#------------------------------------------------------------------------------
#$Date: 2023-04-25 01:57:52 +0300 (Tue, 25 Apr 2023) $
#$Revision: 282813 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/28/7712857.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_7712857
loop_
_publ_author_name
'Li, Ru-Jin'
'de Montmollin, Jean'
'Fadaei-Tirani, Farzaneh'
'Scopelliti, Rosario'
'Severin, Kay'
_publ_section_title
;
 Construction of Pd-based coordination cages with three geometrically
 distinct ligands.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt00248a
_journal_year                    2023
_chemical_formula_moiety         'C64 H40 N8 Pd2, 4(B F4), 6[C2H3N]'
_chemical_formula_sum            'C64 H40 B4 F16 N8 Pd2'
_chemical_formula_weight         1481.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2023-01-19
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-01-19 deposited with the CCDC.	2023-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.507(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3697(2)
_cell_length_b                   65.3984(8)
_cell_length_c                   11.7619(2)
_cell_measurement_reflns_used    27685
_cell_measurement_temperature    139.99(10)
_cell_measurement_theta_max      74.2020
_cell_measurement_theta_min      2.6810
_cell_volume                     7685.3(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      139.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     32.00  71.14   0.38    5.00    --   66.10 -95.00-180.00  103
  2  ω     31.00  58.36   0.38    5.00    --   66.10 -95.00 -60.00   72
  3  ω     37.00 108.06   0.38    5.00    --   66.10  15.00-150.00  187
  4  ω     42.00  72.78   0.38    5.00    --   66.10 -95.00 -30.00   81
  5  ω   -104.00 -78.92   0.38    5.00    --  -67.15   0.00-120.00   66
  6  ω   -104.00 -77.78   0.38    5.00    --  -67.15   0.00 120.00   69
  7  ω   -101.00 -73.64   0.38    5.00    --  -67.15   0.00 150.00   72
  8  ω   -104.00 -75.12   0.38    5.00    --  -67.15   0.00 -90.00   76
  9  ω   -105.00 -73.08   0.38    5.00    --  -69.26   0.00-180.00   84
 10  ω   -107.00 -71.66   0.38    5.00    --  -69.26   0.00-120.00   93
 11  ω     34.00  80.36   0.38    5.00    --   69.47-125.00 -90.00  122
 12  ω     40.00  81.80   0.38    5.00    --   69.47  15.00  90.00  110
 13  ω     39.00  65.22   0.38    5.00    --   69.47-125.00   0.00   69
 14  ω     39.00  74.34   0.38    5.00    --   69.47 -95.00  60.00   93
 15  ω     32.00  70.00   0.38    5.00    --   69.47 -95.00 -90.00  100
 16  ω     74.00  99.08   0.38    5.00    --   69.47  15.00 120.00   66
 17  ω     40.00  73.06   0.38    5.00    --   78.01 -95.00   0.00   87
 18  ω     37.00  66.64   0.38    5.00    --   78.01-125.00-180.00   78
 19  ω     42.00  77.72   0.38    5.00    --   78.01 -95.00-150.00   94
 20  ω     51.00  84.82   0.38    5.00    --   78.01 -95.00 -60.00   89
 21  ω     64.00  97.82   0.38    5.00    --   78.01  15.00 150.00   89
 22  ω     47.00 123.00   0.38    5.00    --   78.01  15.00  90.00  200
 23  ω     54.00 117.08   0.38    5.00    --   78.01  15.00   0.00  166
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0281106000
_diffrn_orient_matrix_UB_12      -0.0100847000
_diffrn_orient_matrix_UB_13      0.1288648000
_diffrn_orient_matrix_UB_21      0.0901256000
_diffrn_orient_matrix_UB_22      0.0181649000
_diffrn_orient_matrix_UB_23      0.0747404000
_diffrn_orient_matrix_UB_31      -0.1218899000
_diffrn_orient_matrix_UB_32      0.0111128000
_diffrn_orient_matrix_UB_33      -0.0050388000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       81
_diffrn_reflns_limit_k_min       -77
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            57817
_diffrn_reflns_point_group_measured_fraction_full 0.903
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.693
_diffrn_reflns_theta_min         2.703
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.460
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.623
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.70a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on Gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics
as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       prism
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.974
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.245(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1693
_refine_ls_number_reflns         26588
_refine_ls_number_restraints     2729
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1174P)²+0.6828P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1698
_refine_ls_wR_factor_ref         0.1748
_reflns_Friedel_coverage         0.746
_reflns_Friedel_fraction_full    0.807
_reflns_Friedel_fraction_max     0.727
_reflns_number_gt                22790
_reflns_number_total             26588
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00248a2.cif
_cod_data_source_block           rj_101c
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Gaussian' was
changed to 'gaussian' 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 
;
_cod_database_code               7712857
_shelx_shelxl_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_oxdiff_formula         'C64 H40 B4 F16 N8 Pd2'
_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   0.745
_shelx_estimated_absorpt_t_min   0.454
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.755(9)
 0.245(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 F13-F15 \\sim F13-F16 \\sim F13-F14 \\sim F15-F16 \\sim F16-F14
 with sigma of 0.02
 F7-F5 \\sim F7-F6 \\sim F5-F6 \\sim F5-F8 \\sim F6-F8
 with sigma of 0.02
 B4-F13 \\sim B4-F15 \\sim B4-F16 \\sim B4-F14
 with sigma of 0.02
 F28-F25 \\sim F28-F27 \\sim F28-F26 \\sim F25-F27 \\sim F25-F26 \\sim F27-F26
 with sigma of 0.02
 F12-F11 \\sim F12-F9 \\sim F12-F10 \\sim F11-F9 \\sim F11-F10 \\sim F9-F10
 with sigma of 0.02
 F23-F21 \\sim F23-F22 \\sim F21-F22 \\sim F24-F22
 with sigma of 0.02
 F17-F20 \\sim F19-F20 \\sim F19-F18 \\sim F20-F18
 with sigma of 0.02
 B3-F12 \\sim B3-F11 \\sim B3-F9 \\sim B3-F10
 with sigma of 0.02
 B6-F23 \\sim B6-F21 \\sim B6-F24 \\sim B6-F22
 with sigma of 0.02
 B2-F7 \\sim B2-F5 \\sim B2-F6 \\sim B2-F8
 with sigma of 0.02
 B8-F29 \\sim B8-F31 \\sim B8-F32 \\sim B8-F30
 with sigma of 0.02
 B7-F28 \\sim B7-F25 \\sim B7-F27 \\sim B7-F26
 with sigma of 0.02
 F2-F3 \\sim F2-F1 \\sim F2-F4 \\sim F3-F1 \\sim F3-F4 \\sim F1-F4
 with sigma of 0.04
 B5-F17 \\sim B5-F19 \\sim B5-F20 \\sim B5-F18
 with sigma of 0.02
 B1-F2 \\sim B1-F3 \\sim B1-F1 \\sim B1-F4
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Y: Pd1(0.297549)
7.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C9(H9), C10(H10), C11(H11), C13(H13),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25),
  C29(H29), C30(H30), C31(H31), C33(H33), C37(H37), C38(H38), C39(H39),
 C40(H40), C41(H41), C42(H42), C43(H43), C45(H45), C49(H49), C50(H50), C51(H51),
  C52(H52), C53(H53), C54(H54), C55(H55), C57(H57), C61(H61), C62(H62),
 C63(H63), C64(H64), C65(H65), C66(H66), C67(H67), C69(H69), C73(H73), C74(H74),
  C75(H75), C77(H77), C81(H81), C82(H82), C83(H83), C84(H84), C85(H85),
 C86(H86), C87(H87), C89(H89), C93(H93), C94(H94), C95(H95), C97(H97),
 C101(H101), C102(H102), C103(H103), C104(H104), C105(H105), C106(H106),
 C107(H107), C109(H109), C113(H113), C114(H114), C115(H115), C116(H116),
 C117(H117), C118(H118), C119(H119), C121(H121), C125(H125), C126(H126),
 C127(H127), C128(H128)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.755
_oxdiff_exptl_absorpt_empirical_full_min 0.385
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
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 -0.14362(6) 0.297549 0.25988(5) 0.03088(15) Uani 1 1 d . . . . .
Pd2 Pd 0.02547(7) 0.43015(2) 0.24862(7) 0.03801(17) Uani 1 1 d . U . . .
N1 N 0.0286(9) 0.28374(13) 0.3942(8) 0.0407(16) Uani 1 1 d . U . . .
N2 N 0.2210(9) 0.43283(12) 0.3832(9) 0.0435(16) Uani 1 1 d . U . . .
N3 N -0.1124(8) 0.28338(12) 0.1193(7) 0.0390(15) Uani 1 1 d . U . . .
N4 N 0.0711(10) 0.43339(13) 0.1026(9) 0.0504(18) Uani 1 1 d . U . . .
N5 N -0.3096(8) 0.31085(12) 0.1196(7) 0.0339(14) Uani 1 1 d . U . . .
N6 N -0.1610(9) 0.42534(12) 0.1149(8) 0.0435(16) Uani 1 1 d . U . . .
N7 N -0.1693(8) 0.31168(12) 0.4026(8) 0.0361(15) Uani 1 1 d . U . . .
N8 N -0.0198(10) 0.42543(12) 0.3943(8) 0.0467(18) Uani 1 1 d . U . . .
C1 C 0.0347(11) 0.26430(16) 0.4319(10) 0.049(2) Uani 1 1 d . U . . .
H1 H -0.044753 0.256306 0.394497 0.059 Uiso 1 1 calc R U . . .
C2 C 0.1531(12) 0.25536(17) 0.5238(11) 0.054(2) Uani 1 1 d . U . . .
H2 H 0.155576 0.241312 0.545416 0.065 Uiso 1 1 calc R U . . .
C3 C 0.2650(12) 0.26701(16) 0.5821(10) 0.048(2) Uani 1 1 d . U . . .
H3 H 0.346067 0.261106 0.646064 0.058 Uiso 1 1 calc R U . . .
C4 C 0.2626(11) 0.28768(16) 0.5491(10) 0.0418(18) Uani 1 1 d . U . . .
C5 C 0.1379(10) 0.29493(15) 0.4518(8) 0.0365(17) Uani 1 1 d . U . . .
H5 H 0.132476 0.308817 0.426088 0.044 Uiso 1 1 calc R U . . .
C6 C 0.3714(10) 0.30036(16) 0.6022(9) 0.0429(18) Uani 1 1 d . U . . .
C7 C 0.4602(10) 0.31271(15) 0.6554(9) 0.0404(18) Uani 1 1 d . U . . .
C8 C 0.5565(10) 0.32905(16) 0.7106(9) 0.0391(17) Uani 1 1 d . U . . .
C9 C 0.6901(10) 0.32576(17) 0.8167(9) 0.0391(18) Uani 1 1 d . U . . .
H9 H 0.720343 0.312594 0.853167 0.047 Uiso 1 1 calc R U . . .
C10 C 0.7670(11) 0.34196(17) 0.8597(10) 0.0450(19) Uani 1 1 d . U . . .
H10 H 0.855646 0.339931 0.927465 0.054 Uiso 1 1 calc R U . . .
C11 C 0.7306(11) 0.36171(18) 0.8152(10) 0.048(2) Uani 1 1 d . U . . .
H11 H 0.791410 0.372671 0.855153 0.058 Uiso 1 1 calc R U . . .
C12 C 0.6054(11) 0.36545(17) 0.7122(10) 0.0459(19) Uani 1 1 d . U . . .
C13 C 0.5175(11) 0.34840(15) 0.6625(9) 0.0419(19) Uani 1 1 d . U . . .
H13 H 0.429344 0.350490 0.593931 0.050 Uiso 1 1 calc R U . . .
C14 C 0.5526(12) 0.38458(17) 0.6555(10) 0.049(2) Uani 1 1 d . U . . .
C15 C 0.4978(12) 0.40028(17) 0.6021(11) 0.052(2) Uani 1 1 d . U . . .
C16 C 0.4257(12) 0.41832(17) 0.5340(12) 0.050(2) Uani 1 1 d . U . . .
C17 C 0.2963(12) 0.41636(16) 0.4526(11) 0.048(2) Uani 1 1 d . U . . .
H17 H 0.254856 0.403379 0.441977 0.057 Uiso 1 1 calc R U . . .
C18 C 0.2856(12) 0.45133(17) 0.4029(12) 0.054(2) Uani 1 1 d . U . . .
H18 H 0.237156 0.462931 0.354542 0.065 Uiso 1 1 calc R U . . .
C19 C 0.4121(14) 0.45323(19) 0.4867(14) 0.068(3) Uani 1 1 d . U . . .
H19 H 0.450884 0.466457 0.499254 0.082 Uiso 1 1 calc R U . . .
C20 C 0.4983(14) 0.43632(18) 0.5629(14) 0.063(3) Uani 1 1 d . U . . .
H20 H 0.590649 0.437544 0.623334 0.075 Uiso 1 1 calc R U . . .
C21 C -0.1345(12) 0.26333(17) 0.0912(10) 0.049(2) Uani 1 1 d . U . . .
H21 H -0.159361 0.254910 0.142024 0.059 Uiso 1 1 calc R U . . .
C22 C -0.1221(12) 0.25476(18) -0.0087(10) 0.051(2) Uani 1 1 d . U . . .
H22 H -0.149805 0.241087 -0.035326 0.061 Uiso 1 1 calc R U . . .
C23 C -0.0686(12) 0.26647(17) -0.0690(11) 0.051(2) Uani 1 1 d . U . . .
H23 H -0.056200 0.260885 -0.137087 0.061 Uiso 1 1 calc R U . . .
C24 C -0.0322(11) 0.28684(16) -0.0294(10) 0.0427(17) Uani 1 1 d . U . . .
C25 C -0.0555(10) 0.29465(16) 0.0654(8) 0.0399(17) Uani 1 1 d . U . . .
H25 H -0.030719 0.308356 0.093239 0.048 Uiso 1 1 calc R U . . .
C26 C 0.0232(10) 0.29982(17) -0.0895(9) 0.0441(18) Uani 1 1 d . U . . .
C27 C 0.0612(11) 0.31229(16) -0.1415(9) 0.0430(18) Uani 1 1 d . U . . .
C28 C 0.1071(11) 0.32793(16) -0.1948(9) 0.0425(17) Uani 1 1 d . U . . .
C29 C 0.1355(11) 0.32538(17) -0.2928(9) 0.0415(18) Uani 1 1 d . U . . .
H29 H 0.130105 0.311909 -0.325098 0.050 Uiso 1 1 calc R U . . .
C30 C 0.1711(11) 0.34045(17) -0.3484(10) 0.0461(19) Uani 1 1 d . U . . .
H30 H 0.190057 0.337649 -0.417253 0.055 Uiso 1 1 calc R U . . .
C31 C 0.1791(12) 0.36033(18) -0.3016(10) 0.048(2) Uani 1 1 d . U . . .
H31 H 0.206024 0.371241 -0.337325 0.058 Uiso 1 1 calc R U . . .
C32 C 0.1473(12) 0.36423(18) -0.2015(11) 0.0501(18) Uani 1 1 d . U . . .
C33 C 0.1139(11) 0.34812(16) -0.1508(10) 0.0438(18) Uani 1 1 d . U . . .
H33 H 0.094070 0.350548 -0.082082 0.053 Uiso 1 1 calc R U . . .
C34 C 0.1446(12) 0.38424(18) -0.1558(11) 0.051(2) Uani 1 1 d . U . . .
C35 C 0.1388(13) 0.39995(18) -0.1107(12) 0.055(2) Uani 1 1 d . U . . .
C36 C 0.1253(14) 0.41884(19) -0.0498(13) 0.056(2) Uani 1 1 d . U . . .
C37 C 0.0839(12) 0.41698(16) 0.0440(11) 0.0486(19) Uani 1 1 d . U . . .
H37 H 0.064959 0.403853 0.065874 0.058 Uiso 1 1 calc R U . . .
C38 C 0.1021(13) 0.45199(16) 0.0714(12) 0.053(2) Uani 1 1 d . U . . .
H38 H 0.096606 0.463683 0.116592 0.063 Uiso 1 1 calc R U . . .
C39 C 0.1379(14) 0.45451(19) -0.0152(12) 0.059(2) Uani 1 1 d . U . . .
H39 H 0.157197 0.467865 -0.033470 0.071 Uiso 1 1 calc R U . . .
C40 C 0.1494(14) 0.43744(18) -0.0848(13) 0.058(2) Uani 1 1 d . U . . .
H40 H 0.172602 0.439034 -0.151888 0.070 Uiso 1 1 calc R U . . .
C41 C -0.4282(10) 0.30013(18) 0.0522(10) 0.047(2) Uani 1 1 d . U . . .
H41 H -0.430368 0.285731 0.061736 0.057 Uiso 1 1 calc R U . . .
C42 C -0.5404(11) 0.31039(17) -0.0271(10) 0.047(2) Uani 1 1 d . U . . .
H42 H -0.622302 0.303094 -0.070647 0.056 Uiso 1 1 calc R U . . .
C43 C -0.5402(11) 0.33061(17) -0.0465(10) 0.047(2) Uani 1 1 d . U . . .
H43 H -0.619942 0.337144 -0.108134 0.056 Uiso 1 1 calc R U . . .
C44 C -0.4263(10) 0.34191(14) 0.0215(8) 0.0343(16) Uani 1 1 d . U . . .
C45 C -0.3141(10) 0.33145(14) 0.1031(8) 0.0365(17) Uani 1 1 d . U . . .
H45 H -0.234019 0.339006 0.151586 0.044 Uiso 1 1 calc R U . . .
C46 C -0.4191(10) 0.36374(15) 0.0069(9) 0.0398(18) Uani 1 1 d . U . . .
C47 C -0.3966(11) 0.38166(15) 0.0020(9) 0.0420(19) Uani 1 1 d . U . . .
C48 C -0.3524(11) 0.40249(15) 0.0055(9) 0.0428(18) Uani 1 1 d . U . . .
C49 C -0.2181(11) 0.40627(15) 0.0976(9) 0.0416(18) Uani 1 1 d . U . . .
H49 H -0.165196 0.395268 0.149562 0.050 Uiso 1 1 calc R U . . .
C50 C -0.2469(12) 0.44071(17) 0.0323(11) 0.052(2) Uani 1 1 d . U . . .
H50 H -0.213775 0.454256 0.039922 0.062 Uiso 1 1 calc R U . . .
C51 C -0.3779(13) 0.43660(19) -0.0595(12) 0.061(3) Uani 1 1 d . U . . .
H51 H -0.432690 0.447301 -0.113335 0.073 Uiso 1 1 calc R U . . .
C52 C -0.4274(13) 0.41789(18) -0.0727(12) 0.057(2) Uani 1 1 d . U . . .
H52 H -0.516488 0.415232 -0.137858 0.068 Uiso 1 1 calc R U . . .
C53 C -0.2153(10) 0.30121(16) 0.4730(9) 0.0406(17) Uani 1 1 d . U . . .
H53 H -0.225326 0.286778 0.465083 0.049 Uiso 1 1 calc R U . . .
C54 C -0.2469(12) 0.31152(16) 0.5547(10) 0.0443(18) Uani 1 1 d . U . . .
H54 H -0.282914 0.304159 0.600573 0.053 Uiso 1 1 calc R U . . .
C55 C -0.2289(11) 0.33184(16) 0.5730(10) 0.0433(18) Uani 1 1 d . U . . .
H55 H -0.247990 0.338637 0.633703 0.052 Uiso 1 1 calc R U . . .
C56 C -0.1806(10) 0.34296(15) 0.4993(8) 0.0360(16) Uani 1 1 d . U . . .
C57 C -0.1514(10) 0.33134(14) 0.4171(9) 0.0349(16) Uani 1 1 d . U . . .
H57 H -0.116270 0.338161 0.368559 0.042 Uiso 1 1 calc R U . . .
C58 C -0.1524(11) 0.36459(15) 0.5130(9) 0.0416(18) Uani 1 1 d . U . . .
C59 C -0.1321(11) 0.38228(15) 0.5144(10) 0.0437(19) Uani 1 1 d . U . . .
C60 C -0.0989(12) 0.40294(15) 0.5030(10) 0.0442(18) Uani 1 1 d . U . . .
C61 C -0.0538(11) 0.40663(15) 0.4152(9) 0.0428(18) Uani 1 1 d . U . . .
H61 H -0.046252 0.395463 0.367389 0.051 Uiso 1 1 calc R U . . .
C62 C -0.0289(12) 0.44173(17) 0.4622(10) 0.0471(19) Uani 1 1 d . U . . .
H62 H -0.009103 0.455049 0.443845 0.057 Uiso 1 1 calc R U . . .
C63 C -0.0662(13) 0.43919(17) 0.5570(11) 0.051(2) Uani 1 1 d . U . . .
H63 H -0.063558 0.450315 0.610107 0.062 Uiso 1 1 calc R U . . .
C64 C -0.1085(13) 0.41952(16) 0.5730(11) 0.050(2) Uani 1 1 d . U . . .
H64 H -0.143432 0.417608 0.631277 0.060 Uiso 1 1 calc R U . . .
Pd3 Pd 0.69055(8) 0.53024(2) 0.74849(7) 0.04300(19) Uani 1 1 d . . . . .
Pd4 Pd 0.86421(7) 0.66286(2) 0.73786(6) 0.03782(17) Uani 1 1 d . U . . .
N9 N 0.6349(10) 0.52592(13) 0.8891(9) 0.0487(18) Uani 1 1 d . U . . .
N10 N 0.8337(9) 0.67577(14) 0.8720(9) 0.0468(16) Uani 1 1 d . U . . .
N11 N 0.4941(10) 0.52662(13) 0.6155(9) 0.0518(19) Uani 1 1 d . U . . .
N12 N 0.6931(9) 0.67650(13) 0.5991(9) 0.0468(17) Uani 1 1 d . U . . .
N13 N 0.7473(10) 0.53362(13) 0.6060(8) 0.0461(17) Uani 1 1 d . U . . .
N14 N 0.8878(9) 0.64730(13) 0.5993(8) 0.0441(17) Uani 1 1 d . U . . .
N15 N 0.8884(10) 0.53426(12) 0.8870(8) 0.0441(17) Uani 1 1 d . U . . .
N16 N 1.0292(9) 0.64747(12) 0.8698(8) 0.0428(17) Uani 1 1 d . U . . .
C65 C 0.6135(13) 0.50746(18) 0.9197(12) 0.057(2) Uani 1 1 d . U . . .
H65 H 0.623267 0.495694 0.877552 0.068 Uiso 1 1 calc R U . . .
C66 C 0.5747(15) 0.50573(19) 1.0191(12) 0.063(2) Uani 1 1 d . U . . .
H66 H 0.552963 0.492775 1.040676 0.076 Uiso 1 1 calc R U . . .
C67 C 0.5697(16) 0.52201(19) 1.0787(13) 0.064(2) Uani 1 1 d . U . . .
H67 H 0.555241 0.520208 1.151187 0.077 Uiso 1 1 calc R U . . .
C68 C 0.5841(14) 0.54234(18) 1.0454(11) 0.0537(19) Uani 1 1 d . U . . .
C69 C 0.6224(12) 0.54301(16) 0.9486(11) 0.050(2) Uani 1 1 d . U . . .
H69 H 0.640330 0.555936 0.923325 0.059 Uiso 1 1 calc R U . . .
C70 C 0.5798(13) 0.55931(18) 1.1085(11) 0.054(2) Uani 1 1 d . U . . .
C71 C 0.5712(13) 0.57649(18) 1.1540(11) 0.052(2) Uani 1 1 d . U . . .
C72 C 0.5724(12) 0.59562(19) 1.2022(11) 0.0500(19) Uani 1 1 d . U . . .
C73 C 0.5439(11) 0.59975(19) 1.3026(10) 0.048(2) Uani 1 1 d . U . . .
H73 H 0.519392 0.589041 1.341843 0.058 Uiso 1 1 calc R U . . .
C74 C 0.5517(11) 0.61968(18) 1.3441(10) 0.050(2) Uani 1 1 d . U . . .
H74 H 0.532626 0.622279 1.413081 0.060 Uiso 1 1 calc R U . . .
C75 C 0.5847(11) 0.63566(19) 1.2932(9) 0.0456(19) Uani 1 1 d . U . . .
H75 H 0.583337 0.649152 1.322424 0.055 Uiso 1 1 calc R U . . .
C76 C 0.6221(11) 0.63212(18) 1.1941(10) 0.0446(18) Uani 1 1 d . U . . .
C77 C 0.6093(11) 0.61218(17) 1.1463(10) 0.0479(19) Uani 1 1 d . U . . .
H77 H 0.625316 0.609610 1.075349 0.058 Uiso 1 1 calc R U . . .
C78 C 0.6546(11) 0.64773(17) 1.1357(10) 0.0438(18) Uani 1 1 d . U . . .
C79 C 0.7007(11) 0.66069(18) 1.0885(10) 0.0471(18) Uani 1 1 d . U . . .
C80 C 0.7520(13) 0.67366(18) 1.0275(11) 0.0517(19) Uani 1 1 d . U . . .
C81 C 0.7805(11) 0.66493(18) 0.9351(10) 0.0440(18) Uani 1 1 d . U . . .
H81 H 0.762042 0.650816 0.915584 0.053 Uiso 1 1 calc R U . . .
C82 C 0.8579(13) 0.69647(19) 0.9058(12) 0.058(2) Uani 1 1 d . U . . .
H82 H 0.903400 0.704459 0.871541 0.069 Uiso 1 1 calc R U . . .
C83 C 0.8194(15) 0.7052(2) 0.9836(13) 0.066(2) Uani 1 1 d . U . . .
H83 H 0.823142 0.719694 0.990059 0.079 Uiso 1 1 calc R U . . .
C84 C 0.7730(14) 0.69432(19) 1.0578(12) 0.060(2) Uani 1 1 d . U . . .
H84 H 0.757471 0.700526 1.122488 0.072 Uiso 1 1 calc R U . . .
C85 C 0.4314(13) 0.50836(18) 0.5922(12) 0.057(2) Uani 1 1 d . U . . .
H85 H 0.481916 0.496520 0.634113 0.069 Uiso 1 1 calc R U . . .
C86 C 0.2962(13) 0.50642(18) 0.5094(12) 0.059(2) Uani 1 1 d . U . . .
H86 H 0.252597 0.493716 0.502162 0.071 Uiso 1 1 calc R U . . .
C87 C 0.2275(14) 0.52231(17) 0.4402(13) 0.061(2) Uani 1 1 d . U . . .
H87 H 0.136040 0.520573 0.378110 0.073 Uiso 1 1 calc R U . . .
C88 C 0.2898(13) 0.54280(17) 0.4571(12) 0.055(2) Uani 1 1 d . U . . .
C89 C 0.4283(13) 0.54314(17) 0.5508(12) 0.053(2) Uani 1 1 d . U . . .
H89 H 0.475402 0.555736 0.567697 0.064 Uiso 1 1 calc R U . . .
C90 C 0.2219(13) 0.56015(18) 0.3910(12) 0.058(2) Uani 1 1 d . U . . .
C91 C 0.1729(13) 0.57647(18) 0.3364(12) 0.057(2) Uani 1 1 d . U . . .
C92 C 0.1210(12) 0.59555(18) 0.2844(11) 0.050(2) Uani 1 1 d . U . . .
C93 C -0.0061(12) 0.59924(18) 0.1829(11) 0.052(2) Uani 1 1 d . U . . .
H93 H -0.065567 0.588011 0.146985 0.062 Uiso 1 1 calc R U . . .
C94 C -0.0502(12) 0.61841(17) 0.1316(10) 0.049(2) Uani 1 1 d . U . . .
H94 H -0.137091 0.620496 0.060889 0.058 Uiso 1 1 calc R U . . .
C95 C 0.0408(11) 0.63503(18) 0.1897(10) 0.0445(19) Uani 1 1 d . U . . .
H95 H 0.012987 0.648488 0.157846 0.053 Uiso 1 1 calc R U . . .
C96 C 0.1684(11) 0.63201(17) 0.2912(10) 0.0415(18) Uani 1 1 d . U . . .
C97 C 0.2101(11) 0.61183(17) 0.3408(11) 0.0465(19) Uani 1 1 d . U . . .
H97 H 0.296984 0.609504 0.411076 0.056 Uiso 1 1 calc R U . . .
C98 C 0.2613(10) 0.64805(17) 0.3439(10) 0.0424(18) Uani 1 1 d . U . . .
C99 C 0.3478(11) 0.66028(17) 0.3900(10) 0.0446(19) Uani 1 1 d . U . . .
C100 C 0.4640(12) 0.67403(17) 0.4595(11) 0.049(2) Uani 1 1 d . U . . .
C101 C 0.5854(11) 0.66554(17) 0.5489(10) 0.0441(19) Uani 1 1 d . U . . .
H101 H 0.589236 0.651599 0.573207 0.053 Uiso 1 1 calc R U . . .
C102 C 0.6975(13) 0.69686(18) 0.5776(12) 0.057(2) Uani 1 1 d . U . . .
H102 H 0.777186 0.704573 0.624445 0.069 Uiso 1 1 calc R U . . .
C103 C 0.5871(14) 0.7054(2) 0.4894(13) 0.070(3) Uani 1 1 d . U . . .
H103 H 0.591410 0.719180 0.466497 0.083 Uiso 1 1 calc R U . . .
C104 C 0.4594(13) 0.69507(18) 0.4248(12) 0.064(3) Uani 1 1 d . U . . .
H104 H 0.379318 0.701704 0.364623 0.077 Uiso 1 1 calc R U . . .
C105 C 0.7525(13) 0.51861(17) 0.5355(11) 0.054(2) Uani 1 1 d . U . . .
H105 H 0.718925 0.505602 0.541962 0.064 Uiso 1 1 calc R U . . .
C106 C 0.8025(14) 0.52079(17) 0.4557(12) 0.054(2) Uani 1 1 d . U . . .
H106 H 0.820318 0.509022 0.419030 0.065 Uiso 1 1 calc R U . . .
C107 C 0.8299(13) 0.54033(18) 0.4241(11) 0.053(2) Uani 1 1 d . U . . .
H107 H 0.856850 0.542396 0.359941 0.063 Uiso 1 1 calc R U . . .
C108 C 0.8150(12) 0.55617(17) 0.4924(10) 0.0470(18) Uani 1 1 d . U . . .
C109 C 0.7680(12) 0.55276(16) 0.5793(10) 0.0444(19) Uani 1 1 d . U . . .
H109 H 0.750411 0.563989 0.620148 0.053 Uiso 1 1 calc R U . . .
C110 C 0.8507(12) 0.57748(16) 0.4825(9) 0.0438(18) Uani 1 1 d . U . . .
C111 C 0.8750(11) 0.59499(16) 0.4867(9) 0.0435(18) Uani 1 1 d . U . . .
C112 C 0.8986(12) 0.61633(16) 0.5006(10) 0.0438(17) Uani 1 1 d . U . . .
C113 C 0.8657(11) 0.62711(15) 0.5806(10) 0.0435(18) Uani 1 1 d . U . . .
H113 H 0.825864 0.620117 0.624443 0.052 Uiso 1 1 calc R U . . .
C114 C 0.9374(12) 0.65788(16) 0.5311(10) 0.0456(19) Uani 1 1 d . U . . .
H114 H 0.954715 0.672106 0.545940 0.055 Uiso 1 1 calc R U . . .
C115 C 0.9629(13) 0.64791(18) 0.4396(11) 0.052(2) Uani 1 1 d . U . . .
H115 H 0.987114 0.655381 0.384628 0.063 Uiso 1 1 calc R U . . .
C116 C 0.9518(12) 0.62716(17) 0.4322(10) 0.050(2) Uani 1 1 d . U . . .
H116 H 0.980415 0.619871 0.379961 0.061 Uiso 1 1 calc R U . . .
C117 C 0.9537(13) 0.51922(17) 0.9593(11) 0.054(2) Uani 1 1 d . U . . .
H117 H 0.912959 0.506189 0.949226 0.065 Uiso 1 1 calc R U . . .
C118 C 1.0831(14) 0.52241(18) 1.0510(12) 0.059(3) Uani 1 1 d . U . . .
H118 H 1.132528 0.511489 1.106574 0.071 Uiso 1 1 calc R U . . .
C119 C 1.1439(14) 0.54117(19) 1.0646(12) 0.059(3) Uani 1 1 d . U . . .
H119 H 1.235613 0.543008 1.125598 0.071 Uiso 1 1 calc R U . . .
C120 C 1.0683(13) 0.55740(17) 0.9874(11) 0.053(2) Uani 1 1 d . U . . .
C121 C 0.9385(12) 0.55269(16) 0.9045(10) 0.0452(19) Uani 1 1 d . U . . .
H121 H 0.880410 0.563517 0.856052 0.054 Uiso 1 1 calc R U . . .
C122 C 1.1127(11) 0.57882(18) 0.9976(10) 0.048(2) Uani 1 1 d . U . . .
C123 C 1.1327(11) 0.59565(17) 0.9880(10) 0.0452(19) Uani 1 1 d . U . . .
C124 C 1.1423(11) 0.61663(16) 0.9728(10) 0.0459(19) Uani 1 1 d . U . . .
C125 C 1.0258(11) 0.62789(15) 0.8892(9) 0.0409(18) Uani 1 1 d . U . . .
H125 H 0.942634 0.620915 0.845910 0.049 Uiso 1 1 calc R U . . .
C126 C 1.1404(11) 0.65866(16) 0.9395(10) 0.045(2) Uani 1 1 d . U . . .
H126 H 1.138568 0.673072 0.928608 0.054 Uiso 1 1 calc R U . . .
C127 C 1.2621(12) 0.64866(18) 1.0306(12) 0.055(2) Uani 1 1 d . U . . .
H127 H 1.339768 0.656515 1.082708 0.067 Uiso 1 1 calc R U . . .
C128 C 1.2656(12) 0.62786(17) 1.0420(11) 0.052(2) Uani 1 1 d . U . . .
H128 H 1.347491 0.620949 1.094241 0.062 Uiso 1 1 calc R U . . .
F1 F 0.0522(12) 0.3642(2) 0.1434(9) 0.119(3) Uani 1 1 d D U . . .
F2 F -0.0702(8) 0.36477(12) 0.2542(8) 0.0673(18) Uani 1 1 d D U . . .
F3 F 0.1601(10) 0.36484(18) 0.3704(10) 0.113(3) Uani 1 1 d D U . . .
F4 F 0.0451(9) 0.33770(14) 0.2527(10) 0.099(3) Uani 1 1 d D U . . .
B1 B 0.0492(13) 0.3592(2) 0.2571(12) 0.072(3) Uani 1 1 d D U . . .
F5 F 0.7148(12) 0.26395(17) 0.5937(14) 0.150(4) Uani 1 1 d D U . . .
F6 F 0.6307(14) 0.2691(2) 0.7275(13) 0.170(5) Uani 1 1 d D U . . .
F7 F 0.6839(11) 0.23797(14) 0.6930(11) 0.114(3) Uani 1 1 d D U . . .
F8 F 0.5092(12) 0.25311(18) 0.5495(12) 0.143(4) Uani 1 1 d D U . . .
B2 B 0.6363(17) 0.2563(3) 0.6413(17) 0.127(4) Uani 1 1 d D U . . .
F9 F 0.2140(15) 0.27174(17) 0.8122(15) 0.168(5) Uani 1 1 d D U . . .
F10 F 0.3996(14) 0.2610(2) 0.9531(15) 0.169(5) Uani 1 1 d D U . . .
F11 F 0.2114(15) 0.25332(19) 0.9618(14) 0.155(4) Uani 1 1 d D U . . .
F12 F 0.2600(11) 0.23821(13) 0.8250(12) 0.117(3) Uani 1 1 d D U . . .
B3 B 0.2686(19) 0.2556(2) 0.8881(18) 0.138(4) Uani 1 1 d D U . . .
F13 F 0.8036(7) 0.45004(12) 0.7552(8) 0.077(2) Uani 1 1 d D U . . .
F14 F 0.8136(13) 0.47492(16) 0.8760(12) 0.124(3) Uani 1 1 d D U . . .
F15 F 0.8987(9) 0.47984(13) 0.7483(10) 0.095(3) Uani 1 1 d D U . . .
F16 F 0.6807(11) 0.47723(19) 0.6670(14) 0.170(5) Uani 1 1 d D U . . .
B4 B 0.7974(15) 0.4703(2) 0.7559(16) 0.090(3) Uani 1 1 d D U . . .
F17 F 0.2949(11) 0.49073(15) 0.2596(12) 0.122(4) Uani 1 1 d D U . . .
F18 F 0.5213(12) 0.4895(2) 0.3354(15) 0.181(5) Uani 1 1 d D U . . .
F19 F 0.4096(12) 0.51821(14) 0.2705(12) 0.123(3) Uani 1 1 d D U . . .
F20 F 0.3853(13) 0.49257(19) 0.1297(14) 0.151(4) Uani 1 1 d D U . . .
B5 B 0.4014(17) 0.4975(2) 0.2475(19) 0.133(4) Uani 1 1 d D U . . .
F21 F 0.8155(12) 0.48117(17) 0.2383(12) 0.132(4) Uani 1 1 d D U . . .
F22 F 0.9978(12) 0.48967(17) 0.3930(12) 0.126(3) Uani 1 1 d D U . . .
F23 F 0.9097(10) 0.51062(11) 0.2362(11) 0.106(3) Uani 1 1 d D U . . .
F24 F 1.0132(14) 0.4822(2) 0.2241(13) 0.150(4) Uani 1 1 d D U . . .
B6 B 0.9267(17) 0.4907(2) 0.2545(19) 0.107(4) Uani 1 1 d D U . . .
F25 F 0.5542(12) 0.5964(2) 0.6390(11) 0.141(4) Uani 1 1 d D U . . .
F26 F 0.6678(11) 0.59562(19) 0.8508(9) 0.126(4) Uani 1 1 d D U . . .
F27 F 0.6794(11) 0.62208(15) 0.7393(9) 0.109(3) Uani 1 1 d D U . . .
F28 F 0.7761(8) 0.59337(11) 0.7405(7) 0.073(2) Uani 1 1 d D U . . .
B7 B 0.6693(15) 0.6014(2) 0.7432(13) 0.091(3) Uani 1 1 d D U . . .
F29 F 0.0275(14) 0.6950(2) 0.7260(17) 0.166(4) Uani 1 1 d D U . . .
F30 F 0.1268(18) 0.7120(3) 0.865(2) 0.196(5) Uani 1 1 d D U . . .
F31 F -0.0384(17) 0.7242(2) 0.7320(19) 0.188(5) Uani 1 1 d D U . . .
F32 F 0.1490(17) 0.7226(2) 0.7175(19) 0.192(6) Uani 1 1 d D U . . .
B8 B 0.060(2) 0.7137(3) 0.737(3) 0.183(5) Uani 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0472
0 1 0 0.0278
0 0 1 0.0640
0 0 -1 0.0640
-1 0 0 0.0617
1 0 0 0.0617
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 N3 87.3(3) . . ?
N1 Pd1 N7 91.4(3) . . ?
N5 Pd1 N1 176.6(3) . . ?
N5 Pd1 N3 89.4(3) . . ?
N5 Pd1 N7 91.8(3) . . ?
N7 Pd1 N3 178.5(4) . . ?
N2 Pd2 N8 88.8(4) . . ?
N4 Pd2 N2 91.4(4) . . ?
N4 Pd2 N8 177.3(3) . . ?
N6 Pd2 N2 175.4(3) . . ?
N6 Pd2 N4 87.3(4) . . ?
N6 Pd2 N8 92.3(4) . . ?
C1 N1 Pd1 123.6(8) . . ?
C5 N1 Pd1 118.2(7) . . ?
C5 N1 C1 118.1(9) . . ?
C17 N2 Pd2 122.4(7) . . ?
C18 N2 Pd2 120.3(7) . . ?
C18 N2 C17 117.2(9) . . ?
C21 N3 Pd1 123.3(7) . . ?
C25 N3 Pd1 116.3(6) . . ?
C25 N3 C21 120.1(9) . . ?
C37 N4 Pd2 119.5(7) . . ?
C37 N4 C38 118.5(10) . . ?
C38 N4 Pd2 121.6(7) . . ?
C41 N5 Pd1 121.7(7) . . ?
C45 N5 Pd1 120.1(6) . . ?
C45 N5 C41 117.4(9) . . ?
C49 N6 Pd2 121.0(7) . . ?
C49 N6 C50 114.9(9) . . ?
C50 N6 Pd2 124.2(7) . . ?
C53 N7 Pd1 121.2(6) . . ?
C57 N7 Pd1 118.5(6) . . ?
C57 N7 C53 120.0(8) . . ?
C61 N8 Pd2 120.1(7) . . ?
C61 N8 C62 119.9(10) . . ?
C62 N8 Pd2 119.6(7) . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.3(11) . . ?
C2 C1 H1 118.8 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.0(10) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(10) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 115.3(10) . . ?
C6 C4 C3 124.3(10) . . ?
C6 C4 C5 120.4(10) . . ?
N1 C5 C4 124.5(9) . . ?
N1 C5 H5 117.8 . . ?
C4 C5 H5 117.8 . . ?
C7 C6 C4 172.7(11) . . ?
C6 C7 C8 174.0(10) . . ?
C7 C8 C9 122.4(9) . . ?
C13 C8 C7 118.2(9) . . ?
C13 C8 C9 119.5(10) . . ?
C8 C9 H9 121.8 . . ?
C10 C9 C8 116.3(9) . . ?
C10 C9 H9 121.8 . . ?
C9 C10 H10 117.1 . . ?
C9 C10 C11 125.9(10) . . ?
C11 C10 H10 117.1 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.7(11) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C13 116.7(10) . . ?
C11 C12 C14 126.8(11) . . ?
C14 C12 C13 116.4(10) . . ?
C8 C13 C12 121.9(9) . . ?
C8 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C15 C14 C12 175.0(13) . . ?
C14 C15 C16 176.7(12) . . ?
C17 C16 C15 117.6(11) . . ?
C17 C16 C20 125.9(11) . . ?
C20 C16 C15 116.5(11) . . ?
N2 C17 H17 119.5 . . ?
C16 C17 N2 121.0(10) . . ?
C16 C17 H17 119.5 . . ?
N2 C18 H18 119.4 . . ?
C19 C18 N2 121.2(11) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 117.8 . . ?
C18 C19 C20 124.4(12) . . ?
C20 C19 H19 117.8 . . ?
C16 C20 C19 110.2(12) . . ?
C16 C20 H20 124.9 . . ?
C19 C20 H20 124.9 . . ?
N3 C21 H21 119.1 . . ?
N3 C21 C22 121.7(11) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 H22 121.0 . . ?
C23 C22 C21 118.0(11) . . ?
C23 C22 H22 121.0 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.5(10) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 C26 121.9(10) . . ?
C25 C24 C23 118.9(11) . . ?
C25 C24 C26 119.1(10) . . ?
N3 C25 C24 120.9(10) . . ?
N3 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C27 C26 C24 173.6(11) . . ?
C26 C27 C28 175.7(11) . . ?
C29 C28 C27 125.2(10) . . ?
C29 C28 C33 116.0(10) . . ?
C33 C28 C27 118.6(9) . . ?
C28 C29 H29 117.5 . . ?
C28 C29 C30 125.1(10) . . ?
C30 C29 H29 117.5 . . ?
C29 C30 H30 121.1 . . ?
C29 C30 C31 117.8(10) . . ?
C31 C30 H30 121.1 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.2(11) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C34 122.9(11) . . ?
C33 C32 C31 117.8(11) . . ?
C33 C32 C34 119.3(10) . . ?
C28 C33 H33 118.5 . . ?
C32 C33 C28 123.1(10) . . ?
C32 C33 H33 118.5 . . ?
C35 C34 C32 174.0(13) . . ?
C34 C35 C36 175.4(14) . . ?
C37 C36 C35 117.7(11) . . ?
C40 C36 C35 121.5(12) . . ?
C40 C36 C37 120.8(12) . . ?
N4 C37 C36 120.3(11) . . ?
N4 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
N4 C38 H38 118.3 . . ?
C39 C38 N4 123.5(11) . . ?
C39 C38 H38 118.3 . . ?
C38 C39 H39 119.7 . . ?
C38 C39 C40 120.6(12) . . ?
C40 C39 H39 119.7 . . ?
C36 C40 C39 116.2(12) . . ?
C36 C40 H40 121.9 . . ?
C39 C40 H40 121.9 . . ?
N5 C41 H41 120.5 . . ?
C42 C41 N5 119.1(10) . . ?
C42 C41 H41 120.5 . . ?
C41 C42 H42 118.9 . . ?
C43 C42 C41 122.1(11) . . ?
C43 C42 H42 118.9 . . ?
C42 C43 H43 119.7 . . ?
C42 C43 C44 120.7(10) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 C46 123.7(9) . . ?
C45 C44 C43 116.6(9) . . ?
C45 C44 C46 119.6(9) . . ?
N5 C45 C44 124.0(9) . . ?
N5 C45 H45 118.0 . . ?
C44 C45 H45 118.0 . . ?
C47 C46 C44 172.1(11) . . ?
C46 C47 C48 172.9(11) . . ?
C49 C48 C47 114.9(9) . . ?
C52 C48 C47 125.7(10) . . ?
C52 C48 C49 119.4(10) . . ?
N6 C49 C48 122.3(9) . . ?
N6 C49 H49 118.9 . . ?
C48 C49 H49 118.9 . . ?
N6 C50 H50 119.0 . . ?
C51 C50 N6 122.0(10) . . ?
C51 C50 H50 119.0 . . ?
C50 C51 H51 119.7 . . ?
C52 C51 C50 120.6(11) . . ?
C52 C51 H51 119.7 . . ?
C48 C52 H52 119.6 . . ?
C51 C52 C48 120.8(12) . . ?
C51 C52 H52 119.6 . . ?
N7 C53 H53 120.3 . . ?
C54 C53 N7 119.4(9) . . ?
C54 C53 H53 120.3 . . ?
C53 C54 H54 118.9 . . ?
C55 C54 C53 122.3(10) . . ?
C55 C54 H54 118.9 . . ?
C54 C55 H55 120.7 . . ?
C54 C55 C56 118.6(9) . . ?
C56 C55 H55 120.7 . . ?
C55 C56 C58 124.1(9) . . ?
C57 C56 C55 115.7(9) . . ?
C57 C56 C58 120.0(9) . . ?
N7 C57 C56 123.9(9) . . ?
N7 C57 H57 118.0 . . ?
C56 C57 H57 118.0 . . ?
C59 C58 C56 174.9(10) . . ?
C58 C59 C60 171.0(12) . . ?
C61 C60 C59 116.5(9) . . ?
C61 C60 C64 117.9(10) . . ?
C64 C60 C59 125.5(10) . . ?
N8 C61 C60 122.6(9) . . ?
N8 C61 H61 118.7 . . ?
C60 C61 H61 118.7 . . ?
N8 C62 H62 119.4 . . ?
N8 C62 C63 121.1(10) . . ?
C63 C62 H62 119.4 . . ?
C62 C63 H63 120.9 . . ?
C62 C63 C64 118.1(10) . . ?
C64 C63 H63 120.9 . . ?
C60 C64 C63 119.9(11) . . ?
C60 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
N9 Pd3 N13 178.2(3) . . ?
N9 Pd3 N15 91.2(4) . . ?
N11 Pd3 N9 87.5(4) . . ?
N11 Pd3 N13 92.4(4) . . ?
N11 Pd3 N15 178.4(4) . . ?
N15 Pd3 N13 89.0(4) . . ?
N10 Pd4 N12 89.3(4) . . ?
N10 Pd4 N14 175.2(4) . . ?
N10 Pd4 N16 93.0(4) . . ?
N14 Pd4 N12 91.0(4) . . ?
N16 Pd4 N12 176.2(4) . . ?
N16 Pd4 N14 86.5(3) . . ?
C65 N9 Pd3 121.0(8) . . ?
C65 N9 C69 122.3(10) . . ?
C69 N9 Pd3 116.7(7) . . ?
C81 N10 Pd4 120.7(8) . . ?
C81 N10 C82 115.3(10) . . ?
C82 N10 Pd4 123.9(7) . . ?
C85 N11 Pd3 122.5(8) . . ?
C89 N11 Pd3 117.2(8) . . ?
C89 N11 C85 120.3(11) . . ?
C101 N12 Pd4 117.0(7) . . ?
C101 N12 C102 124.6(10) . . ?
C102 N12 Pd4 117.9(8) . . ?
C105 N13 Pd3 124.0(8) . . ?
C105 N13 C109 119.2(10) . . ?
C109 N13 Pd3 116.5(7) . . ?
C113 N14 Pd4 122.3(7) . . ?
C113 N14 C114 119.9(9) . . ?
C114 N14 Pd4 117.6(7) . . ?
C117 N15 Pd3 119.5(8) . . ?
C117 N15 C121 122.2(11) . . ?
C121 N15 Pd3 118.0(7) . . ?
C125 N16 Pd4 121.6(7) . . ?
C125 N16 C126 121.6(9) . . ?
C126 N16 Pd4 116.7(7) . . ?
N9 C65 H65 121.2 . . ?
N9 C65 C66 117.6(11) . . ?
C66 C65 H65 121.2 . . ?
C65 C66 H66 120.5 . . ?
C67 C66 C65 119.1(12) . . ?
C67 C66 H66 120.5 . . ?
C66 C67 H67 117.2 . . ?
C66 C67 C68 125.7(13) . . ?
C68 C67 H67 117.2 . . ?
C69 C68 C67 112.1(11) . . ?
C70 C68 C67 125.5(11) . . ?
C70 C68 C69 121.9(11) . . ?
N9 C69 C68 122.8(10) . . ?
N9 C69 H69 118.6 . . ?
C68 C69 H69 118.6 . . ?
C71 C70 C68 172.5(12) . . ?
C70 C71 C72 174.5(14) . . ?
C71 C72 C73 124.6(12) . . ?
C71 C72 C77 116.6(10) . . ?
C73 C72 C77 118.8(11) . . ?
C72 C73 H73 120.6 . . ?
C74 C73 C72 118.7(11) . . ?
C74 C73 H73 120.6 . . ?
C73 C74 H74 117.9 . . ?
C75 C74 C73 124.2(10) . . ?
C75 C74 H74 117.9 . . ?
C74 C75 H75 120.3 . . ?
C74 C75 C76 119.3(11) . . ?
C76 C75 H75 120.3 . . ?
C77 C76 C75 117.5(11) . . ?
C78 C76 C75 122.7(10) . . ?
C78 C76 C77 119.4(10) . . ?
C72 C77 H77 119.4 . . ?
C76 C77 C72 121.2(10) . . ?
C76 C77 H77 119.4 . . ?
C79 C78 C76 171.5(11) . . ?
C78 C79 C80 174.3(11) . . ?
C81 C80 C79 117.3(11) . . ?
C84 C80 C79 121.2(11) . . ?
C84 C80 C81 121.5(12) . . ?
N10 C81 C80 122.7(11) . . ?
N10 C81 H81 118.6 . . ?
C80 C81 H81 118.6 . . ?
N10 C82 H82 119.0 . . ?
C83 C82 N10 122.0(12) . . ?
C83 C82 H82 119.0 . . ?
C82 C83 H83 118.1 . . ?
C82 C83 C84 123.9(13) . . ?
C84 C83 H83 118.1 . . ?
C80 C84 C83 113.7(11) . . ?
C80 C84 H84 123.2 . . ?
C83 C84 H84 123.2 . . ?
N11 C85 H85 119.1 . . ?
N11 C85 C86 121.9(11) . . ?
C86 C85 H85 119.1 . . ?
C85 C86 H86 120.2 . . ?
C87 C86 C85 119.7(12) . . ?
C87 C86 H86 120.2 . . ?
C86 C87 H87 119.2 . . ?
C86 C87 C88 121.6(12) . . ?
C88 C87 H87 119.2 . . ?
C89 C88 C87 113.4(11) . . ?
C90 C88 C87 124.2(12) . . ?
C90 C88 C89 122.3(11) . . ?
N11 C89 C88 122.8(11) . . ?
N11 C89 H89 118.6 . . ?
C88 C89 H89 118.6 . . ?
C91 C90 C88 174.0(14) . . ?
C90 C91 C92 175.5(13) . . ?
C91 C92 C97 114.5(10) . . ?
C93 C92 C91 125.7(12) . . ?
C93 C92 C97 119.8(11) . . ?
C92 C93 H93 118.4 . . ?
C94 C93 C92 123.1(12) . . ?
C94 C93 H93 118.4 . . ?
C93 C94 H94 121.5 . . ?
C93 C94 C95 117.0(10) . . ?
C95 C94 H94 121.5 . . ?
C94 C95 H95 119.1 . . ?
C96 C95 C94 121.7(10) . . ?
C96 C95 H95 119.1 . . ?
C95 C96 C97 119.4(11) . . ?
C95 C96 C98 122.1(10) . . ?
C98 C96 C97 118.4(10) . . ?
C92 C97 C96 119.0(10) . . ?
C92 C97 H97 120.5 . . ?
C96 C97 H97 120.5 . . ?
C99 C98 C96 174.2(11) . . ?
C98 C99 C100 173.8(11) . . ?
C101 C100 C99 118.5(10) . . ?
C101 C100 C104 119.2(11) . . ?
C104 C100 C99 121.7(10) . . ?
N12 C101 C100 120.4(10) . . ?
N12 C101 H101 119.8 . . ?
C100 C101 H101 119.8 . . ?
N12 C102 H102 121.4 . . ?
C103 C102 N12 117.2(12) . . ?
C103 C102 H102 121.4 . . ?
C102 C103 H103 118.0 . . ?
C102 C103 C104 124.1(12) . . ?
C104 C103 H103 118.0 . . ?
C100 C104 C103 114.1(11) . . ?
C100 C104 H104 123.0 . . ?
C103 C104 H104 123.0 . . ?
N13 C105 H105 118.7 . . ?
N13 C105 C106 122.5(11) . . ?
C106 C105 H105 118.7 . . ?
C105 C106 H106 119.6 . . ?
C105 C106 C107 120.8(11) . . ?
C107 C106 H106 119.6 . . ?
C106 C107 H107 122.3 . . ?
C108 C107 C106 115.3(11) . . ?
C108 C107 H107 122.3 . . ?
C107 C108 C109 120.8(11) . . ?
C107 C108 C110 123.7(10) . . ?
C109 C108 C110 115.5(9) . . ?
N13 C109 C108 119.9(10) . . ?
N13 C109 H109 120.0 . . ?
C108 C109 H109 120.0 . . ?
C111 C110 C108 171.5(11) . . ?
C110 C111 C112 174.1(11) . . ?
C113 C112 C111 119.3(10) . . ?
C113 C112 C116 118.0(10) . . ?
C116 C112 C111 122.7(10) . . ?
N14 C113 C112 122.0(10) . . ?
N14 C113 H113 119.0 . . ?
C112 C113 H113 119.0 . . ?
N14 C114 H114 119.7 . . ?
N14 C114 C115 120.6(10) . . ?
C115 C114 H114 119.7 . . ?
C114 C115 H115 121.1 . . ?
C116 C115 C114 117.7(11) . . ?
C116 C115 H115 121.1 . . ?
C112 C116 H116 119.4 . . ?
C115 C116 C112 121.2(11) . . ?
C115 C116 H116 119.4 . . ?
N15 C117 H117 120.9 . . ?
N15 C117 C118 118.2(11) . . ?
C118 C117 H117 120.9 . . ?
C117 C118 H118 119.3 . . ?
C117 C118 C119 121.3(11) . . ?
C119 C118 H118 119.3 . . ?
C118 C119 H119 120.6 . . ?
C118 C119 C120 118.9(12) . . ?
C120 C119 H119 120.6 . . ?
C119 C120 C122 126.1(12) . . ?
C121 C120 C119 114.5(11) . . ?
C121 C120 C122 119.0(10) . . ?
N15 C121 C120 124.3(10) . . ?
N15 C121 H121 117.9 . . ?
C120 C121 H121 117.9 . . ?
C123 C122 C120 170.3(12) . . ?
C122 C123 C124 173.6(13) . . ?
C123 C124 C125 119.6(10) . . ?
C123 C124 C128 122.9(10) . . ?
C125 C124 C128 117.4(10) . . ?
N16 C125 C124 122.3(10) . . ?
N16 C125 H125 118.9 . . ?
C124 C125 H125 118.9 . . ?
N16 C126 H126 120.2 . . ?
N16 C126 C127 119.7(10) . . ?
C127 C126 H126 120.2 . . ?
C126 C127 H127 120.1 . . ?
C128 C127 C126 119.9(11) . . ?
C128 C127 H127 120.1 . . ?
C124 C128 H128 120.7 . . ?
C127 C128 C124 118.5(11) . . ?
C127 C128 H128 120.7 . . ?
F1 B1 F4 102.5(10) . . ?
F2 B1 F1 112.6(11) . . ?
F2 B1 F4 104.3(10) . . ?
F3 B1 F1 115.7(11) . . ?
F3 B1 F2 112.7(10) . . ?
F3 B1 F4 107.6(11) . . ?
F6 B2 F5 111.0(14) . . ?
F6 B2 F8 106.4(13) . . ?
F7 B2 F5 108.5(13) . . ?
F7 B2 F6 111.8(14) . . ?
F7 B2 F8 105.9(14) . . ?
F8 B2 F5 113.2(14) . . ?
F9 B3 F10 101.9(13) . . ?
F9 B3 F12 114.6(15) . . ?
F11 B3 F9 108.2(14) . . ?
F11 B3 F10 114.3(16) . . ?
F11 B3 F12 110.0(13) . . ?
F12 B3 F10 107.7(13) . . ?
F13 B4 F14 104.2(11) . . ?
F13 B4 F15 114.3(11) . . ?
F15 B4 F14 105.6(13) . . ?
F16 B4 F13 112.0(13) . . ?
F16 B4 F14 109.4(13) . . ?
F16 B4 F15 110.9(12) . . ?
F17 B5 F18 114.4(15) . . ?
F17 B5 F19 106.3(14) . . ?
F18 B5 F19 106.4(13) . . ?
F20 B5 F17 109.7(14) . . ?
F20 B5 F18 106.4(14) . . ?
F20 B5 F19 113.7(14) . . ?
F21 B6 F22 97.0(12) . . ?
F23 B6 F21 112.4(13) . . ?
F23 B6 F22 101.0(12) . . ?
F23 B6 F24 116.3(14) . . ?
F24 B6 F21 122.7(15) . . ?
F24 B6 F22 101.5(13) . . ?
F25 B7 F27 105.8(12) . . ?
F25 B7 F28 112.6(12) . . ?
F26 B7 F25 110.6(13) . . ?
F26 B7 F27 110.9(12) . . ?
F26 B7 F28 109.5(12) . . ?
F28 B7 F27 107.4(11) . . ?
F29 B8 F30 90.6(18) . . ?
F29 B8 F31 107.5(18) . . ?
F31 B8 F30 96(2) . . ?
F32 B8 F29 130(2) . . ?
F32 B8 F30 100(2) . . ?
F32 B8 F31 119.7(19) . . ?
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 N1 2.048(8) . ?
Pd1 N3 2.069(7) . ?
Pd1 N5 2.017(8) . ?
Pd1 N7 2.056(8) . ?
Pd2 N2 2.030(9) . ?
Pd2 N4 2.029(10) . ?
Pd2 N6 1.971(9) . ?
Pd2 N8 2.035(10) . ?
N1 C1 1.338(13) . ?
N1 C5 1.317(13) . ?
N2 C17 1.376(13) . ?
N2 C18 1.377(13) . ?
N3 C21 1.346(13) . ?
N3 C25 1.323(14) . ?
N4 C37 1.320(13) . ?
N4 C38 1.364(13) . ?
N5 C41 1.385(13) . ?
N5 C45 1.359(12) . ?
N6 C49 1.375(13) . ?
N6 C50 1.415(14) . ?
N7 C53 1.357(12) . ?
N7 C57 1.300(12) . ?
N8 C61 1.346(13) . ?
N8 C62 1.364(13) . ?
C1 H1 0.9500 . ?
C1 C2 1.391(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.355(16) . ?
C3 H3 0.9500 . ?
C3 C4 1.403(15) . ?
C4 C5 1.413(13) . ?
C4 C6 1.368(15) . ?
C5 H5 0.9500 . ?
C6 C7 1.209(15) . ?
C7 C8 1.443(15) . ?
C8 C9 1.450(13) . ?
C8 C13 1.370(14) . ?
C9 H9 0.9500 . ?
C9 C10 1.312(15) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(16) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(15) . ?
C12 C13 1.423(15) . ?
C12 C14 1.410(15) . ?
C13 H13 0.9500 . ?
C14 C15 1.210(15) . ?
C15 C16 1.442(16) . ?
C16 C17 1.324(17) . ?
C16 C20 1.383(17) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.305(18) . ?
C19 H19 0.9500 . ?
C19 C20 1.465(17) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.368(14) . ?
C22 H22 0.9500 . ?
C22 C23 1.368(16) . ?
C23 H23 0.9500 . ?
C23 C24 1.407(15) . ?
C24 C25 1.363(14) . ?
C24 C26 1.429(15) . ?
C25 H25 0.9500 . ?
C26 C27 1.216(15) . ?
C27 C28 1.423(15) . ?
C28 C29 1.347(15) . ?
C28 C33 1.407(14) . ?
C29 H29 0.9500 . ?
C29 C30 1.347(15) . ?
C30 H30 0.9500 . ?
C30 C31 1.398(15) . ?
C31 H31 0.9500 . ?
C31 C32 1.410(15) . ?
C32 C33 1.351(15) . ?
C32 C34 1.421(16) . ?
C33 H33 0.9500 . ?
C34 C35 1.172(16) . ?
C35 C36 1.473(16) . ?
C36 C37 1.396(17) . ?
C36 C40 1.354(17) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.276(16) . ?
C39 H39 0.9500 . ?
C39 C40 1.426(16) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.346(15) . ?
C42 H42 0.9500 . ?
C42 C43 1.342(15) . ?
C43 H43 0.9500 . ?
C43 C44 1.369(14) . ?
C44 C45 1.359(13) . ?
C44 C46 1.445(13) . ?
C45 H45 0.9500 . ?
C46 C47 1.207(14) . ?
C47 C48 1.446(14) . ?
C48 C49 1.410(15) . ?
C48 C52 1.356(15) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C50 C51 1.386(17) . ?
C51 H51 0.9500 . ?
C51 C52 1.324(17) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C53 C54 1.354(14) . ?
C54 H54 0.9500 . ?
C54 C55 1.346(14) . ?
C55 H55 0.9500 . ?
C55 C56 1.427(13) . ?
C56 C57 1.389(12) . ?
C56 C58 1.443(14) . ?
C57 H57 0.9500 . ?
C58 C59 1.178(14) . ?
C59 C60 1.426(14) . ?
C60 C61 1.376(15) . ?
C60 C64 1.397(14) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C62 C63 1.379(16) . ?
C63 H63 0.9500 . ?
C63 C64 1.417(15) . ?
C64 H64 0.9500 . ?
Pd3 N9 2.053(9) . ?
Pd3 N11 2.039(10) . ?
Pd3 N13 2.075(9) . ?
Pd3 N15 2.070(10) . ?
Pd4 N10 1.961(9) . ?
Pd4 N12 2.052(9) . ?
Pd4 N14 2.045(9) . ?
Pd4 N16 2.040(8) . ?
N9 C65 1.315(14) . ?
N9 C69 1.362(13) . ?
N10 C81 1.359(13) . ?
N10 C82 1.401(15) . ?
N11 C85 1.350(14) . ?
N11 C89 1.328(14) . ?
N12 C101 1.293(14) . ?
N12 C102 1.361(14) . ?
N13 C105 1.305(14) . ?
N13 C109 1.339(13) . ?
N14 C113 1.342(13) . ?
N14 C114 1.368(13) . ?
N15 C117 1.279(14) . ?
N15 C121 1.307(14) . ?
N16 C125 1.304(13) . ?
N16 C126 1.348(14) . ?
C65 H65 0.9500 . ?
C65 C66 1.438(17) . ?
C66 H66 0.9500 . ?
C66 C67 1.290(17) . ?
C67 H67 0.9500 . ?
C67 C68 1.418(16) . ?
C68 C69 1.400(16) . ?
C68 C70 1.349(16) . ?
C69 H69 0.9500 . ?
C70 C71 1.268(16) . ?
C71 C72 1.371(16) . ?
C72 C73 1.393(15) . ?
C72 C77 1.430(17) . ?
C73 H73 0.9500 . ?
C73 C74 1.380(16) . ?
C74 H74 0.9500 . ?
C74 C75 1.343(17) . ?
C75 H75 0.9500 . ?
C75 C76 1.437(14) . ?
C76 C77 1.400(15) . ?
C76 C78 1.376(16) . ?
C77 H77 0.9500 . ?
C78 C79 1.257(16) . ?
C79 C80 1.405(17) . ?
C80 C81 1.395(15) . ?
C80 C84 1.388(17) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C82 C83 1.318(18) . ?
C83 H83 0.9500 . ?
C83 C84 1.410(19) . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C85 C86 1.378(18) . ?
C86 H86 0.9500 . ?
C86 C87 1.321(17) . ?
C87 H87 0.9500 . ?
C87 C88 1.484(16) . ?
C88 C89 1.428(18) . ?
C88 C90 1.384(16) . ?
C89 H89 0.9500 . ?
C90 C91 1.233(16) . ?
C91 C92 1.391(16) . ?
C92 C93 1.388(17) . ?
C92 C97 1.399(16) . ?
C93 H93 0.9500 . ?
C93 C94 1.378(16) . ?
C94 H94 0.9500 . ?
C94 C95 1.429(16) . ?
C95 H95 0.9500 . ?
C95 C96 1.384(15) . ?
C96 C97 1.429(15) . ?
C96 C98 1.406(16) . ?
C97 H97 0.9500 . ?
C98 C99 1.180(15) . ?
C99 C100 1.480(16) . ?
C100 C101 1.391(15) . ?
C100 C104 1.429(16) . ?
C101 H101 0.9500 . ?
C102 H102 0.9500 . ?
C102 C103 1.311(17) . ?
C103 H103 0.9500 . ?
C103 C104 1.445(19) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
C105 C106 1.317(18) . ?
C106 H106 0.9500 . ?
C106 C107 1.407(16) . ?
C107 H107 0.9500 . ?
C107 C108 1.369(15) . ?
C108 C109 1.379(15) . ?
C108 C110 1.472(15) . ?
C109 H109 0.9500 . ?
C110 C111 1.173(14) . ?
C111 C112 1.416(15) . ?
C112 C113 1.364(14) . ?
C112 C116 1.406(15) . ?
C113 H113 0.9500 . ?
C114 H114 0.9500 . ?
C114 C115 1.402(16) . ?
C115 H115 0.9500 . ?
C115 C116 1.362(16) . ?
C116 H116 0.9500 . ?
C117 H117 0.9500 . ?
C117 C118 1.363(18) . ?
C118 H118 0.9500 . ?
C118 C119 1.379(17) . ?
C119 H119 0.9500 . ?
C119 C120 1.394(15) . ?
C120 C121 1.360(17) . ?
C120 C122 1.474(16) . ?
C121 H121 0.9500 . ?
C122 C123 1.140(15) . ?
C123 C124 1.395(15) . ?
C124 C125 1.421(14) . ?
C124 C128 1.441(16) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C126 C127 1.441(16) . ?
C127 H127 0.9500 . ?
C127 C128 1.365(16) . ?
C128 H128 0.9500 . ?
F1 B1 1.394(13) . ?
F2 B1 1.389(13) . ?
F3 B1 1.378(13) . ?
F4 B1 1.407(14) . ?
F5 B2 1.355(16) . ?
F6 B2 1.342(16) . ?
F7 B2 1.335(16) . ?
F8 B2 1.344(16) . ?
F9 B3 1.331(17) . ?
F10 B3 1.356(17) . ?
F11 B3 1.317(17) . ?
F12 B3 1.335(16) . ?
F13 B4 1.327(14) . ?
F14 B4 1.368(15) . ?
F15 B4 1.350(14) . ?
F16 B4 1.317(15) . ?
F17 B5 1.360(16) . ?
F18 B5 1.363(17) . ?
F19 B5 1.374(16) . ?
F20 B5 1.348(17) . ?
F21 B6 1.339(15) . ?
F22 B6 1.434(17) . ?
F23 B6 1.319(15) . ?
F24 B6 1.318(15) . ?
F25 B7 1.338(15) . ?
F26 B7 1.330(14) . ?
F27 B7 1.358(15) . ?
F28 B7 1.338(15) . ?
F29 B8 1.273(17) . ?
F30 B8 1.33(2) . ?
F31 B8 1.292(18) . ?
F32 B8 1.275(17) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 N1 C1 C2 -179.7(9) . . . . ?
Pd1 N1 C5 C4 177.9(7) . . . . ?
Pd1 N3 C21 C22 175.2(9) . . . . ?
Pd1 N3 C25 C24 -179.1(7) . . . . ?
Pd1 N5 C41 C42 170.7(8) . . . . ?
Pd1 N5 C45 C44 -172.2(7) . . . . ?
Pd1 N7 C53 C54 -171.8(8) . . . . ?
Pd1 N7 C57 C56 172.2(7) . . . . ?
Pd2 N2 C17 C16 175.8(9) . . . . ?
Pd2 N2 C18 C19 -178.3(11) . . . . ?
Pd2 N4 C37 C36 -175.1(9) . . . . ?
Pd2 N4 C38 C39 176.3(11) . . . . ?
Pd2 N6 C49 C48 178.0(8) . . . . ?
Pd2 N6 C50 C51 -179.3(10) . . . . ?
Pd2 N8 C61 C60 -173.0(9) . . . . ?
Pd2 N8 C62 C63 176.6(9) . . . . ?
N1 C1 C2 C3 3.4(19) . . . . ?
N2 C18 C19 C20 3(2) . . . . ?
N3 C21 C22 C23 8.8(18) . . . . ?
N4 C38 C39 C40 -1(2) . . . . ?
N5 C41 C42 C43 2.4(18) . . . . ?
N6 C50 C51 C52 0(2) . . . . ?
N7 C53 C54 C55 -2.9(17) . . . . ?
N8 C62 C63 C64 -6.5(18) . . . . ?
C1 N1 C5 C4 1.5(15) . . . . ?
C1 C2 C3 C4 -1.0(19) . . . . ?
C2 C3 C4 C5 -0.8(16) . . . . ?
C2 C3 C4 C6 -179.2(11) . . . . ?
C3 C4 C5 N1 0.7(15) . . . . ?
C5 N1 C1 C2 -3.5(17) . . . . ?
C6 C4 C5 N1 179.1(9) . . . . ?
C7 C8 C9 C10 -178.7(10) . . . . ?
C7 C8 C13 C12 179.2(10) . . . . ?
C8 C9 C10 C11 1.8(17) . . . . ?
C9 C8 C13 C12 1.1(16) . . . . ?
C9 C10 C11 C12 -3.4(18) . . . . ?
C10 C11 C12 C13 3.4(16) . . . . ?
C10 C11 C12 C14 179.7(11) . . . . ?
C11 C12 C13 C8 -2.5(16) . . . . ?
C13 C8 C9 C10 -0.7(15) . . . . ?
C14 C12 C13 C8 -179.2(10) . . . . ?
C15 C16 C17 N2 -179.4(10) . . . . ?
C15 C16 C20 C19 -179.9(12) . . . . ?
C17 N2 C18 C19 -1.9(18) . . . . ?
C17 C16 C20 C19 -2(2) . . . . ?
C18 N2 C17 C16 -0.5(16) . . . . ?
C18 C19 C20 C16 -1(2) . . . . ?
C20 C16 C17 N2 3(2) . . . . ?
C21 N3 C25 C24 7.3(15) . . . . ?
C21 C22 C23 C24 -1.8(18) . . . . ?
C22 C23 C24 C25 -2.3(17) . . . . ?
C22 C23 C24 C26 -179.5(11) . . . . ?
C23 C24 C25 N3 -0.4(16) . . . . ?
C25 N3 C21 C22 -11.8(16) . . . . ?
C26 C24 C25 N3 176.9(9) . . . . ?
C27 C28 C29 C30 175.7(11) . . . . ?
C27 C28 C33 C32 -175.3(11) . . . . ?
C28 C29 C30 C31 -0.1(17) . . . . ?
C29 C28 C33 C32 -0.3(17) . . . . ?
C29 C30 C31 C32 -1.6(17) . . . . ?
C30 C31 C32 C33 2.2(17) . . . . ?
C30 C31 C32 C34 -175.6(11) . . . . ?
C31 C32 C33 C28 -1.3(18) . . . . ?
C33 C28 C29 C30 1.1(17) . . . . ?
C34 C32 C33 C28 176.6(11) . . . . ?
C35 C36 C37 N4 179.5(12) . . . . ?
C35 C36 C40 C39 -177.7(12) . . . . ?
C37 N4 C38 C39 3(2) . . . . ?
C37 C36 C40 C39 4(2) . . . . ?
C38 N4 C37 C36 -1.5(18) . . . . ?
C38 C39 C40 C36 -2(2) . . . . ?
C40 C36 C37 N4 -2(2) . . . . ?
C41 N5 C45 C44 -2.4(14) . . . . ?
C41 C42 C43 C44 -4.8(19) . . . . ?
C42 C43 C44 C45 3.3(16) . . . . ?
C42 C43 C44 C46 -179.2(11) . . . . ?
C43 C44 C45 N5 0.3(14) . . . . ?
C45 N5 C41 C42 1.1(14) . . . . ?
C46 C44 C45 N5 -177.3(9) . . . . ?
C47 C48 C49 N6 -178.9(9) . . . . ?
C47 C48 C52 C51 178.5(13) . . . . ?
C49 N6 C50 C51 -0.6(16) . . . . ?
C49 C48 C52 C51 -3.2(19) . . . . ?
C50 N6 C49 C48 -0.7(15) . . . . ?
C50 C51 C52 C48 2(2) . . . . ?
C52 C48 C49 N6 2.6(16) . . . . ?
C53 N7 C57 C56 -2.1(15) . . . . ?
C53 C54 C55 C56 2.9(17) . . . . ?
C54 C55 C56 C57 -2.3(15) . . . . ?
C54 C55 C56 C58 -177.6(11) . . . . ?
C55 C56 C57 N7 2.0(15) . . . . ?
C57 N7 C53 C54 2.4(15) . . . . ?
C58 C56 C57 N7 177.5(9) . . . . ?
C59 C60 C61 N8 179.6(10) . . . . ?
C59 C60 C64 C63 176.9(12) . . . . ?
C61 N8 C62 C63 3.2(17) . . . . ?
C61 C60 C64 C63 -3.1(18) . . . . ?
C62 N8 C61 C60 0.4(17) . . . . ?
C62 C63 C64 C60 6.4(19) . . . . ?
C64 C60 C61 N8 -0.4(17) . . . . ?
Pd3 N9 C65 C66 -179.9(9) . . . . ?
Pd3 N9 C69 C68 179.5(10) . . . . ?
Pd3 N11 C85 C86 174.9(10) . . . . ?
Pd3 N11 C89 C88 -178.6(9) . . . . ?
Pd3 N13 C105 C106 -172.5(10) . . . . ?
Pd3 N13 C109 C108 175.4(9) . . . . ?
Pd3 N15 C117 C118 -179.0(9) . . . . ?
Pd3 N15 C121 C120 -176.7(9) . . . . ?
Pd4 N10 C81 C80 -177.3(9) . . . . ?
Pd4 N10 C82 C83 170.6(10) . . . . ?
Pd4 N12 C101 C100 176.4(8) . . . . ?
Pd4 N12 C102 C103 -179.4(11) . . . . ?
Pd4 N14 C113 C112 -171.0(8) . . . . ?
Pd4 N14 C114 C115 176.5(9) . . . . ?
Pd4 N16 C125 C124 174.7(8) . . . . ?
Pd4 N16 C126 C127 -177.4(8) . . . . ?
N9 C65 C66 C67 -4(2) . . . . ?
N10 C82 C83 C84 12(2) . . . . ?
N11 C85 C86 C87 7(2) . . . . ?
N12 C102 C103 C104 7(2) . . . . ?
N13 C105 C106 C107 -12(2) . . . . ?
N14 C114 C115 C116 -7.6(18) . . . . ?
N15 C117 C118 C119 -1(2) . . . . ?
N16 C126 C127 C128 2.7(18) . . . . ?
C65 N9 C69 C68 -0.9(19) . . . . ?
C65 C66 C67 C68 8(2) . . . . ?
C66 C67 C68 C69 -8(2) . . . . ?
C66 C67 C68 C70 -179.5(15) . . . . ?
C67 C68 C69 N9 4.0(19) . . . . ?
C69 N9 C65 C66 0.4(19) . . . . ?
C70 C68 C69 N9 176.0(12) . . . . ?
C71 C72 C73 C74 178.5(12) . . . . ?
C71 C72 C77 C76 -175.8(11) . . . . ?
C72 C73 C74 C75 0.4(18) . . . . ?
C73 C72 C77 C76 2.6(18) . . . . ?
C73 C74 C75 C76 -3.7(17) . . . . ?
C74 C75 C76 C77 6.2(16) . . . . ?
C74 C75 C76 C78 178.7(11) . . . . ?
C75 C76 C77 C72 -5.7(16) . . . . ?
C77 C72 C73 C74 0.2(18) . . . . ?
C78 C76 C77 C72 -178.4(11) . . . . ?
C79 C80 C81 N10 -178.3(10) . . . . ?
C79 C80 C84 C83 -177.4(12) . . . . ?
C81 N10 C82 C83 -6.5(18) . . . . ?
C81 C80 C84 C83 2.4(19) . . . . ?
C82 N10 C81 C80 -0.1(16) . . . . ?
C82 C83 C84 C80 -9(2) . . . . ?
C84 C80 C81 N10 1.9(19) . . . . ?
C85 N11 C89 C88 1.4(19) . . . . ?
C85 C86 C87 C88 -5(2) . . . . ?
C86 C87 C88 C89 2(2) . . . . ?
C86 C87 C88 C90 -177.5(14) . . . . ?
C87 C88 C89 N11 0.4(18) . . . . ?
C89 N11 C85 C86 -5.2(19) . . . . ?
C90 C88 C89 N11 179.5(12) . . . . ?
C91 C92 C93 C94 -177.1(12) . . . . ?
C91 C92 C97 C96 177.7(11) . . . . ?
C92 C93 C94 C95 -1.3(18) . . . . ?
C93 C92 C97 C96 -0.7(17) . . . . ?
C93 C94 C95 C96 1.2(17) . . . . ?
C94 C95 C96 C97 -0.9(16) . . . . ?
C94 C95 C96 C98 176.1(10) . . . . ?
C95 C96 C97 C92 0.7(16) . . . . ?
C97 C92 C93 C94 1.1(19) . . . . ?
C98 C96 C97 C92 -176.5(10) . . . . ?
C99 C100 C101 N12 170.9(10) . . . . ?
C99 C100 C104 C103 -171.1(12) . . . . ?
C101 N12 C102 C103 -7(2) . . . . ?
C101 C100 C104 C103 0.2(19) . . . . ?
C102 N12 C101 C100 4.4(18) . . . . ?
C102 C103 C104 C100 -4(2) . . . . ?
C104 C100 C101 N12 -0.7(17) . . . . ?
C105 N13 C109 C108 -10.2(17) . . . . ?
C105 C106 C107 C108 6.9(19) . . . . ?
C106 C107 C108 C109 -3.9(18) . . . . ?
C106 C107 C108 C110 174.1(12) . . . . ?
C107 C108 C109 N13 5.7(18) . . . . ?
C109 N13 C105 C106 13.6(19) . . . . ?
C110 C108 C109 N13 -172.5(10) . . . . ?
C111 C112 C113 N14 178.9(10) . . . . ?
C111 C112 C116 C115 174.5(12) . . . . ?
C113 N14 C114 C115 1.3(16) . . . . ?
C113 C112 C116 C115 -3.7(18) . . . . ?
C114 N14 C113 C112 4.0(16) . . . . ?
C114 C115 C116 C112 8.7(18) . . . . ?
C116 C112 C113 N14 -2.8(17) . . . . ?
C117 N15 C121 C120 9.2(18) . . . . ?
C117 C118 C119 C120 4(2) . . . . ?
C118 C119 C120 C121 0.1(19) . . . . ?
C118 C119 C120 C122 173.7(13) . . . . ?
C119 C120 C121 N15 -6.3(17) . . . . ?
C121 N15 C117 C118 -4.9(18) . . . . ?
C122 C120 C121 N15 179.6(10) . . . . ?
C123 C124 C125 N16 -179.0(10) . . . . ?
C123 C124 C128 C127 -173.4(12) . . . . ?
C125 N16 C126 C127 5.0(16) . . . . ?
C125 C124 C128 C127 4.5(17) . . . . ?
C126 N16 C125 C124 -7.9(16) . . . . ?
C126 C127 C128 C124 -7.2(19) . . . . ?
C128 C124 C125 N16 3.0(16) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.755(9)
2 0.245(9)
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0001 -0.9998 0.0001 0.0101 -0.0182 -0.0111
0.0001 0.9998 -0.0001 -0.0101 0.0182 0.0111
-0.0016 0.0007 1.0012 0.1290 0.0747 -0.0048
0.0016 -0.0007 -1.0012 -0.1290 -0.0747 0.0048
-0.9990 0.0006 -0.0015 -0.0283 -0.0901 0.1218
0.9990 -0.0006 0.0015 0.0283 0.0901 -0.1218
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 -0.179 -0.526 -0.536 2068.2 555.6 '24 acetonitrile'
2 0.093 0.053 0.830 14.7 0.0 ?
3 -0.093 0.553 0.170 14.7 1.3 ?
4 0.200 0.909 0.175 13.5 0.5 ?
5 0.800 0.409 0.825 13.5 0.0 ?
