#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:24:52 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300874 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/82/7718294.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_7718294
loop_
_publ_author_name
'Wu, Jinrong'
'Lv, Xiaojuan'
'Xue, Zhaoli'
'Wang, Yue'
'Qiu, Fengxian'
'Xue, Songlin'
_publ_section_title
;
 Metal ions control configuration and ¹O₂ generation
 capacity of hexaphyrin(2.1.2.1.2.1) with embedded benzene.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5255
_journal_page_last               5258
_journal_paper_doi               10.1039/d5dt00036j
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C63 H24 Cl F15 N6 Pd2'
_chemical_formula_sum            'C63 H24 Cl F15 N6 Pd2'
_chemical_formula_weight         1398.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-11-17
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-10-21 deposited with the CCDC.	2025-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.689(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.170(2)
_cell_length_b                   28.916(3)
_cell_length_c                   23.167(2)
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      49.64
_cell_measurement_theta_min      2.17
_cell_volume                     11848(2)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX5 V2023.9-2 (Bruker, 2023)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.1211
_diffrn_reflns_av_unetI/netI     0.1534
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            60170
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.151
_diffrn_reflns_theta_min         2.173
_diffrn_source                   MetalJet
_diffrn_source_current           2.86
_diffrn_source_power             0.19937059999999998
_diffrn_source_type              'Liquid Metal source'
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.127
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.5899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1113 before and 0.0677 after correction.
The Ratio of minimum to maximum transmission is 0.7859.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       block
_exptl_crystal_F_000             5504
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.672
_refine_diff_density_min         -1.144
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1567
_refine_ls_number_reflns         21031
_refine_ls_number_restraints     1604
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.1771
_refine_ls_R_factor_gt           0.0802
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1202P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2034
_refine_ls_wR_factor_ref         0.2565
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9024
_reflns_number_total             21031
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00036j2.cif
_cod_data_source_block           231116lu_lgpz144809_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7718293--7718294.cif.
;
_cod_database_code               7718294
_shelx_shelxl_version_number     2019/3
_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   0.708
_shelx_estimated_absorpt_t_min   0.616
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C13(H13), C14(H14), C15(H15), C16(H16), C19(H19), C20(H20),
 C30(H30), C31(H31), C34(H34), C35(H35), C36(H36), C37(H37), C40(H40), C41(H41),
  C51(H51), C52(H52), C55(H55), C56(H56), C57(H57), C58(H58), C61(H61),
 C62(H62), C72(H72), C73(H73), C76(H76), C77(H77), C78(H78), C79(H79), C82(H82),
  C83(H83), C93(H93), C94(H94), C97(H97), C98(H98), C99(H99), C100(H100),
 C103(H103), C104(H104), C114(H114), C115(H115), C118(H118), C119(H119),
 C120(H120), C121(H121), C124(H124), C125(H125)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.01646(4) 0.20113(3) 0.61708(4) 0.0532(2) Uani 1 1 d . . . . .
Pd2 Pd 0.09572(4) 0.29949(3) 0.56261(3) 0.0493(2) Uani 1 1 d . . . . .
Cl1 Cl 0.07867(14) 0.27118(10) 0.65205(11) 0.0521(7) Uani 1 1 d . . . . .
F1 F 0.1492(5) 0.0752(3) 0.5113(3) 0.093(2) Uani 1 1 d . . . . .
F2 F 0.1525(6) 0.0292(3) 0.4148(4) 0.106(3) Uani 1 1 d . . . . .
F3 F 0.0342(7) 0.0309(3) 0.3035(4) 0.130(4) Uani 1 1 d . . . . .
F4 F -0.0924(6) 0.0782(3) 0.2901(4) 0.135(4) Uani 1 1 d . . . . .
F5 F -0.1001(5) 0.1251(3) 0.3892(3) 0.105(3) Uani 1 1 d . . . . .
F6 F 0.2659(5) 0.4358(2) 0.5036(3) 0.088(2) Uani 1 1 d . . . . .
F7 F 0.3198(5) 0.5227(3) 0.5227(4) 0.106(3) Uani 1 1 d . . . . .
F8 F 0.2904(6) 0.5770(3) 0.6064(4) 0.103(3) Uani 1 1 d . . . . .
F9 F 0.2087(5) 0.5446(3) 0.6703(3) 0.083(2) Uani 1 1 d . . . . .
F10 F 0.1592(4) 0.4560(2) 0.6527(3) 0.0713(18) Uani 1 1 d . . . . .
F11 F -0.1182(4) 0.3581(2) 0.4679(2) 0.0679(18) Uani 1 1 d . . . . .
F12 F -0.0774(4) 0.4466(3) 0.4750(3) 0.084(2) Uani 1 1 d . . . . .
F13 F 0.0016(4) 0.4850(3) 0.5870(3) 0.086(2) Uani 1 1 d . . . . .
F14 F 0.0381(4) 0.4359(2) 0.6935(3) 0.075(2) Uani 1 1 d . . . . .
F15 F -0.0041(3) 0.3479(2) 0.6897(2) 0.0597(16) Uani 1 1 d . . . . .
N1 N 0.1032(5) 0.1822(3) 0.5938(4) 0.0483(19) Uani 1 1 d . . . . .
N2 N -0.0344(6) 0.1420(4) 0.5855(4) 0.069(2) Uani 1 1 d . . . . .
N3 N -0.0774(4) 0.2255(3) 0.6283(3) 0.0450(16) Uani 1 1 d . . . . .
N4 N -0.0086(5) 0.2829(3) 0.5028(4) 0.056(2) Uani 1 1 d . . . . .
N5 N 0.1028(6) 0.3393(4) 0.4949(4) 0.066(2) Uani 1 1 d . . . . .
N6 N 0.2000(5) 0.3182(3) 0.6193(3) 0.053(2) Uani 1 1 d . . . . .
C1 C 0.0888(9) 0.0786(5) 0.4572(6) 0.081(3) Uani 1 1 d . . . . .
C2 C 0.0931(11) 0.0540(5) 0.4073(7) 0.094(4) Uani 1 1 d . . . . .
C3 C 0.0329(11) 0.0546(5) 0.3534(7) 0.100(4) Uani 1 1 d . . . . .
C4 C -0.0303(11) 0.0779(5) 0.3446(7) 0.103(4) Uani 1 1 d . . . . .
C5 C -0.0369(9) 0.1026(5) 0.3957(6) 0.084(4) Uani 1 1 d . . . . .
C6 C 0.0253(8) 0.1040(4) 0.4535(6) 0.073(3) Uani 1 1 d . . . . .
C7 C 0.0273(7) 0.1310(4) 0.5089(5) 0.064(2) Uani 1 1 d . . . . .
C8 C -0.0273(7) 0.1203(4) 0.5334(6) 0.067(3) Uani 1 1 d . . . . .
C9 C -0.0769(8) 0.0817(5) 0.5161(6) 0.090(4) Uani 1 1 d . . . . .
H9 H -0.086517 0.061885 0.481221 0.108 Uiso 1 1 calc R U . . .
C10 C -0.1072(8) 0.0792(5) 0.5587(6) 0.090(4) Uani 1 1 d . . . . .
H10 H -0.141063 0.055823 0.560667 0.108 Uiso 1 1 calc R U . . .
C11 C -0.0811(8) 0.1170(5) 0.6012(6) 0.074(3) Uani 1 1 d . . . . .
C12 C -0.0942(8) 0.1218(5) 0.6602(6) 0.075(3) Uani 1 1 d . . . . .
C13 C -0.0944(8) 0.0789(5) 0.6889(6) 0.085(4) Uani 1 1 d . . . . .
H13 H -0.086002 0.051243 0.670451 0.102 Uiso 1 1 calc R U . . .
C14 C -0.1073(9) 0.0770(6) 0.7455(7) 0.094(4) Uani 1 1 d . . . . .
H14 H -0.108073 0.048099 0.764744 0.112 Uiso 1 1 calc R U . . .
C15 C -0.1179(8) 0.1156(5) 0.7706(7) 0.082(3) Uani 1 1 d . . . . .
H15 H -0.127466 0.113751 0.807813 0.099 Uiso 1 1 calc R U . . .
C16 C -0.1160(6) 0.1593(5) 0.7455(5) 0.070(3) Uani 1 1 d . . . . .
H16 H -0.121986 0.186494 0.766194 0.084 Uiso 1 1 calc R U . . .
C17 C -0.1047(7) 0.1622(5) 0.6881(5) 0.066(3) Uani 1 1 d . . . . .
C18 C -0.1113(6) 0.2102(4) 0.6641(5) 0.051(2) Uani 1 1 d . . . . .
C19 C -0.1558(6) 0.2459(4) 0.6757(5) 0.059(3) Uani 1 1 d . . . . .
H19 H -0.186717 0.242812 0.699220 0.071 Uiso 1 1 calc R U . . .
C20 C -0.1461(6) 0.2847(4) 0.6474(5) 0.059(3) Uani 1 1 d . . . . .
H20 H -0.166428 0.314394 0.648799 0.071 Uiso 1 1 calc R U . . .
C21 C -0.0999(6) 0.2723(4) 0.6154(4) 0.047(2) Uani 1 1 d . . . . .
C22 C -0.0775(5) 0.2971(4) 0.5746(4) 0.0440(17) Uani 1 1 d . . . . .
C23 C -0.0622(6) 0.3479(4) 0.5795(4) 0.049(2) Uani 1 1 d . . . . .
C24 C -0.0241(6) 0.3713(4) 0.6345(4) 0.048(2) Uani 1 1 d . . . . .
C25 C -0.0007(6) 0.4161(4) 0.6376(5) 0.059(2) Uani 1 1 d . . . . .
C26 C -0.0179(7) 0.4413(5) 0.5840(6) 0.072(3) Uani 1 1 d . . . . .
C27 C -0.0571(7) 0.4213(4) 0.5287(5) 0.064(3) Uani 1 1 d . . . . .
C28 C -0.0783(6) 0.3751(4) 0.5250(5) 0.057(2) Uani 1 1 d . . . . .
C29 C -0.0627(6) 0.2713(4) 0.5262(4) 0.049(2) Uani 1 1 d . . . . .
C30 C -0.1114(7) 0.2376(4) 0.4899(5) 0.068(3) Uani 1 1 d . . . . .
H30 H -0.152683 0.224089 0.496809 0.082 Uiso 1 1 calc R U . . .
C31 C -0.0884(8) 0.2274(5) 0.4423(6) 0.082(4) Uani 1 1 d . . . . .
H31 H -0.110683 0.205631 0.409674 0.099 Uiso 1 1 calc R U . . .
C32 C -0.0255(7) 0.2554(5) 0.4512(5) 0.068(3) Uani 1 1 d . . . . .
C33 C 0.0084(7) 0.2590(5) 0.4045(5) 0.072(3) Uani 1 1 d . . . . .
C34 C -0.0021(8) 0.2213(5) 0.3629(5) 0.081(3) Uani 1 1 d . . . . .
H34 H -0.022111 0.193136 0.371203 0.097 Uiso 1 1 calc R U . . .
C35 C 0.0156(10) 0.2240(7) 0.3120(7) 0.108(5) Uani 1 1 d . . . . .
H35 H 0.007559 0.197853 0.285429 0.130 Uiso 1 1 calc R U . . .
C36 C 0.0424(10) 0.2604(7) 0.2987(6) 0.109(5) Uani 1 1 d . . . . .
H36 H 0.052561 0.261003 0.261662 0.131 Uiso 1 1 calc R U . . .
C37 C 0.0580(8) 0.3009(6) 0.3374(5) 0.095(4) Uani 1 1 d . . . . .
H37 H 0.078599 0.328005 0.326950 0.114 Uiso 1 1 calc R U . . .
C38 C 0.0412(7) 0.2988(5) 0.3930(5) 0.073(3) Uani 1 1 d . . . . .
C39 C 0.0636(7) 0.3396(5) 0.4306(5) 0.071(3) Uani 1 1 d . . . . .
C40 C 0.0581(7) 0.3853(5) 0.4100(5) 0.077(3) Uani 1 1 d . . . . .
H40 H 0.031258 0.394983 0.368003 0.092 Uiso 1 1 calc R U . . .
C41 C 0.0962(7) 0.4140(5) 0.4580(5) 0.074(3) Uani 1 1 d . . . . .
H41 H 0.102481 0.446476 0.456703 0.089 Uiso 1 1 calc R U . . .
C42 C 0.1256(7) 0.3833(4) 0.5128(5) 0.064(3) Uani 1 1 d . . . . .
C43 C 0.1844(7) 0.3938(4) 0.5698(5) 0.059(2) Uani 1 1 d . . . . .
C44 C 0.2126(7) 0.4430(4) 0.5776(5) 0.061(2) Uani 1 1 d . . . . .
C45 C 0.2531(8) 0.4615(4) 0.5460(5) 0.067(3) Uani 1 1 d . . . . .
C46 C 0.2822(8) 0.5067(5) 0.5551(6) 0.074(3) Uani 1 1 d . . . . .
C47 C 0.2623(8) 0.5332(5) 0.5962(6) 0.073(3) Uani 1 1 d . . . . .
C48 C 0.2223(7) 0.5168(4) 0.6291(5) 0.061(2) Uani 1 1 d . . . . .
C49 C 0.1985(7) 0.4715(4) 0.6193(5) 0.061(2) Uani 1 1 d . . . . .
C50 C 0.2242(6) 0.3636(4) 0.6166(4) 0.053(2) Uani 1 1 d . . . . .
C51 C 0.2944(6) 0.3693(4) 0.6633(5) 0.058(2) Uani 1 1 d . . . . .
H51 H 0.323837 0.396770 0.670612 0.069 Uiso 1 1 calc R U . . .
C52 C 0.3151(6) 0.3306(4) 0.6967(5) 0.061(3) Uani 1 1 d . . . . .
H52 H 0.360796 0.326064 0.732044 0.073 Uiso 1 1 calc R U . . .
C53 C 0.2570(6) 0.2973(4) 0.6705(4) 0.055(2) Uani 1 1 d . . . . .
C54 C 0.2567(6) 0.2532(4) 0.7018(4) 0.052(2) Uani 1 1 d . . . . .
C55 C 0.2996(7) 0.2547(5) 0.7670(5) 0.069(3) Uani 1 1 d . . . . .
H55 H 0.329159 0.281295 0.784921 0.082 Uiso 1 1 calc R U . . .
C56 C 0.2989(7) 0.2178(5) 0.8052(6) 0.070(3) Uani 1 1 d . . . . .
H56 H 0.327126 0.219608 0.848998 0.084 Uiso 1 1 calc R U . . .
C57 C 0.2584(8) 0.1794(5) 0.7803(6) 0.083(4) Uani 1 1 d . . . . .
H57 H 0.259608 0.153604 0.805949 0.099 Uiso 1 1 calc R U . . .
C58 C 0.2163(7) 0.1784(5) 0.7186(5) 0.065(3) Uani 1 1 d . . . . .
H58 H 0.185789 0.151853 0.702238 0.078 Uiso 1 1 calc R U . . .
C59 C 0.2146(6) 0.2138(4) 0.6770(5) 0.059(2) Uani 1 1 d . . . . .
C60 C 0.1712(6) 0.2020(4) 0.6095(5) 0.056(3) Uani 1 1 d . . . . .
C61 C 0.1963(6) 0.2008(4) 0.5616(5) 0.058(3) Uani 1 1 d . . . . .
H61 H 0.241066 0.214532 0.560942 0.069 Uiso 1 1 calc R U . . .
C62 C 0.1436(7) 0.1757(4) 0.5148(5) 0.063(3) Uani 1 1 d . . . . .
H62 H 0.146350 0.168169 0.475818 0.075 Uiso 1 1 calc R U . . .
C63 C 0.0860(7) 0.1632(4) 0.5330(5) 0.057(2) Uani 1 1 d . . . . .
Pd3 Pd 0.54428(5) 0.70726(4) 0.99480(4) 0.0681(3) Uani 1 1 d . . . . .
Pd4 Pd 0.40002(5) 0.79034(4) 0.90838(4) 0.0607(3) Uani 1 1 d . . . . .
Cl2 Cl 0.50151(17) 0.78063(12) 1.00536(13) 0.0710(9) Uani 1 1 d . . . . .
F16 F 0.4789(5) 0.5868(3) 0.8010(4) 0.108(3) Uani 1 1 d . . . . .
F17 F 0.4068(7) 0.5163(4) 0.7300(4) 0.142(4) Uani 1 1 d . . . . .
F18 F 0.2968(7) 0.4699(4) 0.7553(4) 0.169(5) Uani 1 1 d . . . . .
F19 F 0.2620(6) 0.4965(4) 0.8524(5) 0.157(4) Uani 1 1 d . . . . .
F20 F 0.3412(6) 0.5638(4) 0.9287(4) 0.125(3) Uani 1 1 d . . . . .
F21 F 0.5191(5) 0.8315(3) 0.8018(3) 0.101(3) Uani 1 1 d . . . . .
F22 F 0.4858(6) 0.9179(4) 0.7749(4) 0.132(3) Uani 1 1 d . . . . .
F23 F 0.5175(7) 0.9830(4) 0.8687(5) 0.143(4) Uani 1 1 d . . . . .
F24 F 0.5796(6) 0.9533(3) 0.9893(4) 0.130(3) Uani 1 1 d . . . . .
F25 F 0.6143(4) 0.8654(3) 1.0173(3) 0.089(2) Uani 1 1 d . . . . .
F26 F 0.3938(5) 0.9586(4) 0.9005(5) 0.143(4) Uani 1 1 d . . . . .
F27 F 0.3474(7) 1.0477(4) 0.8833(5) 0.158(4) Uani 1 1 d . . . . .
F28 F 0.1989(6) 1.0676(3) 0.8489(4) 0.124(3) Uani 1 1 d . . . . .
F29 F 0.0956(6) 0.9991(4) 0.8263(5) 0.136(3) Uani 1 1 d . . . . .
F30 F 0.1440(4) 0.9106(3) 0.8395(4) 0.100(2) Uani 1 1 d . . . . .
N7 N 0.4382(6) 0.6814(4) 0.9727(4) 0.072(3) Uani 1 1 d . . . . .
N8 N 0.5789(6) 0.6443(4) 0.9861(5) 0.079(3) Uani 1 1 d . . . . .
N9 N 0.6459(5) 0.7354(4) 1.0021(4) 0.064(2) Uani 1 1 d . . . . .
N10 N 0.4600(5) 0.7637(4) 0.8592(4) 0.060(2) Uani 1 1 d . . . . .
N11 N 0.3256(5) 0.8149(4) 0.8295(4) 0.065(2) Uani 1 1 d . . . . .
N12 N 0.3380(5) 0.8164(4) 0.9545(4) 0.059(2) Uani 1 1 d . . . . .
C64 C 0.4258(10) 0.5642(6) 0.8171(7) 0.101(4) Uani 1 1 d . . . . .
C65 C 0.3840(11) 0.5277(6) 0.7769(7) 0.111(4) Uani 1 1 d . . . . .
C66 C 0.3355(12) 0.5063(7) 0.7931(8) 0.122(5) Uani 1 1 d . . . . .
C67 C 0.3155(11) 0.5185(6) 0.8404(8) 0.116(4) Uani 1 1 d . . . . .
C68 C 0.3585(9) 0.5537(6) 0.8802(7) 0.100(4) Uani 1 1 d . . . . .
C69 C 0.4126(8) 0.5784(5) 0.8669(6) 0.090(3) Uani 1 1 d . . . . .
C70 C 0.4544(7) 0.6177(5) 0.9083(6) 0.080(3) Uani 1 1 d . . . . .
C71 C 0.5314(8) 0.6128(6) 0.9415(6) 0.095(4) Uani 1 1 d . . . . .
C72 C 0.5745(8) 0.5743(6) 0.9428(7) 0.100(5) Uani 1 1 d . . . . .
H72 H 0.557808 0.547799 0.916906 0.120 Uiso 1 1 calc R U . . .
C73 C 0.6477(9) 0.5809(6) 0.9893(7) 0.117(6) Uani 1 1 d . . . . .
H73 H 0.689063 0.559970 1.001273 0.141 Uiso 1 1 calc R U . . .
C74 C 0.6459(8) 0.6257(6) 1.0142(7) 0.097(5) Uani 1 1 d . . . . .
C75 C 0.7062(8) 0.6425(6) 1.0748(6) 0.088(4) Uani 1 1 d . . . . .
C76 C 0.7366(8) 0.6066(6) 1.1162(6) 0.100(4) Uani 1 1 d . . . . .
H76 H 0.719546 0.575853 1.104791 0.120 Uiso 1 1 calc R U . . .
C77 C 0.7943(10) 0.6161(7) 1.1766(7) 0.120(6) Uani 1 1 d . . . . .
H77 H 0.814698 0.591765 1.205802 0.144 Uiso 1 1 calc R U . . .
C78 C 0.8199(8) 0.6607(6) 1.1919(7) 0.099(4) Uani 1 1 d . . . . .
H78 H 0.855676 0.667670 1.232612 0.119 Uiso 1 1 calc R U . . .
C79 C 0.7932(7) 0.6952(5) 1.1475(6) 0.080(3) Uani 1 1 d . . . . .
H79 H 0.814903 0.725181 1.157389 0.096 Uiso 1 1 calc R U . . .
C80 C 0.7351(7) 0.6881(5) 1.0881(6) 0.079(3) Uani 1 1 d . . . . .
C81 C 0.7158(7) 0.7279(5) 1.0468(5) 0.068(3) Uani 1 1 d . . . . .
C82 C 0.7617(7) 0.7645(5) 1.0480(5) 0.076(3) Uani 1 1 d . . . . .
H82 H 0.813309 0.767554 1.075348 0.091 Uiso 1 1 calc R U . . .
C83 C 0.7220(6) 0.7956(5) 1.0043(5) 0.071(3) Uani 1 1 d . . . . .
H83 H 0.740900 0.823797 0.995104 0.085 Uiso 1 1 calc R U . . .
C84 C 0.6471(7) 0.7789(5) 0.9745(6) 0.073(3) Uani 1 1 d . . . . .
C85 C 0.5864(7) 0.7927(5) 0.9245(5) 0.071(2) Uani 1 1 d . . . . .
C86 C 0.5688(6) 0.8429(5) 0.9111(5) 0.066(2) Uani 1 1 d . . . . .
C87 C 0.5334(7) 0.8598(6) 0.8500(5) 0.073(3) Uani 1 1 d . . . . .
C88 C 0.5170(9) 0.9042(7) 0.8353(7) 0.101(4) Uani 1 1 d . . . . .
C89 C 0.5333(10) 0.9378(7) 0.8819(8) 0.110(5) Uani 1 1 d . . . . .
C90 C 0.5637(8) 0.9220(6) 0.9416(7) 0.085(3) Uani 1 1 d . . . . .
C91 C 0.5844(7) 0.8793(5) 0.9591(6) 0.070(3) Uani 1 1 d . . . . .
C92 C 0.5384(7) 0.7604(5) 0.8860(5) 0.071(3) Uani 1 1 d . . . . .
C93 C 0.5605(7) 0.7220(5) 0.8622(6) 0.073(3) Uani 1 1 d . . . . .
H93 H 0.610909 0.711348 0.873382 0.087 Uiso 1 1 calc R U . . .
C94 C 0.4954(7) 0.7016(5) 0.8185(6) 0.082(4) Uani 1 1 d . . . . .
H94 H 0.494299 0.675334 0.793597 0.099 Uiso 1 1 calc R U . . .
C95 C 0.4334(6) 0.7258(5) 0.8175(5) 0.062(3) Uani 1 1 d . . . . .
C96 C 0.3549(7) 0.7203(5) 0.7742(5) 0.065(3) Uani 1 1 d . . . . .
C97 C 0.3372(7) 0.6758(5) 0.7489(5) 0.068(3) Uani 1 1 d . . . . .
H97 H 0.372071 0.651520 0.767719 0.082 Uiso 1 1 calc R U . . .
C98 C 0.2722(7) 0.6651(5) 0.6981(5) 0.076(3) Uani 1 1 d . . . . .
H98 H 0.263331 0.634634 0.681456 0.091 Uiso 1 1 calc R U . . .
C99 C 0.2210(7) 0.6994(5) 0.6725(6) 0.082(4) Uani 1 1 d . . . . .
H99 H 0.174761 0.693301 0.638313 0.099 Uiso 1 1 calc R U . . .
C100 C 0.2376(7) 0.7430(5) 0.6973(6) 0.086(4) Uani 1 1 d . . . . .
H100 H 0.202416 0.767177 0.679137 0.103 Uiso 1 1 calc R U . . .
C101 C 0.3031(7) 0.7530(5) 0.7475(5) 0.065(3) Uani 1 1 d . . . . .
C102 C 0.3086(6) 0.8018(5) 0.7683(5) 0.060(2) Uani 1 1 d . . . . .
C103 C 0.2810(8) 0.8418(5) 0.7290(6) 0.080(4) Uani 1 1 d . . . . .
H103 H 0.263021 0.842116 0.684633 0.096 Uiso 1 1 calc R U . . .
C104 C 0.2851(7) 0.8791(5) 0.7662(5) 0.077(3) Uani 1 1 d . . . . .
H104 H 0.276251 0.910469 0.753293 0.092 Uiso 1 1 calc R U . . .
C105 C 0.3048(7) 0.8621(5) 0.8277(5) 0.066(3) Uani 1 1 d . . . . .
C106 C 0.2959(7) 0.8812(5) 0.8796(5) 0.066(2) Uani 1 1 d . . . . .
C107 C 0.2682(8) 0.9308(5) 0.8715(5) 0.072(3) Uani 1 1 d . . . . .
C108 C 0.3198(9) 0.9672(6) 0.8840(6) 0.086(3) Uani 1 1 d . . . . .
C109 C 0.2968(11) 1.0130(6) 0.8733(7) 0.104(4) Uani 1 1 d . . . . .
C110 C 0.2220(11) 1.0225(6) 0.8580(6) 0.090(3) Uani 1 1 d . . . . .
C111 C 0.1703(11) 0.9897(6) 0.8477(7) 0.098(4) Uani 1 1 d . . . . .
C112 C 0.1967(8) 0.9453(5) 0.8522(6) 0.078(3) Uani 1 1 d . . . . .
C113 C 0.3024(6) 0.8581(5) 0.9318(5) 0.059(2) Uani 1 1 d . . . . .
C114 C 0.2652(7) 0.8710(5) 0.9748(5) 0.070(3) Uani 1 1 d . . . . .
H114 H 0.236686 0.898278 0.972873 0.084 Uiso 1 1 calc R U . . .
C115 C 0.2797(7) 0.8365(5) 1.0174(6) 0.080(3) Uani 1 1 d . . . . .
H115 H 0.260654 0.834842 1.049610 0.096 Uiso 1 1 calc R U . . .
C116 C 0.3273(7) 0.8034(5) 1.0068(5) 0.071(3) Uani 1 1 d . . . . .
C117 C 0.3642(7) 0.7675(5) 1.0516(5) 0.073(3) Uani 1 1 d . . . . .
C118 C 0.3821(8) 0.7802(7) 1.1141(6) 0.109(5) Uani 1 1 d . . . . .
H118 H 0.365090 0.808905 1.123958 0.130 Uiso 1 1 calc R U . . .
C119 C 0.4250(10) 0.7502(8) 1.1615(7) 0.131(6) Uani 1 1 d . . . . .
H119 H 0.434838 0.758932 1.203502 0.158 Uiso 1 1 calc R U . . .
C120 C 0.4526(8) 0.7113(7) 1.1524(6) 0.110(5) Uani 1 1 d . . . . .
H120 H 0.483601 0.693195 1.187090 0.133 Uiso 1 1 calc R U . . .
C121 C 0.4366(9) 0.6959(6) 1.0916(6) 0.105(5) Uani 1 1 d . . . . .
H121 H 0.454671 0.666797 1.084450 0.126 Uiso 1 1 calc R U . . .
C122 C 0.3929(7) 0.7245(6) 1.0405(5) 0.078(3) Uani 1 1 d . . . . .
C123 C 0.3804(7) 0.7030(5) 0.9807(5) 0.078(3) Uani 1 1 d . . . . .
C124 C 0.3124(7) 0.6900(5) 0.9305(5) 0.070(3) Uani 1 1 d . . . . .
H124 H 0.263241 0.701460 0.922924 0.084 Uiso 1 1 calc R U . . .
C125 C 0.3307(7) 0.6579(5) 0.8949(5) 0.077(3) Uani 1 1 d . . . . .
H125 H 0.296238 0.643105 0.858390 0.092 Uiso 1 1 calc R U . . .
C126 C 0.4091(7) 0.6507(5) 0.9218(5) 0.069(3) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.0375 3.1039 '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 Cl1 88.0(3) . . ?
N1 Pd1 N3 171.4(3) . . ?
N2 Pd1 Cl1 178.1(3) . . ?
N2 Pd1 N1 90.4(4) . . ?
N2 Pd1 N3 90.7(4) . . ?
N3 Pd1 Cl1 90.8(2) . . ?
N4 Pd2 Cl1 94.8(2) . . ?
N5 Pd2 Cl1 164.7(3) . . ?
N5 Pd2 N4 87.0(4) . . ?
N5 Pd2 N6 90.4(4) . . ?
N6 Pd2 Cl1 87.7(2) . . ?
N6 Pd2 N4 177.4(4) . . ?
Pd1 Cl1 Pd2 102.79(10) . . ?
C60 N1 Pd1 128.9(7) . . ?
C60 N1 C63 105.3(8) . . ?
C63 N1 Pd1 118.0(7) . . ?
C8 N2 Pd1 120.5(8) . . ?
C11 N2 Pd1 132.3(9) . . ?
C11 N2 C8 107.0(10) . . ?
C18 N3 Pd1 129.8(7) . . ?
C18 N3 C21 105.8(9) . . ?
C21 N3 Pd1 121.0(7) . . ?
C29 N4 Pd2 119.1(6) . . ?
C32 N4 Pd2 125.5(7) . . ?
C32 N4 C29 104.0(9) . . ?
C39 N5 Pd2 132.5(9) . . ?
C42 N5 Pd2 114.5(7) . . ?
C42 N5 C39 107.4(10) . . ?
C50 N6 Pd2 119.2(7) . . ?
C53 N6 Pd2 134.1(8) . . ?
C53 N6 C50 106.1(9) . . ?
F1 C1 C2 115.6(14) . . ?
F1 C1 C6 121.0(12) . . ?
C2 C1 C6 123.3(14) . . ?
F2 C2 C1 120.2(15) . . ?
F2 C2 C3 121.9(14) . . ?
C3 C2 C1 117.8(17) . . ?
C2 C3 F3 120.0(17) . . ?
C4 C3 F3 116.2(15) . . ?
C4 C3 C2 123.8(15) . . ?
F4 C4 C5 116.2(16) . . ?
C3 C4 F4 124.2(14) . . ?
C3 C4 C5 119.5(15) . . ?
F5 C5 C4 121.2(13) . . ?
F5 C5 C6 119.5(12) . . ?
C6 C5 C4 119.3(15) . . ?
C1 C6 C5 116.1(12) . . ?
C1 C6 C7 119.4(12) . . ?
C5 C6 C7 124.5(13) . . ?
C8 C7 C6 117.1(11) . . ?
C63 C7 C6 116.3(11) . . ?
C63 C7 C8 126.5(11) . . ?
N2 C8 C9 108.4(12) . . ?
C7 C8 N2 125.4(11) . . ?
C7 C8 C9 125.6(12) . . ?
C8 C9 H9 127.1 . . ?
C10 C9 C8 105.7(13) . . ?
C10 C9 H9 127.1 . . ?
C9 C10 H10 125.3 . . ?
C9 C10 C11 109.4(14) . . ?
C11 C10 H10 125.3 . . ?
N2 C11 C10 109.2(12) . . ?
N2 C11 C12 125.5(12) . . ?
C10 C11 C12 124.4(13) . . ?
C13 C12 C11 112.6(13) . . ?
C17 C12 C11 127.7(12) . . ?
C17 C12 C13 119.7(12) . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.2(14) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 119.1(14) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 H15 118.2 . . ?
C14 C15 C16 123.6(14) . . ?
C16 C15 H15 118.2 . . ?
C15 C16 H16 120.8 . . ?
C15 C16 C17 118.5(13) . . ?
C17 C16 H16 120.8 . . ?
C12 C17 C16 119.0(12) . . ?
C12 C17 C18 128.4(11) . . ?
C16 C17 C18 112.4(11) . . ?
N3 C18 C17 124.2(10) . . ?
N3 C18 C19 110.6(10) . . ?
C19 C18 C17 125.2(10) . . ?
C18 C19 H19 126.2 . . ?
C20 C19 C18 107.7(10) . . ?
C20 C19 H19 126.2 . . ?
C19 C20 H20 126.9 . . ?
C19 C20 C21 106.2(11) . . ?
C21 C20 H20 126.9 . . ?
C20 C21 N3 109.5(10) . . ?
C22 C21 N3 119.5(9) . . ?
C22 C21 C20 130.9(11) . . ?
C21 C22 C23 124.2(9) . . ?
C21 C22 C29 117.6(10) . . ?
C29 C22 C23 118.0(9) . . ?
C24 C23 C22 125.0(9) . . ?
C24 C23 C28 114.0(11) . . ?
C28 C23 C22 120.5(9) . . ?
F15 C24 C23 118.7(10) . . ?
F15 C24 C25 116.9(9) . . ?
C25 C24 C23 124.2(10) . . ?
F14 C25 C24 120.2(10) . . ?
F14 C25 C26 119.9(12) . . ?
C26 C25 C24 119.9(11) . . ?
F13 C26 C25 120.0(11) . . ?
F13 C26 C27 120.7(11) . . ?
C27 C26 C25 119.3(13) . . ?
F12 C27 C28 119.0(10) . . ?
C26 C27 F12 119.8(12) . . ?
C26 C27 C28 121.2(11) . . ?
F11 C28 C23 121.4(11) . . ?
F11 C28 C27 117.2(9) . . ?
C27 C28 C23 121.3(10) . . ?
N4 C29 C22 125.1(10) . . ?
N4 C29 C30 111.3(10) . . ?
C30 C29 C22 122.6(10) . . ?
C29 C30 H30 126.6 . . ?
C31 C30 C29 106.8(12) . . ?
C31 C30 H30 126.6 . . ?
C30 C31 H31 126.7 . . ?
C30 C31 C32 106.5(11) . . ?
C32 C31 H31 126.7 . . ?
N4 C32 C31 111.4(11) . . ?
N4 C32 C33 125.6(12) . . ?
C31 C32 C33 122.3(11) . . ?
C34 C33 C32 117.4(14) . . ?
C38 C33 C32 124.3(12) . . ?
C38 C33 C34 117.7(12) . . ?
C33 C34 H34 119.0 . . ?
C35 C34 C33 122.0(16) . . ?
C35 C34 H34 119.0 . . ?
C34 C35 H35 119.1 . . ?
C36 C35 C34 121.8(18) . . ?
C36 C35 H35 119.1 . . ?
C35 C36 H36 118.9 . . ?
C35 C36 C37 122.3(14) . . ?
C37 C36 H36 118.9 . . ?
C36 C37 H37 121.3 . . ?
C36 C37 C38 117.3(15) . . ?
C38 C37 H37 121.3 . . ?
C33 C38 C37 118.7(13) . . ?
C33 C38 C39 128.3(11) . . ?
C39 C38 C37 113.0(14) . . ?
N5 C39 C38 124.1(12) . . ?
N5 C39 C40 108.1(11) . . ?
C40 C39 C38 127.4(11) . . ?
C39 C40 H40 124.7 . . ?
C41 C40 C39 110.7(11) . . ?
C41 C40 H40 124.7 . . ?
C40 C41 H41 127.9 . . ?
C40 C41 C42 104.3(13) . . ?
C42 C41 H41 127.9 . . ?
N5 C42 C41 109.4(10) . . ?
N5 C42 C43 122.5(10) . . ?
C43 C42 C41 125.8(12) . . ?
C42 C43 C44 116.1(10) . . ?
C50 C43 C42 127.3(12) . . ?
C50 C43 C44 116.3(10) . . ?
C45 C44 C43 123.9(11) . . ?
C45 C44 C49 116.7(12) . . ?
C49 C44 C43 119.4(11) . . ?
F6 C45 C44 118.9(12) . . ?
F6 C45 C46 117.1(11) . . ?
C44 C45 C46 124.0(12) . . ?
F7 C46 C45 121.1(12) . . ?
F7 C46 C47 123.9(12) . . ?
C47 C46 C45 114.8(11) . . ?
F8 C47 C46 116.0(11) . . ?
C48 C47 F8 120.0(12) . . ?
C48 C47 C46 123.8(13) . . ?
F9 C48 C47 119.5(12) . . ?
F9 C48 C49 122.9(11) . . ?
C47 C48 C49 117.6(12) . . ?
F10 C49 C44 120.6(11) . . ?
F10 C49 C48 116.5(11) . . ?
C44 C49 C48 122.9(11) . . ?
C43 C50 N6 122.7(10) . . ?
C51 C50 N6 108.6(10) . . ?
C51 C50 C43 128.4(12) . . ?
C50 C51 H51 125.2 . . ?
C52 C51 C50 109.7(11) . . ?
C52 C51 H51 125.2 . . ?
C51 C52 H52 125.9 . . ?
C51 C52 C53 108.3(10) . . ?
C53 C52 H52 125.9 . . ?
N6 C53 C52 107.3(10) . . ?
N6 C53 C54 129.9(10) . . ?
C52 C53 C54 122.0(9) . . ?
C55 C54 C53 112.9(10) . . ?
C59 C54 C53 128.5(9) . . ?
C59 C54 C55 118.1(10) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 C54 120.8(12) . . ?
C56 C55 H55 119.6 . . ?
C55 C56 H56 119.9 . . ?
C57 C56 C55 120.3(12) . . ?
C57 C56 H56 119.9 . . ?
C56 C57 H57 120.5 . . ?
C58 C57 C56 119.0(13) . . ?
C58 C57 H57 120.5 . . ?
C57 C58 H58 118.0 . . ?
C57 C58 C59 124.1(13) . . ?
C59 C58 H58 118.0 . . ?
C54 C59 C58 117.6(10) . . ?
C54 C59 C60 128.2(10) . . ?
C58 C59 C60 114.0(11) . . ?
N1 C60 C59 118.2(9) . . ?
N1 C60 C61 112.2(10) . . ?
C61 C60 C59 128.5(10) . . ?
C60 C61 H61 127.2 . . ?
C62 C61 C60 105.7(11) . . ?
C62 C61 H61 127.2 . . ?
C61 C62 H62 125.3 . . ?
C61 C62 C63 109.3(10) . . ?
C63 C62 H62 125.3 . . ?
C7 C63 N1 119.7(10) . . ?
C62 C63 N1 107.2(10) . . ?
C62 C63 C7 132.0(11) . . ?
N7 Pd3 Cl2 90.2(3) . . ?
N7 Pd3 N9 170.8(4) . . ?
N8 Pd3 Cl2 178.8(4) . . ?
N8 Pd3 N7 88.8(5) . . ?
N8 Pd3 N9 91.6(4) . . ?
N9 Pd3 Cl2 89.5(3) . . ?
N10 Pd4 Cl2 92.9(3) . . ?
N11 Pd4 Cl2 165.1(3) . . ?
N11 Pd4 N10 88.9(4) . . ?
N11 Pd4 N12 89.6(4) . . ?
N12 Pd4 Cl2 88.8(3) . . ?
N12 Pd4 N10 178.3(3) . . ?
Pd3 Cl2 Pd4 101.77(12) . . ?
C123 N7 Pd3 126.2(10) . . ?
C123 N7 C126 109.1(10) . . ?
C126 N7 Pd3 118.4(8) . . ?
C71 N8 Pd3 121.4(9) . . ?
C74 N8 Pd3 129.2(10) . . ?
C74 N8 C71 109.2(12) . . ?
C81 N9 Pd3 128.5(9) . . ?
C81 N9 C84 107.7(11) . . ?
C84 N9 Pd3 119.6(8) . . ?
C92 N10 Pd4 121.2(8) . . ?
C92 N10 C95 107.1(10) . . ?
C95 N10 Pd4 122.4(7) . . ?
C102 N11 Pd4 131.0(9) . . ?
C102 N11 C105 106.4(10) . . ?
C105 N11 Pd4 117.9(7) . . ?
C113 N12 Pd4 115.2(7) . . ?
C116 N12 Pd4 133.6(9) . . ?
C116 N12 C113 111.0(10) . . ?
F16 C64 C65 117.4(16) . . ?
C69 C64 F16 119.6(15) . . ?
C69 C64 C65 122.9(19) . . ?
F17 C65 C64 115.4(19) . . ?
C66 C65 F17 127.4(19) . . ?
C66 C65 C64 116.7(19) . . ?
C65 C66 F18 117(2) . . ?
C65 C66 C67 125(2) . . ?
C67 C66 F18 118(2) . . ?
F19 C67 C66 122.2(19) . . ?
F19 C67 C68 121(2) . . ?
C66 C67 C68 117(2) . . ?
F20 C68 C67 116.2(18) . . ?
F20 C68 C69 122.0(15) . . ?
C69 C68 C67 121.7(19) . . ?
C64 C69 C68 116.1(16) . . ?
C64 C69 C70 123.3(16) . . ?
C68 C69 C70 120.5(15) . . ?
C71 C70 C69 117.9(14) . . ?
C71 C70 C126 124.5(13) . . ?
C126 C70 C69 115.5(12) . . ?
C70 C71 N8 125.9(14) . . ?
C70 C71 C72 126.7(15) . . ?
C72 C71 N8 107.0(12) . . ?
C71 C72 H72 125.7 . . ?
C71 C72 C73 108.6(14) . . ?
C73 C72 H72 125.7 . . ?
C72 C73 H73 127.5 . . ?
C72 C73 C74 105.0(14) . . ?
C74 C73 H73 127.5 . . ?
N8 C74 C73 110.1(13) . . ?
N8 C74 C75 125.4(14) . . ?
C73 C74 C75 122.6(13) . . ?
C76 C75 C74 111.7(14) . . ?
C76 C75 C80 121.5(13) . . ?
C80 C75 C74 126.6(14) . . ?
C75 C76 H76 120.2 . . ?
C75 C76 C77 119.6(16) . . ?
C77 C76 H76 120.2 . . ?
C76 C77 H77 120.2 . . ?
C78 C77 C76 119.6(16) . . ?
C78 C77 H77 120.2 . . ?
C77 C78 H78 120.3 . . ?
C77 C78 C79 119.5(14) . . ?
C79 C78 H78 120.3 . . ?
C78 C79 H79 118.5 . . ?
C78 C79 C80 123.1(15) . . ?
C80 C79 H79 118.5 . . ?
C75 C80 C81 127.9(12) . . ?
C79 C80 C75 116.3(14) . . ?
C79 C80 C81 115.6(14) . . ?
N9 C81 C80 123.9(13) . . ?
N9 C81 C82 109.2(13) . . ?
C82 C81 C80 126.9(12) . . ?
C81 C82 H82 125.5 . . ?
C83 C82 C81 109.0(12) . . ?
C83 C82 H82 125.5 . . ?
C82 C83 H83 125.9 . . ?
C82 C83 C84 108.2(13) . . ?
C84 C83 H83 125.9 . . ?
N9 C84 C83 105.8(12) . . ?
C85 C84 N9 119.5(12) . . ?
C85 C84 C83 134.0(14) . . ?
C84 C85 C86 121.1(12) . . ?
C84 C85 C92 119.9(14) . . ?
C92 C85 C86 119.0(12) . . ?
C87 C86 C85 122.1(12) . . ?
C87 C86 C91 113.1(14) . . ?
C91 C86 C85 124.8(11) . . ?
F21 C87 C86 120.0(14) . . ?
F21 C87 C88 115.2(13) . . ?
C88 C87 C86 124.6(15) . . ?
F22 C88 C89 118.2(18) . . ?
C87 C88 F22 121.0(16) . . ?
C87 C88 C89 120.9(16) . . ?
F23 C89 C88 122.5(16) . . ?
F23 C89 C90 121.8(17) . . ?
C90 C89 C88 115.7(18) . . ?
C89 C90 F24 118.4(16) . . ?
C91 C90 F24 115.3(14) . . ?
C91 C90 C89 126.1(16) . . ?
F25 C91 C86 116.1(13) . . ?
F25 C91 C90 124.5(13) . . ?
C90 C91 C86 119.3(13) . . ?
C85 C92 N10 125.6(13) . . ?
C85 C92 C93 125.2(12) . . ?
C93 C92 N10 108.8(11) . . ?
C92 C93 H93 126.2 . . ?
C92 C93 C94 107.6(12) . . ?
C94 C93 H93 126.2 . . ?
C93 C94 H94 125.6 . . ?
C95 C94 C93 108.8(12) . . ?
C95 C94 H94 125.6 . . ?
N10 C95 C96 123.9(11) . . ?
C94 C95 N10 107.5(10) . . ?
C94 C95 C96 127.7(12) . . ?
C97 C96 C95 114.1(12) . . ?
C101 C96 C95 128.6(13) . . ?
C101 C96 C97 116.1(11) . . ?
C96 C97 H97 118.1 . . ?
C98 C97 C96 123.8(13) . . ?
C98 C97 H97 118.1 . . ?
C97 C98 H98 120.9 . . ?
C99 C98 C97 118.1(14) . . ?
C99 C98 H98 120.9 . . ?
C98 C99 H99 120.8 . . ?
C98 C99 C100 118.4(12) . . ?
C100 C99 H99 120.8 . . ?
C99 C100 H100 118.8 . . ?
C99 C100 C101 122.5(14) . . ?
C101 C100 H100 118.8 . . ?
C96 C101 C100 121.1(13) . . ?
C96 C101 C102 125.2(11) . . ?
C100 C101 C102 113.7(12) . . ?
N11 C102 C101 123.6(11) . . ?
N11 C102 C103 108.3(11) . . ?
C103 C102 C101 126.6(10) . . ?
C102 C103 H103 125.7 . . ?
C104 C103 C102 108.5(11) . . ?
C104 C103 H103 125.7 . . ?
C103 C104 H104 126.6 . . ?
C103 C104 C105 106.9(13) . . ?
C105 C104 H104 126.6 . . ?
C104 C105 N11 109.0(10) . . ?
C106 C105 N11 118.9(11) . . ?
C106 C105 C104 131.2(13) . . ?
C105 C106 C107 114.9(11) . . ?
C113 C106 C105 125.5(13) . . ?
C113 C106 C107 119.2(11) . . ?
C108 C107 C106 120.1(13) . . ?
C112 C107 C106 127.1(13) . . ?
C112 C107 C108 112.8(15) . . ?
F26 C108 C107 120.3(15) . . ?
F26 C108 C109 117.1(15) . . ?
C109 C108 C107 122.2(16) . . ?
F27 C109 C108 121.5(18) . . ?
F27 C109 C110 120.3(18) . . ?
C110 C109 C108 117.9(17) . . ?
C109 C110 F28 118.5(17) . . ?
C111 C110 F28 118.8(18) . . ?
C111 C110 C109 122.5(18) . . ?
F29 C111 C112 121.7(17) . . ?
C110 C111 F29 122.3(17) . . ?
C110 C111 C112 115.5(18) . . ?
C107 C112 F30 114.8(14) . . ?
C107 C112 C111 128.4(16) . . ?
C111 C112 F30 116.7(14) . . ?
N12 C113 C114 105.0(10) . . ?
C106 C113 N12 129.5(11) . . ?
C106 C113 C114 125.3(13) . . ?
C113 C114 H114 126.7 . . ?
C115 C114 C113 106.7(12) . . ?
C115 C114 H114 126.7 . . ?
C114 C115 H115 125.1 . . ?
C114 C115 C116 109.7(11) . . ?
C116 C115 H115 125.1 . . ?
N12 C116 C115 107.5(12) . . ?
N12 C116 C117 129.7(12) . . ?
C115 C116 C117 122.2(11) . . ?
C118 C117 C116 114.1(14) . . ?
C118 C117 C122 117.3(13) . . ?
C122 C117 C116 128.0(11) . . ?
C117 C118 H118 120.5 . . ?
C119 C118 C117 119.0(17) . . ?
C119 C118 H118 120.5 . . ?
C118 C119 H119 117.7 . . ?
C120 C119 C118 124.6(15) . . ?
C120 C119 H119 117.7 . . ?
C119 C120 H120 120.1 . . ?
C119 C120 C121 119.8(15) . . ?
C121 C120 H120 120.1 . . ?
C120 C121 H121 120.4 . . ?
C120 C121 C122 119.2(16) . . ?
C122 C121 H121 120.4 . . ?
C117 C122 C123 127.8(12) . . ?
C121 C122 C117 120.1(13) . . ?
C121 C122 C123 112.0(14) . . ?
N7 C123 C122 119.2(11) . . ?
N7 C123 C124 107.9(12) . . ?
C124 C123 C122 131.0(13) . . ?
C123 C124 H124 126.1 . . ?
C125 C124 C123 107.8(12) . . ?
C125 C124 H124 126.1 . . ?
C124 C125 H125 126.0 . . ?
C124 C125 C126 108.1(12) . . ?
C126 C125 H125 126.0 . . ?
C70 C126 N7 122.4(11) . . ?
C125 C126 N7 106.8(12) . . ?
C125 C126 C70 130.6(13) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Cl1 2.332(3) . ?
Pd1 N1 2.012(8) . ?
Pd1 N2 1.964(10) . ?
Pd1 N3 2.041(8) . ?
Pd2 Cl1 2.365(3) . ?
Pd2 N4 2.003(9) . ?
Pd2 N5 1.991(9) . ?
Pd2 N6 1.997(9) . ?
F1 C1 1.342(14) . ?
F2 C2 1.299(17) . ?
F3 C3 1.353(15) . ?
F4 C4 1.361(17) . ?
F5 C5 1.332(16) . ?
F6 C45 1.329(13) . ?
F7 C46 1.310(13) . ?
F8 C47 1.360(14) . ?
F9 C48 1.347(13) . ?
F10 C49 1.349(12) . ?
F11 C28 1.340(11) . ?
F12 C27 1.366(12) . ?
F13 C26 1.313(14) . ?
F14 C25 1.346(12) . ?
F15 C24 1.365(11) . ?
N1 C60 1.339(13) . ?
N1 C63 1.425(12) . ?
N2 C8 1.413(15) . ?
N2 C11 1.306(15) . ?
N3 C18 1.313(12) . ?
N3 C21 1.415(13) . ?
N4 C29 1.383(13) . ?
N4 C32 1.366(13) . ?
N5 C39 1.387(13) . ?
N5 C42 1.357(15) . ?
N6 C50 1.401(14) . ?
N6 C53 1.401(13) . ?
C1 C2 1.388(18) . ?
C1 C6 1.396(18) . ?
C2 C3 1.33(2) . ?
C3 C4 1.33(2) . ?
C4 C5 1.428(19) . ?
C5 C6 1.409(17) . ?
C6 C7 1.489(16) . ?
C7 C8 1.406(17) . ?
C7 C63 1.399(16) . ?
C8 C9 1.419(17) . ?
C9 H9 0.9500 . ?
C9 C10 1.326(18) . ?
C10 H10 0.9500 . ?
C10 C11 1.427(18) . ?
C11 C12 1.488(18) . ?
C12 C13 1.406(17) . ?
C12 C17 1.388(17) . ?
C13 H13 0.9500 . ?
C13 C14 1.426(18) . ?
C14 H14 0.9500 . ?
C14 C15 1.310(18) . ?
C15 H15 0.9500 . ?
C15 C16 1.398(17) . ?
C16 H16 0.9500 . ?
C16 C17 1.431(16) . ?
C17 C18 1.482(16) . ?
C18 C19 1.429(15) . ?
C19 H19 0.9500 . ?
C19 C20 1.349(15) . ?
C20 H20 0.9500 . ?
C20 C21 1.403(14) . ?
C21 C22 1.380(14) . ?
C22 C23 1.495(15) . ?
C22 C29 1.462(14) . ?
C23 C24 1.376(14) . ?
C23 C28 1.418(14) . ?
C24 C25 1.365(15) . ?
C25 C26 1.365(15) . ?
C26 C27 1.340(16) . ?
C27 C28 1.389(16) . ?
C29 C30 1.388(15) . ?
C30 H30 0.9500 . ?
C30 C31 1.368(17) . ?
C31 H31 0.9500 . ?
C31 C32 1.400(18) . ?
C32 C33 1.466(17) . ?
C33 C34 1.418(17) . ?
C33 C38 1.386(18) . ?
C34 H34 0.9500 . ?
C34 C35 1.350(18) . ?
C35 H35 0.9500 . ?
C35 C36 1.26(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.44(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.444(15) . ?
C38 C39 1.429(18) . ?
C39 C40 1.396(18) . ?
C40 H40 0.9500 . ?
C40 C41 1.354(17) . ?
C41 H41 0.9500 . ?
C41 C42 1.469(15) . ?
C42 C43 1.401(15) . ?
C43 C44 1.507(16) . ?
C43 C50 1.373(15) . ?
C44 C45 1.364(16) . ?
C44 C49 1.374(16) . ?
C45 C46 1.406(17) . ?
C46 C47 1.385(16) . ?
C47 C48 1.359(16) . ?
C48 C49 1.376(16) . ?
C50 C51 1.374(14) . ?
C51 H51 0.9500 . ?
C51 C52 1.331(15) . ?
C52 H52 0.9500 . ?
C52 C53 1.419(15) . ?
C53 C54 1.467(15) . ?
C54 C55 1.416(13) . ?
C54 C59 1.386(15) . ?
C55 H55 0.9500 . ?
C55 C56 1.388(16) . ?
C56 H56 0.9500 . ?
C56 C57 1.350(18) . ?
C57 H57 0.9500 . ?
C57 C58 1.342(15) . ?
C58 H58 0.9500 . ?
C58 C59 1.398(15) . ?
C59 C60 1.501(15) . ?
C60 C61 1.372(14) . ?
C61 H61 0.9500 . ?
C61 C62 1.371(16) . ?
C62 H62 0.9500 . ?
C62 C63 1.374(15) . ?
Pd3 Cl2 2.321(4) . ?
Pd3 N7 2.038(10) . ?
Pd3 N8 1.974(11) . ?
Pd3 N9 2.058(10) . ?
Pd4 Cl2 2.354(3) . ?
Pd4 N10 2.055(8) . ?
Pd4 N11 1.967(9) . ?
Pd4 N12 2.026(9) . ?
F16 C64 1.378(19) . ?
F17 C65 1.36(2) . ?
F18 C66 1.387(19) . ?
F19 C67 1.32(2) . ?
F20 C68 1.321(19) . ?
F21 C87 1.327(14) . ?
F22 C88 1.353(16) . ?
F23 C89 1.348(19) . ?
F24 C90 1.366(16) . ?
F25 C91 1.308(13) . ?
F26 C108 1.344(17) . ?
F27 C109 1.353(18) . ?
F28 C110 1.366(17) . ?
F29 C111 1.350(19) . ?
F30 C112 1.373(15) . ?
N7 C123 1.346(16) . ?
N7 C126 1.408(15) . ?
N8 C71 1.417(16) . ?
N8 C74 1.310(16) . ?
N9 C81 1.358(14) . ?
N9 C84 1.414(16) . ?
N10 C92 1.390(14) . ?
N10 C95 1.419(15) . ?
N11 C102 1.379(13) . ?
N11 C105 1.420(15) . ?
N12 C113 1.386(15) . ?
N12 C116 1.356(14) . ?
C64 C65 1.43(2) . ?
C64 C69 1.34(2) . ?
C65 C66 1.29(2) . ?
C66 C67 1.34(3) . ?
C67 C68 1.41(2) . ?
C68 C69 1.39(2) . ?
C69 C70 1.505(19) . ?
C70 C71 1.383(18) . ?
C70 C126 1.405(18) . ?
C71 C72 1.378(19) . ?
C72 H72 0.9500 . ?
C72 C73 1.413(19) . ?
C73 H73 0.9500 . ?
C73 C74 1.425(19) . ?
C74 C75 1.513(18) . ?
C75 C76 1.381(19) . ?
C75 C80 1.417(19) . ?
C76 H76 0.9500 . ?
C76 C77 1.436(19) . ?
C77 H77 0.9500 . ?
C77 C78 1.38(2) . ?
C78 H78 0.9500 . ?
C78 C79 1.383(19) . ?
C79 H79 0.9500 . ?
C79 C80 1.411(16) . ?
C80 C81 1.450(19) . ?
C81 C82 1.372(17) . ?
C82 H82 0.9500 . ?
C82 C83 1.348(17) . ?
C83 H83 0.9500 . ?
C83 C84 1.417(16) . ?
C84 C85 1.347(17) . ?
C85 C86 1.496(18) . ?
C85 C92 1.371(17) . ?
C86 C87 1.398(16) . ?
C86 C91 1.474(17) . ?
C87 C88 1.33(2) . ?
C88 C89 1.40(2) . ?
C89 C90 1.36(2) . ?
C90 C91 1.314(19) . ?
C92 C93 1.378(17) . ?
C93 H93 0.9500 . ?
C93 C94 1.398(17) . ?
C94 H94 0.9500 . ?
C94 C95 1.372(17) . ?
C95 C96 1.460(16) . ?
C96 C97 1.401(17) . ?
C96 C101 1.338(17) . ?
C97 H97 0.9500 . ?
C97 C98 1.380(16) . ?
C98 H98 0.9500 . ?
C98 C99 1.360(18) . ?
C99 H99 0.9500 . ?
C99 C100 1.370(18) . ?
C100 H100 0.9500 . ?
C100 C101 1.374(15) . ?
C101 C102 1.483(17) . ?
C102 C103 1.439(17) . ?
C103 H103 0.9500 . ?
C103 C104 1.365(17) . ?
C104 H104 0.9500 . ?
C104 C105 1.413(15) . ?
C105 C106 1.392(16) . ?
C106 C107 1.517(18) . ?
C106 C113 1.344(15) . ?
C107 C108 1.395(18) . ?
C107 C112 1.335(18) . ?
C108 C109 1.39(2) . ?
C109 C110 1.37(2) . ?
C110 C111 1.33(2) . ?
C111 C112 1.37(2) . ?
C113 C114 1.479(15) . ?
C114 H114 0.9500 . ?
C114 C115 1.357(17) . ?
C115 H115 0.9500 . ?
C115 C116 1.407(17) . ?
C116 C117 1.447(18) . ?
C117 C118 1.403(17) . ?
C117 C122 1.423(19) . ?
C118 H118 0.9500 . ?
C118 C119 1.39(2) . ?
C119 H119 0.9500 . ?
C119 C120 1.30(2) . ?
C120 H120 0.9500 . ?
C120 C121 1.393(18) . ?
C121 H121 0.9500 . ?
C121 C122 1.421(18) . ?
C122 C123 1.451(18) . ?
C123 C124 1.422(16) . ?
C124 H124 0.9500 . ?
C124 C125 1.375(18) . ?
C125 H125 0.9500 . ?
C125 C126 1.402(16) . ?
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 C60 C59 48.5(15) . . . . ?
Pd1 N1 C60 C61 -142.6(8) . . . . ?
Pd1 N1 C63 C7 -42.8(13) . . . . ?
Pd1 N1 C63 C62 148.3(8) . . . . ?
Pd1 N2 C8 C7 15.6(17) . . . . ?
Pd1 N2 C8 C9 -172.7(9) . . . . ?
Pd1 N2 C11 C10 174.1(9) . . . . ?
Pd1 N2 C11 C12 -16(2) . . . . ?
Pd1 N3 C18 C17 -22.6(15) . . . . ?
Pd1 N3 C18 C19 158.2(7) . . . . ?
Pd1 N3 C21 C20 -158.3(7) . . . . ?
Pd1 N3 C21 C22 23.8(12) . . . . ?
Pd2 N4 C29 C22 46.3(13) . . . . ?
Pd2 N4 C29 C30 -145.4(8) . . . . ?
Pd2 N4 C32 C31 142.6(9) . . . . ?
Pd2 N4 C32 C33 -46.7(17) . . . . ?
Pd2 N5 C39 C38 -39.4(18) . . . . ?
Pd2 N5 C39 C40 147.0(10) . . . . ?
Pd2 N5 C42 C41 -153.8(8) . . . . ?
Pd2 N5 C42 C43 42.5(15) . . . . ?
Pd2 N6 C50 C43 -11.1(14) . . . . ?
Pd2 N6 C50 C51 174.6(7) . . . . ?
Pd2 N6 C53 C52 -172.2(8) . . . . ?
Pd2 N6 C53 C54 -2.6(18) . . . . ?
F1 C1 C2 F2 1(2) . . . . ?
F1 C1 C2 C3 176.9(14) . . . . ?
F1 C1 C6 C5 -175.6(12) . . . . ?
F1 C1 C6 C7 5(2) . . . . ?
F2 C2 C3 F3 -4(3) . . . . ?
F2 C2 C3 C4 176.9(16) . . . . ?
F3 C3 C4 F4 2(3) . . . . ?
F3 C3 C4 C5 178.0(13) . . . . ?
F4 C4 C5 F5 -1(2) . . . . ?
F4 C4 C5 C6 -179.7(13) . . . . ?
F5 C5 C6 C1 178.4(13) . . . . ?
F5 C5 C6 C7 -3(2) . . . . ?
F6 C45 C46 F7 0(2) . . . . ?
F6 C45 C46 C47 175.3(12) . . . . ?
F7 C46 C47 F8 -6(2) . . . . ?
F7 C46 C47 C48 179.0(13) . . . . ?
F8 C47 C48 F9 2.1(19) . . . . ?
F8 C47 C48 C49 -176.7(11) . . . . ?
F9 C48 C49 F10 0.9(17) . . . . ?
F9 C48 C49 C44 -179.6(11) . . . . ?
F12 C27 C28 F11 -0.1(17) . . . . ?
F12 C27 C28 C23 -176.6(10) . . . . ?
F13 C26 C27 F12 -0.5(19) . . . . ?
F13 C26 C27 C28 -179.7(12) . . . . ?
F14 C25 C26 F13 -1.8(19) . . . . ?
F14 C25 C26 C27 -179.5(11) . . . . ?
F15 C24 C25 F14 -2.2(15) . . . . ?
F15 C24 C25 C26 179.1(10) . . . . ?
N1 C60 C61 C62 -4.7(14) . . . . ?
N2 C8 C9 C10 -4.3(17) . . . . ?
N2 C11 C12 C13 -134.1(14) . . . . ?
N2 C11 C12 C17 45(2) . . . . ?
N3 C18 C19 C20 -2.2(13) . . . . ?
N3 C21 C22 C23 -148.1(9) . . . . ?
N3 C21 C22 C29 27.3(13) . . . . ?
N4 C29 C30 C31 -0.3(14) . . . . ?
N4 C32 C33 C34 165.2(12) . . . . ?
N4 C32 C33 C38 -24(2) . . . . ?
N5 C39 C40 C41 3.7(15) . . . . ?
N5 C42 C43 C44 169.0(11) . . . . ?
N5 C42 C43 C50 -4(2) . . . . ?
N6 C50 C51 C52 -2.0(13) . . . . ?
N6 C53 C54 C55 -145.6(11) . . . . ?
N6 C53 C54 C59 26.9(19) . . . . ?
C1 C2 C3 F3 -179.6(13) . . . . ?
C1 C2 C3 C4 1(3) . . . . ?
C1 C6 C7 C8 -121.3(14) . . . . ?
C1 C6 C7 C63 55.8(17) . . . . ?
C2 C1 C6 C5 2(2) . . . . ?
C2 C1 C6 C7 -177.3(13) . . . . ?
C2 C3 C4 F4 -179.0(15) . . . . ?
C2 C3 C4 C5 -3(3) . . . . ?
C3 C4 C5 F5 -177.9(16) . . . . ?
C3 C4 C5 C6 4(2) . . . . ?
C4 C5 C6 C1 -3(2) . . . . ?
C4 C5 C6 C7 175.7(14) . . . . ?
C5 C6 C7 C8 59.8(18) . . . . ?
C5 C6 C7 C63 -123.1(14) . . . . ?
C6 C1 C2 F2 -176.5(14) . . . . ?
C6 C1 C2 C3 -1(2) . . . . ?
C6 C7 C8 N2 -180.0(11) . . . . ?
C6 C7 C8 C9 10(2) . . . . ?
C6 C7 C63 N1 -164.8(10) . . . . ?
C6 C7 C63 C62 1(2) . . . . ?
C7 C8 C9 C10 167.4(13) . . . . ?
C8 N2 C11 C10 -1.7(15) . . . . ?
C8 N2 C11 C12 167.9(13) . . . . ?
C8 C7 C63 N1 11.9(19) . . . . ?
C8 C7 C63 C62 177.7(13) . . . . ?
C8 C9 C10 C11 3.2(18) . . . . ?
C9 C10 C11 N2 -1.0(18) . . . . ?
C9 C10 C11 C12 -170.7(14) . . . . ?
C10 C11 C12 C13 34(2) . . . . ?
C10 C11 C12 C17 -146.7(15) . . . . ?
C11 N2 C8 C7 -168.0(13) . . . . ?
C11 N2 C8 C9 3.7(15) . . . . ?
C11 C12 C13 C14 -179.1(13) . . . . ?
C11 C12 C17 C16 -179.5(12) . . . . ?
C11 C12 C17 C18 5(2) . . . . ?
C12 C13 C14 C15 -1(2) . . . . ?
C12 C17 C18 N3 -31.1(19) . . . . ?
C12 C17 C18 C19 147.9(13) . . . . ?
C13 C12 C17 C16 -0.3(19) . . . . ?
C13 C12 C17 C18 -175.7(12) . . . . ?
C13 C14 C15 C16 -1(2) . . . . ?
C14 C15 C16 C17 3(2) . . . . ?
C15 C16 C17 C12 -1.7(18) . . . . ?
C15 C16 C17 C18 174.5(11) . . . . ?
C16 C17 C18 N3 153.2(10) . . . . ?
C16 C17 C18 C19 -27.8(16) . . . . ?
C17 C12 C13 C14 2(2) . . . . ?
C17 C18 C19 C20 178.7(10) . . . . ?
C18 N3 C21 C20 2.6(11) . . . . ?
C18 N3 C21 C22 -175.4(9) . . . . ?
C18 C19 C20 C21 3.6(12) . . . . ?
C19 C20 C21 N3 -3.9(12) . . . . ?
C19 C20 C21 C22 173.7(11) . . . . ?
C20 C21 C22 C23 34.5(16) . . . . ?
C20 C21 C22 C29 -150.2(11) . . . . ?
C21 N3 C18 C17 178.8(10) . . . . ?
C21 N3 C18 C19 -0.3(11) . . . . ?
C21 C22 C23 C24 41.6(15) . . . . ?
C21 C22 C23 C28 -146.6(10) . . . . ?
C21 C22 C29 N4 -146.5(10) . . . . ?
C21 C22 C29 C30 46.4(14) . . . . ?
C22 C23 C24 F15 -6.0(15) . . . . ?
C22 C23 C24 C25 169.8(10) . . . . ?
C22 C23 C28 F11 10.6(16) . . . . ?
C22 C23 C28 C27 -173.1(10) . . . . ?
C22 C29 C30 C31 168.4(11) . . . . ?
C23 C22 C29 N4 29.1(14) . . . . ?
C23 C22 C29 C30 -137.9(11) . . . . ?
C23 C24 C25 F14 -178.1(9) . . . . ?
C23 C24 C25 C26 3.2(18) . . . . ?
C24 C23 C28 F11 -176.8(9) . . . . ?
C24 C23 C28 C27 -0.4(16) . . . . ?
C24 C25 C26 F13 176.9(11) . . . . ?
C24 C25 C26 C27 -0.8(19) . . . . ?
C25 C26 C27 F12 177.3(11) . . . . ?
C25 C26 C27 C28 -2(2) . . . . ?
C26 C27 C28 F11 179.1(11) . . . . ?
C26 C27 C28 C23 2.7(19) . . . . ?
C28 C23 C24 F15 -178.3(9) . . . . ?
C28 C23 C24 C25 -2.5(15) . . . . ?
C29 N4 C32 C31 0.0(14) . . . . ?
C29 N4 C32 C33 170.7(11) . . . . ?
C29 C22 C23 C24 -133.7(10) . . . . ?
C29 C22 C23 C28 38.1(13) . . . . ?
C29 C30 C31 C32 0.3(15) . . . . ?
C30 C31 C32 N4 -0.2(16) . . . . ?
C30 C31 C32 C33 -171.2(12) . . . . ?
C31 C32 C33 C34 -25.1(19) . . . . ?
C31 C32 C33 C38 146.1(14) . . . . ?
C32 N4 C29 C22 -168.2(10) . . . . ?
C32 N4 C29 C30 0.2(13) . . . . ?
C32 C33 C34 C35 168.7(13) . . . . ?
C32 C33 C38 C37 -167.0(11) . . . . ?
C32 C33 C38 C39 15(2) . . . . ?
C33 C34 C35 C36 0(3) . . . . ?
C33 C38 C39 N5 45(2) . . . . ?
C33 C38 C39 C40 -142.7(15) . . . . ?
C34 C33 C38 C37 4.2(18) . . . . ?
C34 C33 C38 C39 -174.1(12) . . . . ?
C34 C35 C36 C37 2(3) . . . . ?
C35 C36 C37 C38 0(2) . . . . ?
C36 C37 C38 C33 -2.6(19) . . . . ?
C36 C37 C38 C39 176.0(12) . . . . ?
C37 C38 C39 N5 -133.5(13) . . . . ?
C37 C38 C39 C40 38.9(19) . . . . ?
C38 C33 C34 C35 -3(2) . . . . ?
C38 C39 C40 C41 -169.7(13) . . . . ?
C39 N5 C42 C41 3.2(14) . . . . ?
C39 N5 C42 C43 -160.5(11) . . . . ?
C39 C40 C41 C42 -1.6(15) . . . . ?
C40 C41 C42 N5 -1.0(14) . . . . ?
C40 C41 C42 C43 162.0(12) . . . . ?
C41 C42 C43 C44 8.0(18) . . . . ?
C41 C42 C43 C50 -164.8(12) . . . . ?
C42 N5 C39 C38 169.4(13) . . . . ?
C42 N5 C39 C40 -4.2(14) . . . . ?
C42 C43 C44 C45 -70.5(16) . . . . ?
C42 C43 C44 C49 110.4(13) . . . . ?
C42 C43 C50 N6 -14.4(19) . . . . ?
C42 C43 C50 C51 158.7(13) . . . . ?
C43 C44 C45 F6 3.2(19) . . . . ?
C43 C44 C45 C46 -177.2(12) . . . . ?
C43 C44 C49 F10 -0.5(17) . . . . ?
C43 C44 C49 C48 -180.0(11) . . . . ?
C43 C50 C51 C52 -175.9(12) . . . . ?
C44 C43 C50 N6 172.8(10) . . . . ?
C44 C43 C50 C51 -14.0(18) . . . . ?
C44 C45 C46 F7 -179.2(12) . . . . ?
C44 C45 C46 C47 -4(2) . . . . ?
C45 C44 C49 F10 -179.7(11) . . . . ?
C45 C44 C49 C48 0.8(18) . . . . ?
C45 C46 C47 F8 179.3(11) . . . . ?
C45 C46 C47 C48 4(2) . . . . ?
C46 C47 C48 F9 176.9(12) . . . . ?
C46 C47 C48 C49 -2(2) . . . . ?
C47 C48 C49 F10 179.7(11) . . . . ?
C47 C48 C49 C44 -0.9(19) . . . . ?
C49 C44 C45 F6 -177.7(11) . . . . ?
C49 C44 C45 C46 1.9(19) . . . . ?
C50 N6 C53 C52 -1.2(12) . . . . ?
C50 N6 C53 C54 168.5(11) . . . . ?
C50 C43 C44 C45 103.1(14) . . . . ?
C50 C43 C44 C49 -76.0(15) . . . . ?
C50 C51 C52 C53 1.3(14) . . . . ?
C51 C52 C53 N6 0.0(13) . . . . ?
C51 C52 C53 C54 -170.7(10) . . . . ?
C52 C53 C54 C55 22.7(15) . . . . ?
C52 C53 C54 C59 -164.8(12) . . . . ?
C53 N6 C50 C43 176.3(10) . . . . ?
C53 N6 C50 C51 1.9(12) . . . . ?
C53 C54 C55 C56 172.9(11) . . . . ?
C53 C54 C59 C58 -171.1(11) . . . . ?
C53 C54 C59 C60 14(2) . . . . ?
C54 C55 C56 C57 1(2) . . . . ?
C54 C59 C60 N1 -139.0(12) . . . . ?
C54 C59 C60 C61 54.1(19) . . . . ?
C55 C54 C59 C58 1.1(16) . . . . ?
C55 C54 C59 C60 -173.5(11) . . . . ?
C55 C56 C57 C58 -3(2) . . . . ?
C56 C57 C58 C59 4(2) . . . . ?
C57 C58 C59 C54 -2.8(18) . . . . ?
C57 C58 C59 C60 172.5(12) . . . . ?
C58 C59 C60 N1 46.3(15) . . . . ?
C58 C59 C60 C61 -120.6(14) . . . . ?
C59 C54 C55 C56 -0.5(17) . . . . ?
C59 C60 C61 C62 162.9(12) . . . . ?
C60 N1 C63 C7 165.2(11) . . . . ?
C60 N1 C63 C62 -3.8(12) . . . . ?
C60 C61 C62 C63 2.0(14) . . . . ?
C61 C62 C63 N1 1.0(14) . . . . ?
C61 C62 C63 C7 -166.0(12) . . . . ?
C63 N1 C60 C59 -163.7(10) . . . . ?
C63 N1 C60 C61 5.3(13) . . . . ?
C63 C7 C8 N2 3(2) . . . . ?
C63 C7 C8 C9 -167.0(13) . . . . ?
Pd3 N7 C123 C122 -48.6(17) . . . . ?
Pd3 N7 C123 C124 145.3(9) . . . . ?
Pd3 N7 C126 C70 37.0(16) . . . . ?
Pd3 N7 C126 C125 -148.0(9) . . . . ?
Pd3 N8 C71 C70 -13(2) . . . . ?
Pd3 N8 C71 C72 173.9(10) . . . . ?
Pd3 N8 C74 C73 -174.2(11) . . . . ?
Pd3 N8 C74 C75 21(3) . . . . ?
Pd3 N9 C81 C80 19.2(18) . . . . ?
Pd3 N9 C81 C82 -157.6(9) . . . . ?
Pd3 N9 C84 C83 160.8(7) . . . . ?
Pd3 N9 C84 C85 -27.2(16) . . . . ?
Pd4 N10 C92 C85 -39.2(18) . . . . ?
Pd4 N10 C92 C93 147.4(9) . . . . ?
Pd4 N10 C95 C94 -148.6(9) . . . . ?
Pd4 N10 C95 C96 41.5(15) . . . . ?
Pd4 N11 C102 C101 41.5(16) . . . . ?
Pd4 N11 C102 C103 -151.4(10) . . . . ?
Pd4 N11 C105 C104 150.4(8) . . . . ?
Pd4 N11 C105 C106 -39.1(15) . . . . ?
Pd4 N12 C113 C106 8.6(16) . . . . ?
Pd4 N12 C113 C114 -176.8(7) . . . . ?
Pd4 N12 C116 C115 177.6(9) . . . . ?
Pd4 N12 C116 C117 7(2) . . . . ?
F16 C64 C65 F17 6(2) . . . . ?
F16 C64 C65 C66 178.8(16) . . . . ?
F16 C64 C69 C68 -179.8(13) . . . . ?
F16 C64 C69 C70 -2(2) . . . . ?
F17 C65 C66 F18 -6(3) . . . . ?
F17 C65 C66 C67 179.0(17) . . . . ?
F18 C66 C67 F19 1(3) . . . . ?
F18 C66 C67 C68 176.4(14) . . . . ?
F19 C67 C68 F20 -1(2) . . . . ?
F19 C67 C68 C69 -177.4(15) . . . . ?
F20 C68 C69 C64 178.9(14) . . . . ?
F20 C68 C69 C70 1(2) . . . . ?
F21 C87 C88 F22 2(2) . . . . ?
F21 C87 C88 C89 -176.5(13) . . . . ?
F22 C88 C89 F23 2(3) . . . . ?
F22 C88 C89 C90 179.1(14) . . . . ?
F23 C89 C90 F24 -1(2) . . . . ?
F23 C89 C90 C91 -176.4(15) . . . . ?
F24 C90 C91 F25 4(2) . . . . ?
F24 C90 C91 C86 179.3(10) . . . . ?
F26 C108 C109 F27 -4(2) . . . . ?
F26 C108 C109 C110 -178.3(13) . . . . ?
F27 C109 C110 F28 4(2) . . . . ?
F27 C109 C110 C111 179.9(14) . . . . ?
F28 C110 C111 F29 3(2) . . . . ?
F28 C110 C111 C112 174.1(12) . . . . ?
F29 C111 C112 F30 -6(2) . . . . ?
F29 C111 C112 C107 179.0(13) . . . . ?
N7 C123 C124 C125 3.9(16) . . . . ?
N8 C71 C72 C73 2(2) . . . . ?
N8 C74 C75 C76 132.3(18) . . . . ?
N8 C74 C75 C80 -53(3) . . . . ?
N9 C81 C82 C83 -0.2(15) . . . . ?
N9 C84 C85 C86 152.6(11) . . . . ?
N9 C84 C85 C92 -25.7(19) . . . . ?
N10 C92 C93 C94 1.7(16) . . . . ?
N10 C95 C96 C97 -165.1(10) . . . . ?
N10 C95 C96 C101 28.2(19) . . . . ?
N11 C102 C103 C104 3.1(15) . . . . ?
N11 C105 C106 C107 -175.8(11) . . . . ?
N11 C105 C106 C113 -2.7(19) . . . . ?
N12 C113 C114 C115 -1.3(13) . . . . ?
N12 C116 C117 C118 138.7(15) . . . . ?
N12 C116 C117 C122 -32(2) . . . . ?
C64 C65 C66 F18 -177.8(14) . . . . ?
C64 C65 C66 C67 7(3) . . . . ?
C64 C69 C70 C71 -64(2) . . . . ?
C64 C69 C70 C126 131.8(16) . . . . ?
C65 C64 C69 C68 4(2) . . . . ?
C65 C64 C69 C70 -178.0(14) . . . . ?
C65 C66 C67 F19 176.2(17) . . . . ?
C65 C66 C67 C68 -9(3) . . . . ?
C66 C67 C68 F20 -176.4(16) . . . . ?
C66 C67 C68 C69 8(3) . . . . ?
C67 C68 C69 C64 -5(2) . . . . ?
C67 C68 C69 C70 176.4(14) . . . . ?
C68 C69 C70 C71 114.4(17) . . . . ?
C68 C69 C70 C126 -50.1(19) . . . . ?
C69 C64 C65 F17 -177.3(15) . . . . ?
C69 C64 C65 C66 -5(3) . . . . ?
C69 C70 C71 N8 -174.8(14) . . . . ?
C69 C70 C71 C72 -3(3) . . . . ?
C69 C70 C126 N7 161.2(12) . . . . ?
C69 C70 C126 C125 -13(2) . . . . ?
C70 C71 C72 C73 -171.3(17) . . . . ?
C71 N8 C74 C73 1(2) . . . . ?
C71 N8 C74 C75 -164.0(16) . . . . ?
C71 C70 C126 N7 -2(2) . . . . ?
C71 C70 C126 C125 -175.9(15) . . . . ?
C71 C72 C73 C74 -1(2) . . . . ?
C72 C73 C74 N8 0(2) . . . . ?
C72 C73 C74 C75 165.7(16) . . . . ?
C73 C74 C75 C76 -31(2) . . . . ?
C73 C74 C75 C80 143.6(18) . . . . ?
C74 N8 C71 C70 171.4(17) . . . . ?
C74 N8 C71 C72 -1.8(19) . . . . ?
C74 C75 C76 C77 -179.4(15) . . . . ?
C74 C75 C80 C79 -178.1(14) . . . . ?
C74 C75 C80 C81 -2(3) . . . . ?
C75 C76 C77 C78 -2(3) . . . . ?
C75 C80 C81 N9 33(2) . . . . ?
C75 C80 C81 C82 -150.5(15) . . . . ?
C76 C75 C80 C79 -4(2) . . . . ?
C76 C75 C80 C81 171.8(14) . . . . ?
C76 C77 C78 C79 -4(3) . . . . ?
C77 C78 C79 C80 6(2) . . . . ?
C78 C79 C80 C75 -2(2) . . . . ?
C78 C79 C80 C81 -178.2(13) . . . . ?
C79 C80 C81 N9 -150.8(12) . . . . ?
C79 C80 C81 C82 25(2) . . . . ?
C80 C75 C76 C77 6(2) . . . . ?
C80 C81 C82 C83 -176.8(12) . . . . ?
C81 N9 C84 C83 1.7(13) . . . . ?
C81 N9 C84 C85 173.8(12) . . . . ?
C81 C82 C83 C84 1.2(15) . . . . ?
C82 C83 C84 N9 -1.8(14) . . . . ?
C82 C83 C84 C85 -172.2(15) . . . . ?
C83 C84 C85 C86 -38(2) . . . . ?
C83 C84 C85 C92 143.7(16) . . . . ?
C84 N9 C81 C80 175.8(12) . . . . ?
C84 N9 C81 C82 -1.0(14) . . . . ?
C84 C85 C86 C87 148.6(12) . . . . ?
C84 C85 C86 C91 -33.1(18) . . . . ?
C84 C85 C92 N10 140.1(13) . . . . ?
C84 C85 C92 C93 -48(2) . . . . ?
C85 C86 C87 F21 -4.7(16) . . . . ?
C85 C86 C87 C88 -179.4(14) . . . . ?
C85 C86 C91 F25 -1.5(17) . . . . ?
C85 C86 C91 C90 -177.2(12) . . . . ?
C85 C92 C93 C94 -171.8(13) . . . . ?
C86 C85 C92 N10 -38.2(19) . . . . ?
C86 C85 C92 C93 134.2(14) . . . . ?
C86 C87 C88 F22 177.0(11) . . . . ?
C86 C87 C88 C89 -2(2) . . . . ?
C87 C86 C91 F25 176.9(9) . . . . ?
C87 C86 C91 C90 1.2(17) . . . . ?
C87 C88 C89 F23 -179.9(15) . . . . ?
C87 C88 C89 C90 -2(3) . . . . ?
C88 C89 C90 F24 -178.9(14) . . . . ?
C88 C89 C90 C91 6(3) . . . . ?
C89 C90 C91 F25 179.2(13) . . . . ?
C89 C90 C91 C86 -5(2) . . . . ?
C91 C86 C87 F21 176.8(10) . . . . ?
C91 C86 C87 C88 2.1(18) . . . . ?
C92 N10 C95 C94 -1.8(13) . . . . ?
C92 N10 C95 C96 -171.7(11) . . . . ?
C92 C85 C86 C87 -33.2(17) . . . . ?
C92 C85 C86 C91 145.1(12) . . . . ?
C92 C93 C94 C95 -2.8(17) . . . . ?
C93 C94 C95 N10 2.9(15) . . . . ?
C93 C94 C95 C96 172.2(12) . . . . ?
C94 C95 C96 C97 27.1(19) . . . . ?
C94 C95 C96 C101 -139.6(15) . . . . ?
C95 N10 C92 C85 173.5(12) . . . . ?
C95 N10 C92 C93 0.1(14) . . . . ?
C95 C96 C97 C98 -166.3(11) . . . . ?
C95 C96 C101 C100 165.1(12) . . . . ?
C95 C96 C101 C102 -16(2) . . . . ?
C96 C97 C98 C99 -2(2) . . . . ?
C96 C101 C102 N11 -49.7(18) . . . . ?
C96 C101 C102 C103 145.7(13) . . . . ?
C97 C96 C101 C100 -1.4(19) . . . . ?
C97 C96 C101 C102 177.4(11) . . . . ?
C97 C98 C99 C100 2(2) . . . . ?
C98 C99 C100 C101 -1(2) . . . . ?
C99 C100 C101 C96 1(2) . . . . ?
C99 C100 C101 C102 -177.9(13) . . . . ?
C100 C101 C102 N11 129.2(12) . . . . ?
C100 C101 C102 C103 -35.4(18) . . . . ?
C101 C96 C97 C98 2.2(19) . . . . ?
C101 C102 C103 C104 169.6(12) . . . . ?
C102 N11 C105 C104 -8.1(13) . . . . ?
C102 N11 C105 C106 162.4(11) . . . . ?
C102 C103 C104 C105 -8.0(16) . . . . ?
C103 C104 C105 N11 10.0(15) . . . . ?
C103 C104 C105 C106 -158.9(14) . . . . ?
C104 C105 C106 C107 -8(2) . . . . ?
C104 C105 C106 C113 165.3(13) . . . . ?
C105 N11 C102 C101 -163.9(11) . . . . ?
C105 N11 C102 C103 3.1(13) . . . . ?
C105 C106 C107 C108 -86.5(15) . . . . ?
C105 C106 C107 C112 92.7(16) . . . . ?
C105 C106 C113 N12 20(2) . . . . ?
C105 C106 C113 C114 -154.2(12) . . . . ?
C106 C107 C108 F26 3(2) . . . . ?
C106 C107 C108 C109 175.7(13) . . . . ?
C106 C107 C112 F30 1.0(19) . . . . ?
C106 C107 C112 C111 176.0(13) . . . . ?
C106 C113 C114 C115 173.6(12) . . . . ?
C107 C106 C113 N12 -167.6(11) . . . . ?
C107 C106 C113 C114 18.7(18) . . . . ?
C107 C108 C109 F27 -177.4(13) . . . . ?
C107 C108 C109 C110 9(2) . . . . ?
C108 C107 C112 F30 -179.8(11) . . . . ?
C108 C107 C112 C111 -5(2) . . . . ?
C108 C109 C110 F28 178.5(12) . . . . ?
C108 C109 C110 C111 -6(2) . . . . ?
C109 C110 C111 F29 -172.9(15) . . . . ?
C109 C110 C111 C112 -1(2) . . . . ?
C110 C111 C112 F30 -177.7(12) . . . . ?
C110 C111 C112 C107 7(2) . . . . ?
C112 C107 C108 F26 -176.3(12) . . . . ?
C112 C107 C108 C109 -4(2) . . . . ?
C113 N12 C116 C115 3.1(14) . . . . ?
C113 N12 C116 C117 -167.9(13) . . . . ?
C113 C106 C107 C108 99.9(15) . . . . ?
C113 C106 C107 C112 -80.9(17) . . . . ?
C113 C114 C115 C116 3.2(15) . . . . ?
C114 C115 C116 N12 -4.0(16) . . . . ?
C114 C115 C116 C117 167.8(12) . . . . ?
C115 C116 C117 C118 -31.1(18) . . . . ?
C115 C116 C117 C122 158.2(14) . . . . ?
C116 N12 C113 C106 -175.8(12) . . . . ?
C116 N12 C113 C114 -1.2(13) . . . . ?
C116 C117 C118 C119 -173.0(15) . . . . ?
C116 C117 C122 C121 171.5(13) . . . . ?
C116 C117 C122 C123 -12(2) . . . . ?
C117 C118 C119 C120 2(3) . . . . ?
C117 C122 C123 N7 139.9(15) . . . . ?
C117 C122 C123 C124 -58(2) . . . . ?
C118 C117 C122 C121 1(2) . . . . ?
C118 C117 C122 C123 177.7(13) . . . . ?
C118 C119 C120 C121 -3(3) . . . . ?
C119 C120 C121 C122 3(3) . . . . ?
C120 C121 C122 C117 -2(2) . . . . ?
C120 C121 C122 C123 -178.9(14) . . . . ?
C121 C122 C123 N7 -43.2(19) . . . . ?
C121 C122 C123 C124 119.2(17) . . . . ?
C122 C117 C118 C119 -1(2) . . . . ?
C122 C123 C124 C125 -160.0(15) . . . . ?
C123 N7 C126 C70 -169.2(13) . . . . ?
C123 N7 C126 C125 5.8(15) . . . . ?
C123 C124 C125 C126 -0.3(15) . . . . ?
C124 C125 C126 N7 -3.3(15) . . . . ?
C124 C125 C126 C70 171.2(13) . . . . ?
C126 N7 C123 C122 160.1(12) . . . . ?
C126 N7 C123 C124 -6.0(15) . . . . ?
C126 C70 C71 N8 -12(3) . . . . ?
C126 C70 C71 C72 160.1(16) . . . . ?
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 -0.024 0.000 0.500 1197.7 229.7 ?
2 -0.600 0.500 0.000 1197.7 229.7 ?
