with sigma of 0.04
 N4-C55 \\sim N3-C55A
 with sigma of 0.04
 N4-C53 \\sim N3-C53A
 with sigma of 0.04
 C40-C42 \\sim C40A-C42A
 with sigma of 0.04
 C40-C38 \\sim C40A-C38A
 with sigma of 0.04
 C40-C47 \\sim C40A-C47A
 with sigma of 0.04
 C42-C38 \\sim C42A-C38A
 with sigma of 0.04
 C42-C47 \\sim C42A-C47A
 with sigma of 0.04
 C42-C45 \\sim C42A-C45A
 with sigma of 0.04
 C37-C54 \\sim C37A-C54A
 with sigma of 0.04
 C37-C52 \\sim C37A-C52A
 with sigma of 0.04
 C37-C43 \\sim C37A-C43A
 with sigma of 0.04
 C38-C51 \\sim C38A-C51A
 with sigma of 0.04
 C57-C59 \\sim C57A-C59A
 with sigma of 0.04
 C57-C55 \\sim C57A-C55A
 with sigma of 0.04
 C56-C60 \\sim C56A-C60A
 with sigma of 0.04
 C56-C54 \\sim C56A-C54A
 with sigma of 0.04
 C56-C58 \\sim C56A-C58A
 with sigma of 0.04
 C41-C46 \\sim C41A-C46A
 with sigma of 0.04
 C41-C43 \\sim C41A-C43A
 with sigma of 0.04
 C41-C44 \\sim C41A-C44A
 with sigma of 0.04
 C60-C54 \\sim C60A-C54A
 with sigma of 0.04
 C60-C58 \\sim C60A-C58A
 with sigma of 0.04
 C47-C45 \\sim C47A-C45A
 with sigma of 0.04
 C47-C49 \\sim C47A-C49A
 with sigma of 0.04
 C47-C50 \\sim C47A-C50A
 with sigma of 0.04
 C51-C53 \\sim C51A-C53A
 with sigma of 0.04
 C59-C55 \\sim C59A-C55A
 with sigma of 0.04
 C55-C53 \\sim C55A-C53A
 with sigma of 0.04
 C45-C49 \\sim C45A-C49A
 with sigma of 0.04
 C45-C50 \\sim C45A-C50A
 with sigma of 0.04
 C54-C52 \\sim C54A-C52A
 with sigma of 0.04
 C49-C50 \\sim C49A-C50A
 with sigma of 0.04
 C46-C44 \\sim C46A-C44A
 with sigma of 0.04
 C43-C44 \\sim C43A-C44A
 with sigma of 0.04
 Pd1-C26 \\sim Pd1A-C26
 with sigma of 0.02
 Pd1-N6 \\sim Pd1A-N5
 with sigma of 0.02
 Pd1-N8 \\sim Pd1A-N7
 with sigma of 0.02
 Pd1-C21 \\sim Pd1A-C21A
 with sigma of 0.02
 Pd1-Pd2A \\sim Pd1A-Pd2A
 with sigma of 0.02
 C18-C19 \\sim C18A-C19A
 with sigma of 0.02
 C18-C17 \\sim C18A-C17A
 with sigma of 0.02
 N6-C5 \\sim N5-C5A
 with sigma of 0.02
 N6-C3 \\sim N5-C3A
 with sigma of 0.02
 C7-C6 \\sim C7A-C6A
 with sigma of 0.02
 C7-C8 \\sim C7A-C8A
 with sigma of 0.02
 C7-C9 \\sim C7A-C9A
 with sigma of 0.02
 N8-C2 \\sim N7-C2A
 with sigma of 0.02
 N8-C19 \\sim N7-C19A
 with sigma of 0.02
 C5-C6 \\sim C5A-C6A
 with sigma of 0.02
 C6-C12 \\sim C6A-C12A
 with sigma of 0.02
 C3-C2 \\sim C3A-C2A
 with sigma of 0.02
 C3-C8 \\sim C3A-C8A
 with sigma of 0.02
 C12-C11 \\sim C12A-C11A
 with sigma of 0.02
 C12-C13 \\sim C12A-C13
 with sigma of 0.02
 C25-C20 \\sim C25A-C20A
 with sigma of 0.02
 C25-C24 \\sim C25A-C24A
 with sigma of 0.02
 C2-C16 \\sim C2A-C16A
 with sigma of 0.02
 C16-C17 \\sim C16A-C17A
 with sigma of 0.02
 C21-C22 \\sim C21A-C22A
 with sigma of 0.02
 C21-C20 \\sim C21A-C20A
 with sigma of 0.02
 C22-C23 \\sim C22A-C23A
 with sigma of 0.02
 C10-C11 \\sim C10A-C11A
 with sigma of 0.02
 C10-C9 \\sim C10A-C9A
 with sigma of 0.02
 C10-C13 \\sim C10A-C13
 with sigma of 0.02
 C11-C14 \\sim C11A-C14A
 with sigma of 0.02
 C11-C15 \\sim C11A-C15A
 with sigma of 0.02
 C20-C19 \\sim C20A-C19A
 with sigma of 0.02
 C24-C23 \\sim C24A-C23A
 with sigma of 0.02
 Pd1-C5 \\sim Pd1A-C5A
 with sigma of 0.04
 Pd1-C3 \\sim Pd1A-C3A
 with sigma of 0.04
 Pd1-C2 \\sim Pd1A-C2A
 with sigma of 0.04
 Pd1-C22 \\sim Pd1A-C22A
 with sigma of 0.04
 Pd1-C20 \\sim Pd1A-C20A
 with sigma of 0.04
 Pd1-C19 \\sim Pd1A-C19A
 with sigma of 0.04
 C18-N8 \\sim C18A-N7
 with sigma of 0.04
 C18-C16 \\sim C18A-C16A
 with sigma of 0.04
 C18-C20 \\sim C18A-C20A
 with sigma of 0.04
 C26-N6 \\sim C26-N5
 with sigma of 0.04
 C26-N8 \\sim C26-N7
 with sigma of 0.04
 C26-C21 \\sim C26-C21A
 with sigma of 0.04
 N6-N8 \\sim N5-N7
 with sigma of 0.04
 N6-C6 \\sim N5-C6A
 with sigma of 0.04
 N6-C2 \\sim N5-C2A
 with sigma of 0.04
 N6-C21 \\sim N5-C21A
 with sigma of 0.04
 N6-C8 \\sim N5-C8A
 with sigma of 0.04
 N6-Pd2A \\sim N5-Pd2A
 with sigma of 0.04
 C7-C5 \\sim C7A-C5A
 with sigma of 0.04
 C7-C3 \\sim C7A-C3A
 with sigma of 0.04
 C7-C12 \\sim C7A-C12A
 with sigma of 0.04
 C7-C10 \\sim C7A-C10A
 with sigma of 0.04
 N8-C3 \\sim N7-C3A
 with sigma of 0.04
 N8-C16 \\sim N7-C16A
 with sigma of 0.04
 N8-C21 \\sim N7-C21A
 with sigma of 0.04
 N8-C20 \\sim N7-C20A
 with sigma of 0.04
 N8-Pd2A \\sim N7-Pd2A
 with sigma of 0.04
 C5-C3 \\sim C5A-C3A
 with sigma of 0.04
 C5-C12 \\sim C5A-C12A
 with sigma of 0.04
 C6-C8 \\sim C6A-C8A
 with sigma of 0.04
 C6-C11 \\sim C6A-C11A
 with sigma of 0.04
 C6-C9 \\sim C6A-C9A
 with sigma of 0.04
 C6-C13 \\sim C6A-C13
 with sigma of 0.04
 C3-C16 \\sim C3A-C16A
 with sigma of 0.04
 C12-C10 \\sim C12A-C10A
 with sigma of 0.04
 C12-C14 \\sim C12A-C14A
 with sigma of 0.04
 C12-C15 \\sim C12A-C15A
 with sigma of 0.04
 C25-C21 \\sim C25A-C21A
 with sigma of 0.04
 C25-C19 \\sim C25A-C19A
 with sigma of 0.04
 C25-C23 \\sim C25A-C23A
 with sigma of 0.04
 C2-C8 \\sim C2A-C8A
 with sigma of 0.04
 C2-C19 \\sim C2A-C19A
 with sigma of 0.04
 C2-C17 \\sim C2A-C17A
 with sigma of 0.04
 C21-C19 \\sim C21A-C19A
 with sigma of 0.04
 C21-C23 \\sim C21A-C23A
 with sigma of 0.04
 C21-Pd2A \\sim C21A-Pd2A
 with sigma of 0.04
 C22-C20 \\sim C22A-C20A
 with sigma of 0.04
 C22-C24 \\sim C22A-C24A
 with sigma of 0.04
 C8-C9 \\sim C8A-C9A
 with sigma of 0.04
 C10-C14 \\sim C10A-C14A
 with sigma of 0.04
 C10-C15 \\sim C10A-C15A
 with sigma of 0.04
 C11-C9 \\sim C11A-C9A
 with sigma of 0.04
 C11-C13 \\sim C11A-C13
 with sigma of 0.04
 C20-C24 \\sim C20A-C24A
 with sigma of 0.04
 C19-C17 \\sim C19A-C17A
 with sigma of 0.04
 C9-C13 \\sim C9A-C13
 with sigma of 0.04
 C14-C15 \\sim C14A-C15A
 with sigma of 0.04
 C13A-C12A \\sim C13-C12 \\sim C13A-C10A \\sim C13-C10
 with sigma of 0.02
 O1-C72 \\sim O1-C73 \\sim O2-C76 \\sim O2-C77
 with sigma of 0.02
 C71-O1 \\sim C75-O2 \\sim O1-C74 \\sim O2-C78
 with sigma of 0.02
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(C5A) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(C40A) \\sim Ueq, Uanis(N1)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C71) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C57) = Uanis(C57A)
Uanis(C58) = Uanis(C58A)
Uanis(C59) = Uanis(C59A)
Uanis(C60) = Uanis(C60A)
Uanis(C55) = Uanis(C55A)
Uanis(C56) = Uanis(C56A)
Uanis(C54) = Uanis(C54A)
Uanis(C53) = Uanis(C53A)
Uanis(C52) = Uanis(C52A)
Uanis(C51) = Uanis(C51A)
Uanis(C37) = Uanis(C37A)
Uanis(N4) = Uanis(N3)
Uanis(N2) = Uanis(N1)
Uanis(C38) = Uanis(C38A)
Uanis(C43) = Uanis(C43A)
Uanis(C42) = Uanis(C42A)
Uanis(C41) = Uanis(C41A)
Uanis(C40) = Uanis(C40A)
Uanis(C47) = Uanis(C47A)
Uanis(C44) = Uanis(C44A)
Uanis(C45) = Uanis(C45A)
Uanis(C46) = Uanis(C46A)
Uanis(C49) = Uanis(C49A)
Uanis(C50) = Uanis(C50A)
Uanis(C48A) = Uanis(C48)
Uanis(C22) = Uanis(C22A)
Uanis(C23) = Uanis(C23A)
Uanis(C24) = Uanis(C24A)
Uanis(C25) = Uanis(C25A)
Uanis(C20) = Uanis(C20A)
Uanis(C21) = Uanis(C21A)
Uanis(C19) = Uanis(C19A)
Uanis(C18) = Uanis(C18A)
Uanis(C17) = Uanis(C17A)
Uanis(C16) = Uanis(C16A)
Uanis(C2) = Uanis(C2A)
Uanis(N8) = Uanis(N7)
Uanis(N6) = Uanis(N5)
Uanis(C5A) = Uanis(C5)
Uanis(C3) = Uanis(C3A)
Uanis(C8) = Uanis(C8A)
Uanis(C7) = Uanis(C7A)
Uanis(C6) = Uanis(C6A)
Uanis(C12A) = Uanis(C12)
Uanis(C9A) = Uanis(C9)
Uanis(C10A) = Uanis(C10)
Uanis(C15A) = Uanis(C15)
Uanis(C11A) = Uanis(C11)
Uanis(C14A) = Uanis(C14)
Uanis(C13) = Uanis(C13A)
4. Others
 Sof(C57A)=Sof(H57A)=Sof(C56A)=Sof(C55A)=Sof(C58A)=Sof(H58A)=Sof(C59A)=
 Sof(H59A)=Sof(C60A)=Sof(H60A)=Sof(C54A)=Sof(C53A)=Sof(H53A)=Sof(C52A)=
 Sof(H52A)=Sof(C51A)=Sof(H51A)=Sof(C37A)=Sof(N3)=Sof(C38A)=Sof(C43A)=Sof(H43A)=
 Sof(C42A)=Sof(C41A)=Sof(C40A)=Sof(H40A)=Sof(N1)=Sof(C44A)=Sof(H44C)=Sof(H44D)=
 Sof(C45A)=Sof(H45A)=Sof(C46A)=Sof(C50A)=Sof(H50D)=Sof(H50E)=Sof(H50F)=
 Sof(C49A)=Sof(H49D)=Sof(H49E)=Sof(H49F)=Sof(C47A)=Sof(H47A)=Sof(C48A)=
 Sof(H48C)=Sof(H48D)=Sof(Pd2A)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=
 Sof(C11A)=Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(C10A)=Sof(H10A)=Sof(C9A)=
 Sof(H9AA)=Sof(H9AB)=Sof(C7A)=Sof(C6A)=Sof(C12A)=Sof(H12A)=Sof(C8A)=Sof(H8A)=
 Sof(C3A)=Sof(N5)=Sof(C5A)=Sof(H5A)=Sof(C2A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=
 Sof(H17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(N7)=Sof(Pd1A)=Sof(C21A)=Sof(C20A)=
 Sof(C25A)=Sof(H25A)=Sof(C24A)=Sof(H24A)=Sof(C23A)=Sof(H23A)=Sof(C22A)=
 Sof(H22A)=Sof(C13A)=Sof(H13C)=Sof(H13D)=Sof(O1)=Sof(O2)=Sof(C71)=Sof(H71A)=
 Sof(H71B)=Sof(H71C)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(C76)=Sof(H76A)=Sof(H76B)=
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(C73)=
 Sof(H73A)=Sof(H73B)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=Sof(C75)=Sof(H75A)=
 Sof(H75B)=Sof(H75C)=1-FVAR(1)
 Sof(Pd1)=Sof(Pd2)=Sof(C18)=Sof(H18)=Sof(N2)=Sof(C48)=Sof(H48A)=Sof(H48B)=
 Sof(N6)=Sof(N4)=Sof(C7)=Sof(N8)=Sof(C5)=Sof(H5)=Sof(C40)=Sof(H40)=Sof(C6)=
 Sof(C42)=Sof(C3)=Sof(C37)=Sof(C38)=Sof(C12)=Sof(H12)=Sof(C57)=Sof(H57)=
 Sof(C25)=Sof(H25)=Sof(C56)=Sof(C2)=Sof(C41)=Sof(C60)=Sof(H60)=Sof(C16)=
 Sof(H16)=Sof(C47)=Sof(H47)=Sof(C21)=Sof(C22)=Sof(H22)=Sof(C51)=Sof(H51)=
 Sof(C8)=Sof(H8)=Sof(C59)=Sof(H59)=Sof(C55)=Sof(C45)=Sof(H45)=Sof(C10)=Sof(H10)=
 Sof(C11)=Sof(C20)=Sof(C54)=Sof(C58)=Sof(H58)=Sof(C24)=Sof(H24)=Sof(C19)=
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C46)=
 Sof(C52)=Sof(H52)=Sof(C43)=Sof(H43)=Sof(C17)=Sof(H17)=Sof(C14)=Sof(H14A)=
 Sof(H14B)=Sof(H14C)=Sof(C23)=Sof(H23)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C15)=Sof(H15A)=
 Sof(H15B)=Sof(H15C)=Sof(C53)=Sof(H53)=Sof(Cl1)=Sof(Cl2)=Sof(Cl3)=Sof(C69)=
 Sof(H69)=Sof(Cl4)=Sof(Cl5)=Sof(C70)=Sof(H70)=Sof(Cl6)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C12(H12), C47(H47), C45(H45), C10(H10), C69(H69), C70(H70), C45A(H45A),
 C47A(H47A), C10A(H10A), C12A(H12A)
5.b Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C9(H9A,H9B), C44(H44A,H44B), C13(H13A,H13B), C44A(H44C,H44D),
 C48A(H48C,H48D), C9A(H9AA,H9AB), C13A(H13C,H13D), C72(H72A,H72B), C76(H76A,
 H76B), C77(H77A,H77B), C73(H73A,H73B)
5.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C61(H61), C68(H68), C62(H62), C5(H5), C40(H40), C67(H67), C63(H63),
 C64(H64), C65(H65), C66(H66), C57(H57), C25(H25), C60(H60), C16(H16), C22(H22),
  C51(H51), C8(H8), C59(H59), C58(H58), C24(H24), C52(H52), C43(H43), C17(H17),
 C23(H23), C53(H53), C57A(H57A), C58A(H58A), C59A(H59A), C60A(H60A), C53A(H53A),
  C52A(H52A), C51A(H51A), C43A(H43A), C40A(H40A), C8A(H8A), C5A(H5A),
 C16A(H16A), C17A(H17A), C18A(H18A), C25A(H25A), C24A(H24A), C23A(H23A),
 C22A(H22A)
5.d Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C), C14(H14A,H14B,H14C), C50(H50A,H50B,H50C), C15(H15A,H15B,
 H15C), C50A(H50D,H50E,H50F), C49A(H49D,H49E,H49F), C15A(H15D,H15E,H15F),
 C14A(H14D,H14E,H14F), C71(H71A,H71B,H71C), C78(H78A,H78B,H78C), C74(H74A,H74B,
 H74C), C75(H75A,H75B,H75C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, 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 0.2573(3) 0.1750(3) 0.8622(3) 0.0376(11) Uani 0.665(3) 1 d D U P A 1
Pd2 Pd 0.4099(3) 0.1589(3) 0.8620(3) 0.0361(10) Uani 0.665(3) 1 d D U P A 1
C18 C 0.2583(11) 0.1927(12) 1.1789(14) 0.056(3) Uani 0.665(3) 1 d D U P A 1
H18 H 0.230471 0.160582 1.233883 0.067 Uiso 0.665(3) 1 calc R . P A 1
C35 C 0.4381(7) 0.1952(7) 0.7212(9) 0.035(2) Uani 1 1 d D U . . .
C26 C 0.2285(6) 0.1372(7) 0.7217(9) 0.033(2) Uani 1 1 d D U . . .
N2 N 0.3183(9) 0.0490(9) 0.8445(12) 0.039(2) Uani 0.665(3) 1 d D U P A 1
C48 C 0.1057(11) -0.1484(12) 0.669(2) 0.065(3) Uani 0.665(3) 1 d D U P A 1
H48A H 0.074306 -0.163927 0.606550 0.078 Uiso 0.665(3) 1 calc R . P A 1
H48B H 0.087317 -0.125635 0.719835 0.078 Uiso 0.665(3) 1 calc R . P A 1
N6 N 0.3477(9) 0.2859(9) 0.8426(13) 0.043(2) Uani 0.665(3) 1 d D U P A 1
C31 C 0.3659(6) 0.1920(7) 0.4627(9) 0.034(2) Uani 1 1 d . U . . .
C34 C 0.4612(6) 0.2270(7) 0.6402(9) 0.030(2) Uani 1 1 d . U . . .
C33 C 0.4885(6) 0.2696(6) 0.5486(9) 0.029(2) Uani 1 1 d . U . . .
C61 C 0.5616(6) 0.3301(6) 0.5439(9) 0.035(3) Uani 1 1 d . U . . .
H61 H 0.593625 0.341562 0.601542 0.042 Uiso 1 1 calc R . . . .
C28 C 0.1782(6) 0.0644(6) 0.5480(9) 0.031(2) Uani 1 1 d . U . . .
N4 N 0.3857(9) 0.1220(10) 1.0071(11) 0.046(2) Uani 0.665(3) 1 d D U P A 1
C30 C 0.3014(6) 0.1422(7) 0.4624(8) 0.032(2) Uani 1 1 d . U . . .
C27 C 0.2055(6) 0.1062(6) 0.6401(9) 0.030(2) Uani 1 1 d . U . . .
C7 C 0.4632(13) 0.4381(14) 0.832(2) 0.054(3) Uani 0.665(3) 1 d D U P A 1
C32 C 0.4427(6) 0.2541(6) 0.4619(8) 0.032(2) Uani 1 1 d . U . . .
N8 N 0.2817(9) 0.2123(10) 1.0061(11) 0.047(2) Uani 0.665(3) 1 d D U P A 1
C68 C 0.1051(7) 0.0034(7) 0.5439(9) 0.037(3) Uani 1 1 d . U . . .
H68 H 0.073194 -0.007998 0.601700 0.044 Uiso 1 1 calc R . . . .
C62 C 0.5884(7) 0.3739(7) 0.4576(9) 0.040(3) Uani 1 1 d . U . . .
H62 H 0.638350 0.415382 0.456341 0.048 Uiso 1 1 calc R . . . .
C5 C 0.3817(11) 0.3202(11) 0.7532(18) 0.042(3) Uani 0.665(3) 1 d D U P A 1
H5 H 0.365636 0.290971 0.692537 0.051 Uiso 0.665(3) 1 calc R . P A 1
C29 C 0.2240(6) 0.0796(6) 0.4622(8) 0.033(2) Uani 1 1 d . U . . .
C40 C 0.2855(10) 0.0156(10) 0.7555(17) 0.040(3) Uani 0.665(3) 1 d D U P A 1
H40 H 0.301596 0.045795 0.695661 0.048 Uiso 0.665(3) 1 calc R . P A 1
C67 C 0.0773(7) -0.0418(7) 0.4556(9) 0.042(3) Uani 1 1 d . U . . .
H67 H 0.027693 -0.083888 0.454470 0.050 Uiso 1 1 calc R . . . .
C63 C 0.5426(8) 0.3574(7) 0.3721(10) 0.047(3) Uani 1 1 d . U . . .
H63 H 0.560814 0.387637 0.312476 0.056 Uiso 1 1 calc R . . . .
C6 C 0.4399(10) 0.3969(11) 0.7447(18) 0.047(3) Uani 0.665(3) 1 d D U P A 1
C64 C 0.4709(7) 0.2971(7) 0.3747(9) 0.041(3) Uani 1 1 d . U . . .
H64 H 0.440019 0.284685 0.315590 0.049 Uiso 1 1 calc R . . . .
C65 C 0.1956(7) 0.0356(7) 0.3750(9) 0.042(3) Uani 1 1 d . U . . .
H65 H 0.226835 0.046866 0.316436 0.051 Uiso 1 1 calc R . . . .
C42 C 0.2021(11) -0.1061(12) 0.830(2) 0.051(3) Uani 0.665(3) 1 d D U P A 1
C66 C 0.1226(7) -0.0243(7) 0.3722(10) 0.047(3) Uani 1 1 d . U . . .
H66 H 0.104018 -0.053418 0.311679 0.057 Uiso 1 1 calc R . . . .
C3 C 0.3763(11) 0.3240(12) 0.9325(17) 0.044(2) Uani 0.665(3) 1 d D U P A 1
C37 C 0.3262(11) 0.0540(13) 1.0270(14) 0.049(3) Uani 0.665(3) 1 d D U P A 1
C38 C 0.2913(10) 0.0119(12) 0.9381(16) 0.041(2) Uani 0.665(3) 1 d D U P A 1
C12 C 0.4759(10) 0.4354(12) 0.6491(19) 0.054(3) Uani 0.665(3) 1 d D U P A 1
H12 H 0.459452 0.404880 0.584978 0.065 Uiso 0.665(3) 1 calc R . P A 1
C57 C 0.5447(10) 0.3178(13) 0.8899(15) 0.047(3) Uani 0.665(3) 1 d D U P A 1
H57 H 0.545897 0.327558 0.818823 0.056 Uiso 0.665(3) 1 calc R . P A 1
C25 C 0.1329(12) 0.0458(15) 1.1042(17) 0.057(3) Uani 0.665(3) 1 d D U P A 1
H25 H 0.137529 0.055657 1.175528 0.069 Uiso 0.665(3) 1 calc R . P A 1
C56 C 0.4910(11) 0.2491(13) 0.9318(13) 0.043(2) Uani 0.665(3) 1 d D U P A 1
C2 C 0.3394(11) 0.2806(13) 1.0266(14) 0.047(2) Uani 0.665(3) 1 d D U P A 1
C41 C 0.2269(10) -0.0638(11) 0.7437(18) 0.045(3) Uani 0.665(3) 1 d D U P A 1
C60 C 0.5345(12) 0.2907(16) 1.1044(17) 0.058(3) Uani 0.665(3) 1 d D U P A 1
H60 H 0.527882 0.281454 1.175750 0.069 Uiso 0.665(3) 1 calc R . P A 1
C16 C 0.3599(12) 0.3095(13) 1.1216(13) 0.052(3) Uani 0.665(3) 1 d D U P A 1
H16 H 0.402215 0.358040 1.132977 0.062 Uiso 0.665(3) 1 calc R . P A 1
C47 C 0.1904(10) -0.1030(11) 0.6490(19) 0.055(3) Uani 0.665(3) 1 d D U P A 1
H47 H 0.206579 -0.072251 0.584988 0.066 Uiso 0.665(3) 1 calc R . P A 1
C21 C 0.1784(12) 0.0858(14) 0.9317(12) 0.044(2) Uani 0.665(3) 1 d D U P A 1
C22 C 0.1241(10) 0.0166(13) 0.8898(15) 0.045(3) Uani 0.665(3) 1 d D U P A 1
H22 H 0.123249 0.007569 0.818485 0.054 Uiso 0.665(3) 1 calc R . P A 1
C51 C 0.3072(12) 0.0256(14) 1.1260(14) 0.053(3) Uani 0.665(3) 1 d D U P A 1
H51 H 0.267426 -0.023649 1.141723 0.063 Uiso 0.665(3) 1 calc R . P A 1
C8 C 0.4325(10) 0.4014(12) 0.9290(17) 0.048(3) Uani 0.665(3) 1 d D U P A 1
H8 H 0.450094 0.429348 0.990631 0.058 Uiso 0.665(3) 1 calc R . P A 1
C59 C 0.5946(12) 0.3590(15) 1.0612(16) 0.060(3) Uani 0.665(3) 1 d D U P A 1
H59 H 0.633056 0.395680 1.103590 0.072 Uiso 0.665(3) 1 calc R . P A 1
C55 C 0.4903(12) 0.2428(15) 1.0364(13) 0.051(3) Uani 0.665(3) 1 d D U P A 1
C45 C 0.1220(12) -0.2100(14) 0.714(2) 0.067(3) Uani 0.665(3) 1 d D U P A 1
H45 H 0.081927 -0.263439 0.701563 0.081 Uiso 0.665(3) 1 calc R . P A 1
C10 C 0.5451(12) 0.5418(14) 0.713(2) 0.067(3) Uani 0.665(3) 1 d D U P A 1
H10 H 0.584868 0.595163 0.700290 0.081 Uiso 0.665(3) 1 calc R . P A 1
C11 C 0.4779(12) 0.5121(13) 0.6486(19) 0.065(3) Uani 0.665(3) 1 d D U P A 1
C20 C 0.1800(12) 0.0945(14) 1.0373(13) 0.049(3) Uani 0.665(3) 1 d D U P A 1
C54 C 0.4297(12) 0.1708(13) 1.0782(12) 0.049(3) Uani 0.665(3) 1 d D U P A 1
C58 C 0.5954(11) 0.3704(15) 0.9558(16) 0.055(3) Uani 0.665(3) 1 d D U P A 1
H58 H 0.633144 0.417162 0.928619 0.066 Uiso 0.665(3) 1 calc R . P A 1
C24 C 0.0713(12) -0.0267(15) 1.0598(16) 0.059(3) Uani 0.665(3) 1 d D U P A 1
H24 H 0.033064 -0.063628 1.102108 0.071 Uiso 0.665(3) 1 calc R . P A 1
C19 C 0.2397(12) 0.1661(13) 1.0790(12) 0.050(3) Uani 0.665(3) 1 d D U P A 1
C9 C 0.5208(11) 0.5210(12) 0.8263(18) 0.060(3) Uani 0.665(3) 1 d D U P A 1
H9A H 0.565029 0.531963 0.868857 0.072 Uiso 0.665(3) 1 calc R . P A 1
H9B H 0.498784 0.551050 0.852452 0.072 Uiso 0.665(3) 1 calc R . P A 1
C49 C 0.2593(12) -0.1818(12) 0.686(2) 0.057(5) Uani 0.665(3) 1 d D U P A 1
H49A H 0.282238 -0.195526 0.630917 0.086 Uiso 0.665(3) 1 calc GR . P A 1
H49B H 0.244469 -0.218794 0.741642 0.086 Uiso 0.665(3) 1 calc GR . P A 1
H49C H 0.295716 -0.131792 0.712336 0.086 Uiso 0.665(3) 1 calc GR . P A 1
C46 C 0.1892(12) -0.1809(13) 0.6459(19) 0.065(3) Uani 0.665(3) 1 d D U P A 1
C52 C 0.3530(12) 0.0775(14) 1.1992(16) 0.061(3) Uani 0.665(3) 1 d D U P A 1
H52 H 0.341101 0.062987 1.268624 0.073 Uiso 0.665(3) 1 calc R . P A 1
C43 C 0.2334(10) -0.0694(12) 0.9295(18) 0.049(3) Uani 0.665(3) 1 d D U P A 1
H43 H 0.216053 -0.098751 0.989998 0.059 Uiso 0.665(3) 1 calc R . P A 1
C17 C 0.3168(11) 0.2654(12) 1.2001(15) 0.058(3) Uani 0.665(3) 1 d D U P A 1
H17 H 0.326390 0.283881 1.268235 0.069 Uiso 0.665(3) 1 calc R . P A 1
C14 C 0.5007(14) 0.5497(15) 0.539(2) 0.081(6) Uani 0.665(3) 1 d D U P A 1
H14A H 0.520125 0.523338 0.497738 0.122 Uiso 0.665(3) 1 calc GR . P A 1
H14B H 0.539753 0.602727 0.546204 0.122 Uiso 0.665(3) 1 calc GR . P A 1
H14C H 0.456457 0.546471 0.505661 0.122 Uiso 0.665(3) 1 calc GR . P A 1
C23 C 0.0719(11) -0.0383(15) 0.9541(15) 0.054(3) Uani 0.665(3) 1 d D U P A 1
H23 H 0.035410 -0.085164 0.925878 0.064 Uiso 0.665(3) 1 calc R . P A 1
C50 C 0.1664(15) -0.2147(14) 0.538(2) 0.083(6) Uani 0.665(3) 1 d D U P A 1
H50A H 0.141480 -0.191196 0.502038 0.125 Uiso 0.665(3) 1 calc GR . P A 1
H50B H 0.131856 -0.269049 0.542961 0.125 Uiso 0.665(3) 1 calc GR . P A 1
H50C H 0.211496 -0.205266 0.499899 0.125 Uiso 0.665(3) 1 calc GR . P A 1
C44 C 0.1449(12) -0.1882(12) 0.8249(19) 0.061(3) Uani 0.665(3) 1 d D U P A 1
H44A H 0.100285 -0.198684 0.866163 0.073 Uiso 0.665(3) 1 calc R . P A 1
H44B H 0.166516 -0.218136 0.853001 0.073 Uiso 0.665(3) 1 calc R . P A 1
C13 C 0.5607(11) 0.4808(12) 0.670(2) 0.066(3) Uani 0.665(3) 1 d D U P A 1
H13A H 0.592568 0.496153 0.608423 0.079 Uiso 0.665(3) 1 calc R . P A 1
H13B H 0.578581 0.457927 0.721830 0.079 Uiso 0.665(3) 1 calc R . P A 1
C15 C 0.4079(12) 0.5154(13) 0.688(2) 0.061(5) Uani 0.665(3) 1 d D U P A 1
H15A H 0.367531 0.492736 0.636898 0.092 Uiso 0.665(3) 1 calc GR . P A 1
H15B H 0.421586 0.567945 0.699039 0.092 Uiso 0.665(3) 1 calc GR . P A 1
H15C H 0.390431 0.487489 0.752149 0.092 Uiso 0.665(3) 1 calc GR . P A 1
C53 C 0.4153(12) 0.1494(15) 1.1809(14) 0.057(3) Uani 0.665(3) 1 d D U P A 1
H53 H 0.445539 0.181284 1.234678 0.069 Uiso 0.665(3) 1 calc R . P A 1
Cl1 Cl 0.4968(4) 0.1029(4) 0.4412(6) 0.088(2) Uani 0.665(3) 1 d . U P A 1
Cl2 Cl 0.3425(4) -0.0151(4) 0.4661(6) 0.086(2) Uani 0.665(3) 1 d . U P A 1
Cl3 Cl 0.4498(5) 0.0178(5) 0.6259(7) 0.109(3) Uani 0.665(3) 1 d . U P A 1
C69 C 0.4247(15) 0.0552(16) 0.522(2) 0.080(6) Uani 0.665(3) 1 d . U P A 1
H69 H 0.412182 0.092670 0.551022 0.096 Uiso 0.665(3) 1 calc R . P A 1
Cl4 Cl 0.3239(4) 0.3484(4) 0.4658(6) 0.086(2) Uani 0.665(3) 1 d . U P A 1
Cl5 Cl 0.1694(4) 0.2304(4) 0.4413(6) 0.084(2) Uani 0.665(3) 1 d . U P A 1
C70 C 0.2429(17) 0.2790(17) 0.521(2) 0.087(6) Uani 0.665(3) 1 d . U P A 1
H70 H 0.255590 0.241735 0.550614 0.104 Uiso 0.665(3) 1 calc R . P A 1
Cl6 Cl 0.2169(5) 0.3165(5) 0.6259(7) 0.111(3) Uani 0.665(3) 1 d . U P A 1
C57A C 0.524(2) 0.291(2) 0.914(2) 0.047(3) Uani 0.335(3) 1 d D U P A 2
H57A H 0.532084 0.308631 0.845609 0.056 Uiso 0.335(3) 1 calc R . P A 2
C56A C 0.4668(19) 0.220(2) 0.9389(18) 0.043(2) Uani 0.335(3) 1 d D U P A 2
C55A C 0.460(2) 0.206(2) 1.042(2) 0.051(3) Uani 0.335(3) 1 d D U P A 2
C58A C 0.570(2) 0.335(2) 0.991(3) 0.055(3) Uani 0.335(3) 1 d D U P A 2
H58A H 0.610572 0.383030 0.973729 0.066 Uiso 0.335(3) 1 calc R . P A 2
C59A C 0.560(2) 0.314(3) 1.095(3) 0.060(3) Uani 0.335(3) 1 d D U P A 2
H59A H 0.596060 0.343600 1.144996 0.072 Uiso 0.335(3) 1 calc R . P A 2
C60A C 0.492(2) 0.246(2) 1.121(2) 0.058(3) Uani 0.335(3) 1 d D U P A 2
H60A H 0.474299 0.231362 1.188624 0.069 Uiso 0.335(3) 1 calc R . P A 2
C54A C 0.393(2) 0.134(2) 1.070(2) 0.049(3) Uani 0.335(3) 1 d D U P A 2
C53A C 0.384(2) 0.108(2) 1.172(2) 0.057(3) Uani 0.335(3) 1 d D U P A 2
H53A H 0.414301 0.135425 1.227924 0.069 Uiso 0.335(3) 1 calc R . P A 2
C52A C 0.323(2) 0.034(3) 1.176(3) 0.061(3) Uani 0.335(3) 1 d D U P A 2
H52A H 0.310195 0.011464 1.241522 0.073 Uiso 0.335(3) 1 calc R . P A 2
C51A C 0.278(2) -0.011(2) 1.095(2) 0.053(3) Uani 0.335(3) 1 d D U P A 2
H51A H 0.234276 -0.058176 1.105184 0.063 Uiso 0.335(3) 1 calc R . P A 2
C37A C 0.303(2) 0.0203(19) 0.996(2) 0.049(3) Uani 0.335(3) 1 d D U P A 2
N3 N 0.3560(17) 0.0929(16) 0.9899(17) 0.046(2) Uani 0.335(3) 1 d D U P A 2
C38A C 0.2742(18) -0.0122(16) 0.899(2) 0.041(2) Uani 0.335(3) 1 d D U P A 2
C43A C 0.218(2) -0.0905(19) 0.863(3) 0.049(3) Uani 0.335(3) 1 d D U P A 2
H43A H 0.191413 -0.126138 0.915429 0.059 Uiso 0.335(3) 1 calc R . P A 2
C42A C 0.2002(19) -0.1187(16) 0.757(3) 0.051(3) Uani 0.335(3) 1 d D U P A 2
C41A C 0.2263(19) -0.0696(16) 0.677(3) 0.045(3) Uani 0.335(3) 1 d D U P A 2
C40A C 0.285(2) 0.0058(16) 0.711(3) 0.040(3) Uani 0.335(3) 1 d D U P A 2
H40A H 0.311379 0.041117 0.658858 0.048 Uiso 0.335(3) 1 calc R . P A 2
N1 N 0.3062(17) 0.0317(13) 0.809(2) 0.039(2) Uani 0.335(3) 1 d D U P A 2
C44A C 0.153(2) -0.2004(18) 0.731(3) 0.061(3) Uani 0.335(3) 1 d D U P A 2
H44C H 0.103739 -0.221415 0.765033 0.073 Uiso 0.335(3) 1 calc R . P A 2
H44D H 0.178408 -0.227674 0.757668 0.073 Uiso 0.335(3) 1 calc R . P A 2
C45A C 0.1427(18) -0.212(2) 0.616(3) 0.067(3) Uani 0.335(3) 1 d D U P A 2
H45A H 0.106788 -0.264223 0.592982 0.081 Uiso 0.335(3) 1 calc R . P A 2
C46A C 0.2138(19) -0.172(2) 0.557(3) 0.065(3) Uani 0.335(3) 1 d D U P A 2
C50A C 0.204(3) -0.192(3) 0.444(3) 0.083(6) Uani 0.335(3) 1 d D U P A 2
H50D H 0.161821 -0.243501 0.434877 0.125 Uiso 0.335(3) 1 calc GR . P A 2
H50E H 0.250290 -0.189451 0.417662 0.125 Uiso 0.335(3) 1 calc GR . P A 2
H50F H 0.194208 -0.156896 0.405886 0.125 Uiso 0.335(3) 1 calc GR . P A 2
C49A C 0.284(2) -0.168(2) 0.611(4) 0.057(5) Uani 0.335(3) 1 d D U P A 2
H49D H 0.327467 -0.117298 0.602720 0.086 Uiso 0.335(3) 1 calc GR . P A 2
H49E H 0.294671 -0.204906 0.580045 0.086 Uiso 0.335(3) 1 calc GR . P A 2
H49F H 0.273091 -0.178970 0.683806 0.086 Uiso 0.335(3) 1 calc GR . P A 2
C47A C 0.2078(17) -0.0985(17) 0.574(3) 0.055(3) Uani 0.335(3) 1 d D U P A 2
H47A H 0.226850 -0.060561 0.517900 0.066 Uiso 0.335(3) 1 calc R . P A 2
C48A C 0.1227(17) -0.150(2) 0.581(3) 0.065(3) Uani 0.335(3) 1 d D U P A 2
H48C H 0.096042 -0.160298 0.514845 0.078 Uiso 0.335(3) 1 calc R . P A 2
H48D H 0.097902 -0.135438 0.634161 0.078 Uiso 0.335(3) 1 calc R . P A 2
Pd2A Pd 0.3911(6) 0.1385(5) 0.8487(8) 0.0327(18) Uani 0.335(3) 1 d D U P A 2
C15A C 0.387(2) 0.507(3) 0.620(4) 0.061(5) Uani 0.335(3) 1 d D U P A 2
H15D H 0.397097 0.558871 0.621788 0.092 Uiso 0.335(3) 1 calc GR . P A 2
H15E H 0.384330 0.488763 0.690130 0.092 Uiso 0.335(3) 1 calc GR . P A 2
H15F H 0.338714 0.474910 0.585696 0.092 Uiso 0.335(3) 1 calc GR . P A 2
C11A C 0.4517(19) 0.503(2) 0.560(3) 0.065(3) Uani 0.335(3) 1 d D U P A 2
C14A C 0.454(3) 0.520(3) 0.443(3) 0.081(6) Uani 0.335(3) 1 d D U P A 2
H14D H 0.405334 0.513004 0.421123 0.122 Uiso 0.335(3) 1 calc GR . P A 2
H14E H 0.465172 0.485526 0.404900 0.122 Uiso 0.335(3) 1 calc GR . P A 2
H14F H 0.493538 0.572101 0.429318 0.122 Uiso 0.335(3) 1 calc GR . P A 2
C10A C 0.5253(18) 0.545(2) 0.610(3) 0.067(3) Uani 0.335(3) 1 d D U P A 2
H10A H 0.561281 0.596324 0.583314 0.081 Uiso 0.335(3) 1 calc R . P A 2
C9A C 0.519(2) 0.5350(19) 0.728(3) 0.060(3) Uani 0.335(3) 1 d D U P A 2
H9AA H 0.569028 0.552647 0.758239 0.072 Uiso 0.335(3) 1 calc R . P A 2
H9AB H 0.498157 0.565652 0.757461 0.072 Uiso 0.335(3) 1 calc R . P A 2
C7A C 0.4672(19) 0.4532(17) 0.754(3) 0.054(3) Uani 0.335(3) 1 d D U P A 2
C6A C 0.438(2) 0.4034(16) 0.676(3) 0.047(3) Uani 0.335(3) 1 d D U P A 2
C12A C 0.4587(17) 0.4315(17) 0.573(3) 0.054(3) Uani 0.335(3) 1 d D U P A 2
H12A H 0.441234 0.394345 0.515705 0.065 Uiso 0.335(3) 1 calc R . P A 2
C8A C 0.453(2) 0.425(2) 0.859(3) 0.048(3) Uani 0.335(3) 1 d D U P A 2
H8A H 0.482701 0.457173 0.912459 0.058 Uiso 0.335(3) 1 calc R . P A 2
C3A C 0.3955(18) 0.3498(17) 0.882(3) 0.044(2) Uani 0.335(3) 1 d D U P A 2
N5 N 0.3619(17) 0.3008(13) 0.802(2) 0.043(2) Uani 0.335(3) 1 d D U P A 2
C5A C 0.385(2) 0.3275(16) 0.706(3) 0.042(3) Uani 0.335(3) 1 d D U P A 2
H5A H 0.362341 0.292023 0.651874 0.051 Uiso 0.335(3) 1 calc R . P A 2
C2A C 0.370(2) 0.3176(18) 0.986(2) 0.047(2) Uani 0.335(3) 1 d D U P A 2
C16A C 0.4029(19) 0.362(2) 1.070(2) 0.052(3) Uani 0.335(3) 1 d D U P A 2
H16A H 0.442451 0.412337 1.065923 0.062 Uiso 0.335(3) 1 calc R . P A 2
C17A C 0.374(2) 0.327(2) 1.159(2) 0.058(3) Uani 0.335(3) 1 d D U P A 2
H17A H 0.393731 0.351286 1.221873 0.069 Uiso 0.335(3) 1 calc R . P A 2
C18A C 0.314(2) 0.253(2) 1.156(2) 0.056(3) Uani 0.335(3) 1 d D U P A 2
H18A H 0.292383 0.229034 1.219030 0.067 Uiso 0.335(3) 1 calc R . P A 2
C19A C 0.283(2) 0.2103(19) 1.066(2) 0.050(3) Uani 0.335(3) 1 d D U P A 2
N7 N 0.3152(17) 0.2460(15) 0.9830(17) 0.047(2) Uani 0.335(3) 1 d D U P A 2
Pd1A Pd 0.2749(6) 0.1942(6) 0.8478(9) 0.0354(19) Uani 0.335(3) 1 d D U P A 2
C21A C 0.206(2) 0.115(2) 0.9412(18) 0.044(2) Uani 0.335(3) 1 d D U P A 2
C20A C 0.221(2) 0.135(2) 1.044(2) 0.049(3) Uani 0.335(3) 1 d D U P A 2
C25A C 0.178(2) 0.095(2) 1.120(2) 0.057(3) Uani 0.335(3) 1 d D U P A 2
H25A H 0.189919 0.112397 1.188132 0.069 Uiso 0.335(3) 1 calc R . P A 2
C24A C 0.110(2) 0.021(3) 1.096(3) 0.059(3) Uani 0.335(3) 1 d D U P A 2
H24A H 0.078070 -0.010482 1.148802 0.071 Uiso 0.335(3) 1 calc R . P A 2
C23A C 0.095(2) -0.003(2) 0.992(3) 0.054(3) Uani 0.335(3) 1 d D U P A 2
H23A H 0.053325 -0.050150 0.974017 0.064 Uiso 0.335(3) 1 calc R . P A 2
C22A C 0.143(2) 0.046(2) 0.920(3) 0.045(3) Uani 0.335(3) 1 d D U P A 2
H22A H 0.131524 0.032012 0.850390 0.054 Uiso 0.335(3) 1 calc R . P A 2
C13A C 0.5439(18) 0.482(2) 0.590(4) 0.066(3) Uani 0.335(3) 1 d D U P A 2
H13C H 0.574804 0.489914 0.527837 0.079 Uiso 0.335(3) 1 calc R . P A 2
H13D H 0.563985 0.468247 0.649351 0.079 Uiso 0.335(3) 1 calc R . P A 2
O1 O 0.4700(19) -0.0326(19) 0.499(3) 0.082(7) Uani 0.335(3) 1 d D U P A 2
O2 O 0.201(2) 0.372(2) 0.494(3) 0.089(8) Uani 0.335(3) 1 d D U P A 2
C71 C 0.507(3) -0.117(3) 0.575(4) 0.087(13) Uani 0.335(3) 1 d D U P A 2
H71A H 0.478048 -0.145421 0.515421 0.130 Uiso 0.335(3) 1 calc GR . P A 2
H71B H 0.488117 -0.148838 0.636127 0.130 Uiso 0.335(3) 1 calc GR . P A 2
H71C H 0.560179 -0.100656 0.565304 0.130 Uiso 0.335(3) 1 calc GR . P A 2
C72 C 0.498(3) -0.049(3) 0.589(4) 0.094(10) Uani 0.335(3) 1 d D U P A 2
H72A H 0.462859 -0.058079 0.646281 0.113 Uiso 0.335(3) 1 calc R . P A 2
H72B H 0.547296 -0.005018 0.606980 0.113 Uiso 0.335(3) 1 calc R . P A 2
C76 C 0.210(3) 0.310(3) 0.523(4) 0.083(7) Uani 0.335(3) 1 d D U P A 2
H76A H 0.160591 0.265484 0.537925 0.099 Uiso 0.335(3) 1 calc DR . P A 2
H76B H 0.242007 0.322976 0.584426 0.099 Uiso 0.335(3) 1 calc R . P A 2
C78 C 0.163(3) 0.452(3) 0.577(5) 0.096(14) Uani 0.335(3) 1 d D U P A 2
H78A H 0.189878 0.480723 0.515834 0.143 Uiso 0.335(3) 1 calc GR . P A 2
H78B H 0.186002 0.483222 0.637717 0.143 Uiso 0.335(3) 1 calc GR . P A 2
H78C H 0.110082 0.439646 0.572523 0.143 Uiso 0.335(3) 1 calc GR . P A 2
C77 C 0.167(3) 0.381(3) 0.584(4) 0.101(11) Uani 0.335(3) 1 d D U P A 2
H77A H 0.196873 0.382929 0.644243 0.121 Uiso 0.335(3) 1 calc R . P A 2
H77B H 0.115621 0.336938 0.591613 0.121 Uiso 0.335(3) 1 calc R . P A 2
C73 C 0.457(3) 0.027(3) 0.522(4) 0.081(7) Uani 0.335(3) 1 d D U P A 2
H73A H 0.505624 0.072802 0.539526 0.097 Uiso 0.335(3) 1 calc DR . P A 2
H73B H 0.423629 0.013964 0.582195 0.097 Uiso 0.335(3) 1 calc R . P A 2
C74 C 0.422(2) 0.044(3) 0.432(4) 0.074(8) Uani 0.335(3) 1 d D U P A 2
H74A H 0.460957 0.077075 0.383575 0.111 Uiso 0.335(3) 1 calc GR . P A 2
H74B H 0.394913 0.069938 0.456124 0.111 Uiso 0.335(3) 1 calc GR . P A 2
H74C H 0.385993 -0.002695 0.397945 0.111 Uiso 0.335(3) 1 calc DGR . P A 2
C75 C 0.248(3) 0.293(3) 0.432(4) 0.080(9) Uani 0.335(3) 1 d D U P A 2
H75A H 0.210124 0.262757 0.380526 0.120 Uiso 0.335(3) 1 calc DGR . P A 2
H75B H 0.272557 0.265439 0.456443 0.120 Uiso 0.335(3) 1 calc GR . P A 2
H75C H 0.286186 0.340606 0.400501 0.120 Uiso 0.335(3) 1 calc GR . 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'
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
C26 Pd1 N6 103.8(6) . . ?
C26 Pd1 N8 177.3(7) . . ?
N8 Pd1 N6 77.6(7) . . ?
C21 Pd1 C26 97.0(7) . . ?
C21 Pd1 N6 158.9(7) . . ?
C21 Pd1 N8 81.4(8) . . ?
C35 Pd2 N2 103.9(6) . . ?
C35 Pd2 N4 177.4(7) . . ?
C35 Pd2 C56 97.3(7) . . ?
N4 Pd2 N2 77.3(7) . . ?
C56 Pd2 N2 158.6(7) . . ?
C56 Pd2 N4 81.4(7) . . ?
C19 C18 H18 119.2 . . ?
C19 C18 C17 122(2) . . ?
C17 C18 H18 119.2 . . ?
C34 C35 Pd2 171.3(11) . . ?
C34 C35 Pd2A 174.9(11) . . ?
C27 C26 Pd1 172.6(11) . . ?
C27 C26 Pd1A 174.6(11) . . ?
C40 N2 Pd2 126.1(11) . . ?
C40 N2 C38 121.2(16) . . ?
C38 N2 Pd2 112.6(14) . . ?
H48A C48 H48B 111.5 . . ?
C47 C48 H48A 114.4 . . ?
C47 C48 H48B 114.4 . . ?
C47 C48 C45 85.5(15) . . ?
C45 C48 H48A 114.4 . . ?
C45 C48 H48B 114.4 . . ?
C5 N6 Pd1 127.4(12) . . ?
C5 N6 C3 118.7(18) . . ?
C3 N6 Pd1 113.8(16) . . ?
C30 C31 C32 177.7(13) . . ?
C35 C34 C33 175.4(12) . . ?
C61 C33 C34 120.2(10) . . ?
C61 C33 C32 117.8(10) . . ?
C32 C33 C34 122.0(10) . . ?
C33 C61 H61 119.3 . . ?
C62 C61 C33 121.4(11) . . ?
C62 C61 H61 119.3 . . ?
C68 C28 C27 119.8(10) . . ?
C68 C28 C29 118.1(10) . . ?
C29 C28 C27 121.9(10) . . ?
C37 N4 Pd2 120.0(13) . . ?
C54 N4 Pd2 115.5(13) . . ?
C54 N4 C37 124.5(17) . . ?
C31 C30 C29 177.8(12) . . ?
C26 C27 C28 175.3(12) . . ?
C6 C7 C8 119(2) . . ?
C6 C7 C9 120(2) . . ?
C8 C7 C9 121(2) . . ?
C33 C32 C31 120.2(10) . . ?
C64 C32 C31 119.5(11) . . ?
C64 C32 C33 120.4(11) . . ?
C2 N8 Pd1 120.8(14) . . ?
C19 N8 Pd1 117.3(13) . . ?
C19 N8 C2 121.8(17) . . ?
C28 C68 H68 119.3 . . ?
C28 C68 C67 121.4(10) . . ?
C67 C68 H68 119.3 . . ?
C61 C62 H62 119.9 . . ?
C61 C62 C63 120.1(11) . . ?
C63 C62 H62 119.9 . . ?
N6 C5 H5 117.8 . . ?
N6 C5 C6 124.5(19) . . ?
C6 C5 H5 117.8 . . ?
C28 C29 C30 120.6(10) . . ?
C65 C29 C28 120.0(11) . . ?
C65 C29 C30 119.4(10) . . ?
N2 C40 H40 117.4 . . ?
N2 C40 C41 125.3(17) . . ?
C41 C40 H40 117.4 . . ?
C68 C67 H67 120.5 . . ?
C66 C67 C68 119.1(11) . . ?
C66 C67 H67 120.5 . . ?
C62 C63 H63 120.3 . . ?
C64 C63 C62 119.3(11) . . ?
C64 C63 H63 120.3 . . ?
C7 C6 C5 117(2) . . ?
C7 C6 C12 117.2(19) . . ?
C5 C6 C12 125(2) . . ?
C32 C64 H64 119.5 . . ?
C63 C64 C32 121.0(12) . . ?
C63 C64 H64 119.5 . . ?
C29 C65 H65 119.5 . . ?
C66 C65 C29 120.9(11) . . ?
C66 C65 H65 119.5 . . ?
C41 C42 C43 118.5(19) . . ?
C41 C42 C44 121(2) . . ?
C43 C42 C44 120.2(19) . . ?
C67 C66 C65 120.4(12) . . ?
C67 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
N6 C3 C2 115.2(19) . . ?
N6 C3 C8 119(2) . . ?
C8 C3 C2 125.5(17) . . ?
N4 C37 C38 113.2(15) . . ?
N4 C37 C51 122(2) . . ?
C51 C37 C38 124(2) . . ?
N2 C38 C37 116.6(17) . . ?
N2 C38 C43 115(2) . . ?
C37 C38 C43 128.5(17) . . ?
C6 C12 H12 117.3 . . ?
C6 C12 C11 107.4(17) . . ?
C6 C12 C13 107(2) . . ?
C11 C12 H12 117.3 . . ?
C13 C12 H12 117.3 . . ?
C13 C12 C11 86.4(15) . . ?
C56 C57 H57 121.5 . . ?
C58 C57 H57 121.5 . . ?
C58 C57 C56 117(2) . . ?
C20 C25 H25 122.4 . . ?
C20 C25 C24 115(2) . . ?
C24 C25 H25 122.4 . . ?
C57 C56 Pd2 129.1(13) . . ?
C55 C56 Pd2 113.9(17) . . ?
C55 C56 C57 116.9(19) . . ?
N8 C2 C3 112.4(14) . . ?
N8 C2 C16 124(2) . . ?
C16 C2 C3 123(2) . . ?
C42 C41 C40 117(2) . . ?
C42 C41 C47 115.2(18) . . ?
C47 C41 C40 127.4(19) . . ?
C59 C60 H60 123.2 . . ?
C55 C60 H60 123.2 . . ?
C55 C60 C59 114(2) . . ?
C2 C16 H16 121.7 . . ?
C2 C16 C17 117(2) . . ?
C17 C16 H16 121.7 . . ?
C48 C47 H47 116.5 . . ?
C48 C47 C46 87.1(15) . . ?
C41 C47 C48 108(2) . . ?
C41 C47 H47 116.5 . . ?
C41 C47 C46 108.7(17) . . ?
C46 C47 H47 116.5 . . ?
C22 C21 Pd1 129.0(13) . . ?
C20 C21 Pd1 112.8(17) . . ?
C20 C21 C22 118(2) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 119(2) . . ?
C23 C22 H22 120.6 . . ?
C37 C51 H51 123.9 . . ?
C52 C51 C37 112(2) . . ?
C52 C51 H51 123.9 . . ?
C7 C8 H8 119.8 . . ?
C3 C8 C7 120.3(19) . . ?
C3 C8 H8 119.8 . . ?
C60 C59 H59 120.6 . . ?
C58 C59 C60 119(2) . . ?
C58 C59 H59 120.6 . . ?
C56 C55 C54 115.3(19) . . ?
C60 C55 C56 130(2) . . ?
C60 C55 C54 114.9(18) . . ?
C48 C45 H45 115.8 . . ?
C46 C45 C48 89.0(17) . . ?
C46 C45 H45 115.8 . . ?
C46 C45 C44 111.2(17) . . ?
C44 C45 C48 106(2) . . ?
C44 C45 H45 115.8 . . ?
C11 C10 H10 116.0 . . ?
C11 C10 C9 109.3(18) . . ?
C11 C10 C13 89.1(17) . . ?
C9 C10 H10 116.0 . . ?
C13 C10 H10 116.0 . . ?
C13 C10 C9 107(2) . . ?
C12 C11 C14 110.5(19) . . ?
C12 C11 C15 119.0(18) . . ?
C10 C11 C12 87.8(18) . . ?
C10 C11 C14 109.5(18) . . ?
C10 C11 C15 119(2) . . ?
C15 C11 C14 109(2) . . ?
C25 C20 C21 127(2) . . ?
C25 C20 C19 116.1(17) . . ?
C21 C20 C19 117(2) . . ?
N4 C54 C55 113.9(15) . . ?
N4 C54 C53 119(2) . . ?
C53 C54 C55 128(2) . . ?
C57 C58 C59 123(2) . . ?
C57 C58 H58 118.3 . . ?
C59 C58 H58 118.3 . . ?
C25 C24 H24 120.9 . . ?
C23 C24 C25 118(2) . . ?
C23 C24 H24 120.9 . . ?
C18 C19 C20 132(2) . . ?
N8 C19 C18 116(2) . . ?
N8 C19 C20 111.6(15) . . ?
C7 C9 C10 108.5(18) . . ?
C7 C9 H9A 110.0 . . ?
C7 C9 H9B 110.0 . . ?
C10 C9 H9A 110.0 . . ?
C10 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
C45 C46 C47 86.2(18) . . ?
C45 C46 C49 118(2) . . ?
C45 C46 C50 110.7(18) . . ?
C49 C46 C47 117.3(17) . . ?
C50 C46 C47 109.0(19) . . ?
C50 C46 C49 113(2) . . ?
C51 C52 H52 116.7 . . ?
C51 C52 C53 127(2) . . ?
C53 C52 H52 116.7 . . ?
C42 C43 H43 118.9 . . ?
C38 C43 C42 122.3(18) . . ?
C38 C43 H43 118.9 . . ?
C18 C17 H17 120.5 . . ?
C16 C17 C18 118.9(17) . . ?
C16 C17 H17 120.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C22 C23 C24 122(2) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C46 C50 H50A 109.5 . . ?
C46 C50 H50B 109.5 . . ?
C46 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C42 C44 C45 108.8(19) . . ?
C42 C44 H44A 109.9 . . ?
C42 C44 H44B 109.9 . . ?
C45 C44 H44A 109.9 . . ?
C45 C44 H44B 109.9 . . ?
H44A C44 H44B 108.3 . . ?
C12 C13 C10 85.8(15) . . ?
C12 C13 H13A 114.3 . . ?
C12 C13 H13B 114.3 . . ?
C10 C13 H13A 114.3 . . ?
C10 C13 H13B 114.3 . . ?
H13A C13 H13B 111.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C54 C53 C52 116(2) . . ?
C54 C53 H53 122.2 . . ?
C52 C53 H53 122.2 . . ?
Cl1 C69 Cl2 115.2(18) . . ?
Cl1 C69 Cl3 112.1(17) . . ?
Cl1 C69 H69 106.4 . . ?
Cl2 C69 Cl3 109.7(15) . . ?
Cl2 C69 H69 106.4 . . ?
Cl3 C69 H69 106.4 . . ?
Cl4 C70 H70 106.4 . . ?
Cl4 C70 Cl6 110.1(16) . . ?
Cl5 C70 Cl4 115.8(19) . . ?
Cl5 C70 H70 106.4 . . ?
Cl5 C70 Cl6 111.1(18) . . ?
Cl6 C70 H70 106.4 . . ?
C56A C57A H57A 121.2 . . ?
C58A C57A H57A 121.2 . . ?
C58A C57A C56A 118(3) . . ?
C57A C56A Pd2A 130(2) . . ?
C55A C56A C57A 113(3) . . ?
C55A C56A Pd2A 117(2) . . ?
C56A C55A C54A 114(3) . . ?
C60A C55A C56A 134(3) . . ?
C60A C55A C54A 111(3) . . ?
C57A C58A H58A 117.8 . . ?
C57A C58A C59A 124(4) . . ?
C59A C58A H58A 117.8 . . ?
C58A C59A H59A 121.7 . . ?
C58A C59A C60A 117(3) . . ?
C60A C59A H59A 121.7 . . ?
C55A C60A C59A 112(3) . . ?
C55A C60A H60A 124.2 . . ?
C59A C60A H60A 124.2 . . ?
C53A C54A C55A 120(3) . . ?
N3 C54A C55A 113(2) . . ?
N3 C54A C53A 126(3) . . ?
C54A C53A H53A 125.6 . . ?
C52A C53A C54A 109(3) . . ?
C52A C53A H53A 125.6 . . ?
C53A C52A H52A 116.0 . . ?
C53A C52A C51A 128(3) . . ?
C51A C52A H52A 116.0 . . ?
C52A C51A H51A 122.4 . . ?
C52A C51A C37A 115(3) . . ?
C37A C51A H51A 122.4 . . ?
C51A C37A C38A 129(3) . . ?
N3 C37A C51A 118(3) . . ?
N3 C37A C38A 113(2) . . ?
C54A N3 C37A 123(2) . . ?
C54A N3 Pd2A 118(2) . . ?
C37A N3 Pd2A 118.1(19) . . ?
C37A C38A C43A 134(3) . . ?
N1 C38A C37A 119(2) . . ?
N1 C38A C43A 106(3) . . ?
C38A C43A H43A 116.0 . . ?
C42A C43A C38A 128(3) . . ?
C42A C43A H43A 116.0 . . ?
C43A C42A C44A 123(3) . . ?
C41A C42A C43A 120(3) . . ?
C41A C42A C44A 117(3) . . ?
C42A C41A C40A 110(3) . . ?
C42A C41A C47A 119(3) . . ?
C47A C41A C40A 129(3) . . ?
C41A C40A H40A 115.5 . . ?
N1 C40A C41A 129(3) . . ?
N1 C40A H40A 115.5 . . ?
C38A N1 Pd2A 109.6(19) . . ?
C40A N1 C38A 125(2) . . ?
C40A N1 Pd2A 125.8(17) . . ?
C42A C44A H44C 109.5 . . ?
C42A C44A H44D 109.5 . . ?
C42A C44A C45A 111(3) . . ?
H44C C44A H44D 108.1 . . ?
C45A C44A H44C 109.5 . . ?
C45A C44A H44D 109.5 . . ?
C44A C45A H45A 115.6 . . ?
C44A C45A C48A 104(3) . . ?
C46A C45A C44A 114(3) . . ?
C46A C45A H45A 115.6 . . ?
C46A C45A C48A 89(2) . . ?
C48A C45A H45A 115.6 . . ?
C45A C46A C50A 113(3) . . ?
C45A C46A C49A 115(3) . . ?
C45A C46A C47A 86(2) . . ?
C50A C46A C49A 116(3) . . ?
C50A C46A C47A 110(3) . . ?
C49A C46A C47A 113(3) . . ?
C46A C50A H50D 109.5 . . ?
C46A C50A H50E 109.5 . . ?
C46A C50A H50F 109.5 . . ?
H50D C50A H50E 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
C46A C49A H49D 109.5 . . ?
C46A C49A H49E 109.5 . . ?
C46A C49A H49F 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C41A C47A C46A 113(3) . . ?
C41A C47A H47A 116.6 . . ?
C41A C47A C48A 102(3) . . ?
C46A C47A H47A 116.6 . . ?
C48A C47A C46A 88(2) . . ?
C48A C47A H47A 116.6 . . ?
C45A C48A H48C 114.6 . . ?
C45A C48A H48D 114.6 . . ?
C47A C48A C45A 85(2) . . ?
C47A C48A H48C 114.6 . . ?
C47A C48A H48D 114.6 . . ?
H48C C48A H48D 111.7 . . ?
C35 Pd2A C56A 93.4(9) . . ?
C35 Pd2A N3 171.6(10) . . ?
C35 Pd2A N1 108.2(9) . . ?
C35 Pd2A Pd1A 91.1(6) . . ?
C56A Pd2A N3 78.3(11) . . ?
C56A Pd2A N1 157.5(12) . . ?
C56A Pd2A Pd1A 96.3(13) . . ?
N3 Pd2A N1 80.0(10) . . ?
N3 Pd2A Pd1A 90.7(11) . . ?
N1 Pd2A Pd1A 89.7(12) . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C11A C15A H15D 109.5 . . ?
C11A C15A H15E 109.5 . . ?
C11A C15A H15F 109.5 . . ?
C14A C11A C15A 114(3) . . ?
C10A C11A C15A 114(3) . . ?
C10A C11A C14A 113(3) . . ?
C10A C11A C12A 87(3) . . ?
C12A C11A C15A 118(3) . . ?
C12A C11A C14A 108(3) . . ?
C11A C14A H14D 109.5 . . ?
C11A C14A H14E 109.5 . . ?
C11A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C11A C10A H10A 117.3 . . ?
C11A C10A C9A 112(3) . . ?
C11A C10A C13A 93(2) . . ?
C9A C10A H10A 117.3 . . ?
C13A C10A H10A 117.3 . . ?
C13A C10A C9A 96(3) . . ?
C10A C9A H9AA 109.7 . . ?
C10A C9A H9AB 109.7 . . ?
H9AA C9A H9AB 108.2 . . ?
C7A C9A C10A 110(3) . . ?
C7A C9A H9AA 109.7 . . ?
C7A C9A H9AB 109.7 . . ?
C6A C7A C9A 118(3) . . ?
C6A C7A C8A 119(3) . . ?
C8A C7A C9A 123(3) . . ?
C7A C6A C12A 118(3) . . ?
C7A C6A C5A 115(3) . . ?
C5A C6A C12A 127(3) . . ?
C11A C12A H12A 118.3 . . ?
C6A C12A C11A 109(3) . . ?
C6A C12A H12A 118.3 . . ?
C6A C12A C13A 98(3) . . ?
C13A C12A C11A 89(2) . . ?
C13A C12A H12A 118.3 . . ?
C7A C8A H8A 119.1 . . ?
C3A C8A C7A 122(3) . . ?
C3A C8A H8A 119.1 . . ?
C8A C3A C2A 126(2) . . ?
N5 C3A C8A 118(3) . . ?
N5 C3A C2A 116(3) . . ?
C3A N5 Pd1A 113(2) . . ?
C5A N5 C3A 118(3) . . ?
C5A N5 Pd1A 128.5(18) . . ?
C6A C5A H5A 116.3 . . ?
N5 C5A C6A 127(3) . . ?
N5 C5A H5A 116.3 . . ?
C16A C2A C3A 120(3) . . ?
N7 C2A C3A 112(2) . . ?
N7 C2A C16A 128(3) . . ?
C2A C16A H16A 123.1 . . ?
C17A C16A C2A 114(3) . . ?
C17A C16A H16A 123.1 . . ?
C16A C17A H17A 120.9 . . ?
C16A C17A C18A 118(3) . . ?
C18A C17A H17A 120.9 . . ?
C17A C18A H18A 117.5 . . ?
C17A C18A C19A 125(3) . . ?
C19A C18A H18A 117.5 . . ?
C18A C19A C20A 135(3) . . ?
N7 C19A C18A 114(3) . . ?
N7 C19A C20A 111(2) . . ?
C2A N7 Pd1A 120(2) . . ?
C19A N7 C2A 121(2) . . ?
C19A N7 Pd1A 119(2) . . ?
C26 Pd1A Pd2A 91.0(6) . . ?
C26 Pd1A N5 106.6(9) . . ?
C26 Pd1A N7 175.4(10) . . ?
N5 Pd1A Pd2A 88.6(11) . . ?
N7 Pd1A Pd2A 90.2(11) . . ?
N7 Pd1A N5 77.9(11) . . ?
C21A Pd1A C26 95.5(10) . . ?
C21A Pd1A Pd2A 93.4(13) . . ?
C21A Pd1A N5 157.8(12) . . ?
C21A Pd1A N7 80.0(12) . . ?
C20A C21A Pd1A 113(2) . . ?
C22A C21A Pd1A 130(2) . . ?
C22A C21A C20A 117(3) . . ?
C21A C20A C19A 117(3) . . ?
C25A C20A C19A 119(3) . . ?
C25A C20A C21A 124(3) . . ?
C20A C25A H25A 120.8 . . ?
C20A C25A C24A 118(3) . . ?
C24A C25A H25A 120.8 . . ?
C25A C24A H24A 120.7 . . ?
C23A C24A C25A 119(3) . . ?
C23A C24A H24A 120.7 . . ?
C24A C23A H23A 121.4 . . ?
C22A C23A C24A 117(3) . . ?
C22A C23A H23A 121.4 . . ?
C21A C22A H22A 117.7 . . ?
C23A C22A C21A 125(3) . . ?
C23A C22A H22A 117.7 . . ?
C10A C13A H13C 114.4 . . ?
C10A C13A H13D 114.5 . . ?
C12A C13A C10A 85(2) . . ?
C12A C13A H13C 114.4 . . ?
C12A C13A H13D 114.5 . . ?
H13C C13A H13D 111.6 . . ?
C73 O1 C72 108(4) . . ?
C76 O2 C77 101(4) . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
O1 C72 C71 112(3) . . ?
O1 C72 H72A 109.3 . . ?
O1 C72 H72B 109.3 . . ?
C71 C72 H72A 109.3 . . ?
C71 C72 H72B 109.3 . . ?
H72A C72 H72B 107.9 . . ?
O2 C76 H76A 110.2 . . ?
O2 C76 H76B 110.2 . . ?
O2 C76 C75 108(3) . . ?
H76A C76 H76B 108.5 . . ?
C75 C76 H76A 110.2 . . ?
C75 C76 H76B 110.2 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
O2 C77 C78 110(3) . . ?
O2 C77 H77A 109.6 . . ?
O2 C77 H77B 109.6 . . ?
C78 C77 H77A 109.6 . . ?
C78 C77 H77B 109.6 . . ?
H77A C77 H77B 108.1 . . ?
O1 C73 H73A 109.5 . . ?
O1 C73 H73B 109.5 . . ?
O1 C73 C74 111(3) . . ?
H73A C73 H73B 108.1 . . ?
C74 C73 H73A 109.5 . . ?
C74 C73 H73B 109.5 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 H75A 109.5 . . ?
C76 C75 H75B 109.5 . . ?
C76 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 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
Pd1 C26 1.969(13) . ?
Pd1 N6 2.113(17) . ?
Pd1 N8 2.001(15) . ?
Pd1 C21 1.96(2) . ?
Pd2 C35 1.964(13) . ?
Pd2 N2 2.104(16) . ?
Pd2 N4 2.014(15) . ?
Pd2 C56 1.99(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.40(2) . ?
C18 C17 1.40(2) . ?
C35 C34 1.211(16) . ?
C35 Pd2A 1.987(16) . ?
C26 C27 1.212(16) . ?
C26 Pd1A 1.971(16) . ?
N2 C40 1.35(2) . ?
N2 C38 1.40(2) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C47 1.53(3) . ?
C48 C45 1.57(3) . ?
N6 C5 1.36(2) . ?
N6 C3 1.37(2) . ?
C31 C30 1.202(15) . ?
C31 C32 1.448(16) . ?
C34 C33 1.423(16) . ?
C33 C61 1.390(16) . ?
C33 C32 1.406(16) . ?
C61 H61 0.9500 . ?
C61 C62 1.376(17) . ?
C28 C27 1.422(16) . ?
C28 C68 1.393(16) . ?
C28 C29 1.398(16) . ?
N4 C37 1.34(2) . ?
N4 C54 1.33(2) . ?
C30 C29 1.459(16) . ?
C7 C6 1.35(3) . ?
C7 C8 1.45(4) . ?
C7 C9 1.51(3) . ?
C32 C64 1.381(16) . ?
N8 C2 1.33(2) . ?
N8 C19 1.32(2) . ?
C68 H68 0.9500 . ?
C68 C67 1.411(18) . ?
C62 H62 0.9500 . ?
C62 C63 1.391(18) . ?
C5 H5 0.9500 . ?
C5 C6 1.43(3) . ?
C29 C65 1.390(17) . ?
C40 H40 0.9500 . ?
C40 C41 1.47(3) . ?
C67 H67 0.9500 . ?
C67 C66 1.361(18) . ?
C63 H63 0.9500 . ?
C63 C64 1.369(18) . ?
C6 C12 1.47(3) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C65 C66 1.384(18) . ?
C42 C41 1.36(3) . ?
C42 C43 1.49(3) . ?
C42 C44 1.50(3) . ?
C66 H66 0.9500 . ?
C3 C2 1.49(3) . ?
C3 C8 1.42(3) . ?
C37 C38 1.41(3) . ?
C37 C51 1.39(2) . ?
C38 C43 1.49(3) . ?
C12 H12 1.0000 . ?
C12 C11 1.55(3) . ?
C12 C13 1.53(2) . ?
C57 H57 0.9500 . ?
C57 C56 1.39(3) . ?
C57 C58 1.37(2) . ?
C25 H25 0.9500 . ?
C25 C20 1.32(3) . ?
C25 C24 1.51(3) . ?
C56 C55 1.38(2) . ?
C2 C16 1.35(2) . ?
C41 C47 1.46(3) . ?
C60 H60 0.9500 . ?
C60 C59 1.44(3) . ?
C60 C55 1.30(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.36(2) . ?
C47 H47 1.0000 . ?
C47 C46 1.59(3) . ?
C21 C22 1.41(3) . ?
C21 C20 1.39(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.38(2) . ?
C51 H51 0.9500 . ?
C51 C52 1.39(2) . ?
C8 H8 0.9500 . ?
C59 H59 0.9500 . ?
C59 C58 1.40(3) . ?
C55 C54 1.48(3) . ?
C45 H45 1.0000 . ?
C45 C46 1.49(3) . ?
C45 C44 1.53(4) . ?
C10 H10 1.0000 . ?
C10 C11 1.47(3) . ?
C10 C9 1.55(4) . ?
C10 C13 1.54(3) . ?
C11 C14 1.58(4) . ?
C11 C15 1.56(3) . ?
C20 C19 1.47(3) . ?
C54 C53 1.40(2) . ?
C58 H58 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.41(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 C46 1.54(3) . ?
C46 C50 1.54(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.41(2) . ?
C43 H43 0.9500 . ?
C17 H17 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C23 H23 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C53 H53 0.9500 . ?
Cl1 C69 1.68(3) . ?
Cl2 C69 1.74(3) . ?
Cl3 C69 1.76(3) . ?
C69 H69 1.0000 . ?
Cl4 C70 1.72(3) . ?
Cl5 C70 1.69(3) . ?
C70 H70 1.0000 . ?
C70 Cl6 1.78(3) . ?
C57A H57A 0.9500 . ?
C57A C56A 1.38(3) . ?
C57A C58A 1.36(3) . ?
C56A C55A 1.37(3) . ?
C56A Pd2A 2.00(3) . ?
C55A C60A 1.28(3) . ?
C55A C54A 1.48(4) . ?
C58A H58A 0.9500 . ?
C58A C59A 1.41(4) . ?
C59A H59A 0.9500 . ?
C59A C60A 1.43(4) . ?
C60A H60A 0.9500 . ?
C54A C53A 1.42(3) . ?
C54A N3 1.32(3) . ?
C53A H53A 0.9500 . ?
C53A C52A 1.40(3) . ?
C52A H52A 0.9500 . ?
C52A C51A 1.40(3) . ?
C51A H51A 0.9500 . ?
C51A C37A 1.42(3) . ?
C37A N3 1.34(3) . ?
C37A C38A 1.43(3) . ?
N3 Pd2A 2.03(2) . ?
C38A C43A 1.51(4) . ?
C38A N1 1.43(3) . ?
C43A H43A 0.9500 . ?
C43A C42A 1.48(4) . ?
C42A C41A 1.37(4) . ?
C42A C44A 1.49(4) . ?
C41A C40A 1.48(3) . ?
C41A C47A 1.44(4) . ?
C40A H40A 0.9500 . ?
C40A N1 1.36(3) . ?
N1 Pd2A 2.07(2) . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C44A C45A 1.53(4) . ?
C45A H45A 1.0000 . ?
C45A C46A 1.48(4) . ?
C45A C48A 1.58(4) . ?
C46A C50A 1.53(4) . ?
C46A C49A 1.56(3) . ?
C46A C47A 1.58(4) . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 0.9800 . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
C47A H47A 1.0000 . ?
C47A C48A 1.53(3) . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?
Pd2A Pd1A 3.117(18) . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C15A C11A 1.58(3) . ?
C11A C14A 1.57(4) . ?
C11A C10A 1.46(4) . ?
C11A C12A 1.56(4) . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C10A H10A 1.0000 . ?
C10A C9A 1.56(4) . ?
C10A C13A 1.54(3) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C7A 1.51(4) . ?
C7A C6A 1.36(4) . ?
C7A C8A 1.45(4) . ?
C6A C12A 1.44(4) . ?
C6A C5A 1.44(3) . ?
C12A H12A 1.0000 . ?
C12A C13A 1.54(3) . ?
C8A H8A 0.9500 . ?
C8A C3A 1.43(4) . ?
C3A N5 1.38(3) . ?
C3A C2A 1.49(4) . ?
N5 C5A 1.36(3) . ?
N5 Pd1A 2.10(2) . ?
C5A H5A 0.9500 . ?
C2A C16A 1.36(3) . ?
C2A N7 1.33(3) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.34(3) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.40(3) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.41(3) . ?
C19A N7 1.29(3) . ?
C19A C20A 1.46(4) . ?
N7 Pd1A 2.02(2) . ?
Pd1A C21A 1.96(3) . ?
C21A C20A 1.40(3) . ?
C21A C22A 1.38(3) . ?
C20A C25A 1.30(4) . ?
C25A H25A 0.9500 . ?
C25A C24A 1.50(4) . ?
C24A H24A 0.9500 . ?
C24A C23A 1.42(4) . ?
C23A H23A 0.9500 . ?
C23A C22A 1.37(3) . ?
C22A H22A 0.9500 . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
O1 C72 1.42(4) . ?
O1 C73 1.41(4) . ?
O2 C76 1.42(4) . ?
O2 C77 1.42(4) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C71 C72 1.50(3) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C75 1.56(3) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C78 C77 1.52(3) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.52(3) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
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 N6 C5 C6 176.2(16) . . . . ?
Pd1 N6 C3 C2 0(2) . . . . ?
Pd1 N6 C3 C8 -174.1(13) . . . . ?
Pd1 N8 C2 C3 4(2) . . . . ?
Pd1 N8 C2 C16 -179.2(16) . . . . ?
Pd1 N8 C19 C18 179.1(14) . . . . ?
Pd1 N8 C19 C20 -1(2) . . . . ?
Pd1 C21 C22 C23 -178.1(17) . . . . ?
Pd1 C21 C20 C25 177(2) . . . . ?
Pd1 C21 C20 C19 -1(2) . . . . ?
Pd2 N2 C40 C41 173.1(16) . . . . ?
Pd2 N2 C38 C37 3(2) . . . . ?
Pd2 N2 C38 C43 -172.0(13) . . . . ?
Pd2 N4 C37 C38 7(2) . . . . ?
Pd2 N4 C37 C51 179.6(17) . . . . ?
Pd2 N4 C54 C55 -2(2) . . . . ?
Pd2 N4 C54 C53 179.0(16) . . . . ?
Pd2 C56 C55 C60 -180(2) . . . . ?
Pd2 C56 C55 C54 0(2) . . . . ?
N2 C40 C41 C42 2(3) . . . . ?
N2 C40 C41 C47 -179(2) . . . . ?
N2 C38 C43 C42 -5(3) . . . . ?
C48 C47 C46 C45 -26.5(17) . . . . ?
C48 C47 C46 C49 -146(2) . . . . ?
C48 C47 C46 C50 84(2) . . . . ?
C48 C45 C46 C47 25.7(16) . . . . ?
C48 C45 C46 C49 145(2) . . . . ?
C48 C45 C46 C50 -83(2) . . . . ?
C48 C45 C44 C42 -47(2) . . . . ?
N6 C5 C6 C7 1(3) . . . . ?
N6 C5 C6 C12 -178.4(19) . . . . ?
N6 C3 C2 N8 -3(2) . . . . ?
N6 C3 C2 C16 -179.4(19) . . . . ?
N6 C3 C8 C7 -5(3) . . . . ?
C31 C32 C64 C63 178.3(12) . . . . ?
C34 C33 C61 C62 -177.6(11) . . . . ?
C34 C33 C32 C31 -1.8(16) . . . . ?
C34 C33 C32 C64 179.3(11) . . . . ?
C33 C61 C62 C63 -0.8(18) . . . . ?
C33 C32 C64 C63 -2.8(19) . . . . ?
C61 C33 C32 C31 -179.6(11) . . . . ?
C61 C33 C32 C64 1.5(16) . . . . ?
C61 C62 C63 C64 0(2) . . . . ?
C28 C68 C67 C66 -1.4(19) . . . . ?
C28 C29 C65 C66 -1.2(19) . . . . ?
N4 C37 C38 N2 -6(3) . . . . ?
N4 C37 C38 C43 168.2(19) . . . . ?
N4 C37 C51 C52 4(3) . . . . ?
N4 C54 C53 C52 -2(3) . . . . ?
C30 C29 C65 C66 179.8(12) . . . . ?
C27 C28 C68 C67 -176.6(11) . . . . ?
C27 C28 C29 C30 -3.2(17) . . . . ?
C27 C28 C29 C65 177.8(11) . . . . ?
C7 C6 C12 C11 -46(3) . . . . ?
C7 C6 C12 C13 45(3) . . . . ?
C32 C33 C61 C62 0.2(17) . . . . ?
N8 C2 C16 C17 -2(3) . . . . ?
C68 C28 C29 C30 -179.3(11) . . . . ?
C68 C28 C29 C65 1.7(17) . . . . ?
C68 C67 C66 C65 2(2) . . . . ?
C62 C63 C64 C32 2(2) . . . . ?
C5 N6 C3 C2 -175.8(16) . . . . ?
C5 N6 C3 C8 10(3) . . . . ?
C5 C6 C12 C11 133(2) . . . . ?
C5 C6 C12 C13 -136(2) . . . . ?
C29 C28 C68 C67 -0.4(17) . . . . ?
C29 C65 C66 C67 -1(2) . . . . ?
C40 N2 C38 C37 -175.5(18) . . . . ?
C40 N2 C38 C43 10(3) . . . . ?
C40 C41 C47 C48 -134(2) . . . . ?
C40 C41 C47 C46 133(2) . . . . ?
C6 C7 C8 C3 -3(3) . . . . ?
C6 C7 C9 C10 -3(3) . . . . ?
C6 C12 C11 C10 81.4(19) . . . . ?
C6 C12 C11 C14 -168.6(18) . . . . ?
C6 C12 C11 C15 -41(3) . . . . ?
C6 C12 C13 C10 -84(2) . . . . ?
C42 C41 C47 C48 45(2) . . . . ?
C42 C41 C47 C46 -48(3) . . . . ?
C3 N6 C5 C6 -8(3) . . . . ?
C3 C2 C16 C17 174.5(19) . . . . ?
C37 N4 C54 C55 -178.3(18) . . . . ?
C37 N4 C54 C53 2(3) . . . . ?
C37 C38 C43 C42 -180(2) . . . . ?
C37 C51 C52 C53 -4(3) . . . . ?
C38 N2 C40 C41 -9(3) . . . . ?
C38 C37 C51 C52 177(2) . . . . ?
C57 C56 C55 C60 -3(4) . . . . ?
C57 C56 C55 C54 176.5(18) . . . . ?
C25 C20 C19 C18 2(3) . . . . ?
C25 C20 C19 N8 -177(2) . . . . ?
C25 C24 C23 C22 -4(3) . . . . ?
C56 C57 C58 C59 -1(3) . . . . ?
C56 C55 C54 N4 1(3) . . . . ?
C56 C55 C54 C53 -180(2) . . . . ?
C2 N8 C19 C18 1(3) . . . . ?
C2 N8 C19 C20 -180.0(17) . . . . ?
C2 C3 C8 C7 -178.5(19) . . . . ?
C2 C16 C17 C18 4(3) . . . . ?
C41 C42 C43 C38 0(3) . . . . ?
C41 C42 C44 C45 -2(3) . . . . ?
C41 C47 C46 C45 81.1(19) . . . . ?
C41 C47 C46 C49 -39(3) . . . . ?
C41 C47 C46 C50 -168.2(19) . . . . ?
C60 C59 C58 C57 -4(4) . . . . ?
C60 C55 C54 N4 -179(2) . . . . ?
C60 C55 C54 C53 0(3) . . . . ?
C47 C48 C45 C46 -26.8(18) . . . . ?
C47 C48 C45 C44 85(2) . . . . ?
C21 C22 C23 C24 0(3) . . . . ?
C21 C20 C19 C18 -179(2) . . . . ?
C21 C20 C19 N8 2(3) . . . . ?
C22 C21 C20 C25 -4(3) . . . . ?
C22 C21 C20 C19 177.1(18) . . . . ?
C51 C37 C38 N2 -179(2) . . . . ?
C51 C37 C38 C43 -5(3) . . . . ?
C51 C52 C53 C54 3(4) . . . . ?
C8 C7 C6 C5 4(3) . . . . ?
C8 C7 C6 C12 -176.3(19) . . . . ?
C8 C7 C9 C10 177(2) . . . . ?
C8 C3 C2 N8 171.2(17) . . . . ?
C8 C3 C2 C16 -5(3) . . . . ?
C59 C60 C55 C56 -3(4) . . . . ?
C59 C60 C55 C54 177.7(19) . . . . ?
C55 C60 C59 C58 6(3) . . . . ?
C55 C54 C53 C52 179(2) . . . . ?
C45 C48 C47 C41 -84(2) . . . . ?
C45 C48 C47 C46 25.1(18) . . . . ?
C11 C12 C13 C10 23.6(19) . . . . ?
C11 C10 C9 C7 49(3) . . . . ?
C11 C10 C13 C12 -25.0(19) . . . . ?
C20 C25 C24 C23 4(3) . . . . ?
C20 C21 C22 C23 4(3) . . . . ?
C54 N4 C37 C38 -177.1(18) . . . . ?
C54 N4 C37 C51 -4(3) . . . . ?
C58 C57 C56 Pd2 -178.9(17) . . . . ?
C58 C57 C56 C55 5(3) . . . . ?
C24 C25 C20 C21 0(4) . . . . ?
C24 C25 C20 C19 178.9(19) . . . . ?
C19 C18 C17 C16 -4(3) . . . . ?
C19 N8 C2 C3 -177.4(17) . . . . ?
C19 N8 C2 C16 -1(3) . . . . ?
C9 C7 C6 C5 -176(2) . . . . ?
C9 C7 C6 C12 3(3) . . . . ?
C9 C7 C8 C3 178(2) . . . . ?
C9 C10 C11 C12 -83(2) . . . . ?
C9 C10 C11 C14 165.9(19) . . . . ?
C9 C10 C11 C15 39(3) . . . . ?
C9 C10 C13 C12 85(2) . . . . ?
C46 C45 C44 C42 48(3) . . . . ?
C43 C42 C41 C40 2(3) . . . . ?
C43 C42 C41 C47 -176.8(18) . . . . ?
C43 C42 C44 C45 179.0(19) . . . . ?
C17 C18 C19 N8 2(3) . . . . ?
C17 C18 C19 C20 -177(2) . . . . ?
C44 C42 C41 C40 -177(2) . . . . ?
C44 C42 C41 C47 4(3) . . . . ?
C44 C42 C43 C38 179(2) . . . . ?
C44 C45 C46 C47 -81(2) . . . . ?
C44 C45 C46 C49 38(3) . . . . ?
C44 C45 C46 C50 170(2) . . . . ?
C13 C12 C11 C10 -24.8(18) . . . . ?
C13 C12 C11 C14 85(2) . . . . ?
C13 C12 C11 C15 -147(2) . . . . ?
C13 C10 C11 C12 24.6(17) . . . . ?
C13 C10 C11 C14 -86(2) . . . . ?
C13 C10 C11 C15 147(2) . . . . ?
C13 C10 C9 C7 -46(2) . . . . ?
C57A C56A C55A C60A 4(7) . . . . ?
C57A C56A C55A C54A 174(4) . . . . ?
C57A C58A C59A C60A -8(7) . . . . ?
C56A C57A C58A C59A -3(7) . . . . ?
C56A C55A C60A C59A -14(8) . . . . ?
C56A C55A C54A C53A 172(4) . . . . ?
C56A C55A C54A N3 4(5) . . . . ?
C55A C54A C53A C52A -173(4) . . . . ?
C55A C54A N3 C37A 167(4) . . . . ?
C55A C54A N3 Pd2A -3(4) . . . . ?
C58A C57A C56A C55A 5(6) . . . . ?
C58A C57A C56A Pd2A -178(4) . . . . ?
C58A C59A C60A C55A 14(7) . . . . ?
C60A C55A C54A C53A -15(6) . . . . ?
C60A C55A C54A N3 177(4) . . . . ?
C54A C55A C60A C59A 176(4) . . . . ?
C54A C53A C52A C51A 2(7) . . . . ?
C53A C54A N3 C37A 0(6) . . . . ?
C53A C54A N3 Pd2A -171(3) . . . . ?
C53A C52A C51A C37A 7(7) . . . . ?
C52A C51A C37A N3 -13(6) . . . . ?
C52A C51A C37A C38A 175(4) . . . . ?
C51A C37A N3 C54A 10(6) . . . . ?
C51A C37A N3 Pd2A -179(3) . . . . ?
C51A C37A C38A C43A -11(8) . . . . ?
C51A C37A C38A N1 176(4) . . . . ?
C37A C38A C43A C42A -172(4) . . . . ?
C37A C38A N1 C40A 178(4) . . . . ?
C37A C38A N1 Pd2A -1(5) . . . . ?
N3 C54A C53A C52A -6(6) . . . . ?
N3 C37A C38A C43A 177(4) . . . . ?
N3 C37A C38A N1 4(5) . . . . ?
C38A C37A N3 C54A -176(4) . . . . ?
C38A C37A N3 Pd2A -6(4) . . . . ?
C38A C43A C42A C41A -11(7) . . . . ?
C38A C43A C42A C44A 169(4) . . . . ?
C43A C38A N1 C40A 3(6) . . . . ?
C43A C38A N1 Pd2A -175(3) . . . . ?
C43A C42A C41A C40A 13(5) . . . . ?
C43A C42A C41A C47A -180(3) . . . . ?
C43A C42A C44A C45A 178(4) . . . . ?
C42A C41A C40A N1 -9(6) . . . . ?
C42A C41A C47A C46A -42(4) . . . . ?
C42A C41A C47A C48A 50(4) . . . . ?
C42A C44A C45A C46A 50(5) . . . . ?
C42A C44A C45A C48A -45(4) . . . . ?
C41A C42A C44A C45A -2(5) . . . . ?
C41A C40A N1 C38A 0(7) . . . . ?
C41A C40A N1 Pd2A 179(3) . . . . ?
C41A C47A C48A C45A -88(3) . . . . ?
C40A C41A C47A C46A 122(4) . . . . ?
C40A C41A C47A C48A -145(4) . . . . ?
N1 C38A C43A C42A 1(6) . . . . ?
C44A C42A C41A C40A -167(4) . . . . ?
C44A C42A C41A C47A 0(5) . . . . ?
C44A C45A C46A C50A 172(3) . . . . ?
C44A C45A C46A C49A 35(4) . . . . ?
C44A C45A C46A C47A -79(3) . . . . ?
C44A C45A C48A C47A 87(3) . . . . ?
C45A C46A C47A C41A 75(3) . . . . ?
C45A C46A C47A C48A -27(2) . . . . ?
C46A C45A C48A C47A -27(3) . . . . ?
C46A C47A C48A C45A 25(2) . . . . ?
C50A C46A C47A C41A -172(3) . . . . ?
C50A C46A C47A C48A 86(3) . . . . ?
C49A C46A C47A C41A -41(4) . . . . ?
C49A C46A C47A C48A -142(3) . . . . ?
C47A C41A C40A N1 -175(4) . . . . ?
C48A C45A C46A C50A -84(3) . . . . ?
C48A C45A C46A C49A 140(3) . . . . ?
C48A C45A C46A C47A 26(2) . . . . ?
Pd2A C56A C55A C60A -173(5) . . . . ?
Pd2A C56A C55A C54A -3(5) . . . . ?
C15A C11A C10A C9A 40(4) . . . . ?
C15A C11A C10A C13A 137(3) . . . . ?
C15A C11A C12A C6A -35(4) . . . . ?
C15A C11A C12A C13A -133(4) . . . . ?
C11A C10A C9A C7A 45(5) . . . . ?
C11A C10A C13A C12A -18(3) . . . . ?
C11A C12A C13A C10A 17(3) . . . . ?
C14A C11A C10A C9A 172(3) . . . . ?
C14A C11A C10A C13A -90(4) . . . . ?
C14A C11A C12A C6A -166(3) . . . . ?
C14A C11A C12A C13A 96(3) . . . . ?
C10A C11A C12A C6A 80(3) . . . . ?
C10A C11A C12A C13A -18(3) . . . . ?
C10A C9A C7A C6A 2(5) . . . . ?
C10A C9A C7A C8A 176(4) . . . . ?
C9A C10A C13A C12A 94(3) . . . . ?
C9A C7A C6A C12A 0(5) . . . . ?
C9A C7A C6A C5A -175(4) . . . . ?
C9A C7A C8A C3A 170(4) . . . . ?
C7A C6A C12A C11A -46(4) . . . . ?
C7A C6A C12A C13A 46(4) . . . . ?
C7A C6A C5A N5 -2(6) . . . . ?
C7A C8A C3A N5 10(6) . . . . ?
C7A C8A C3A C2A -173(4) . . . . ?
C6A C7A C8A C3A -16(6) . . . . ?
C6A C12A C13A C10A -92(3) . . . . ?
C12A C11A C10A C9A -80(3) . . . . ?
C12A C11A C10A C13A 18(3) . . . . ?
C12A C6A C5A N5 -177(4) . . . . ?
C8A C7A C6A C12A -174(4) . . . . ?
C8A C7A C6A C5A 11(5) . . . . ?
C8A C3A N5 C5A -1(6) . . . . ?
C8A C3A N5 Pd1A -177(3) . . . . ?
C8A C3A C2A C16A 1(6) . . . . ?
C8A C3A C2A N7 180(4) . . . . ?
C3A N5 C5A C6A -3(6) . . . . ?
C3A C2A C16A C17A 178(4) . . . . ?
C3A C2A N7 C19A -176(3) . . . . ?
C3A C2A N7 Pd1A -1(4) . . . . ?
N5 C3A C2A C16A 177(4) . . . . ?
N5 C3A C2A N7 -4(5) . . . . ?
C5A C6A C12A C11A 128(4) . . . . ?
C5A C6A C12A C13A -140(4) . . . . ?
C2A C3A N5 C5A -179(3) . . . . ?
C2A C3A N5 Pd1A 6(4) . . . . ?
C2A C16A C17A C18A -2(6) . . . . ?
C16A C2A N7 C19A 3(6) . . . . ?
C16A C2A N7 Pd1A 178(3) . . . . ?
C16A C17A C18A C19A 3(7) . . . . ?
C17A C18A C19A N7 0(7) . . . . ?
C17A C18A C19A C20A -177(5) . . . . ?
C18A C19A N7 C2A -3(6) . . . . ?
C18A C19A N7 Pd1A -178(3) . . . . ?
C18A C19A C20A C21A 177(5) . . . . ?
C18A C19A C20A C25A 4(7) . . . . ?
C19A C20A C25A C24A 175(4) . . . . ?
N7 C2A C16A C17A 0(6) . . . . ?
N7 C19A C20A C21A 0(5) . . . . ?
N7 C19A C20A C25A -174(4) . . . . ?
Pd1A N5 C5A C6A 172(3) . . . . ?
Pd1A C21A C20A C19A 0(5) . . . . ?
Pd1A C21A C20A C25A 173(4) . . . . ?
Pd1A C21A C22A C23A -175(4) . . . . ?
C21A C20A C25A C24A 2(7) . . . . ?
C20A C19A N7 C2A 175(3) . . . . ?
C20A C19A N7 Pd1A 0(5) . . . . ?
C20A C21A C22A C23A -1(6) . . . . ?
C20A C25A C24A C23A 0(7) . . . . ?
C25A C24A C23A C22A -2(7) . . . . ?
C24A C23A C22A C21A 3(7) . . . . ?
C22A C21A C20A C19A -175(4) . . . . ?
C22A C21A C20A C25A -1(6) . . . . ?
C13A C10A C9A C7A -50(4) . . . . ?
C72 O1 C73 C74 -176(4) . . . . ?
C76 O2 C77 C78 171(5) . . . . ?
C77 O2 C76 C75 -179(4) . . . . ?
C73 O1 C72 C71 175(4) . . . . ?
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 0.333 0.667 -0.639 452.8 54.4 ?
