# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rj09
_database_code_depnum_ccdc_archive 'CCDC 2236122'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2023-01-13 deposited with the CCDC.	2023-04-14 downloaded from the CCDC.
;
_audit_creation_date             2023-01-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C128 H80 N16 Pd4'
_chemical_formula_sum            'C128 H80 N16 Pd4'
_chemical_formula_weight         2267.68
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C128 H80 N16 Pd4'
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   25.5096(19)
_cell_length_b                   16.3107(10)
_cell_length_c                   41.832(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.765(6)
_cell_angle_gamma                90
_cell_volume                     17153(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4727
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      46.6720
_cell_measurement_theta_min      3.4100
_shelx_estimated_absorpt_T_max   0.756
_shelx_estimated_absorpt_T_min   0.354
_exptl_absorpt_coefficient_mu    3.617
_exptl_absorpt_correction_T_max  0.708
_exptl_absorpt_correction_T_min  0.349
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    0.878
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4576
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.1165
0 -1 0 0.1449
1 -1 -2 0.1793
-1 1 2 0.1621
-1 0 2 0.1286
1 0 -2 0.2203
1 -2 -2 0.1540
-1 2 2 0.1499
-1 -2 2 0.1356
-1 -1 2 0.1406
-1 0 -1 0.0532
2 -1 1 0.0925
4 -8 16 0.1035
16 -3 -1 0.1194
-4 10 -8 0.1007
-13 6 7 0.1328
-16 0 7 0.0867
-11 6 -11 0.0668
2 7 -20 0.1589
13 -2 11 0.0456
12 3 14 0.0460
8 0 22 0.0619
-14 -1 -11 0.0403
14 1 10 0.0425
12 0 16 0.0363
-4 -1 -25 0.1556
-10 -5 -15 0.0769

_exptl_crystal_size_max          0.362
_exptl_crystal_size_mid          0.259
_exptl_crystal_size_min          0.082
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
-0.0004 1.0004 -0.0004 0.0040 -0.0781 -0.0530
0.0004 -1.0004 0.0004 -0.0040 0.0781 0.0530
0.9999 -1.0024 -1.9996 -0.0113 0.1274 -0.0198
-0.9999 1.0024 1.9996 0.0113 -0.1274 0.0198
-0.9995 0.0019 1.9999 0.0073 -0.0493 0.0728
0.9995 -0.0019 -1.9999 -0.0073 0.0493 -0.0728
1.0002 -2.0028 -1.9992 -0.0153 0.2055 0.0331
-1.0002 2.0028 1.9992 0.0153 -0.2055 -0.0331
-0.9988 -1.9989 2.0007 -0.0006 0.1070 0.1788
-0.9992 -0.9985 2.0003 0.0034 0.0289 0.1258
-1.0003 0.0000 -1.0004 0.0770 0.0026 0.0018
2.0006 -1.0011 1.0011 -0.1347 0.0902 0.0256
4.3164 -7.6457 15.9386 -0.6317 0.3858 0.6724
15.5894 -3.3199 -1.0607 -0.8263 0.5060 -0.2475
-4.2312 9.5303 -8.2497 0.4563 -0.6642 -0.5921
-12.9159 6.4941 6.8543 0.5607 -0.8146 0.1485
-16.4747 -0.3030 7.1666 0.7180 -0.3412 0.6067
-11.1623 5.5838 -10.7217 0.8705 -0.4149 -0.2647
1.8653 7.1626 -19.9925 0.3916 -0.1876 -0.9008
13.4671 -1.6242 11.2702 -0.9915 0.1299 0.0091
11.8554 2.7434 14.0562 -0.9523 -0.2828 -0.1150
7.5770 0.0898 21.6862 -0.9097 -0.2697 0.3156
-13.6891 -1.1456 -10.9709 0.9856 0.0780 0.1503
13.9389 1.3658 10.1537 -0.9792 -0.0774 -0.1878
11.6028 -0.3115 15.8484 -0.9923 -0.0788 0.0957
-3.6832 -0.5792 -25.0251 0.7760 0.4225 -0.4683
-10.1265 -4.6838 -14.7457 0.8677 0.4716 0.1573

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1072
_diffrn_reflns_av_unetI/netI     0.1293
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            54539
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        50.432
_diffrn_reflns_theta_max         50.432
_diffrn_reflns_theta_min         2.914
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2817
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00  16.00   1.00   15.00    --  -40.91  75.00 -23.00   88
  2  ω     15.00  42.00   1.00   15.00    --   40.91 -75.00-150.00   27
  3  ω     30.00 137.00   1.00   40.00    --  105.15 -75.00-150.00  107
  4  ω    102.00 162.00   1.00   40.00    --  105.15  75.00 -23.00   60
  5  ω   -115.00 -16.00   1.00   15.00    --  -40.91 -38.00  30.00   99
  6  ω    -21.00   5.00   1.00   15.00    --   40.91 -77.00   0.00   26
  7  ω    -33.00  64.00   1.00   15.00    --   40.91 -19.00-180.00   97
  8  ω     26.00  51.00   1.00   15.00    --   40.91 -77.00   0.00   25
  9  ω     29.00 131.00   1.00   40.00    --  105.15 -30.00-150.00  102
 10  ω    105.00 177.00   1.00   40.00    --  105.15 111.00 -60.00   72
 11  ω    109.00 155.00   1.00   40.00    --  105.15 111.00-180.00   46
 12  ω    106.00 134.00   1.00   40.00    --  105.15  77.00-150.00   28
 13  ω    113.00 167.00   1.00   40.00    --  105.15 111.00-150.00   54
 14  ω     42.00 104.00   1.00   40.00    --  105.15 -94.00  60.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0537399000
_diffrn_orient_matrix_UB_12      0.0039429000
_diffrn_orient_matrix_UB_13      -0.0231902000
_diffrn_orient_matrix_UB_21      0.0146499000
_diffrn_orient_matrix_UB_22      -0.0781072000
_diffrn_orient_matrix_UB_23      -0.0172319000
_diffrn_orient_matrix_UB_31      -0.0255449000
_diffrn_orient_matrix_UB_32      -0.0529590000
_diffrn_orient_matrix_UB_33      0.0236997000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6785
_reflns_number_total             17792
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1093
_refine_ls_number_reflns         17792
_refine_ls_number_restraints     1698
_refine_ls_R_factor_all          0.1757
_refine_ls_R_factor_gt           0.1176
_refine_ls_restrained_S_all      0.927
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3319
_refine_ls_wR_factor_ref         0.3568
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C6-C4 \\sim C8-C7 \\sim C18-C16 \\sim C20-C19 \\sim C47-C50 \\sim C51-C52
\\sim C58-C56 \\sim C59-C60 ~
 C67-C70 \\sim C71-C72 \\sim C78-C76 \\sim C79-C80 \\sim C30-C27 \\sim C32-C31
\\sim C36-C38 \\sim C39-C40
 \\sim C87-C90 \\sim C91-C92 \\sim C98-C94 \\sim C100-C99 \\sim C108-C110 \\sim
C111-C112 \\sim C122-C120 ~
 C124-C123
 with sigma of 0.02
 C111-C110 \\sim C122-C123 \\sim C70-C71 \\sim C78-C79 \\sim C39-C38 \\sim
C31-C30 \\sim C50-C51 \\sim C58-
 C59 \\sim C91-C90 \\sim C99-C98 \\sim C19-C18 \\sim C6-C7
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C29) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(N7)
\\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C65) \\sim Ueq,
Uanis(C32) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C87) \\sim Ueq,
Uanis(C86) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(N8) \\sim Ueq, Uanis(C89)
\\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C93) \\sim Ueq,
Uanis(C92) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C33) \\sim Ueq, Uanis(C125) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C17(H17), C15(H15), C14(H14), C13(H13),
 C25(H25), C26(H26), C28(H28), C29(H29), C45(H45), C46(H46), C48(H48), C49(H49),
  C12(H12), C9(H9), C10(H10), C11(H11), C23(H23), C22(H22), C21(H21), C24(H24),
 C69(H69), C68(H68), C66(H66), C65(H65), C62(H62), C61(H61), C64(H64), C63(H63),
  C109(H109), C107(H107), C106(H106), C105(H105), C117(H117), C118(H118),
 C119(H119), C121(H121), C82(H82), C81(H81), C84(H84), C83(H83), C115(H115),
 C114(H114), C113(H113), C116(H116), C127(H127), C126(H126), C125(H125),
 C128(H128), C102(H102), C101(H101), C104(H104), C103(H103), C42(H42), C41(H41),
  C44(H44), C43(H43), C33(H33), C34(H34), C35(H35), C37(H37), C53(H53),
 C54(H54), C55(H55), C57(H57), C77(H77), C75(H75), C74(H74), C73(H73), C86(H86),
  C85(H85), C89(H89), C88(H88), C93(H93), C97(H97), C96(H96), C95(H95)
5.b Fitted hexagon refined as free rotating group:
 N1(C1,C2,C3,C4,C5), N2(C17,C16,C15,C14,C13), N3(C25,C26,C27,C28,C29), N4(C45,
 C46,C47,C48,C49), N5(C12,C8,C9,C10,C11), N6(C23,C22,C21,C20,C24), N7(C69,C68,
 C67,C66,C65), N9(C62,C61,C60,C64,C63), N10(C109,C108,C107,C106,C105), N11(C117,
 C118,C119,C120,C121), N12(C82,C81,C80,C84,C83), N13(C115,C114,C113,C112,C116),
 N14(C127,C126,C125,C124,C128), N15(C102,C101,C100,C104,C103), N16(C42,C41,C40,
 C44,C43), C32(C33,C34,C35,C36,C37), C52(C53,C54,C55,C56,C57), C72(C77,C76,C75,
 C74,C73), C87(C86,C85,N8,C89,C88), C94(C93,C92,C97,C96,C95)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.13357(5) 0.08419(8) 0.55354(4) 0.1204(6) Uani 1 1 d . . . . .
Pd2 Pd 0.13937(7) 0.62545(8) 0.56872(5) 0.1561(8) Uani 1 1 d . . . . .
Pd3 Pd 0.75139(6) 0.35745(8) 0.63294(4) 0.1129(5) Uani 1 1 d . . . . .
Pd4 Pd 0.65527(7) 0.36216(9) 0.81593(4) 0.1451(7) Uani 1 1 d . . . . .
N1 N 0.1054(3) 0.1257(6) 0.5077(2) 0.106(3) Uani 1 1 d G . . . .
C1 C 0.0893(4) 0.0745(4) 0.4813(3) 0.127(5) Uani 1 1 d G . . . .
H1 H 0.091421 0.016684 0.484014 0.152 Uiso 1 1 calc R U . . .
C2 C 0.0702(4) 0.1078(6) 0.4510(2) 0.119(5) Uani 1 1 d G . . . .
H2 H 0.059213 0.072822 0.432984 0.143 Uiso 1 1 calc R U . . .
C3 C 0.0671(4) 0.1924(6) 0.4471(2) 0.124(5) Uani 1 1 d G . . . .
H3 H 0.054026 0.215217 0.426391 0.149 Uiso 1 1 calc R U . . .
C4 C 0.0832(4) 0.2437(4) 0.4735(3) 0.110(5) Uani 1 1 d DG . . . .
C5 C 0.1023(4) 0.2103(5) 0.5038(2) 0.104(4) Uani 1 1 d G . . . .
H5 H 0.113256 0.245340 0.521859 0.124 Uiso 1 1 calc R U . . .
N2 N 0.0657(3) 0.1263(6) 0.5687(2) 0.109(3) Uani 1 1 d G . . . .
C17 C 0.0657(4) 0.2024(6) 0.5836(2) 0.102(4) Uani 1 1 d G . . . .
H17 H 0.098054 0.231896 0.589368 0.123 Uiso 1 1 calc R U . . .
C16 C 0.0184(5) 0.2353(5) 0.5902(2) 0.108(4) Uani 1 1 d DG . . . .
C15 C -0.0289(4) 0.1921(7) 0.5819(3) 0.130(6) Uani 1 1 d G . . . .
H15 H -0.061207 0.214645 0.586352 0.156 Uiso 1 1 calc R U . . .
C14 C -0.0289(3) 0.1160(7) 0.5669(3) 0.163(8) Uani 1 1 d G . . . .
H14 H -0.061250 0.086507 0.561192 0.196 Uiso 1 1 calc R U . . .
C13 C 0.0184(4) 0.0831(5) 0.5603(3) 0.152(8) Uani 1 1 d G . . . .
H13 H 0.018359 0.031062 0.550120 0.183 Uiso 1 1 calc R U . . .
N3 N 0.1603(5) 0.0541(6) 0.5997(2) 0.130(4) Uani 1 1 d G . . . .
C25 C 0.1352(4) 0.0037(6) 0.6192(3) 0.131(5) Uani 1 1 d G . . . .
H25 H 0.101199 -0.018859 0.610982 0.157 Uiso 1 1 calc R U . . .
C26 C 0.1596(6) -0.0139(7) 0.6507(3) 0.144(5) Uani 1 1 d G . . . .
H26 H 0.142420 -0.048357 0.664061 0.173 Uiso 1 1 calc R U . . .
C27 C 0.2093(6) 0.0191(8) 0.6628(2) 0.149(6) Uani 1 1 d DG . . . .
C28 C 0.2345(4) 0.0695(9) 0.6433(3) 0.184(9) Uani 1 1 d G . . . .
H28 H 0.268462 0.092047 0.651558 0.221 Uiso 1 1 calc R U . . .
C29 C 0.2100(5) 0.0871(7) 0.6118(3) 0.155(6) Uani 1 1 d G U . . .
H29 H 0.227242 0.121547 0.598478 0.186 Uiso 1 1 calc R U . . .
N4 N 0.2008(4) 0.0498(8) 0.5383(3) 0.146(4) Uani 1 1 d G . . . .
C45 C 0.2103(4) -0.0339(7) 0.5367(4) 0.170(8) Uani 1 1 d G . . . .
H45 H 0.183879 -0.072046 0.540407 0.205 Uiso 1 1 calc R U . . .
C46 C 0.2587(5) -0.0617(6) 0.5297(4) 0.192(10) Uani 1 1 d G . . . .
H46 H 0.265205 -0.118840 0.528635 0.230 Uiso 1 1 calc R U . . .
C47 C 0.2974(4) -0.0058(9) 0.5244(4) 0.165(7) Uani 1 1 d DG . . . .
C48 C 0.2878(5) 0.0779(8) 0.5260(3) 0.160(5) Uani 1 1 d G U . . .
H48 H 0.314260 0.116050 0.522305 0.191 Uiso 1 1 calc R U . . .
C49 C 0.2395(6) 0.1057(6) 0.5330(3) 0.164(6) Uani 1 1 d G U . . .
H49 H 0.232934 0.162845 0.534077 0.197 Uiso 1 1 calc R U . . .
N5 N 0.0982(4) 0.5954(6) 0.5275(2) 0.123(3) Uani 1 1 d G . . . .
C12 C 0.1057(4) 0.5164(5) 0.5167(3) 0.124(5) Uani 1 1 d G . . . .
H12 H 0.132277 0.482192 0.528630 0.149 Uiso 1 1 calc R U . . .
C8 C 0.0744(5) 0.4873(5) 0.4886(3) 0.111(5) Uani 1 1 d DG . . . .
C9 C 0.0356(5) 0.5374(7) 0.4712(2) 0.149(7) Uani 1 1 d G . . . .
H9 H 0.014223 0.517516 0.451893 0.179 Uiso 1 1 calc R U . . .
C10 C 0.0281(4) 0.6164(6) 0.4819(3) 0.155(7) Uani 1 1 d G . . . .
H10 H 0.001539 0.650594 0.470036 0.186 Uiso 1 1 calc R U . . .
C11 C 0.0594(4) 0.6454(4) 0.5101(3) 0.128(5) Uani 1 1 d G . . . .
H11 H 0.054224 0.699472 0.517477 0.153 Uiso 1 1 calc R U . . .
N6 N 0.0763(4) 0.5914(7) 0.5888(2) 0.142(4) Uani 1 1 d G . . . .
C23 C 0.0337(5) 0.6414(5) 0.5927(3) 0.131(5) Uani 1 1 d G . . . .
H23 H 0.034716 0.698284 0.588034 0.157 Uiso 1 1 calc R U . . .
C22 C -0.0103(4) 0.6080(7) 0.6035(3) 0.164(7) Uani 1 1 d G . . . .
H22 H -0.039421 0.642161 0.606155 0.197 Uiso 1 1 calc R U . . .
C21 C -0.0118(4) 0.5247(8) 0.6103(3) 0.141(5) Uani 1 1 d G . . . .
H21 H -0.041849 0.501953 0.617661 0.169 Uiso 1 1 calc R U . . .
C20 C 0.0308(5) 0.4748(5) 0.6064(3) 0.134(5) Uani 1 1 d DG . . . .
C24 C 0.0749(4) 0.5081(6) 0.5956(3) 0.126(5) Uani 1 1 d G . . . .
H24 H 0.103996 0.473987 0.592923 0.151 Uiso 1 1 calc R U . . .
N7 N 0.2027(5) 0.6528(9) 0.5449(3) 0.152(4) Uani 1 1 d G U . . .
C69 C 0.2451(6) 0.5982(7) 0.5515(3) 0.172(6) Uani 1 1 d G U . . .
H69 H 0.245050 0.556934 0.567498 0.206 Uiso 1 1 calc R U . . .
C68 C 0.2874(5) 0.6042(8) 0.5346(4) 0.166(6) Uani 1 1 d G U . . .
H68 H 0.316336 0.566887 0.539114 0.199 Uiso 1 1 calc R U . . .
C67 C 0.2874(5) 0.6646(9) 0.5112(3) 0.154(6) Uani 1 1 d DG . . . .
C66 C 0.2451(7) 0.7191(7) 0.5046(3) 0.163(6) Uani 1 1 d G . . . .
H66 H 0.245090 0.760435 0.488635 0.196 Uiso 1 1 calc R U . . .
C65 C 0.2027(5) 0.7132(7) 0.5215(4) 0.167(5) Uani 1 1 d G U . . .
H65 H 0.173803 0.750484 0.517018 0.200 Uiso 1 1 calc R U . . .
N9 N 0.7053(4) 0.2636(5) 0.6125(2) 0.110(3) Uani 1 1 d G . . . .
C62 C 0.7179(3) 0.2229(6) 0.5856(3) 0.119(5) Uani 1 1 d G . . . .
H62 H 0.748676 0.238085 0.577027 0.143 Uiso 1 1 calc R U . . .
C61 C 0.6855(4) 0.1599(6) 0.5713(2) 0.114(4) Uani 1 1 d G . . . .
H61 H 0.694050 0.132043 0.552891 0.137 Uiso 1 1 calc R U . . .
C60 C 0.6404(4) 0.1376(5) 0.5838(3) 0.097(4) Uani 1 1 d DG . . . .
C64 C 0.6278(3) 0.1783(6) 0.6107(3) 0.112(4) Uani 1 1 d G . . . .
H64 H 0.597058 0.163085 0.619298 0.134 Uiso 1 1 calc R U . . .
C63 C 0.6603(4) 0.2413(6) 0.6251(2) 0.104(4) Uani 1 1 d G . . . .
H63 H 0.651683 0.269127 0.643434 0.125 Uiso 1 1 calc R U . . .
N10 N 0.7992(5) 0.2756(6) 0.6586(3) 0.125(4) Uani 1 1 d G . . . .
C109 C 0.7895(4) 0.2537(6) 0.6892(3) 0.116(4) Uani 1 1 d G . . . .
H109 H 0.757422 0.270070 0.696053 0.139 Uiso 1 1 calc R U . . .
C108 C 0.8269(5) 0.2079(7) 0.7099(2) 0.128(5) Uani 1 1 d DG . . . .
C107 C 0.8739(5) 0.1839(7) 0.6999(3) 0.153(7) Uani 1 1 d G . . . .
H107 H 0.899391 0.152624 0.713996 0.184 Uiso 1 1 calc R U . . .
C106 C 0.8835(5) 0.2058(8) 0.6693(4) 0.184(9) Uani 1 1 d G . . . .
H106 H 0.915594 0.189444 0.662492 0.221 Uiso 1 1 calc R U . . .
C105 C 0.8461(6) 0.2516(8) 0.6487(2) 0.161(7) Uani 1 1 d G . . . .
H105 H 0.852712 0.266577 0.627768 0.193 Uiso 1 1 calc R U . . .
N11 N 0.7946(4) 0.4486(5) 0.6567(3) 0.110(3) Uani 1 1 d G . . . .
C117 C 0.8319(5) 0.4934(8) 0.6434(2) 0.181(10) Uani 1 1 d G . . . .
H117 H 0.836615 0.483259 0.621653 0.217 Uiso 1 1 calc R U . . .
C118 C 0.8623(5) 0.5529(7) 0.6617(3) 0.155(7) Uani 1 1 d G . . . .
H118 H 0.887765 0.583523 0.652551 0.186 Uiso 1 1 calc R U . . .
C119 C 0.8554(5) 0.5677(7) 0.6935(3) 0.170(8) Uani 1 1 d G . . . .
H119 H 0.876166 0.608413 0.705997 0.204 Uiso 1 1 calc R U . . .
C120 C 0.8181(5) 0.5229(7) 0.7068(2) 0.130(5) Uani 1 1 d DG . . . .
C121 C 0.7877(4) 0.4634(6) 0.6885(3) 0.107(4) Uani 1 1 d G . . . .
H121 H 0.762269 0.432773 0.697649 0.129 Uiso 1 1 calc R U . . .
N12 N 0.7062(4) 0.4383(5) 0.6056(3) 0.114(3) Uani 1 1 d G . . . .
C82 C 0.7186(4) 0.4617(7) 0.5758(3) 0.138(6) Uani 1 1 d G . . . .
H82 H 0.752014 0.447113 0.570322 0.165 Uiso 1 1 calc R U . . .
C81 C 0.6822(5) 0.5064(7) 0.5541(2) 0.124(5) Uani 1 1 d G . . . .
H81 H 0.690718 0.522339 0.533788 0.149 Uiso 1 1 calc R U . . .
C80 C 0.6333(5) 0.5277(6) 0.5622(3) 0.126(5) Uani 1 1 d DG . . . .
C84 C 0.6209(4) 0.5043(7) 0.5920(3) 0.126(5) Uani 1 1 d G . . . .
H84 H 0.587469 0.518899 0.597508 0.151 Uiso 1 1 calc R U . . .
C83 C 0.6573(5) 0.4596(6) 0.6137(2) 0.125(5) Uani 1 1 d G . . . .
H83 H 0.648765 0.443673 0.634042 0.150 Uiso 1 1 calc R U . . .
N13 N 0.7105(4) 0.2726(6) 0.8201(4) 0.140(4) Uani 1 1 d G . . . .
C115 C 0.7301(5) 0.2372(8) 0.8500(3) 0.157(7) Uani 1 1 d G . . . .
H115 H 0.715711 0.252565 0.868611 0.189 Uiso 1 1 calc R U . . .
C114 C 0.7706(5) 0.1794(8) 0.8525(3) 0.154(6) Uani 1 1 d G . . . .
H114 H 0.783929 0.155214 0.872944 0.184 Uiso 1 1 calc R U . . .
C113 C 0.7916(4) 0.1570(7) 0.8252(4) 0.157(7) Uani 1 1 d G . . . .
H113 H 0.819271 0.117463 0.826989 0.189 Uiso 1 1 calc R U . . .
C112 C 0.7720(6) 0.1924(8) 0.7954(3) 0.138(5) Uani 1 1 d DG . . . .
C116 C 0.7315(5) 0.2502(8) 0.7928(3) 0.149(6) Uani 1 1 d G . . . .
H116 H 0.718176 0.274414 0.772365 0.179 Uiso 1 1 calc R U . . .
N14 N 0.7108(4) 0.4468(6) 0.8211(3) 0.136(4) Uani 1 1 d G . . . .
C127 C 0.7283(6) 0.4908(8) 0.8494(3) 0.178(9) Uani 1 1 d G . . . .
H127 H 0.712252 0.482060 0.868027 0.213 Uiso 1 1 calc R U . . .
C126 C 0.7692(6) 0.5475(8) 0.8504(3) 0.193(10) Uani 1 1 d G . . . .
H126 H 0.781172 0.577476 0.869738 0.232 Uiso 1 1 calc R U . . .
C125 C 0.7927(5) 0.5602(8) 0.8232(4) 0.183(7) Uani 1 1 d G U . . .
H125 H 0.820647 0.598935 0.823859 0.220 Uiso 1 1 calc R U . . .
C124 C 0.7752(6) 0.5163(9) 0.7949(3) 0.163(7) Uani 1 1 d DG . . . .
C128 C 0.7342(6) 0.4596(8) 0.7939(3) 0.151(6) Uani 1 1 d G . . . .
H128 H 0.722282 0.429560 0.774556 0.181 Uiso 1 1 calc R U . . .
N15 N 0.5992(4) 0.4487(6) 0.8151(4) 0.145(4) Uani 1 1 d G . . . .
C102 C 0.5659(6) 0.4691(8) 0.7863(3) 0.149(6) Uani 1 1 d G . . . .
H102 H 0.572199 0.446814 0.766341 0.179 Uiso 1 1 calc R U . . .
C101 C 0.5234(5) 0.5221(9) 0.7868(3) 0.177(8) Uani 1 1 d G . . . .
H101 H 0.500583 0.535972 0.767190 0.212 Uiso 1 1 calc R U . . .
C100 C 0.5142(5) 0.5547(8) 0.8161(4) 0.163(6) Uani 1 1 d DG . . . .
C104 C 0.5475(6) 0.5343(8) 0.8448(3) 0.174(8) Uani 1 1 d G . . . .
H104 H 0.541198 0.556582 0.864807 0.208 Uiso 1 1 calc R U . . .
C103 C 0.5900(6) 0.4813(8) 0.8443(3) 0.177(8) Uani 1 1 d G . . . .
H103 H 0.612814 0.467424 0.863959 0.212 Uiso 1 1 calc R U . . .
N16 N 0.5988(4) 0.2752(6) 0.8072(4) 0.153(5) Uani 1 1 d G . . . .
C42 C 0.5785(6) 0.2492(8) 0.7760(3) 0.174(7) Uani 1 1 d G . . . .
H42 H 0.596063 0.263390 0.758466 0.209 Uiso 1 1 calc R U . . .
C41 C 0.5323(6) 0.2023(8) 0.7703(3) 0.163(6) Uani 1 1 d G . . . .
H41 H 0.518380 0.184460 0.748893 0.196 Uiso 1 1 calc R U . . .
C40 C 0.5065(4) 0.1814(7) 0.7959(4) 0.162(6) Uani 1 1 d DG . . . .
C44 C 0.5269(6) 0.2075(9) 0.8271(4) 0.173(6) Uani 1 1 d G . . . .
H44 H 0.509313 0.193267 0.844627 0.208 Uiso 1 1 calc R U . . .
C43 C 0.5731(6) 0.2544(8) 0.8328(3) 0.166(6) Uani 1 1 d G . . . .
H43 H 0.586996 0.272197 0.854201 0.200 Uiso 1 1 calc R U . . .
C6 C 0.0818(7) 0.3326(6) 0.4741(4) 0.111(5) Uani 1 1 d D . . . .
C7 C 0.0774(6) 0.4025(7) 0.4784(4) 0.103(5) Uani 1 1 d D . . . .
C18 C 0.0250(7) 0.3177(8) 0.6024(4) 0.109(5) Uani 1 1 d D . . . .
C19 C 0.0300(8) 0.3867(8) 0.6088(5) 0.152(7) Uani 1 1 d D . . . .
C30 C 0.2310(9) 0.0025(15) 0.6972(4) 0.172(8) Uani 1 1 d D . . . .
C31 C 0.2553(10) -0.0048(16) 0.7237(4) 0.194(9) Uani 1 1 d D . . . .
C32 C 0.2909(7) -0.0023(11) 0.7547(3) 0.184(6) Uani 1 1 d DG U . . .
C33 C 0.2752(5) -0.0406(10) 0.7812(5) 0.205(6) Uani 1 1 d G U . . .
H33 H 0.241438 -0.066631 0.778940 0.246 Uiso 1 1 calc R U . . .
C34 C 0.3088(8) -0.0407(10) 0.8111(4) 0.211(6) Uani 1 1 d G U . . .
H34 H 0.298102 -0.066919 0.829178 0.253 Uiso 1 1 calc R U . . .
C35 C 0.3582(7) -0.0026(11) 0.8144(3) 0.206(6) Uani 1 1 d G U . . .
H35 H 0.381192 -0.002727 0.834771 0.247 Uiso 1 1 calc R U . . .
C36 C 0.3739(5) 0.0357(10) 0.7879(5) 0.189(6) Uani 1 1 d DG U . . .
C37 C 0.3402(8) 0.0359(9) 0.7580(4) 0.187(6) Uani 1 1 d G U . . .
H37 H 0.350957 0.062045 0.739889 0.224 Uiso 1 1 calc R U . . .
C38 C 0.4172(8) 0.0977(14) 0.7921(6) 0.183(7) Uani 1 1 d D U . . .
C39 C 0.4569(7) 0.1333(13) 0.7879(6) 0.180(8) Uani 1 1 d D . . . .
C50 C 0.3492(5) -0.0386(11) 0.5234(4) 0.125(5) Uani 1 1 d D . . . .
C51 C 0.3940(5) -0.0588(12) 0.5243(5) 0.141(6) Uani 1 1 d D . . . .
C52 C 0.4497(3) -0.0753(8) 0.5233(3) 0.136(6) Uani 1 1 d DG . . . .
C53 C 0.4658(5) -0.1449(7) 0.5084(3) 0.163(8) Uani 1 1 d G . . . .
H53 H 0.439911 -0.181456 0.497225 0.195 Uiso 1 1 calc R U . . .
C54 C 0.5196(5) -0.1612(6) 0.5098(3) 0.144(6) Uani 1 1 d G . . . .
H54 H 0.530540 -0.208747 0.499580 0.173 Uiso 1 1 calc R U . . .
C55 C 0.5574(3) -0.1077(7) 0.5261(3) 0.139(6) Uani 1 1 d G . . . .
H55 H 0.594210 -0.118816 0.527030 0.167 Uiso 1 1 calc R U . . .
C56 C 0.5414(4) -0.0381(6) 0.5410(3) 0.108(4) Uani 1 1 d DG . . . .
C57 C 0.4876(5) -0.0219(6) 0.5396(3) 0.118(5) Uani 1 1 d G . . . .
H57 H 0.476622 0.025700 0.549769 0.142 Uiso 1 1 calc R U . . .
C58 C 0.5794(6) 0.0181(10) 0.5594(5) 0.130(6) Uani 1 1 d D . . . .
C59 C 0.6071(6) 0.0710(8) 0.5705(4) 0.120(5) Uani 1 1 d D . . . .
C70 C 0.3368(6) 0.6688(12) 0.4979(5) 0.151(6) Uani 1 1 d D . . . .
C71 C 0.3778(6) 0.6694(11) 0.4884(5) 0.144(5) Uani 1 1 d D . . . .
C72 C 0.4258(4) 0.6531(7) 0.4767(4) 0.146(5) Uani 1 1 d DG . . . .
C77 C 0.4674(6) 0.6290(6) 0.5008(2) 0.135(4) Uani 1 1 d G . . . .
H77 H 0.461139 0.619476 0.522252 0.161 Uiso 1 1 calc R U . . .
C76 C 0.5182(5) 0.6189(6) 0.4935(3) 0.130(4) Uani 1 1 d DG . . . .
C75 C 0.5274(5) 0.6329(7) 0.4622(4) 0.158(6) Uani 1 1 d G . . . .
H75 H 0.562083 0.625998 0.457192 0.190 Uiso 1 1 calc R U . . .
C74 C 0.4858(7) 0.6570(7) 0.4381(3) 0.167(6) Uani 1 1 d G . . . .
H74 H 0.492047 0.666501 0.416661 0.201 Uiso 1 1 calc R U . . .
C73 C 0.4350(5) 0.6670(7) 0.4454(3) 0.153(6) Uani 1 1 d G . . . .
H73 H 0.406557 0.683493 0.428925 0.184 Uiso 1 1 calc R U . . .
C78 C 0.5610(7) 0.5914(10) 0.5171(4) 0.140(5) Uani 1 1 d D . . . .
C79 C 0.5933(6) 0.5659(10) 0.5375(4) 0.119(5) Uani 1 1 d D . . . .
C87 C 0.2241(7) 0.6900(10) 0.6758(3) 0.177(6) Uani 1 1 d DG U . . .
C86 C 0.2451(5) 0.6294(9) 0.6583(4) 0.182(6) Uani 1 1 d G U . . .
H86 H 0.274884 0.598288 0.668206 0.218 Uiso 1 1 calc R U . . .
C85 C 0.2224(6) 0.6145(8) 0.6262(4) 0.185(6) Uani 1 1 d G U . . .
H85 H 0.236677 0.573049 0.614206 0.223 Uiso 1 1 calc R U . . .
N8 N 0.1787(6) 0.6600(9) 0.6116(2) 0.171(4) Uani 1 1 d G U . . .
C89 C 0.1578(5) 0.7206(8) 0.6292(4) 0.162(5) Uani 1 1 d G U . . .
H89 H 0.127988 0.751768 0.619228 0.194 Uiso 1 1 calc R U . . .
C88 C 0.1805(7) 0.7356(8) 0.6612(4) 0.204(10) Uani 1 1 d G . . . .
H88 H 0.166195 0.777010 0.673229 0.245 Uiso 1 1 calc R U . . .
C90 C 0.2558(9) 0.7010(15) 0.7077(4) 0.179(6) Uani 1 1 d D U . . .
C91 C 0.2678(9) 0.7044(14) 0.7363(4) 0.168(6) Uani 1 1 d D U . . .
C94 C 0.3748(5) 0.6779(9) 0.8092(5) 0.177(6) Uani 1 1 d DG . . . .
C93 C 0.3495(7) 0.6800(9) 0.7770(4) 0.177(6) Uani 1 1 d G U . . .
H93 H 0.367430 0.660746 0.760337 0.212 Uiso 1 1 calc R U . . .
C92 C 0.2980(8) 0.7104(10) 0.7692(3) 0.181(6) Uani 1 1 d DG U . . .
C97 C 0.2718(5) 0.7386(10) 0.7936(5) 0.197(9) Uani 1 1 d G . . . .
H97 H 0.236552 0.759312 0.788316 0.237 Uiso 1 1 calc R U . . .
C96 C 0.2970(8) 0.7364(10) 0.8258(4) 0.212(9) Uani 1 1 d G . . . .
H96 H 0.279086 0.755696 0.842451 0.255 Uiso 1 1 calc R U . . .
C95 C 0.3485(8) 0.7061(11) 0.8336(3) 0.237(12) Uani 1 1 d G . . . .
H95 H 0.365793 0.704605 0.855529 0.284 Uiso 1 1 calc R U . . .
C98 C 0.4263(7) 0.6404(11) 0.8141(6) 0.164(6) Uani 1 1 d D . . . .
C99 C 0.4652(7) 0.5984(13) 0.8162(5) 0.173(7) Uani 1 1 d D . . . .
C110 C 0.8140(7) 0.1949(10) 0.7420(4) 0.125(5) Uani 1 1 d D . . . .
C111 C 0.7937(9) 0.1845(13) 0.7656(4) 0.152(7) Uani 1 1 d D . . . .
C122 C 0.8077(7) 0.5341(10) 0.7390(3) 0.121(5) Uani 1 1 d D . . . .
C123 C 0.7940(9) 0.5235(13) 0.7637(4) 0.153(7) Uani 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.045(8) . ?
Pd1 N2 2.060(8) . ?
Pd1 N3 1.999(9) . ?
Pd1 N4 2.006(9) . ?
Pd2 N5 1.924(8) . ?
Pd2 N6 2.014(9) . ?
Pd2 N7 2.085(10) . ?
Pd2 N8 1.985(10) . ?
Pd3 N9 2.029(7) . ?
Pd3 N10 1.995(8) . ?
Pd3 N11 2.011(8) . ?
Pd3 N12 1.982(7) . ?
Pd4 N13 2.017(9) . ?
Pd4 N14 1.964(9) . ?
Pd4 N15 2.005(9) . ?
Pd4 N16 2.010(9) . ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
C1 H1 0.9500 . ?
C1 C2 1.3900 . ?
C2 H2 0.9500 . ?
C2 C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C4 C6 1.451(11) . ?
C5 H5 0.9500 . ?
N2 C17 1.3900 . ?
N2 C13 1.3900 . ?
C17 H17 0.9500 . ?
C17 C16 1.3900 . ?
C16 C15 1.3900 . ?
C16 C18 1.436(11) . ?
C15 H15 0.9500 . ?
C15 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C13 1.3900 . ?
C13 H13 0.9500 . ?
N3 C25 1.3900 . ?
N3 C29 1.3900 . ?
C25 H25 0.9500 . ?
C25 C26 1.3900 . ?
C26 H26 0.9500 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C27 C30 1.476(12) . ?
C28 H28 0.9500 . ?
C28 C29 1.3900 . ?
C29 H29 0.9500 . ?
N4 C45 1.3900 . ?
N4 C49 1.3900 . ?
C45 H45 0.9500 . ?
C45 C46 1.3900 . ?
C46 H46 0.9500 . ?
C46 C47 1.3900 . ?
C47 C48 1.3900 . ?
C47 C50 1.432(12) . ?
C48 H48 0.9500 . ?
C48 C49 1.3900 . ?
C49 H49 0.9500 . ?
N5 C12 1.3900 . ?
N5 C11 1.3900 . ?
C12 H12 0.9500 . ?
C12 C8 1.3900 . ?
C8 C9 1.3900 . ?
C8 C7 1.453(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C11 1.3900 . ?
C11 H11 0.9500 . ?
N6 C23 1.3900 . ?
N6 C24 1.3900 . ?
C23 H23 0.9500 . ?
C23 C22 1.3900 . ?
C22 H22 0.9500 . ?
C22 C21 1.3900 . ?
C21 H21 0.9500 . ?
C21 C20 1.3900 . ?
C20 C24 1.3900 . ?
C20 C19 1.441(12) . ?
C24 H24 0.9500 . ?
N7 C69 1.3900 . ?
N7 C65 1.3900 . ?
C69 H69 0.9500 . ?
C69 C68 1.3900 . ?
C68 H68 0.9500 . ?
C68 C67 1.3900 . ?
C67 C66 1.3900 . ?
C67 C70 1.462(12) . ?
C66 H66 0.9500 . ?
C66 C65 1.3900 . ?
C65 H65 0.9500 . ?
N9 C62 1.3900 . ?
N9 C63 1.3900 . ?
C62 H62 0.9500 . ?
C62 C61 1.3900 . ?
C61 H61 0.9500 . ?
C61 C60 1.3900 . ?
C60 C64 1.3900 . ?
C60 C59 1.433(11) . ?
C64 H64 0.9500 . ?
C64 C63 1.3900 . ?
C63 H63 0.9500 . ?
N10 C109 1.3900 . ?
N10 C105 1.3900 . ?
C109 H109 0.9500 . ?
C109 C108 1.3900 . ?
C108 C107 1.3900 . ?
C108 C110 1.453(12) . ?
C107 H107 0.9500 . ?
C107 C106 1.3900 . ?
C106 H106 0.9500 . ?
C106 C105 1.3900 . ?
C105 H105 0.9500 . ?
N11 C117 1.3900 . ?
N11 C121 1.3900 . ?
C117 H117 0.9500 . ?
C117 C118 1.3900 . ?
C118 H118 0.9500 . ?
C118 C119 1.3900 . ?
C119 H119 0.9500 . ?
C119 C120 1.3900 . ?
C120 C121 1.3900 . ?
C120 C122 1.425(12) . ?
C121 H121 0.9500 . ?
N12 C82 1.3900 . ?
N12 C83 1.3900 . ?
C82 H82 0.9500 . ?
C82 C81 1.3900 . ?
C81 H81 0.9500 . ?
C81 C80 1.3900 . ?
C80 C84 1.3900 . ?
C80 C79 1.465(11) . ?
C84 H84 0.9500 . ?
C84 C83 1.3900 . ?
C83 H83 0.9500 . ?
N13 C115 1.3900 . ?
N13 C116 1.3900 . ?
C115 H115 0.9500 . ?
C115 C114 1.3900 . ?
C114 H114 0.9500 . ?
C114 C113 1.3900 . ?
C113 H113 0.9500 . ?
C113 C112 1.3900 . ?
C112 C116 1.3900 . ?
C112 C111 1.450(12) . ?
C116 H116 0.9500 . ?
N14 C127 1.3900 . ?
N14 C128 1.3900 . ?
C127 H127 0.9500 . ?
C127 C126 1.3900 . ?
C126 H126 0.9500 . ?
C126 C125 1.3900 . ?
C125 H125 0.9500 . ?
C125 C124 1.3900 . ?
C124 C128 1.3900 . ?
C124 C123 1.468(12) . ?
C128 H128 0.9500 . ?
N15 C102 1.3900 . ?
N15 C103 1.3900 . ?
C102 H102 0.9500 . ?
C102 C101 1.3900 . ?
C101 H101 0.9500 . ?
C101 C100 1.3900 . ?
C100 C104 1.3900 . ?
C100 C99 1.440(12) . ?
C104 H104 0.9500 . ?
C104 C103 1.3900 . ?
C103 H103 0.9500 . ?
N16 C42 1.3900 . ?
N16 C43 1.3900 . ?
C42 H42 0.9500 . ?
C42 C41 1.3900 . ?
C41 H41 0.9500 . ?
C41 C40 1.3900 . ?
C40 C44 1.3900 . ?
C40 C39 1.478(13) . ?
C44 H44 0.9500 . ?
C44 C43 1.3900 . ?
C43 H43 0.9500 . ?
C6 C7 1.164(12) . ?
C18 C19 1.160(13) . ?
C30 C31 1.181(14) . ?
C31 C32 1.451(12) . ?
C32 C33 1.3900 . ?
C32 C37 1.3900 . ?
C33 H33 0.9500 . ?
C33 C34 1.3900 . ?
C34 H34 0.9500 . ?
C34 C35 1.3900 . ?
C35 H35 0.9500 . ?
C35 C36 1.3900 . ?
C36 C37 1.3900 . ?
C36 C38 1.487(13) . ?
C37 H37 0.9500 . ?
C38 C39 1.207(14) . ?
C50 C51 1.184(13) . ?
C51 C52 1.456(12) . ?
C52 C53 1.3900 . ?
C52 C57 1.3900 . ?
C53 H53 0.9500 . ?
C53 C54 1.3900 . ?
C54 H54 0.9500 . ?
C54 C55 1.3900 . ?
C55 H55 0.9500 . ?
C55 C56 1.3900 . ?
C56 C57 1.3900 . ?
C56 C58 1.456(11) . ?
C57 H57 0.9500 . ?
C58 C59 1.161(12) . ?
C70 C71 1.181(14) . ?
C71 C72 1.418(12) . ?
C72 C77 1.3900 . ?
C72 C73 1.3900 . ?
C77 H77 0.9500 . ?
C77 C76 1.3900 . ?
C76 C75 1.3900 . ?
C76 C78 1.415(12) . ?
C75 H75 0.9500 . ?
C75 C74 1.3900 . ?
C74 H74 0.9500 . ?
C74 C73 1.3900 . ?
C73 H73 0.9500 . ?
C78 C79 1.157(13) . ?
C87 C86 1.3900 . ?
C87 C88 1.3900 . ?
C87 C90 1.451(13) . ?
C86 H86 0.9500 . ?
C86 C85 1.3900 . ?
C85 H85 0.9500 . ?
C85 N8 1.3900 . ?
N8 C89 1.3900 . ?
C89 H89 0.9500 . ?
C89 C88 1.3900 . ?
C88 H88 0.9500 . ?
C90 C91 1.184(14) . ?
C91 C92 1.463(13) . ?
C94 C93 1.3900 . ?
C94 C95 1.3900 . ?
C94 C98 1.433(13) . ?
C93 H93 0.9500 . ?
C93 C92 1.3900 . ?
C92 C97 1.3900 . ?
C97 H97 0.9500 . ?
C97 C96 1.3900 . ?
C96 H96 0.9500 . ?
C96 C95 1.3900 . ?
C95 H95 0.9500 . ?
C98 C99 1.195(14) . ?
C110 C111 1.202(13) . ?
C122 C123 1.162(13) . ?

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 N2 89.9(4) . . ?
N3 Pd1 N1 174.7(4) . . ?
N3 Pd1 N2 87.2(4) . . ?
N3 Pd1 N4 93.9(5) . . ?
N4 Pd1 N1 88.8(4) . . ?
N4 Pd1 N2 176.8(5) . . ?
N5 Pd2 N6 87.1(4) . . ?
N5 Pd2 N7 88.6(5) . . ?
N5 Pd2 N8 177.1(6) . . ?
N6 Pd2 N7 175.0(4) . . ?
N8 Pd2 N6 91.1(5) . . ?
N8 Pd2 N7 93.3(5) . . ?
N10 Pd3 N9 88.8(4) . . ?
N10 Pd3 N11 89.7(4) . . ?
N11 Pd3 N9 175.1(5) . . ?
N12 Pd3 N9 91.2(4) . . ?
N12 Pd3 N10 177.1(5) . . ?
N12 Pd3 N11 90.6(4) . . ?
N14 Pd4 N13 91.1(5) . . ?
N14 Pd4 N15 90.3(5) . . ?
N14 Pd4 N16 175.9(6) . . ?
N15 Pd4 N13 175.7(6) . . ?
N15 Pd4 N16 90.4(5) . . ?
N16 Pd4 N13 88.5(5) . . ?
C1 N1 Pd1 123.7(6) . . ?
C1 N1 C5 120.0 . . ?
C5 N1 Pd1 116.3(6) . . ?
N1 C1 H1 120.0 . . ?
C2 C1 N1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 C6 127.6(10) . . ?
C5 C4 C6 112.4(10) . . ?
N1 C5 H5 120.0 . . ?
C4 C5 N1 120.0 . . ?
C4 C5 H5 120.0 . . ?
C17 N2 Pd1 120.0(6) . . ?
C17 N2 C13 120.0 . . ?
C13 N2 Pd1 119.5(6) . . ?
N2 C17 H17 120.0 . . ?
C16 C17 N2 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 C18 112.3(11) . . ?
C15 C16 C18 127.4(11) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C13 C14 H14 120.0 . . ?
N2 C13 H13 120.0 . . ?
C14 C13 N2 120.0 . . ?
C14 C13 H13 120.0 . . ?
C25 N3 Pd1 126.6(7) . . ?
C25 N3 C29 120.0 . . ?
C29 N3 Pd1 113.4(7) . . ?
N3 C25 H25 120.0 . . ?
C26 C25 N3 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 C30 116.7(14) . . ?
C28 C27 C30 123.1(14) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
N3 C29 H29 120.0 . . ?
C28 C29 N3 120.0 . . ?
C28 C29 H29 120.0 . . ?
C45 N4 Pd1 117.2(8) . . ?
C45 N4 C49 120.0 . . ?
C49 N4 Pd1 122.5(8) . . ?
N4 C45 H45 120.0 . . ?
C46 C45 N4 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 C48 120.0 . . ?
C46 C47 C50 116.4(13) . . ?
C48 C47 C50 122.6(13) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.0 . . ?
C49 C48 H48 120.0 . . ?
N4 C49 H49 120.0 . . ?
C48 C49 N4 120.0 . . ?
C48 C49 H49 120.0 . . ?
C12 N5 Pd2 116.3(6) . . ?
C12 N5 C11 120.0 . . ?
C11 N5 Pd2 123.5(6) . . ?
N5 C12 H12 120.0 . . ?
N5 C12 C8 120.0 . . ?
C8 C12 H12 120.0 . . ?
C12 C8 C7 121.4(11) . . ?
C9 C8 C12 120.0 . . ?
C9 C8 C7 118.3(11) . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
N5 C11 H11 120.0 . . ?
C10 C11 N5 120.0 . . ?
C10 C11 H11 120.0 . . ?
C23 N6 Pd2 125.7(7) . . ?
C23 N6 C24 120.0 . . ?
C24 N6 Pd2 114.0(7) . . ?
N6 C23 H23 120.0 . . ?
N6 C23 C22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C20 C19 123.6(13) . . ?
C24 C20 C21 120.0 . . ?
C24 C20 C19 115.9(13) . . ?
N6 C24 H24 120.0 . . ?
C20 C24 N6 120.0 . . ?
C20 C24 H24 120.0 . . ?
C69 N7 Pd2 114.1(10) . . ?
C69 N7 C65 120.0 . . ?
C65 N7 Pd2 125.5(10) . . ?
N7 C69 H69 120.0 . . ?
N7 C69 C68 120.0 . . ?
C68 C69 H69 120.0 . . ?
C69 C68 H68 120.0 . . ?
C67 C68 C69 120.0 . . ?
C67 C68 H68 120.0 . . ?
C68 C67 C66 120.0 . . ?
C68 C67 C70 113.9(15) . . ?
C66 C67 C70 125.8(15) . . ?
C67 C66 H66 120.0 . . ?
C67 C66 C65 120.0 . . ?
C65 C66 H66 120.0 . . ?
N7 C65 H65 120.0 . . ?
C66 C65 N7 120.0 . . ?
C66 C65 H65 120.0 . . ?
C62 N9 Pd3 120.3(7) . . ?
C62 N9 C63 120.0 . . ?
C63 N9 Pd3 119.7(7) . . ?
N9 C62 H62 120.0 . . ?
N9 C62 C61 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C61 H61 120.0 . . ?
C60 C61 C62 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C60 C64 120.0 . . ?
C61 C60 C59 121.6(11) . . ?
C64 C60 C59 118.3(11) . . ?
C60 C64 H64 120.0 . . ?
C60 C64 C63 120.0 . . ?
C63 C64 H64 120.0 . . ?
N9 C63 H63 120.0 . . ?
C64 C63 N9 120.0 . . ?
C64 C63 H63 120.0 . . ?
C109 N10 Pd3 118.8(8) . . ?
C109 N10 C105 120.0 . . ?
C105 N10 Pd3 120.3(8) . . ?
N10 C109 H109 120.0 . . ?
N10 C109 C108 120.0 . . ?
C108 C109 H109 120.0 . . ?
C109 C108 C107 120.0 . . ?
C109 C108 C110 114.5(11) . . ?
C107 C108 C110 125.3(12) . . ?
C108 C107 H107 120.0 . . ?
C108 C107 C106 120.0 . . ?
C106 C107 H107 120.0 . . ?
C107 C106 H106 120.0 . . ?
C105 C106 C107 120.0 . . ?
C105 C106 H106 120.0 . . ?
N10 C105 H105 120.0 . . ?
C106 C105 N10 120.0 . . ?
C106 C105 H105 120.0 . . ?
C117 N11 Pd3 122.9(7) . . ?
C117 N11 C121 120.0 . . ?
C121 N11 Pd3 117.0(7) . . ?
N11 C117 H117 120.0 . . ?
N11 C117 C118 120.0 . . ?
C118 C117 H117 120.0 . . ?
C117 C118 H118 120.0 . . ?
C119 C118 C117 120.0 . . ?
C119 C118 H118 120.0 . . ?
C118 C119 H119 120.0 . . ?
C120 C119 C118 120.0 . . ?
C120 C119 H119 120.0 . . ?
C119 C120 C121 120.0 . . ?
C119 C120 C122 124.3(12) . . ?
C121 C120 C122 115.7(12) . . ?
N11 C121 H121 120.0 . . ?
C120 C121 N11 120.0 . . ?
C120 C121 H121 120.0 . . ?
C82 N12 Pd3 120.0(7) . . ?
C82 N12 C83 120.0 . . ?
C83 N12 Pd3 119.0(7) . . ?
N12 C82 H82 120.0 . . ?
C81 C82 N12 120.0 . . ?
C81 C82 H82 120.0 . . ?
C82 C81 H81 120.0 . . ?
C80 C81 C82 120.0 . . ?
C80 C81 H81 120.0 . . ?
C81 C80 C84 120.0 . . ?
C81 C80 C79 118.8(12) . . ?
C84 C80 C79 120.8(12) . . ?
C80 C84 H84 120.0 . . ?
C83 C84 C80 120.0 . . ?
C83 C84 H84 120.0 . . ?
N12 C83 H83 120.0 . . ?
C84 C83 N12 120.0 . . ?
C84 C83 H83 120.0 . . ?
C115 N13 Pd4 121.1(9) . . ?
C115 N13 C116 120.0 . . ?
C116 N13 Pd4 118.7(9) . . ?
N13 C115 H115 120.0 . . ?
N13 C115 C114 120.0 . . ?
C114 C115 H115 120.0 . . ?
C115 C114 H114 120.0 . . ?
C113 C114 C115 120.0 . . ?
C113 C114 H114 120.0 . . ?
C114 C113 H113 120.0 . . ?
C114 C113 C112 120.0 . . ?
C112 C113 H113 120.0 . . ?
C113 C112 C116 120.0 . . ?
C113 C112 C111 127.2(13) . . ?
C116 C112 C111 112.3(13) . . ?
N13 C116 H116 120.0 . . ?
C112 C116 N13 120.0 . . ?
C112 C116 H116 120.0 . . ?
C127 N14 Pd4 125.3(9) . . ?
C127 N14 C128 120.0 . . ?
C128 N14 Pd4 114.6(9) . . ?
N14 C127 H127 120.0 . . ?
C126 C127 N14 120.0 . . ?
C126 C127 H127 120.0 . . ?
C127 C126 H126 120.0 . . ?
C127 C126 C125 120.0 . . ?
C125 C126 H126 120.0 . . ?
C126 C125 H125 120.0 . . ?
C124 C125 C126 120.0 . . ?
C124 C125 H125 120.0 . . ?
C125 C124 C128 120.0 . . ?
C125 C124 C123 127.4(14) . . ?
C128 C124 C123 112.5(14) . . ?
N14 C128 H128 120.0 . . ?
C124 C128 N14 120.0 . . ?
C124 C128 H128 120.0 . . ?
C102 N15 Pd4 120.9(9) . . ?
C102 N15 C103 120.0 . . ?
C103 N15 Pd4 118.7(9) . . ?
N15 C102 H102 120.0 . . ?
N15 C102 C101 120.0 . . ?
C101 C102 H102 120.0 . . ?
C102 C101 H101 120.0 . . ?
C100 C101 C102 120.0 . . ?
C100 C101 H101 120.0 . . ?
C101 C100 C99 118.0(15) . . ?
C104 C100 C101 120.0 . . ?
C104 C100 C99 121.3(15) . . ?
C100 C104 H104 120.0 . . ?
C103 C104 C100 120.0 . . ?
C103 C104 H104 120.0 . . ?
N15 C103 H103 120.0 . . ?
C104 C103 N15 120.0 . . ?
C104 C103 H103 120.0 . . ?
C42 N16 Pd4 121.9(10) . . ?
C42 N16 C43 120.0 . . ?
C43 N16 Pd4 116.8(10) . . ?
N16 C42 H42 120.0 . . ?
C41 C42 N16 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C41 H41 120.0 . . ?
C42 C41 C40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C40 C39 117.1(16) . . ?
C44 C40 C41 120.0 . . ?
C44 C40 C39 122.9(16) . . ?
C40 C44 H44 120.0 . . ?
C40 C44 C43 120.0 . . ?
C43 C44 H44 120.0 . . ?
N16 C43 H43 120.0 . . ?
C44 C43 N16 120.0 . . ?
C44 C43 H43 120.0 . . ?
C7 C6 C4 170.4(19) . . ?
C6 C7 C8 172(2) . . ?
C19 C18 C16 173(2) . . ?
C18 C19 C20 163(2) . . ?
C31 C30 C27 169(3) . . ?
C30 C31 C32 170(3) . . ?
C33 C32 C31 118.7(19) . . ?
C33 C32 C37 120.0 . . ?
C37 C32 C31 121.3(19) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C37 120.0 . . ?
C35 C36 C38 121.2(18) . . ?
C37 C36 C38 116.1(18) . . ?
C32 C37 H37 120.0 . . ?
C36 C37 C32 120.0 . . ?
C36 C37 H37 120.0 . . ?
C39 C38 C36 159(3) . . ?
C38 C39 C40 159(3) . . ?
C51 C50 C47 173(2) . . ?
C50 C51 C52 173(2) . . ?
C53 C52 C51 121.9(12) . . ?
C53 C52 C57 120.0 . . ?
C57 C52 C51 118.0(12) . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C57 120.0 . . ?
C55 C56 C58 122.2(11) . . ?
C57 C56 C58 117.8(11) . . ?
C52 C57 H57 120.0 . . ?
C56 C57 C52 120.0 . . ?
C56 C57 H57 120.0 . . ?
C59 C58 C56 170(2) . . ?
C58 C59 C60 179(2) . . ?
C71 C70 C67 177(2) . . ?
C70 C71 C72 169(2) . . ?
C77 C72 C71 113.6(14) . . ?
C77 C72 C73 120.0 . . ?
C73 C72 C71 126.0(14) . . ?
C72 C77 H77 120.0 . . ?
C72 C77 C76 120.0 . . ?
C76 C77 H77 120.0 . . ?
C77 C76 C75 120.0 . . ?
C77 C76 C78 121.5(15) . . ?
C75 C76 C78 118.5(15) . . ?
C76 C75 H75 120.0 . . ?
C74 C75 C76 120.0 . . ?
C74 C75 H75 120.0 . . ?
C75 C74 H74 120.0 . . ?
C75 C74 C73 120.0 . . ?
C73 C74 H74 120.0 . . ?
C72 C73 H73 120.0 . . ?
C74 C73 C72 120.0 . . ?
C74 C73 H73 120.0 . . ?
C79 C78 C76 175(2) . . ?
C78 C79 C80 176(2) . . ?
C86 C87 C88 120.0 . . ?
C86 C87 C90 111.7(16) . . ?
C88 C87 C90 128.1(16) . . ?
C87 C86 H86 120.0 . . ?
C87 C86 C85 120.0 . . ?
C85 C86 H86 120.0 . . ?
C86 C85 H85 120.0 . . ?
N8 C85 C86 120.0 . . ?
N8 C85 H85 120.0 . . ?
C85 N8 Pd2 119.3(10) . . ?
C89 N8 Pd2 119.9(10) . . ?
C89 N8 C85 120.0 . . ?
N8 C89 H89 120.0 . . ?
N8 C89 C88 120.0 . . ?
C88 C89 H89 120.0 . . ?
C87 C88 H88 120.0 . . ?
C89 C88 C87 120.0 . . ?
C89 C88 H88 120.0 . . ?
C91 C90 C87 161(3) . . ?
C90 C91 C92 163(3) . . ?
C93 C94 C95 120.0 . . ?
C93 C94 C98 114.5(18) . . ?
C95 C94 C98 125.4(18) . . ?
C94 C93 H93 120.0 . . ?
C94 C93 C92 120.0 . . ?
C92 C93 H93 120.0 . . ?
C93 C92 C91 121.5(18) . . ?
C93 C92 C97 120.0 . . ?
C97 C92 C91 118.0(18) . . ?
C92 C97 H97 120.0 . . ?
C96 C97 C92 120.0 . . ?
C96 C97 H97 120.0 . . ?
C97 C96 H96 120.0 . . ?
C97 C96 C95 120.0 . . ?
C95 C96 H96 120.0 . . ?
C94 C95 H95 120.0 . . ?
C96 C95 C94 120.0 . . ?
C96 C95 H95 120.0 . . ?
C99 C98 C94 170(2) . . ?
C98 C99 C100 173(3) . . ?
C111 C110 C108 168(2) . . ?
C110 C111 C112 166(2) . . ?
C123 C122 C120 163(2) . . ?
C122 C123 C124 176(2) . . ?

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 179.5(7) . . . . ?
Pd1 N1 C5 C4 -179.5(6) . . . . ?
Pd1 N2 C17 C16 172.0(7) . . . . ?
Pd1 N2 C13 C14 -172.0(7) . . . . ?
Pd1 N3 C25 C26 177.9(8) . . . . ?
Pd1 N3 C29 C28 -178.1(7) . . . . ?
Pd1 N4 C45 C46 -173.2(8) . . . . ?
Pd1 N4 C49 C48 172.8(9) . . . . ?
Pd2 N5 C12 C8 174.7(7) . . . . ?
Pd2 N5 C11 C10 -174.3(8) . . . . ?
Pd2 N6 C23 C22 172.5(8) . . . . ?
Pd2 N6 C24 C20 -173.4(7) . . . . ?
Pd2 N7 C69 C68 173.2(8) . . . . ?
Pd2 N7 C65 C66 -172.4(8) . . . . ?
Pd2 N8 C89 C88 169.5(10) . . . . ?
Pd3 N9 C62 C61 -178.5(6) . . . . ?
Pd3 N9 C63 C64 178.5(6) . . . . ?
Pd3 N10 C109 C108 -169.2(8) . . . . ?
Pd3 N10 C105 C106 169.0(8) . . . . ?
Pd3 N11 C117 C118 -176.9(7) . . . . ?
Pd3 N11 C121 C120 177.1(7) . . . . ?
Pd3 N12 C82 C81 168.3(7) . . . . ?
Pd3 N12 C83 C84 -168.5(7) . . . . ?
Pd4 N13 C115 C114 -175.9(8) . . . . ?
Pd4 N13 C116 C112 176.0(8) . . . . ?
Pd4 N14 C127 C126 177.9(9) . . . . ?
Pd4 N14 C128 C124 -178.1(8) . . . . ?
Pd4 N15 C102 C101 172.4(9) . . . . ?
Pd4 N15 C103 C104 -172.6(8) . . . . ?
Pd4 N16 C42 C41 -166.5(8) . . . . ?
Pd4 N16 C43 C44 167.2(7) . . . . ?
N1 C1 C2 C3 0.0 . . . . ?
C1 N1 C5 C4 0.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 C6 -178.7(13) . . . . ?
C3 C4 C5 N1 0.0 . . . . ?
C5 N1 C1 C2 0.0 . . . . ?
N2 C17 C16 C15 0.0 . . . . ?
N2 C17 C16 C18 -173.6(11) . . . . ?
C17 N2 C13 C14 0.0 . . . . ?
C17 C16 C15 C14 0.0 . . . . ?
C16 C15 C14 C13 0.0 . . . . ?
C15 C14 C13 N2 0.0 . . . . ?
C13 N2 C17 C16 0.0 . . . . ?
N3 C25 C26 C27 0.0 . . . . ?
C25 N3 C29 C28 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C25 C26 C27 C30 175.8(15) . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C26 C27 C30 C31 174(16) . . . . ?
C27 C28 C29 N3 0.0 . . . . ?
C28 C27 C30 C31 -10(17) . . . . ?
C29 N3 C25 C26 0.0 . . . . ?
N4 C45 C46 C47 0.0 . . . . ?
C45 N4 C49 C48 0.0 . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C45 C46 C47 C50 168.6(14) . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C47 C48 C49 N4 0.0 . . . . ?
C49 N4 C45 C46 0.0 . . . . ?
N5 C12 C8 C9 0.0 . . . . ?
N5 C12 C8 C7 -173.5(12) . . . . ?
C12 N5 C11 C10 0.0 . . . . ?
C12 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 N5 0.0 . . . . ?
C11 N5 C12 C8 0.0 . . . . ?
N6 C23 C22 C21 0.0 . . . . ?
C23 N6 C24 C20 0.0 . . . . ?
C23 C22 C21 C20 0.0 . . . . ?
C22 C21 C20 C24 0.0 . . . . ?
C22 C21 C20 C19 -171.7(15) . . . . ?
C21 C20 C24 N6 0.0 . . . . ?
C21 C20 C19 C18 92(8) . . . . ?
C24 N6 C23 C22 0.0 . . . . ?
C24 C20 C19 C18 -80(8) . . . . ?
N7 C69 C68 C67 0.0 . . . . ?
C69 N7 C65 C66 0.0 . . . . ?
C69 C68 C67 C66 0.0 . . . . ?
C69 C68 C67 C70 174.0(14) . . . . ?
C68 C67 C66 C65 0.0 . . . . ?
C67 C66 C65 N7 0.0 . . . . ?
C65 N7 C69 C68 0.0 . . . . ?
N9 C62 C61 C60 0.0 . . . . ?
C62 N9 C63 C64 0.0 . . . . ?
C62 C61 C60 C64 0.0 . . . . ?
C62 C61 C60 C59 -177.6(11) . . . . ?
C61 C60 C64 C63 0.0 . . . . ?
C60 C64 C63 N9 0.0 . . . . ?
C63 N9 C62 C61 0.0 . . . . ?
N10 C109 C108 C107 0.0 . . . . ?
N10 C109 C108 C110 175.2(13) . . . . ?
C109 N10 C105 C106 0.0 . . . . ?
C109 C108 C107 C106 0.0 . . . . ?
C109 C108 C110 C111 32(10) . . . . ?
C108 C107 C106 C105 0.0 . . . . ?
C108 C110 C111 C112 -102(13) . . . . ?
C107 C108 C110 C111 -153(9) . . . . ?
C107 C106 C105 N10 0.0 . . . . ?
C105 N10 C109 C108 0.0 . . . . ?
N11 C117 C118 C119 0.0 . . . . ?
C117 N11 C121 C120 0.0 . . . . ?
C117 C118 C119 C120 0.0 . . . . ?
C118 C119 C120 C121 0.0 . . . . ?
C118 C119 C120 C122 -179.2(14) . . . . ?
C119 C120 C121 N11 0.0 . . . . ?
C119 C120 C122 C123 -160(7) . . . . ?
C121 N11 C117 C118 0.0 . . . . ?
C121 C120 C122 C123 21(8) . . . . ?
N12 C82 C81 C80 0.0 . . . . ?
C82 N12 C83 C84 0.0 . . . . ?
C82 C81 C80 C84 0.0 . . . . ?
C82 C81 C80 C79 -172.6(12) . . . . ?
C81 C80 C84 C83 0.0 . . . . ?
C80 C84 C83 N12 0.0 . . . . ?
C83 N12 C82 C81 0.0 . . . . ?
N13 C115 C114 C113 0.0 . . . . ?
C115 N13 C116 C112 0.0 . . . . ?
C115 C114 C113 C112 0.0 . . . . ?
C114 C113 C112 C116 0.0 . . . . ?
C114 C113 C112 C111 171.2(17) . . . . ?
C113 C112 C116 N13 0.0 . . . . ?
C113 C112 C111 C110 -112(10) . . . . ?
C116 N13 C115 C114 0.0 . . . . ?
C116 C112 C111 C110 60(10) . . . . ?
N14 C127 C126 C125 0.0 . . . . ?
C127 N14 C128 C124 0.0 . . . . ?
C127 C126 C125 C124 0.0 . . . . ?
C126 C125 C124 C128 0.0 . . . . ?
C126 C125 C124 C123 177.9(17) . . . . ?
C125 C124 C128 N14 0.0 . . . . ?
C128 N14 C127 C126 0.0 . . . . ?
N15 C102 C101 C100 0.0 . . . . ?
C102 N15 C103 C104 0.0 . . . . ?
C102 C101 C100 C104 0.0 . . . . ?
C102 C101 C100 C99 -170.3(16) . . . . ?
C101 C100 C104 C103 0.0 . . . . ?
C100 C104 C103 N15 0.0 . . . . ?
C103 N15 C102 C101 0.0 . . . . ?
N16 C42 C41 C40 0.0 . . . . ?
C42 N16 C43 C44 0.0 . . . . ?
C42 C41 C40 C44 0.0 . . . . ?
C42 C41 C40 C39 178.4(15) . . . . ?
C41 C40 C44 C43 0.0 . . . . ?
C41 C40 C39 C38 -177(7) . . . . ?
C40 C44 C43 N16 0.0 . . . . ?
C44 C40 C39 C38 1(8) . . . . ?
C43 N16 C42 C41 0.0 . . . . ?
C6 C4 C5 N1 178.9(11) . . . . ?
C7 C8 C9 C10 173.7(11) . . . . ?
C18 C16 C15 C14 172.6(13) . . . . ?
C19 C20 C24 N6 172.3(13) . . . . ?
C30 C27 C28 C29 -175.5(16) . . . . ?
C31 C32 C33 C34 178.6(19) . . . . ?
C31 C32 C37 C36 -179(2) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C32 C37 C36 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C34 C35 C36 C38 160.9(18) . . . . ?
C35 C36 C37 C32 0.0 . . . . ?
C35 C36 C38 C39 134(7) . . . . ?
C36 C38 C39 C40 -147(6) . . . . ?
C37 C32 C33 C34 0.0 . . . . ?
C37 C36 C38 C39 -64(8) . . . . ?
C38 C36 C37 C32 -161.8(17) . . . . ?
C39 C40 C44 C43 -178.3(15) . . . . ?
C50 C47 C48 C49 -167.9(15) . . . . ?
C51 C52 C53 C54 -175.7(15) . . . . ?
C51 C52 C57 C56 175.9(14) . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C53 C52 C57 C56 0.0 . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C54 C55 C56 C58 177.6(14) . . . . ?
C55 C56 C57 C52 0.0 . . . . ?
C55 C56 C58 C59 112(12) . . . . ?
C57 C52 C53 C54 0.0 . . . . ?
C57 C56 C58 C59 -70(12) . . . . ?
C58 C56 C57 C52 -177.7(13) . . . . ?
C59 C60 C64 C63 177.7(11) . . . . ?
C70 C67 C66 C65 -173.2(16) . . . . ?
C70 C71 C72 C77 -81(13) . . . . ?
C70 C71 C72 C73 106(12) . . . . ?
C71 C72 C77 C76 -173.5(13) . . . . ?
C71 C72 C73 C74 172.7(14) . . . . ?
C72 C77 C76 C75 0.0 . . . . ?
C72 C77 C76 C78 -177.5(12) . . . . ?
C77 C72 C73 C74 0.0 . . . . ?
C77 C76 C75 C74 0.0 . . . . ?
C76 C75 C74 C73 0.0 . . . . ?
C75 C74 C73 C72 0.0 . . . . ?
C73 C72 C77 C76 0.0 . . . . ?
C78 C76 C75 C74 177.5(12) . . . . ?
C79 C80 C84 C83 172.5(12) . . . . ?
C87 C86 C85 N8 0.0 . . . . ?
C87 C90 C91 C92 171(5) . . . . ?
C86 C87 C88 C89 0.0 . . . . ?
C86 C87 C90 C91 -122(8) . . . . ?
C86 C85 N8 Pd2 -169.5(10) . . . . ?
C86 C85 N8 C89 0.0 . . . . ?
C85 N8 C89 C88 0.0 . . . . ?
N8 C89 C88 C87 0.0 . . . . ?
C88 C87 C86 C85 0.0 . . . . ?
C88 C87 C90 C91 64(9) . . . . ?
C90 C87 C86 C85 -175.2(16) . . . . ?
C90 C87 C88 C89 174.3(19) . . . . ?
C90 C91 C92 C93 -31(10) . . . . ?
C90 C91 C92 C97 157(9) . . . . ?
C91 C92 C97 C96 172.6(17) . . . . ?
C94 C93 C92 C91 -172.4(18) . . . . ?
C94 C93 C92 C97 0.0 . . . . ?
C93 C94 C95 C96 0.0 . . . . ?
C93 C94 C98 C99 -60(15) . . . . ?
C93 C92 C97 C96 0.0 . . . . ?
C92 C97 C96 C95 0.0 . . . . ?
C97 C96 C95 C94 0.0 . . . . ?
C95 C94 C93 C92 0.0 . . . . ?
C95 C94 C98 C99 115(14) . . . . ?
C98 C94 C93 C92 176.2(16) . . . . ?
C98 C94 C95 C96 -175.8(17) . . . . ?
C99 C100 C104 C103 170.0(17) . . . . ?
C110 C108 C107 C106 -174.6(14) . . . . ?
C111 C112 C116 N13 -172.4(15) . . . . ?
C122 C120 C121 N11 179.3(13) . . . . ?
C123 C124 C128 N14 -178.2(15) . . . . ?

# end Validation Reply Form
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.635
_oxdiff_exptl_absorpt_empirical_full_min 0.387
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.7804 39890 17371 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.2196 0 17371 nmt -1.0144 0.0140 -0.0800 0.0015 0.9940 -0.0431 0.2116
-0.2847 -0.9621

_twin_special_details            
;
Component 2 rotated by -172.7010° 
around [0.01 0.99 -0.14] (reciprocal) or [-0.00 1.00 -0.02] (direct)
;
_vrf_PLAT026_rj09                
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        38% Check 
RESPONSE: The crystal displayed a rather weak diffaction pattern
;
_vrf_PLAT084_rj09                
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.36 Report
RESPONSE: The crystal diffracted very badly and poorly and the obtained model
needs several restraints and contraints to finally converge.
;
# start Validation Reply Form
_vrf_THETM01_rj09                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal diffracted very poorly 
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rj-08-bf4
_database_code_depnum_ccdc_archive 'CCDC 2237747'
loop_
_audit_author_name
_audit_author_address
'Farzaneh Fadaei Tirani'
;EPFL
Switzerland
;
_audit_update_record             
;
2023-01-24 deposited with the CCDC.	2023-04-14 downloaded from the CCDC.
;
_audit_creation_date             2020-09-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
# start Validation Reply Form
_vrf_PLAT910_rj-08-bf4           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         19 Note  
RESPONSE: These missing reflections are covered by the beam-stop.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H64 N16 Pd4, 8[BF4]'
_chemical_formula_sum            'C96 H64 N16 Pd4'
_chemical_formula_weight         1867.23
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C96 H64 N16 Pd4 B6 F24'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   28.1944(18)
_cell_length_b                   18.4331(18)
_cell_length_c                   17.3971(12)
_cell_angle_alpha                90
_cell_angle_beta                 105.824(7)
_cell_angle_gamma                90
_cell_volume                     8698.8(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7365
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      23.2820
_cell_measurement_theta_min      3.6230
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.812
_exptl_absorpt_coefficient_mu    0.434
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.475
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.41.78a (Rigaku Oxford Diffraction, 2020)
 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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.713
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1872
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0777
0 0 1 0.0522
-2 2 -1 0.1408
2 -2 1 0.1466
2 -1 1 0.1542
1 2 0 0.1659
-1 -2 0 0.2037
-2 1 -1 0.1345
2 1 1 0.1913
1 -1 -1 0.1467
-2 1 1 0.1462
2 -2 -1 0.1432
1 0 0 0.2300
-1 0 0 0.1409

_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.13
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 -0.0000 -1.0000 -0.0038 -0.0311 -0.0284
-0.0001 0.0000 1.0000 0.0038 0.0311 0.0284
-2.0000 1.9998 -1.0001 0.0863 -0.0425 -0.0492
2.0000 -1.9998 1.0001 -0.0863 0.0425 0.0492
1.9999 -0.9999 1.0000 -0.0525 0.0279 0.0607
0.9999 1.9997 -0.0001 0.0563 -0.0380 0.0448
-0.9999 -1.9997 0.0001 -0.0563 0.0380 -0.0448
-1.9999 0.9999 -1.0000 0.0525 -0.0279 -0.0607
1.9998 0.9998 1.0000 0.0150 -0.0012 0.0836
1.0001 -0.9999 -1.0000 -0.0488 -0.0255 -0.0181
-2.0001 1.0000 1.0000 0.0600 0.0344 -0.0038
2.0001 -1.9998 -1.0000 -0.0938 -0.0198 -0.0077
1.0000 -0.0001 -0.0000 -0.0113 -0.0089 0.0218
-1.0000 0.0001 0.0000 0.0113 0.0089 -0.0218

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23318
_diffrn_reflns_point_group_measured_fraction_full 0.845
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.038
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2665
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00  68.00   1.00  100.00    --   -9.76  19.00 150.00  119
  2  ω    -36.00  23.00   1.00  100.00    --   -9.76 -77.00 120.00   59
  3  ω     61.00  98.00   1.00  100.00    --   10.62 178.00   0.00   37
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0112535000
_diffrn_orient_matrix_UB_12      0.0337647000
_diffrn_orient_matrix_UB_13      0.0037597000
_diffrn_orient_matrix_UB_21      -0.0088996000
_diffrn_orient_matrix_UB_22      -0.0145757000
_diffrn_orient_matrix_UB_23      0.0311458000
_diffrn_orient_matrix_UB_31      0.0218500000
_diffrn_orient_matrix_UB_32      0.0114621000
_diffrn_orient_matrix_UB_33      0.0284476000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.617
_reflns_Friedel_fraction_full    0.684
_reflns_Friedel_fraction_max     0.656
_reflns_number_gt                9177
_reflns_number_total             14777
_reflns_odcompleteness_completeness 99.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.78a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.78a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.78a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.156
_refine_diff_density_rms         0.025
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.422(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.823
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         14777
_refine_ls_number_restraints     880
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0335
_refine_ls_restrained_S_all      0.808
_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)+(0.0340P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0777
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.578(15)
 0.422(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 C48-C48_$1
 1.2 with sigma of 0.005
 C42-C42_$1
 1.2 with sigma of 0.005
 C31-C30
 1.2 with sigma of 0.01
 C7-C6 = C18-C19
 1.2 with sigma of 0.005
 C33-C31 \\sim C31-C36
 with sigma of 0.005
 C29-C30 \\sim C30-C27
 with sigma of 0.01
 C30-C28 \\sim C32-C31
 with sigma of 0.005
 C18-C16 \\sim C20-C19 \\sim C8-C7 \\sim C6-C4
 with sigma of 0.01
4. Restrained planarity
 C28, C30, C31, C32
 with sigma of 0.005
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
Uanis(N7) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C45)
\\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C48) \\sim Ueq,
Uanis(C48) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C46)
\\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C43) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.01
6. 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
7.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C2(H2), C1(H1), C13(H13), C14(H14), C15(H15), C17(H17),
 C25(H25), C26(H26), C27(H27), C29(H29), C37(H37), C38(H38), C39(H39), C41(H41),
  C11(H11), C10(H10), C9(H9), C12(H12), C24(H24), C21(H21), C22(H22), C23(H23),
 C43(H43), C45(H45), C46(H46), C47(H47), C33(H33), C36(H36), C35(H35), C34(H34)
7.b Fitted hexagon refined as free rotating group:
 N1(C5,C4,C3,C2,C1), N2(C13,C14,C15,C16,C17), N3(C25,C26,C27,C28,C29), N4(C37,
 C38,C39,C40,C41), N5(C11,C10,C9,C8,C12), N6(C24,C20,C21,C22,C23), N7(C43,C44,
 C45,C46,C47), N8(C33,C32,C36,C35,C34)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.34301(2) 0.74079(2) 0.23966(3) 0.08143(16) Uani 1 1 d . U . . .
Pd2 Pd 0.56672(2) 0.38883(2) 0.23034(2) 0.07869(15) Uani 1 1 d . U . . .
N1 N 0.38351(10) 0.76039(18) 0.16260(17) 0.0799(8) Uani 1 1 d G U . . .
C5 C 0.42358(11) 0.71721(16) 0.16067(18) 0.0796(8) Uani 1 1 d G U . . .
H5 H 0.433454 0.678724 0.197929 0.095 Uiso 1 1 calc R U . . .
C4 C 0.44922(10) 0.73035(18) 0.1042(2) 0.0795(7) Uani 1 1 d DG U . . .
C3 C 0.43478(11) 0.7867(2) 0.04972(18) 0.0802(8) Uani 1 1 d G U . . .
H3 H 0.452296 0.795635 0.011147 0.096 Uiso 1 1 calc R U . . .
C2 C 0.39470(12) 0.82984(16) 0.05165(18) 0.0804(8) Uani 1 1 d G U . . .
H2 H 0.384830 0.868329 0.014394 0.096 Uiso 1 1 calc R U . . .
C1 C 0.36907(10) 0.81671(17) 0.1081(2) 0.0798(8) Uani 1 1 d G U . . .
H1 H 0.341675 0.846221 0.109407 0.096 Uiso 1 1 calc R U . . .
N2 N 0.31138(10) 0.65033(17) 0.16891(19) 0.0817(8) Uani 1 1 d G U . . .
C13 C 0.26222(10) 0.65520(16) 0.1252(2) 0.0819(8) Uani 1 1 d G U . . .
H13 H 0.244309 0.698673 0.126273 0.098 Uiso 1 1 calc R U . . .
C14 C 0.23927(8) 0.5965(2) 0.0800(2) 0.0819(8) Uani 1 1 d G U . . .
H14 H 0.205677 0.599804 0.050131 0.098 Uiso 1 1 calc R U . . .
C15 C 0.26548(11) 0.53287(17) 0.0785(2) 0.0822(8) Uani 1 1 d G U . . .
H15 H 0.249795 0.492728 0.047539 0.099 Uiso 1 1 calc R U . . .
C16 C 0.31464(11) 0.52799(16) 0.1221(2) 0.0820(7) Uani 1 1 d DG U . . .
C17 C 0.33758(8) 0.58672(19) 0.16737(19) 0.0818(8) Uani 1 1 d G U . . .
H17 H 0.371180 0.583389 0.197232 0.098 Uiso 1 1 calc R U . . .
N3 N 0.30648(13) 0.7055(3) 0.3207(2) 0.1134(10) Uani 1 1 d G U . . .
C25 C 0.26068(14) 0.7381(2) 0.3100(2) 0.1132(10) Uani 1 1 d G U . . .
H25 H 0.250262 0.775011 0.271007 0.136 Uiso 1 1 calc R U . . .
C26 C 0.23011(12) 0.7166(3) 0.3565(2) 0.1129(10) Uani 1 1 d G U . . .
H26 H 0.198806 0.738827 0.349185 0.136 Uiso 1 1 calc R U . . .
C27 C 0.24535(13) 0.6625(3) 0.4136(2) 0.1132(10) Uani 1 1 d DG U . . .
H27 H 0.224455 0.647796 0.445310 0.136 Uiso 1 1 calc R U . . .
C28 C 0.29115(14) 0.6299(2) 0.4242(2) 0.1133(9) Uani 1 1 d DG U . . .
C29 C 0.32171(12) 0.6514(2) 0.3778(2) 0.1135(10) Uani 1 1 d DG U . . .
H29 H 0.353019 0.629133 0.385077 0.136 Uiso 1 1 calc R U . . .
N4 N 0.37215(11) 0.81499(17) 0.29850(19) 0.0836(6) Uani 1 1 d G U . . .
C37 C 0.35160(9) 0.8838(2) 0.28265(17) 0.0850(7) Uani 1 1 d G U . . .
H37 H 0.323589 0.891113 0.238434 0.102 Uiso 1 1 calc R U . . .
C38 C 0.37204(12) 0.94182(16) 0.3315(2) 0.0854(8) Uani 1 1 d G U . . .
H38 H 0.357996 0.988831 0.320672 0.103 Uiso 1 1 calc R U . . .
C39 C 0.41302(12) 0.93108(17) 0.3962(2) 0.0855(8) Uani 1 1 d G U . . .
H39 H 0.426993 0.970755 0.429591 0.103 Uiso 1 1 calc R U . . .
C40 C 0.43357(10) 0.8623(2) 0.41205(17) 0.0849(7) Uani 1 1 d G U . . .
C41 C 0.41313(12) 0.80425(16) 0.3632(2) 0.0843(7) Uani 1 1 d G U . . .
H41 H 0.427176 0.757241 0.374036 0.101 Uiso 1 1 calc R U . . .
N5 N 0.56511(11) 0.45803(16) 0.14560(17) 0.0786(6) Uani 1 1 d G U . . .
C11 C 0.59673(11) 0.45012(16) 0.09728(19) 0.0781(7) Uani 1 1 d G U . . .
H11 H 0.613044 0.405219 0.095996 0.094 Uiso 1 1 calc R U . . .
C10 C 0.60450(11) 0.5079(2) 0.05082(18) 0.0784(8) Uani 1 1 d G U . . .
H10 H 0.626110 0.502498 0.017789 0.094 Uiso 1 1 calc R U . . .
C9 C 0.58063(12) 0.57360(17) 0.05269(19) 0.0790(8) Uani 1 1 d G U . . .
H9 H 0.585936 0.613090 0.020941 0.095 Uiso 1 1 calc R U . . .
C8 C 0.54900(12) 0.58151(15) 0.1010(2) 0.0790(7) Uani 1 1 d DG U . . .
C12 C 0.54124(10) 0.52372(19) 0.14748(18) 0.0783(7) Uani 1 1 d G U . . .
H12 H 0.519628 0.529126 0.180506 0.094 Uiso 1 1 calc R U . . .
N6 N 0.49835(8) 0.34732(19) 0.16276(18) 0.0821(8) Uani 1 1 d G U . . .
C24 C 0.45717(11) 0.38878(17) 0.1627(2) 0.0822(8) Uani 1 1 d G U . . .
H24 H 0.460630 0.431115 0.194950 0.099 Uiso 1 1 calc R U . . .
C20 C 0.41092(9) 0.3683(2) 0.1156(2) 0.0823(7) Uani 1 1 d DG U . . .
C21 C 0.40585(8) 0.3064(2) 0.0685(2) 0.0826(8) Uani 1 1 d G U . . .
H21 H 0.374241 0.292380 0.036263 0.099 Uiso 1 1 calc R U . . .
C22 C 0.44703(11) 0.26491(17) 0.0685(2) 0.0827(8) Uani 1 1 d G U . . .
H22 H 0.443566 0.222575 0.036292 0.099 Uiso 1 1 calc R U . . .
C23 C 0.49328(9) 0.28538(18) 0.1156(2) 0.0823(8) Uani 1 1 d G U . . .
H23 H 0.521424 0.257040 0.115649 0.099 Uiso 1 1 calc R U . . .
N7 N 0.56719(15) 0.3033(2) 0.3120(2) 0.1063(10) Uani 1 1 d G U . . .
C43 C 0.53988(14) 0.3089(2) 0.3673(3) 0.1062(10) Uani 1 1 d G U . . .
H43 H 0.519488 0.349997 0.366780 0.127 Uiso 1 1 calc R U . . .
C44 C 0.54240(15) 0.2542(3) 0.4234(2) 0.1066(9) Uani 1 1 d G U . . .
C45 C 0.57223(16) 0.1941(2) 0.4242(2) 0.1067(10) Uani 1 1 d G U . . .
H45 H 0.573953 0.156729 0.462466 0.128 Uiso 1 1 calc R U . . .
C46 C 0.59954(15) 0.1885(2) 0.3689(3) 0.1070(10) Uani 1 1 d G U . . .
H46 H 0.619928 0.147362 0.369405 0.128 Uiso 1 1 calc R U . . .
C47 C 0.59702(14) 0.2431(3) 0.3128(2) 0.1069(10) Uani 1 1 d G U . . .
H47 H 0.615683 0.239313 0.275031 0.128 Uiso 1 1 calc R U . . .
N8 N 0.36890(11) 0.4171(2) 0.7071(2) 0.1103(9) Uani 1 1 d G U . . .
C33 C 0.36754(10) 0.4687(2) 0.6483(2) 0.1109(9) Uani 1 1 d DG U . . .
H33 H 0.397176 0.483268 0.636717 0.133 Uiso 1 1 calc R U . . .
C32 C 0.32281(12) 0.4990(2) 0.6064(2) 0.1116(9) Uani 1 1 d DG U . . .
C36 C 0.27945(10) 0.4777(3) 0.6233(2) 0.1112(10) Uani 1 1 d DG U . . .
H36 H 0.248879 0.498402 0.594647 0.133 Uiso 1 1 calc R U . . .
C35 C 0.28080(11) 0.4261(3) 0.6821(2) 0.1108(10) Uani 1 1 d G U . . .
H35 H 0.251165 0.411556 0.693696 0.133 Uiso 1 1 calc R U . . .
C34 C 0.32553(13) 0.3958(2) 0.7240(2) 0.1100(10) Uani 1 1 d G U . . .
H34 H 0.326457 0.360565 0.764256 0.132 Uiso 1 1 calc R U . . .
C6 C 0.48694(17) 0.6817(3) 0.1070(3) 0.0794(8) Uani 1 1 d D U . . .
C7 C 0.51666(18) 0.6376(3) 0.1006(3) 0.0796(8) Uani 1 1 d D U . . .
C18 C 0.34489(18) 0.4690(3) 0.1118(3) 0.0826(8) Uani 1 1 d D U . . .
C19 C 0.37681(17) 0.4248(3) 0.1129(3) 0.0826(8) Uani 1 1 d D U . . .
C30 C 0.3085(2) 0.5850(3) 0.4881(3) 0.1127(9) Uani 1 1 d D U . . .
C31 C 0.32102(19) 0.5455(3) 0.5442(3) 0.1124(9) Uani 1 1 d D U . . .
C42 C 0.48326(15) 0.8637(3) 0.4704(2) 0.0844(10) Uani 1 1 d D U . . .
C48 C 0.5150(2) 0.2554(4) 0.4812(4) 0.1064(11) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.016(2) . ?
Pd1 N2 2.120(3) . ?
Pd1 N3 2.065(3) . ?
Pd1 N4 1.771(3) . ?
Pd2 N5 1.941(3) . ?
Pd2 N6 2.109(2) . ?
Pd2 N7 2.120(3) . ?
Pd2 N8 1.917(3) 2_656 ?
N1 C5 1.3900 . ?
N1 C1 1.3900 . ?
C5 H5 0.9500 . ?
C5 C4 1.3900 . ?
C4 C3 1.3900 . ?
C4 C6 1.382(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.3900 . ?
C2 H2 0.9500 . ?
C2 C1 1.3900 . ?
C1 H1 0.9500 . ?
N2 C13 1.3900 . ?
N2 C17 1.3900 . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C16 C18 1.424(5) . ?
C17 H17 0.9500 . ?
N3 C25 1.3900 . ?
N3 C29 1.3900 . ?
C25 H25 0.9500 . ?
C25 C26 1.3900 . ?
C26 H26 0.9500 . ?
C26 C27 1.3900 . ?
C27 H27 0.9500 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C28 C30 1.365(5) . ?
C29 H29 0.9500 . ?
N4 C37 1.3900 . ?
N4 C41 1.3900 . ?
C37 H37 0.9500 . ?
C37 C38 1.3900 . ?
C38 H38 0.9500 . ?
C38 C39 1.3900 . ?
C39 H39 0.9500 . ?
C39 C40 1.3900 . ?
C40 C41 1.3900 . ?
C40 C42 1.489(4) . ?
C41 H41 0.9500 . ?
N5 C11 1.3900 . ?
N5 C12 1.3900 . ?
C11 H11 0.9500 . ?
C11 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 C8 1.3900 . ?
C8 C12 1.3900 . ?
C8 C7 1.378(4) . ?
C12 H12 0.9500 . ?
N6 C24 1.3900 . ?
N6 C23 1.3900 . ?
C24 H24 0.9500 . ?
C24 C20 1.3900 . ?
C20 C21 1.3900 . ?
C20 C19 1.410(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.3900 . ?
C22 H22 0.9500 . ?
C22 C23 1.3900 . ?
C23 H23 0.9500 . ?
N7 C43 1.3900 . ?
N7 C47 1.3900 . ?
C43 H43 0.9500 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C44 C48 1.425(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.3900 . ?
C46 H46 0.9500 . ?
C46 C47 1.3900 . ?
C47 H47 0.9500 . ?
N8 C33 1.3900 . ?
N8 C34 1.3900 . ?
C33 H33 0.9500 . ?
C33 C32 1.3900 . ?
C32 C36 1.3900 . ?
C32 C31 1.370(5) . ?
C36 H36 0.9500 . ?
C36 C35 1.3900 . ?
C35 H35 0.9500 . ?
C35 C34 1.3900 . ?
C34 H34 0.9500 . ?
C6 C7 1.193(4) . ?
C18 C19 1.210(5) . ?
C30 C31 1.191(7) . ?
C42 C42 1.192(5) 2_656 ?
C48 C48 1.205(6) 2_656 ?

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 N2 88.85(13) . . ?
N1 Pd1 N3 171.35(16) . . ?
N3 Pd1 N2 86.51(16) . . ?
N4 Pd1 N1 89.34(15) . . ?
N4 Pd1 N2 177.36(14) . . ?
N4 Pd1 N3 95.05(17) . . ?
N5 Pd2 N6 89.22(13) . . ?
N5 Pd2 N7 173.00(15) . . ?
N6 Pd2 N7 86.65(14) . . ?
N8 Pd2 N5 94.29(16) 2_656 . ?
N8 Pd2 N6 174.49(16) 2_656 . ?
N8 Pd2 N7 89.43(17) 2_656 . ?
C5 N1 Pd1 121.66(16) . . ?
C5 N1 C1 120.0 . . ?
C1 N1 Pd1 118.28(16) . . ?
N1 C5 H5 120.0 . . ?
N1 C5 C4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C4 C6 113.9(3) . . ?
C3 C4 C5 120.0 . . ?
C3 C4 C6 126.0(3) . . ?
C4 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
N1 C1 H1 120.0 . . ?
C2 C1 N1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C13 N2 Pd1 117.75(17) . . ?
C13 N2 C17 120.0 . . ?
C17 N2 Pd1 122.21(17) . . ?
N2 C13 H13 120.0 . . ?
C14 C13 N2 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C18 121.5(3) . . ?
C17 C16 C15 120.0 . . ?
C17 C16 C18 117.7(3) . . ?
N2 C17 H17 120.0 . . ?
C16 C17 N2 120.0 . . ?
C16 C17 H17 120.0 . . ?
C25 N3 Pd1 113.0(2) . . ?
C25 N3 C29 120.0 . . ?
C29 N3 Pd1 126.8(2) . . ?
N3 C25 H25 120.0 . . ?
N3 C25 C26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 120.0 . . ?
C30 C28 C27 119.0(3) . . ?
C30 C28 C29 120.3(3) . . ?
N3 C29 H29 120.0 . . ?
C28 C29 N3 120.0 . . ?
C28 C29 H29 120.0 . . ?
C37 N4 Pd1 119.17(19) . . ?
C37 N4 C41 120.0 . . ?
C41 N4 Pd1 120.69(19) . . ?
N4 C37 H37 120.0 . . ?
N4 C37 C38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 C41 120.0 . . ?
C39 C40 C42 112.5(3) . . ?
C41 C40 C42 125.9(3) . . ?
N4 C41 H41 120.0 . . ?
C40 C41 N4 120.0 . . ?
C40 C41 H41 120.0 . . ?
C11 N5 Pd2 120.30(17) . . ?
C11 N5 C12 120.0 . . ?
C12 N5 Pd2 117.78(18) . . ?
N5 C11 H11 120.0 . . ?
N5 C11 C10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C12 C8 C9 120.0 . . ?
C7 C8 C9 127.5(3) . . ?
C7 C8 C12 111.7(3) . . ?
N5 C12 H12 120.0 . . ?
C8 C12 N5 120.0 . . ?
C8 C12 H12 120.0 . . ?
C24 N6 Pd2 115.92(17) . . ?
C24 N6 C23 120.0 . . ?
C23 N6 Pd2 123.93(16) . . ?
N6 C24 H24 120.0 . . ?
N6 C24 C20 120.0 . . ?
C20 C24 H24 120.0 . . ?
C24 C20 C19 109.9(3) . . ?
C21 C20 C24 120.0 . . ?
C21 C20 C19 128.9(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C23 C22 H22 120.0 . . ?
N6 C23 H23 120.0 . . ?
C22 C23 N6 120.0 . . ?
C22 C23 H23 120.0 . . ?
C43 N7 Pd2 120.4(3) . . ?
C43 N7 C47 120.0 . . ?
C47 N7 Pd2 119.5(3) . . ?
N7 C43 H43 120.0 . . ?
N7 C43 C44 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 C48 123.4(4) . . ?
C45 C44 C48 116.6(4) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
N7 C47 H47 120.0 . . ?
C46 C47 N7 120.0 . . ?
C46 C47 H47 120.0 . . ?
C33 N8 Pd2 115.84(19) . 2_656 ?
C33 N8 C34 120.0 . . ?
C34 N8 Pd2 123.68(19) . 2_656 ?
N8 C33 H33 120.0 . . ?
C32 C33 N8 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C32 C36 120.0 . . ?
C31 C32 C33 119.9(2) . . ?
C31 C32 C36 119.9(2) . . ?
C32 C36 H36 120.0 . . ?
C35 C36 C32 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C34 C35 H35 120.0 . . ?
N8 C34 H34 120.0 . . ?
C35 C34 N8 120.0 . . ?
C35 C34 H34 120.0 . . ?
C7 C6 C4 172.5(6) . . ?
C6 C7 C8 172.3(6) . . ?
C19 C18 C16 168.8(6) . . ?
C18 C19 C20 174.5(6) . . ?
C31 C30 C28 176.3(6) . . ?
C30 C31 C32 165.5(5) . . ?
C42 C42 C40 164.8(8) 2_656 . ?
C48 C48 C44 168.7(9) 2_656 . ?

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 C5 C4 177.0(2) . . . . ?
Pd1 N1 C1 C2 -177.1(2) . . . . ?
Pd1 N2 C13 C14 -177.8(2) . . . . ?
Pd1 N2 C17 C16 177.7(2) . . . . ?
Pd1 N3 C25 C26 175.8(3) . . . . ?
Pd1 N3 C29 C28 -175.1(3) . . . . ?
Pd1 N4 C37 C38 175.7(3) . . . . ?
Pd1 N4 C41 C40 -175.6(3) . . . . ?
Pd2 N5 C11 C10 -163.9(2) . . . . ?
Pd2 N5 C12 C8 164.3(2) . . . . ?
Pd2 N6 C24 C20 175.7(2) . . . . ?
Pd2 N6 C23 C22 -175.3(2) . . . . ?
Pd2 N7 C43 C44 -176.6(2) . . . . ?
Pd2 N7 C47 C46 176.7(2) . . . . ?
Pd2 N8 C33 C32 -172.3(3) 2_656 . . . ?
Pd2 N8 C34 C35 171.7(3) 2_656 . . . ?
N1 Pd1 N4 C37 89.4(2) . . . . ?
N1 Pd1 N4 C41 -94.89(19) . . . . ?
N1 C5 C4 C3 0.0 . . . . ?
N1 C5 C4 C6 -177.6(4) . . . . ?
C5 N1 C1 C2 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C4 C3 C2 C1 0.0 . . . . ?
C3 C2 C1 N1 0.0 . . . . ?
C1 N1 C5 C4 0.0 . . . . ?
N2 C13 C14 C15 0.0 . . . . ?
C13 N2 C17 C16 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C14 C15 C16 C18 -169.3(4) . . . . ?
C15 C16 C17 N2 0.0 . . . . ?
C15 C16 C18 C19 -180(100) . . . . ?
C17 N2 C13 C14 0.0 . . . . ?
C17 C16 C18 C19 10(3) . . . . ?
N3 Pd1 N4 C37 -98.0(2) . . . . ?
N3 Pd1 N4 C41 77.6(2) . . . . ?
N3 C25 C26 C27 0.0 . . . . ?
C25 N3 C29 C28 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C26 C27 C28 C30 170.3(4) . . . . ?
C27 C28 C29 N3 0.0 . . . . ?
C29 N3 C25 C26 0.0 . . . . ?
N4 C37 C38 C39 0.0 . . . . ?
C37 N4 C41 C40 0.0 . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C38 C39 C40 C42 166.4(3) . . . . ?
C39 C40 C41 N4 0.0 . . . . ?
C39 C40 C42 C42 87.9(10) . . . 2_656 ?
C41 N4 C37 C38 0.0 . . . . ?
C41 C40 C42 C42 -106.6(10) . . . 2_656 ?
N5 C11 C10 C9 0.0 . . . . ?
C11 N5 C12 C8 0.0 . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C10 C9 C8 C12 0.0 . . . . ?
C10 C9 C8 C7 -168.6(4) . . . . ?
C9 C8 C12 N5 0.0 . . . . ?
C12 N5 C11 C10 0.0 . . . . ?
N6 C24 C20 C21 0.0 . . . . ?
N6 C24 C20 C19 -168.6(4) . . . . ?
C24 N6 C23 C22 0.0 . . . . ?
C24 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 N6 0.0 . . . . ?
C23 N6 C24 C20 0.0 . . . . ?
N7 C43 C44 C45 0.0 . . . . ?
N7 C43 C44 C48 -179.0(5) . . . . ?
C43 N7 C47 C46 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C43 C44 C48 C48 65.6(18) . . . 2_656 ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C44 C48 C48 -113.5(17) . . . 2_656 ?
C45 C46 C47 N7 0.0 . . . . ?
C47 N7 C43 C44 0.0 . . . . ?
N8 C33 C32 C36 0.0 . . . . ?
N8 C33 C32 C31 -174.9(5) . . . . ?
C33 N8 C34 C35 0.0 . . . . ?
C33 C32 C36 C35 0.0 . . . . ?
C33 C32 C31 C30 174(2) . . . . ?
C32 C36 C35 C34 0.0 . . . . ?
C36 C32 C31 C30 -1(2) . . . . ?
C36 C35 C34 N8 0.0 . . . . ?
C34 N8 C33 C32 0.0 . . . . ?
C6 C4 C3 C2 177.3(4) . . . . ?
C7 C8 C12 N5 170.3(3) . . . . ?
C18 C16 C17 N2 169.7(4) . . . . ?
C19 C20 C21 C22 166.2(5) . . . . ?
C30 C28 C29 N3 -170.2(4) . . . . ?
C31 C32 C36 C35 174.9(5) . . . . ?
C42 C40 C41 N4 -164.5(4) . . . . ?
C48 C44 C45 C46 179.1(5) . . . . ?

_smtbx_masks_special_details     ?
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 -0.783 -0.675 -0.871 5517.3 576.1 ?

_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 1.816
_oxdiff_exptl_absorpt_empirical_full_min 0.624
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.578(15)
2 0.422(15)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rj-100
_database_code_depnum_ccdc_archive 'CCDC 2236714'
loop_
_audit_author_name
_audit_author_address
'Farzaneh Fadaei Tirani'
;EPFL
Switzerland
;
_audit_update_record             
;
2023-01-17 deposited with the CCDC.	2023-04-14 downloaded from the CCDC.
;
_audit_creation_date             2023-01-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
# start Validation Reply Form
_vrf_THETM01_rj-100              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Materials such as some coordination cages often have poor
          diffraction at high angles and so we may not have integrated to
		  the preferred resolution of 0.83 angstroms, but instead
		  to 1-1.2 Angstrom because that is the best data we can obtain.
;
_vrf_PLAT934_rj-100              
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..         14 Check 
RESPONSE: A consequence of the poor crystal quality.
;
_vrf_PLAT084_rj-100              
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.40 Report
RESPONSE: The structures of some coordination cages are highly disordered,
          not the least because of voids and guest molecules
		  and their ongoing changes. Therefore, reflections 
		  are broad and weak, in particular those at high angles.
		  That seems to be the reason of the high wR2 values.
;
_vrf_PLAT342_rj-100              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02168 Ang.  
RESPONSE: The data-quality is too low due to the extremely weak diffraction 
          of this crystal. The RIGU and SIMU restraints have been applied 
		  to all the atoms.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C136 H88 N16 Pd4'
_chemical_formula_sum            'C136 H88 N16 Pd4'
_chemical_formula_weight         2371.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C136 H88 N16 Pd4 B8 F32'
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   19.4282(7)
_cell_length_b                   21.0392(5)
_cell_length_c                   24.7683(6)
_cell_angle_alpha                91.918(2)
_cell_angle_beta                 109.850(3)
_cell_angle_gamma                91.610(2)
_cell_volume                     9508.8(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    30138
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      68.6190
_cell_measurement_theta_min      2.4120
_shelx_estimated_absorpt_T_max   0.757
_shelx_estimated_absorpt_T_min   0.622
_exptl_absorpt_coefficient_mu    3.278
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.75a (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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.828
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2400
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0826
0 -1 0 0.0717
-1 0 -1 0.0614
1 0 1 0.0463
0 0 -1 0.0531
0 0 1 0.0633
-1 2 -1 0.0808
-1 -2 -1 0.0727
1 2 1 0.0727
-1 -2 2 0.0426
-1 0 0 0.0675
1 0 0 0.0430
-1 2 2 0.0757
-1 0 1 0.0642
1 0 -1 0.0227

_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
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
0.0003 0.9997 0.0008 0.0008 -0.0373 0.0631
-0.0003 -0.9997 -0.0008 -0.0008 0.0373 -0.0631
-0.9983 0.0010 -1.0011 -0.0073 0.1094 0.0571
0.9983 -0.0010 1.0011 0.0073 -0.1094 -0.0571
0.0009 0.0012 -1.0008 0.0394 0.0475 0.0241
-0.0009 -0.0012 1.0008 -0.0394 -0.0475 -0.0241
-0.9977 2.0004 -0.9994 -0.0057 0.0349 0.1833
-0.9989 -1.9984 -1.0028 -0.0089 0.1840 -0.0691
0.9989 1.9984 1.0028 0.0089 -0.1840 0.0691
-1.0016 -2.0019 1.9997 -0.1270 0.0416 -0.1414
-0.9992 -0.0002 -0.0002 -0.0467 0.0620 0.0330
0.9992 0.0002 0.0002 0.0467 -0.0620 -0.0330
-1.0003 1.9970 2.0031 -0.1239 -0.1076 0.1111
-1.0001 -0.0013 1.0006 -0.0861 0.0145 0.0089
1.0001 0.0013 -1.0006 0.0861 -0.0145 -0.0089

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            70982
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        39.973
_diffrn_reflns_theta_max         39.973
_diffrn_reflns_theta_min         2.420
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(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 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     29.00  54.00   0.50   10.00    --   66.35 -95.00 175.00   50
  2  ω    -56.00 -30.00   0.50   10.00    --  -67.54  95.00 -74.00   52
  3  ω     31.00  77.00   0.50   10.00    --   68.22 -95.00 175.00   92
  4  ω    -69.00 -32.00   0.50   10.00    --  -70.49  95.00 -74.00   74
  5  ω     40.00  65.00   0.50   17.00    --   78.25 -95.00 175.00   50
  6  ω     42.00  67.00   0.50   17.00    --   79.39 -95.00 175.00   50
  7  ω     31.00  74.00   0.50   10.00    --   66.35-125.00  30.00   86
  8  ω     36.00  74.00   0.50   10.00    --   66.35 -95.00 120.00   76
  9  ω     37.00 111.00   0.50   10.00    --   66.35  15.00 -60.00  148
 10  ω     37.00 102.00   0.50   10.00    --   66.35  15.00-120.00  130
 11  ω   -105.00 -80.00   0.50   10.00    --  -67.54   0.00  60.00   50
 12  ω     31.00  71.00   0.50   10.00    --   68.22 -95.00  30.00   80
 13  ω     70.00 108.00   0.50   10.00    --   68.22  15.00-180.00   76
 14  ω     32.00  57.00   0.50   10.00    --   68.22 -95.00-120.00   50
 15  ω     37.00  66.00   0.50   10.00    --   68.22  15.00-180.00   58
 16  ω     26.00  95.00   0.50   10.00    --   68.22-125.00 120.00  138
 17  ω   -107.00 -75.00   0.50   10.00    --  -70.49   0.00-150.00   64
 18  ω    -97.00 -33.00   0.50   10.00    --  -70.49 125.00   0.00  128
 19  ω   -108.00 -76.00   0.50   10.00    --  -70.49   0.00   0.00   64
 20  ω    -96.00 -30.00   0.50   10.00    --  -70.49 125.00-150.00  132
 21  ω   -106.00 -33.00   0.50   10.00    --  -70.49   0.00  90.00  146
 22  ω   -106.00 -74.00   0.50   10.00    --  -70.49   0.00  60.00   64
 23  ω     94.00 120.00   0.50   17.00    --   73.81-154.00  97.27   52
 24  ω   -112.00 -38.00   0.50   17.00    --  -75.68 141.00 133.68  148
 25  ω   -122.00 -50.00   0.50   17.00    --  -75.68 159.00  18.59  144
 26  ω    -60.00 -35.00   0.50   17.00    --  -75.68 145.00 -65.83   50
 27  ω   -115.00 -87.00   0.50   17.00    --  -75.68 145.00 -65.83   56
 28  ω     39.00  71.00   0.50   17.00    --   78.25-125.00  60.00   64
 29  ω     79.00 104.00   0.50   17.00    --   78.25-125.00  90.00   50
 30  ω     47.00 123.00   0.50   17.00    --   78.25  15.00  90.00  152
 31  ω     78.00 105.00   0.50   17.00    --   78.25-125.00   0.00   54
 32  ω     43.00  72.00   0.50   17.00    --   78.25 -95.00-120.00   58
 33  ω     58.00  87.00   0.50   17.00    --   78.25 -95.00 -90.00   58
 34  ω     47.00 121.00   0.50   17.00    --   78.25  15.00-120.00  148
 35  ω     44.00  69.00   0.50   17.00    --   78.25-125.00  90.00   50
 36  ω     52.00 103.00   0.50   17.00    --   78.25-125.00-180.00  102
 37  ω     37.00  63.00   0.50   17.00    --   78.25-125.00   0.00   52
 38  ω     54.00  80.00   0.50   17.00    --   78.25  15.00  30.00   52
 39  ω     74.00 105.00   0.50   17.00    --   78.25-125.00  60.00   62
 40  ω     38.00 105.00   0.50   17.00    --   78.25-125.00-150.00  134
 41  ω     52.00 104.00   0.50   17.00    --   79.39  15.00-180.00  104
 42  ω     65.00 124.00   0.50   17.00    --   79.39  15.00 -60.00  118
 43  ω     81.00 106.00   0.50   17.00    --   79.39-125.00-120.00   50
 44  ω     55.00  80.00   0.50   17.00    --   79.39-125.00-120.00   50
 45  ω     43.00 103.00   0.50   17.00    --   79.39-125.00 -30.00  120
 46  ω     81.00 106.00   0.50   17.00    --   79.39-125.00 -60.00   50
 47  ω     81.00 106.00   0.50   17.00    --   79.39-125.00 120.00   50
 48  ω     56.00  83.00   0.50   17.00    --   79.39 -95.00 -30.00   54
 49  ω     81.00 106.00   0.50   17.00    --   79.39-125.00  30.00   50
 50  ω     81.00 106.00   0.50   17.00    --   79.39-125.00 -90.00   50
 51  ω     46.00  73.00   0.50   17.00    --   79.39-125.00 -90.00   54
 52  ω     81.00 106.00   0.50   17.00    --   79.39-125.00 150.00   50
 53  ω     81.00 106.00   0.50   17.00    --   79.39-125.00-180.00   50
 54  ω     92.00 119.00   0.50   17.00    --   79.39  15.00 -30.00   54
;
_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      0.0467530000
_diffrn_orient_matrix_UB_12      0.0008129000
_diffrn_orient_matrix_UB_13      -0.0392968000
_diffrn_orient_matrix_UB_21      -0.0619863000
_diffrn_orient_matrix_UB_22      -0.0372433000
_diffrn_orient_matrix_UB_23      -0.0475506000
_diffrn_orient_matrix_UB_31      -0.0330393000
_diffrn_orient_matrix_UB_32      0.0631621000
_diffrn_orient_matrix_UB_33      -0.0240166000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7922
_reflns_number_total             11503
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.75a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.75a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.75a (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)'
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.671
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1153
_refine_ls_number_reflns         11503
_refine_ls_number_restraints     2382
_refine_ls_R_factor_all          0.1428
_refine_ls_R_factor_gt           0.1177
_refine_ls_restrained_S_all      1.574
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3805
_refine_ls_wR_factor_ref         0.4032
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C126-C124 = C132-C130 = C104-C103 = C102-C100 = C96-C95 = C94-C91 = C8-C7 =
 C6-C4 = C24-C22 = C18-C16 = C34-C31 = C36-C35 = C42-C40 = C44-C43 = C116-C115 =
  C114-C112 = C64-C63 = C62-C60 = C56-C55 = C54-C51 = C74-C71 = C76-C75 = C82-
 C80 = C84-C83
 1.5 with sigma of 0.01
 C115-C114 = C7-C6 = C43-C42 = C83-C82 = C75-C74 = C35-C34 = C95-C94 = C55-C54
 = C63-C62 = C103-C102
 1.15 with sigma of 0.01
 C127-C124 \\sim C124-C131
 with sigma of 0.02
 C129-C132 \\sim C132-C131
 with sigma of 0.02
3. 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
4. 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
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C9(H9), C12(H12), C11(H11), C10(H10),
 C13(H13), C14(H14), C15(H15), C17(H17), C25(H25), C28(H28), C27(H27), C26(H26),
  C33(H33), C32(H32), C30(H30), C29(H29), C66(H66), C65(H65), C68(H68),
 C67(H67), C69(H69), C70(H70), C72(H72), C73(H73), C87(H87), C88(H88), C85(H85),
  C86(H86), C93(H93), C92(H92), C90(H90), C89(H89), C109(H109), C110(H110),
 C111(H111), C113(H113), C117(H117), C120(H120), C119(H119), C118(H118),
 C121(H121), C122(H122), C123(H123), C125(H125), C23(H23), C21(H21), C20(H20),
 C19(H19), C37(H37), C38(H38), C39(H39), C41(H41), C45(H45), C46(H46), C47(H47),
  C48(H48), C50(H50), C49(H49), C53(H53), C52(H52), C59(H59), C58(H58),
 C57(H57), C61(H61), C81(H81), C77(H77), C78(H78), C79(H79), C101(H101),
 C99(H99), C98(H98), C97(H97), C108(H108), C107(H107), C106(H106), C105(H105),
 C127(H127), C128(H128), C129(H129), C131(H131), C136(H136), C135(H135),
 C134(H134), C133(H133)
5.b Fitted hexagon refined as free rotating group:
 N1(C1,C2,C3,C4,C5), N2(C9,C8,C12,C11,C10), N3(C13,C14,C15,C16,C17), N4(C25,
 C24,C28,C27,C26), N5(C33,C32,C31,C30,C29), N8(C66,C65,C64,C68,C67), N9(C69,C70,
 C71,C72,C73), N10(C87,C88,C84,C85,C86), N11(C93,C92,C91,C90,C89), N13(C109,
 C110,C111,C112,C113), N14(C117,C116,C120,C119,C118), N15(C121,C122,C123,C124,
 C125), C18(C23,C22,C21,C20,C19), C36(C37,C38,C39,C40,C41), C51(C50,C49,N7,C53,
 C52), C60(C59,C58,C57,C56,C61), C80(C81,C76,C77,C78,C79), C96(C101,C100,C99,
 C98,C97), C104(C108,C107,N12,C106,C105), C126(C127,C128,C129,C130,C131),
 C132(C136,C135,C134,N16,C133)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.13244(10) 0.13185(6) 0.83047(6) 0.1080(8) Uani 1 1 d . U . . .
Pd2 Pd 0.55975(11) 0.25714(8) 0.88234(7) 0.1317(8) Uani 1 1 d . U . . .
Pd3 Pd 0.24844(12) 0.11756(8) 0.18346(6) 0.1384(9) Uani 1 1 d . U . . .
Pd4 Pd 0.12252(11) 0.48552(8) 0.23634(7) 0.1201(8) Uani 1 1 d . U . . .
N1 N 0.1899(10) 0.0716(6) 0.8879(5) 0.148(4) Uani 1 1 d G U . . .
C1 C 0.1573(7) 0.0328(7) 0.9175(7) 0.156(4) Uani 1 1 d G U . . .
H1 H 0.105406 0.028107 0.905540 0.187 Uiso 1 1 calc R U . . .
C2 C 0.2005(10) 0.0009(6) 0.9645(6) 0.159(4) Uani 1 1 d G U . . .
H2 H 0.178159 -0.025604 0.984706 0.191 Uiso 1 1 calc R U . . .
C3 C 0.2764(10) 0.0078(7) 0.9820(5) 0.158(4) Uani 1 1 d G U . . .
H3 H 0.305895 -0.013971 1.014108 0.189 Uiso 1 1 calc R U . . .
C4 C 0.3090(7) 0.0467(8) 0.9524(7) 0.153(4) Uani 1 1 d DG U . . .
C5 C 0.2658(10) 0.0786(6) 0.9054(7) 0.149(4) Uani 1 1 d G U . . .
H5 H 0.288126 0.105086 0.885176 0.179 Uiso 1 1 calc R U . . .
N2 N 0.5739(11) 0.1920(6) 0.9422(6) 0.158(4) Uani 1 1 d G U . . .
C9 C 0.5139(8) 0.1560(8) 0.9445(6) 0.158(4) Uani 1 1 d G U . . .
H9 H 0.467133 0.160122 0.916119 0.189 Uiso 1 1 calc R U . . .
C8 C 0.5224(8) 0.1141(7) 0.9883(8) 0.158(4) Uani 1 1 d DG U . . .
C12 C 0.5909(10) 0.1081(6) 1.0298(6) 0.160(4) Uani 1 1 d G U . . .
H12 H 0.596684 0.079490 1.059715 0.193 Uiso 1 1 calc R U . . .
C11 C 0.6509(8) 0.1441(8) 1.0275(6) 0.162(4) Uani 1 1 d G U . . .
H11 H 0.697700 0.140003 1.055886 0.195 Uiso 1 1 calc R U . . .
C10 C 0.6424(9) 0.1860(7) 0.9837(8) 0.163(4) Uani 1 1 d G U . . .
H10 H 0.683433 0.210576 0.982174 0.195 Uiso 1 1 calc R U . . .
N3 N 0.1486(7) 0.1922(5) 0.8974(4) 0.115(2) Uani 1 1 d G U . . .
C13 C 0.1058(6) 0.1863(5) 0.9321(5) 0.120(3) Uani 1 1 d G U . . .
H13 H 0.070144 0.152281 0.924727 0.144 Uiso 1 1 calc R U . . .
C14 C 0.1150(7) 0.2302(6) 0.9775(5) 0.123(3) Uani 1 1 d G U . . .
H14 H 0.085746 0.226144 1.001136 0.148 Uiso 1 1 calc R U . . .
C15 C 0.1672(8) 0.2800(5) 0.9882(4) 0.123(3) Uani 1 1 d G U . . .
H15 H 0.173509 0.309939 1.019216 0.148 Uiso 1 1 calc R U . . .
C16 C 0.2100(7) 0.2859(5) 0.9535(5) 0.121(3) Uani 1 1 d DG U . . .
C17 C 0.2008(6) 0.2420(6) 0.9082(5) 0.117(3) Uani 1 1 d G U . . .
H17 H 0.230069 0.246008 0.884478 0.140 Uiso 1 1 calc R U . . .
N4 N 0.5399(9) 0.3168(5) 0.9384(5) 0.137(3) Uani 1 1 d G U . . .
C25 C 0.4695(7) 0.3288(6) 0.9374(5) 0.137(3) Uani 1 1 d G U . . .
H25 H 0.428540 0.306410 0.910225 0.164 Uiso 1 1 calc R U . . .
C24 C 0.4590(7) 0.3735(7) 0.9762(7) 0.140(3) Uani 1 1 d DG U . . .
C28 C 0.5189(10) 0.4062(6) 1.0160(5) 0.144(3) Uani 1 1 d G U . . .
H28 H 0.511783 0.436735 1.042564 0.173 Uiso 1 1 calc R U . . .
C27 C 0.5894(8) 0.3942(6) 1.0171(5) 0.146(4) Uani 1 1 d G U . . .
H27 H 0.630330 0.416619 1.044263 0.175 Uiso 1 1 calc R U . . .
C26 C 0.5999(6) 0.3496(7) 0.9783(6) 0.143(3) Uani 1 1 d G U . . .
H26 H 0.647983 0.341398 0.978943 0.172 Uiso 1 1 calc R U . . .
N5 N 0.1216(8) 0.0729(5) 0.7626(4) 0.129(4) Uani 1 1 d G U . . .
C33 C 0.1644(7) 0.0853(5) 0.7288(5) 0.130(4) Uani 1 1 d G U . . .
H33 H 0.201097 0.118733 0.740182 0.157 Uiso 1 1 calc R U . . .
C32 C 0.1536(8) 0.0489(6) 0.6786(5) 0.130(4) Uani 1 1 d G U . . .
H32 H 0.182923 0.057412 0.655532 0.156 Uiso 1 1 calc R U . . .
C31 C 0.1000(8) 0.0001(6) 0.6620(4) 0.130(3) Uani 1 1 d DG U . . .
C30 C 0.0572(7) -0.0124(5) 0.6957(6) 0.131(4) Uani 1 1 d G U . . .
H30 H 0.020522 -0.045779 0.684356 0.158 Uiso 1 1 calc R U . . .
C29 C 0.0680(7) 0.0240(6) 0.7460(5) 0.131(4) Uani 1 1 d G U . . .
H29 H 0.038695 0.015541 0.769006 0.157 Uiso 1 1 calc R U . . .
N6 N 0.2007(12) 0.0686(8) 0.2282(7) 0.140(3) Uani 1 1 d . U . . .
N8 N 0.0711(7) 0.4731(6) 0.2909(5) 0.122(2) Uani 1 1 d G U . . .
C66 C 0.0249(8) 0.5201(5) 0.2967(5) 0.124(3) Uani 1 1 d G U . . .
H66 H 0.019358 0.556942 0.274626 0.149 Uiso 1 1 calc R U . . .
C65 C -0.0132(7) 0.5133(6) 0.3347(6) 0.125(3) Uani 1 1 d G U . . .
H65 H -0.044783 0.545411 0.338634 0.150 Uiso 1 1 calc R U . . .
C64 C -0.0051(8) 0.4594(7) 0.3670(5) 0.127(3) Uani 1 1 d DG U . . .
C68 C 0.0412(8) 0.4124(5) 0.3612(5) 0.126(3) Uani 1 1 d G U . . .
H68 H 0.046708 0.375635 0.383256 0.152 Uiso 1 1 calc R U . . .
C67 C 0.0793(7) 0.4193(6) 0.3232(6) 0.125(3) Uani 1 1 d G U . . .
H67 H 0.110850 0.387165 0.319248 0.149 Uiso 1 1 calc R U . . .
N9 N 0.5719(10) 0.1970(6) 0.8245(5) 0.142(3) Uani 1 1 d G U . . .
C69 C 0.6435(8) 0.1830(6) 0.8302(5) 0.146(3) Uani 1 1 d G U . . .
H69 H 0.682851 0.198222 0.863293 0.175 Uiso 1 1 calc R U . . .
C70 C 0.6575(8) 0.1468(7) 0.7874(7) 0.146(3) Uani 1 1 d G U . . .
H70 H 0.706371 0.137266 0.791202 0.175 Uiso 1 1 calc R U . . .
C71 C 0.5999(11) 0.1246(6) 0.7389(6) 0.146(3) Uani 1 1 d DG U . . .
C72 C 0.5283(9) 0.1385(7) 0.7333(5) 0.148(3) Uani 1 1 d G U . . .
H72 H 0.488987 0.123299 0.700153 0.177 Uiso 1 1 calc R U . . .
C73 C 0.5144(7) 0.1747(7) 0.7761(7) 0.147(3) Uani 1 1 d G U . . .
H73 H 0.465465 0.184256 0.772243 0.176 Uiso 1 1 calc R U . . .
N10 N 0.3407(7) 0.1136(6) 0.2471(5) 0.133(2) Uani 1 1 d G U . . .
C87 C 0.3522(7) 0.1478(6) 0.2987(6) 0.133(3) Uani 1 1 d G U . . .
H87 H 0.319392 0.179619 0.300911 0.160 Uiso 1 1 calc R U . . .
C88 C 0.4118(9) 0.1355(6) 0.3469(4) 0.135(3) Uani 1 1 d G U . . .
H88 H 0.419652 0.158912 0.382124 0.162 Uiso 1 1 calc R U . . .
C84 C 0.4598(7) 0.0890(7) 0.3436(5) 0.136(3) Uani 1 1 d DG U . . .
C85 C 0.4483(8) 0.0548(6) 0.2921(6) 0.134(3) Uani 1 1 d G U . . .
H85 H 0.481099 0.023045 0.289853 0.161 Uiso 1 1 calc R U . . .
C86 C 0.3887(8) 0.0671(6) 0.2439(5) 0.134(3) Uani 1 1 d G U . . .
H86 H 0.380840 0.043751 0.208639 0.161 Uiso 1 1 calc R U . . .
N11 N 0.5560(9) 0.3241(5) 0.8263(5) 0.135(3) Uani 1 1 d G U . . .
C93 C 0.6169(7) 0.3386(6) 0.8108(6) 0.134(3) Uani 1 1 d G U . . .
H93 H 0.660227 0.315731 0.826187 0.161 Uiso 1 1 calc R U . . .
C92 C 0.6142(8) 0.3864(7) 0.7729(6) 0.133(3) Uani 1 1 d G U . . .
H92 H 0.655834 0.396244 0.762310 0.159 Uiso 1 1 calc R U . . .
C91 C 0.5508(10) 0.4198(6) 0.7504(5) 0.132(3) Uani 1 1 d DG U . . .
C90 C 0.4899(8) 0.4053(7) 0.7659(6) 0.136(3) Uani 1 1 d G U . . .
H90 H 0.446563 0.428144 0.750529 0.163 Uiso 1 1 calc R U . . .
C89 C 0.4925(7) 0.3575(7) 0.8038(6) 0.137(3) Uani 1 1 d G U . . .
H89 H 0.450954 0.347632 0.814406 0.164 Uiso 1 1 calc R U . . .
N13 N 0.1413(8) 0.1272(9) 0.1189(6) 0.199(5) Uani 1 1 d G U . . .
C109 C 0.1171(10) 0.0828(7) 0.0729(8) 0.202(5) Uani 1 1 d G U . . .
H109 H 0.148216 0.050086 0.069207 0.243 Uiso 1 1 calc R U . . .
C110 C 0.0475(11) 0.0862(7) 0.0323(6) 0.205(5) Uani 1 1 d G U . . .
H110 H 0.031049 0.055893 0.000846 0.246 Uiso 1 1 calc R U . . .
C111 C 0.0021(8) 0.1340(9) 0.0377(7) 0.209(5) Uani 1 1 d G U . . .
H111 H -0.045491 0.136407 0.009960 0.251 Uiso 1 1 calc R U . . .
C112 C 0.0262(11) 0.1784(7) 0.0837(9) 0.208(5) Uani 1 1 d DG U . . .
C113 C 0.0958(12) 0.1750(7) 0.1243(6) 0.204(5) Uani 1 1 d G U . . .
H113 H 0.112305 0.205307 0.155798 0.245 Uiso 1 1 calc R U . . .
N14 N 0.0345(9) 0.4492(9) 0.1718(6) 0.208(5) Uani 1 1 d G U . . .
C117 C 0.0255(10) 0.3847(9) 0.1557(8) 0.210(5) Uani 1 1 d G U . . .
H117 H 0.064330 0.357044 0.171881 0.252 Uiso 1 1 calc R U . . .
C116 C -0.0402(13) 0.3607(6) 0.1159(9) 0.216(5) Uani 1 1 d DG U . . .
C120 C -0.0969(9) 0.4012(9) 0.0921(7) 0.218(5) Uani 1 1 d G U . . .
H120 H -0.141801 0.384790 0.064924 0.262 Uiso 1 1 calc R U . . .
C119 C -0.0880(10) 0.4657(9) 0.1082(8) 0.217(5) Uani 1 1 d G U . . .
H119 H -0.126735 0.493311 0.092022 0.261 Uiso 1 1 calc R U . . .
C118 C -0.0223(13) 0.4896(6) 0.1480(8) 0.213(5) Uani 1 1 d G U . . .
H118 H -0.016136 0.533699 0.159050 0.256 Uiso 1 1 calc R U . . .
N15 N 0.2970(8) 0.1646(6) 0.1372(6) 0.146(3) Uani 1 1 d G U . . .
C121 C 0.3288(9) 0.1325(4) 0.1023(6) 0.152(3) Uani 1 1 d G U . . .
H121 H 0.321962 0.087625 0.096263 0.182 Uiso 1 1 calc R U . . .
C122 C 0.3708(8) 0.1661(7) 0.0763(6) 0.155(3) Uani 1 1 d G U . . .
H122 H 0.392548 0.144211 0.052518 0.186 Uiso 1 1 calc R U . . .
C123 C 0.3808(8) 0.2318(7) 0.0852(6) 0.156(3) Uani 1 1 d G U . . .
H123 H 0.409475 0.254802 0.067457 0.187 Uiso 1 1 calc R U . . .
C124 C 0.3489(9) 0.2639(4) 0.1201(7) 0.154(3) Uani 1 1 d DG U . . .
C125 C 0.3070(8) 0.2303(6) 0.1461(6) 0.149(3) Uani 1 1 d G U . . .
H125 H 0.285233 0.252224 0.169888 0.178 Uiso 1 1 calc R U . . .
C6 C 0.3891(8) 0.0652(10) 0.9713(10) 0.154(4) Uani 1 1 d D U . . .
C7 C 0.4476(9) 0.0831(10) 0.9770(11) 0.156(4) Uani 1 1 d D U . . .
C18 C 0.2653(7) 0.3386(6) 0.9652(5) 0.128(3) Uani 1 1 d DG U . . .
C23 C 0.3358(8) 0.3318(5) 0.9641(5) 0.130(3) Uani 1 1 d G U . . .
H23 H 0.351730 0.290903 0.957652 0.156 Uiso 1 1 calc R U . . .
C22 C 0.3829(6) 0.3850(7) 0.9723(6) 0.137(3) Uani 1 1 d DG U . . .
C21 C 0.3596(8) 0.4449(6) 0.9817(5) 0.139(3) Uani 1 1 d G U . . .
H21 H 0.391798 0.481266 0.987374 0.167 Uiso 1 1 calc R U . . .
C20 C 0.2891(9) 0.4516(5) 0.9828(5) 0.138(4) Uani 1 1 d G U . . .
H20 H 0.273147 0.492590 0.989249 0.165 Uiso 1 1 calc R U . . .
C19 C 0.2420(6) 0.3985(7) 0.9746(5) 0.134(3) Uani 1 1 d G U . . .
H19 H 0.193787 0.403071 0.975326 0.160 Uiso 1 1 calc R U . . .
C34 C 0.0858(14) -0.0396(8) 0.6092(6) 0.133(3) Uani 1 1 d D U . . .
C35 C 0.0736(14) -0.0575(9) 0.5634(6) 0.138(3) Uani 1 1 d D U . . .
C36 C 0.0572(9) -0.0905(7) 0.5064(4) 0.141(3) Uani 1 1 d DG U . . .
C37 C 0.0068(9) -0.1418(7) 0.4884(5) 0.148(4) Uani 1 1 d G U . . .
H37 H -0.012823 -0.160526 0.514685 0.178 Uiso 1 1 calc R U . . .
C38 C -0.0149(8) -0.1657(6) 0.4318(6) 0.150(4) Uani 1 1 d G U . . .
H38 H -0.049294 -0.200694 0.419474 0.181 Uiso 1 1 calc R U . . .
C39 C 0.0138(9) -0.1383(7) 0.3933(4) 0.148(4) Uani 1 1 d G U . . .
H39 H -0.000963 -0.154569 0.354678 0.178 Uiso 1 1 calc R U . . .
C40 C 0.0642(9) -0.0870(7) 0.4114(5) 0.142(3) Uani 1 1 d DG U . . .
C41 C 0.0859(8) -0.0631(6) 0.4680(6) 0.141(3) Uani 1 1 d G U . . .
H41 H 0.120310 -0.028106 0.480303 0.169 Uiso 1 1 calc R U . . .
C42 C 0.1022(13) -0.0607(9) 0.3736(8) 0.140(3) Uani 1 1 d D U . . .
C43 C 0.1232(14) -0.0332(9) 0.3425(8) 0.141(3) Uani 1 1 d D U . . .
C44 C 0.1473(14) -0.0015(10) 0.2983(8) 0.140(3) Uani 1 1 d D U . . .
C45 C 0.1462(14) 0.0642(10) 0.3026(9) 0.140(3) Uani 1 1 d . U . . .
H45 H 0.129087 0.085290 0.329897 0.169 Uiso 1 1 calc R U . . .
C46 C 0.1713(14) 0.0979(10) 0.2652(9) 0.141(3) Uani 1 1 d . U . . .
H46 H 0.167946 0.142830 0.265179 0.169 Uiso 1 1 calc R U . . .
C47 C 0.2056(14) 0.0021(10) 0.2318(9) 0.140(3) Uani 1 1 d . U . . .
H47 H 0.231582 -0.019676 0.211037 0.169 Uiso 1 1 calc R U . . .
C48 C 0.1756(14) -0.0311(11) 0.2627(9) 0.140(3) Uani 1 1 d . U . . .
H48 H 0.174165 -0.076308 0.259675 0.168 Uiso 1 1 calc R U . . .
C51 C -0.0102(8) 0.2736(5) 0.6964(4) 0.113(3) Uani 1 1 d DG U . . .
C50 C -0.0432(6) 0.2337(6) 0.7250(5) 0.110(3) Uani 1 1 d G U . . .
H50 H -0.094580 0.233938 0.716926 0.132 Uiso 1 1 calc R U . . .
C49 C -0.0009(8) 0.1933(5) 0.7654(5) 0.110(3) Uani 1 1 d G U . . .
H49 H -0.023401 0.166059 0.784875 0.132 Uiso 1 1 calc R U . . .
N7 N 0.0743(8) 0.1929(4) 0.7772(4) 0.109(2) Uani 1 1 d G U . . .
C53 C 0.1073(6) 0.2328(6) 0.7486(5) 0.113(3) Uani 1 1 d G U . . .
H53 H 0.158691 0.232561 0.756671 0.135 Uiso 1 1 calc R U . . .
C52 C 0.0650(8) 0.2732(5) 0.7082(5) 0.111(3) Uani 1 1 d G U . . .
H52 H 0.087514 0.300441 0.688722 0.134 Uiso 1 1 calc R U . . .
C54 C -0.0540(12) 0.3134(8) 0.6498(6) 0.121(3) Uani 1 1 d D U . . .
C55 C -0.0818(13) 0.3433(9) 0.6121(7) 0.127(3) Uani 1 1 d D U . . .
C60 C -0.1117(9) 0.4404(7) 0.4822(6) 0.138(3) Uani 1 1 d DG U . . .
C59 C -0.1721(9) 0.4742(6) 0.4823(6) 0.145(4) Uani 1 1 d G U . . .
H59 H -0.191157 0.504805 0.454312 0.174 Uiso 1 1 calc R U . . .
C58 C -0.2045(7) 0.4633(7) 0.5235(7) 0.146(4) Uani 1 1 d G U . . .
H58 H -0.245801 0.486408 0.523551 0.176 Uiso 1 1 calc R U . . .
C57 C -0.1766(9) 0.4185(7) 0.5645(6) 0.142(3) Uani 1 1 d G U . . .
H57 H -0.198804 0.411033 0.592596 0.171 Uiso 1 1 calc R U . . .
C56 C -0.1162(9) 0.3847(6) 0.5644(5) 0.135(3) Uani 1 1 d DG U . . .
C61 C -0.0838(7) 0.3956(7) 0.5232(6) 0.133(3) Uani 1 1 d G U . . .
H61 H -0.042518 0.372451 0.523166 0.160 Uiso 1 1 calc R U . . .
C62 C -0.0759(12) 0.4474(10) 0.4386(8) 0.134(3) Uani 1 1 d D U . . .
C63 C -0.0421(11) 0.4569(10) 0.4100(8) 0.131(3) Uani 1 1 d D U . . .
C74 C 0.6087(14) 0.0915(10) 0.6878(7) 0.144(3) Uani 1 1 d D U . . .
C75 C 0.6131(14) 0.0702(10) 0.6463(7) 0.144(3) Uani 1 1 d D U . . .
C80 C 0.5918(9) 0.0290(7) 0.4957(5) 0.145(3) Uani 1 1 d DG U . . .
C81 C 0.5899(8) 0.0594(6) 0.5459(7) 0.144(4) Uani 1 1 d G U . . .
H81 H 0.560110 0.094851 0.543922 0.172 Uiso 1 1 calc R U . . .
C76 C 0.6318(9) 0.0378(7) 0.5991(5) 0.146(3) Uani 1 1 d DG U . . .
C77 C 0.6754(8) -0.0141(7) 0.6020(5) 0.151(4) Uani 1 1 d G U . . .
H77 H 0.703980 -0.028826 0.638305 0.181 Uiso 1 1 calc R U . . .
C78 C 0.6772(8) -0.0444(6) 0.5518(7) 0.152(4) Uani 1 1 d G U . . .
H78 H 0.707055 -0.079896 0.553812 0.182 Uiso 1 1 calc R U . . .
C79 C 0.6354(9) -0.0229(7) 0.4987(5) 0.150(4) Uani 1 1 d G U . . .
H79 H 0.636658 -0.043593 0.464374 0.180 Uiso 1 1 calc R U . . .
C82 C 0.5527(13) 0.0594(10) 0.4412(6) 0.141(4) Uani 1 1 d D U . . .
C83 C 0.5213(11) 0.0782(10) 0.3971(6) 0.139(3) Uani 1 1 d D U . . .
C94 C 0.5434(13) 0.4701(8) 0.7091(8) 0.126(3) Uani 1 1 d D U . . .
C95 C 0.5497(12) 0.5097(8) 0.6813(8) 0.122(3) Uani 1 1 d D U . . .
C96 C 0.5475(8) 0.5629(5) 0.6429(5) 0.119(3) Uani 1 1 d DG U . . .
C101 C 0.4989(7) 0.5547(5) 0.5869(6) 0.112(3) Uani 1 1 d G U . . .
H101 H 0.467461 0.517630 0.575600 0.135 Uiso 1 1 calc R U . . .
C100 C 0.4964(7) 0.6007(6) 0.5473(4) 0.110(3) Uani 1 1 d DG U . . .
C99 C 0.5424(8) 0.6550(5) 0.5638(5) 0.116(3) Uani 1 1 d G U . . .
H99 H 0.540649 0.686409 0.536809 0.139 Uiso 1 1 calc R U . . .
C98 C 0.5910(7) 0.6632(5) 0.6199(6) 0.122(3) Uani 1 1 d G U . . .
H98 H 0.622429 0.700248 0.631142 0.146 Uiso 1 1 calc R U . . .
C97 C 0.5935(7) 0.6172(7) 0.6594(4) 0.122(3) Uani 1 1 d G U . . .
H97 H 0.626727 0.622778 0.697704 0.146 Uiso 1 1 calc R U . . .
C102 C 0.4420(9) 0.5867(8) 0.4901(6) 0.107(3) Uani 1 1 d D U . . .
C103 C 0.3942(9) 0.5805(8) 0.4488(6) 0.105(3) Uani 1 1 d D U . . .
C104 C 0.3367(6) 0.5580(6) 0.3955(4) 0.104(3) Uani 1 1 d DG U . . .
C108 C 0.3121(7) 0.4946(5) 0.3894(5) 0.103(3) Uani 1 1 d G U . . .
H108 H 0.336730 0.465437 0.417213 0.124 Uiso 1 1 calc R U . . .
C107 C 0.2514(7) 0.4740(4) 0.3426(5) 0.105(3) Uani 1 1 d G U . . .
H107 H 0.234523 0.430667 0.338456 0.127 Uiso 1 1 calc R U . . .
N12 N 0.2153(6) 0.5167(6) 0.3019(4) 0.104(3) Uani 1 1 d G U . . .
C106 C 0.2399(7) 0.5801(5) 0.3080(5) 0.105(3) Uani 1 1 d G U . . .
H106 H 0.215252 0.609323 0.280187 0.126 Uiso 1 1 calc R U . . .
C105 C 0.3006(7) 0.6008(4) 0.3548(5) 0.105(3) Uani 1 1 d G U . . .
H105 H 0.317458 0.644095 0.358944 0.126 Uiso 1 1 calc R U . . .
C114 C 0.0024(16) 0.2452(9) 0.0937(11) 0.214(5) Uani 1 1 d D U . . .
C115 C -0.0258(16) 0.2930(9) 0.0986(11) 0.216(5) Uani 1 1 d D U . . .
C126 C 0.3660(7) 0.3317(4) 0.1310(6) 0.157(3) Uani 1 1 d DG U . . .
C127 C 0.4334(7) 0.3580(6) 0.1332(6) 0.163(4) Uani 1 1 d DG U . . .
H127 H 0.471679 0.331100 0.132803 0.195 Uiso 1 1 calc R U . . .
C128 C 0.4448(6) 0.4238(6) 0.1360(6) 0.165(4) Uani 1 1 d G U . . .
H128 H 0.490848 0.441750 0.137486 0.198 Uiso 1 1 calc R U . . .
C129 C 0.3888(8) 0.4632(4) 0.1366(6) 0.163(4) Uani 1 1 d DG U . . .
H129 H 0.396592 0.508108 0.138496 0.196 Uiso 1 1 calc R U . . .
C130 C 0.3214(7) 0.4369(5) 0.1344(6) 0.157(3) Uani 1 1 d DG U . . .
C131 C 0.3100(6) 0.3711(5) 0.1316(6) 0.155(3) Uani 1 1 d DG U . . .
H131 H 0.263994 0.353165 0.130137 0.186 Uiso 1 1 calc R U . . .
C132 C 0.2636(7) 0.4762(6) 0.1376(7) 0.153(3) Uani 1 1 d DG U . . .
C136 C 0.2468(8) 0.5313(7) 0.1072(6) 0.153(3) Uani 1 1 d G U . . .
H136 H 0.272496 0.542872 0.082250 0.184 Uiso 1 1 calc R U . . .
C135 C 0.1924(9) 0.5695(6) 0.1132(6) 0.153(4) Uani 1 1 d G U . . .
H135 H 0.180911 0.607173 0.092398 0.183 Uiso 1 1 calc R U . . .
C134 C 0.1548(7) 0.5526(6) 0.1497(6) 0.148(3) Uani 1 1 d G U . . .
H134 H 0.117596 0.578707 0.153809 0.178 Uiso 1 1 calc R U . . .
N16 N 0.1716(8) 0.4975(7) 0.1801(5) 0.139(3) Uani 1 1 d G U . . .
C133 C 0.2260(8) 0.4593(5) 0.1741(6) 0.146(3) Uani 1 1 d G U . . .
H133 H 0.237451 0.421641 0.194926 0.175 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.999(11) . ?
Pd1 N3 1.986(8) . ?
Pd1 N5 2.004(7) . ?
Pd1 N7 1.963(8) . ?
Pd2 N2 2.009(11) . ?
Pd2 N4 1.983(10) . ?
Pd2 N9 1.958(10) . ?
Pd2 N11 1.996(9) . ?
Pd3 N6 1.967(18) . ?
Pd3 N10 1.950(10) . ?
Pd3 N13 2.171(13) . ?
Pd3 N15 1.985(10) . ?
Pd4 N8 1.954(9) . ?
Pd4 N14 2.014(13) . ?
Pd4 N12 2.047(9) . ?
Pd4 N16 1.954(10) . ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
C1 H1 0.9500 . ?
C1 C2 1.3900 . ?
C2 H2 0.9500 . ?
C2 C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C4 C6 1.500(10) . ?
C5 H5 0.9500 . ?
N2 C9 1.3900 . ?
N2 C10 1.3900 . ?
C9 H9 0.9500 . ?
C9 C8 1.3900 . ?
C8 C12 1.3900 . ?
C8 C7 1.509(10) . ?
C12 H12 0.9500 . ?
C12 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 C10 1.3900 . ?
C10 H10 0.9500 . ?
N3 C13 1.3900 . ?
N3 C17 1.3900 . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C16 C18 1.472(8) . ?
C17 H17 0.9500 . ?
N4 C25 1.3900 . ?
N4 C26 1.3900 . ?
C25 H25 0.9500 . ?
C25 C24 1.3900 . ?
C24 C28 1.3900 . ?
C24 C22 1.476(9) . ?
C28 H28 0.9500 . ?
C28 C27 1.3900 . ?
C27 H27 0.9500 . ?
C27 C26 1.3900 . ?
C26 H26 0.9500 . ?
N5 C33 1.3900 . ?
N5 C29 1.3900 . ?
C33 H33 0.9500 . ?
C33 C32 1.3900 . ?
C32 H32 0.9500 . ?
C32 C31 1.3900 . ?
C31 C30 1.3900 . ?
C31 C34 1.465(9) . ?
C30 H30 0.9500 . ?
C30 C29 1.3900 . ?
C29 H29 0.9500 . ?
N6 C46 1.37(3) . ?
N6 C47 1.41(2) . ?
N8 C66 1.3900 . ?
N8 C67 1.3900 . ?
C66 H66 0.9500 . ?
C66 C65 1.3900 . ?
C65 H65 0.9500 . ?
C65 C64 1.3900 . ?
C64 C68 1.3900 . ?
C64 C63 1.476(9) . ?
C68 H68 0.9500 . ?
C68 C67 1.3900 . ?
C67 H67 0.9500 . ?
N9 C69 1.3900 . ?
N9 C73 1.3900 . ?
C69 H69 0.9500 . ?
C69 C70 1.3900 . ?
C70 H70 0.9500 . ?
C70 C71 1.3900 . ?
C71 C72 1.3900 . ?
C71 C74 1.487(9) . ?
C72 H72 0.9500 . ?
C72 C73 1.3900 . ?
C73 H73 0.9500 . ?
N10 C87 1.3900 . ?
N10 C86 1.3900 . ?
C87 H87 0.9500 . ?
C87 C88 1.3900 . ?
C88 H88 0.9500 . ?
C88 C84 1.3900 . ?
C84 C85 1.3900 . ?
C84 C83 1.481(9) . ?
C85 H85 0.9500 . ?
C85 C86 1.3900 . ?
C86 H86 0.9500 . ?
N11 C93 1.3900 . ?
N11 C89 1.3900 . ?
C93 H93 0.9500 . ?
C93 C92 1.3900 . ?
C92 H92 0.9500 . ?
C92 C91 1.3900 . ?
C91 C90 1.3900 . ?
C91 C94 1.473(9) . ?
C90 H90 0.9500 . ?
C90 C89 1.3900 . ?
C89 H89 0.9500 . ?
N13 C109 1.3900 . ?
N13 C113 1.3900 . ?
C109 H109 0.9500 . ?
C109 C110 1.3900 . ?
C110 H110 0.9500 . ?
C110 C111 1.3900 . ?
C111 H111 0.9500 . ?
C111 C112 1.3900 . ?
C112 C113 1.3900 . ?
C112 C114 1.529(10) . ?
C113 H113 0.9500 . ?
N14 C117 1.3900 . ?
N14 C118 1.3900 . ?
C117 H117 0.9500 . ?
C117 C116 1.3900 . ?
C116 C120 1.3900 . ?
C116 C115 1.534(10) . ?
C120 H120 0.9500 . ?
C120 C119 1.3900 . ?
C119 H119 0.9500 . ?
C119 C118 1.3900 . ?
C118 H118 0.9500 . ?
N15 C121 1.3900 . ?
N15 C125 1.3900 . ?
C121 H121 0.9500 . ?
C121 C122 1.3900 . ?
C122 H122 0.9500 . ?
C122 C123 1.3900 . ?
C123 H123 0.9500 . ?
C123 C124 1.3900 . ?
C124 C125 1.3900 . ?
C124 C126 1.451(9) . ?
C125 H125 0.9500 . ?
C6 C7 1.147(10) . ?
C18 C23 1.3900 . ?
C18 C19 1.3900 . ?
C23 H23 0.9500 . ?
C23 C22 1.3900 . ?
C22 C21 1.3900 . ?
C21 H21 0.9500 . ?
C21 C20 1.3900 . ?
C20 H20 0.9500 . ?
C20 C19 1.3900 . ?
C19 H19 0.9500 . ?
C34 C35 1.128(9) . ?
C35 C36 1.480(9) . ?
C36 C37 1.3900 . ?
C36 C41 1.3900 . ?
C37 H37 0.9500 . ?
C37 C38 1.3900 . ?
C38 H38 0.9500 . ?
C38 C39 1.3900 . ?
C39 H39 0.9500 . ?
C39 C40 1.3900 . ?
C40 C41 1.3900 . ?
C40 C42 1.486(10) . ?
C41 H41 0.9500 . ?
C42 C43 1.150(9) . ?
C43 C44 1.498(10) . ?
C44 C45 1.38(3) . ?
C44 C48 1.34(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.39(3) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.31(3) . ?
C48 H48 0.9500 . ?
C51 C50 1.3900 . ?
C51 C52 1.3900 . ?
C51 C54 1.483(9) . ?
C50 H50 0.9500 . ?
C50 C49 1.3900 . ?
C49 H49 0.9500 . ?
C49 N7 1.3900 . ?
N7 C53 1.3900 . ?
C53 H53 0.9500 . ?
C53 C52 1.3900 . ?
C52 H52 0.9500 . ?
C54 C55 1.128(9) . ?
C55 C56 1.473(9) . ?
C60 C59 1.3900 . ?
C60 C61 1.3900 . ?
C60 C62 1.479(9) . ?
C59 H59 0.9500 . ?
C59 C58 1.3900 . ?
C58 H58 0.9500 . ?
C58 C57 1.3900 . ?
C57 H57 0.9500 . ?
C57 C56 1.3900 . ?
C56 C61 1.3900 . ?
C61 H61 0.9500 . ?
C62 C63 1.136(9) . ?
C74 C75 1.140(9) . ?
C75 C76 1.486(9) . ?
C80 C81 1.3900 . ?
C80 C79 1.3900 . ?
C80 C82 1.481(9) . ?
C81 H81 0.9500 . ?
C81 C76 1.3900 . ?
C76 C77 1.3900 . ?
C77 H77 0.9500 . ?
C77 C78 1.3900 . ?
C78 H78 0.9500 . ?
C78 C79 1.3900 . ?
C79 H79 0.9500 . ?
C82 C83 1.147(9) . ?
C94 C95 1.129(9) . ?
C95 C96 1.485(9) . ?
C96 C101 1.3900 . ?
C96 C97 1.3900 . ?
C101 H101 0.9500 . ?
C101 C100 1.3900 . ?
C100 C99 1.3900 . ?
C100 C102 1.467(9) . ?
C99 H99 0.9500 . ?
C99 C98 1.3900 . ?
C98 H98 0.9500 . ?
C98 C97 1.3900 . ?
C97 H97 0.9500 . ?
C102 C103 1.124(9) . ?
C103 C104 1.464(9) . ?
C104 C108 1.3900 . ?
C104 C105 1.3900 . ?
C108 H108 0.9500 . ?
C108 C107 1.3900 . ?
C107 H107 0.9500 . ?
C107 N12 1.3900 . ?
N12 C106 1.3900 . ?
C106 H106 0.9500 . ?
C106 C105 1.3900 . ?
C105 H105 0.9500 . ?
C114 C115 1.181(10) . ?
C126 C127 1.3900 . ?
C126 C131 1.3900 . ?
C127 H127 0.9500 . ?
C127 C128 1.3900 . ?
C128 H128 0.9500 . ?
C128 C129 1.3900 . ?
C129 H129 0.9500 . ?
C129 C130 1.3900 . ?
C130 C131 1.3900 . ?
C130 C132 1.436(9) . ?
C131 H131 0.9500 . ?
C132 C136 1.3900 . ?
C132 C133 1.3900 . ?
C136 H136 0.9500 . ?
C136 C135 1.3900 . ?
C135 H135 0.9500 . ?
C135 C134 1.3900 . ?
C134 H134 0.9500 . ?
C134 N16 1.3900 . ?
N16 C133 1.3900 . ?
C133 H133 0.9500 . ?

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 N5 94.3(5) . . ?
N3 Pd1 N1 85.6(5) . . ?
N3 Pd1 N5 176.7(6) . . ?
N7 Pd1 N1 177.1(5) . . ?
N7 Pd1 N3 91.8(4) . . ?
N7 Pd1 N5 88.4(4) . . ?
N4 Pd2 N2 86.1(5) . . ?
N4 Pd2 N11 93.9(5) . . ?
N9 Pd2 N2 94.3(5) . . ?
N9 Pd2 N4 176.0(7) . . ?
N9 Pd2 N11 86.2(5) . . ?
N11 Pd2 N2 174.4(8) . . ?
N6 Pd3 N13 88.5(7) . . ?
N6 Pd3 N15 178.4(7) . . ?
N10 Pd3 N6 88.5(7) . . ?
N10 Pd3 N13 173.9(7) . . ?
N10 Pd3 N15 91.6(6) . . ?
N15 Pd3 N13 91.6(6) . . ?
N8 Pd4 N14 90.4(7) . . ?
N8 Pd4 N12 90.5(5) . . ?
N14 Pd4 N12 176.1(7) . . ?
N16 Pd4 N8 178.5(6) . . ?
N16 Pd4 N14 88.2(7) . . ?
N16 Pd4 N12 90.9(5) . . ?
C1 N1 Pd1 121.9(11) . . ?
C1 N1 C5 120.0 . . ?
C5 N1 Pd1 117.0(11) . . ?
N1 C1 H1 120.0 . . ?
C2 C1 N1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C6 125.2(17) . . ?
C5 C4 C3 120.0 . . ?
C5 C4 C6 114.3(17) . . ?
N1 C5 H5 120.0 . . ?
C4 C5 N1 120.0 . . ?
C4 C5 H5 120.0 . . ?
C9 N2 Pd2 119.7(11) . . ?
C9 N2 C10 120.0 . . ?
C10 N2 Pd2 120.2(11) . . ?
N2 C9 H9 120.0 . . ?
N2 C9 C8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C8 C7 105.7(16) . . ?
C12 C8 C9 120.0 . . ?
C12 C8 C7 134.3(16) . . ?
C8 C12 H12 120.0 . . ?
C8 C12 C11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
N2 C10 H10 120.0 . . ?
C11 C10 N2 120.0 . . ?
C11 C10 H10 120.0 . . ?
C13 N3 Pd1 120.0(7) . . ?
C13 N3 C17 120.0 . . ?
C17 N3 Pd1 119.9(7) . . ?
N3 C13 H13 120.0 . . ?
N3 C13 C14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 C18 119.8(11) . . ?
C17 C16 C18 120.2(11) . . ?
N3 C17 H17 120.0 . . ?
C16 C17 N3 120.0 . . ?
C16 C17 H17 120.0 . . ?
C25 N4 Pd2 122.7(10) . . ?
C25 N4 C26 120.0 . . ?
C26 N4 Pd2 117.2(10) . . ?
N4 C25 H25 120.0 . . ?
N4 C25 C24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C24 C22 117.5(14) . . ?
C28 C24 C25 120.0 . . ?
C28 C24 C22 122.5(14) . . ?
C24 C28 H28 120.0 . . ?
C24 C28 C27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
N4 C26 H26 120.0 . . ?
C27 C26 N4 120.0 . . ?
C27 C26 H26 120.0 . . ?
C33 N5 Pd1 118.5(7) . . ?
C33 N5 C29 120.0 . . ?
C29 N5 Pd1 121.2(8) . . ?
N5 C33 H33 120.0 . . ?
N5 C33 C32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C31 C34 122.4(13) . . ?
C30 C31 C32 120.0 . . ?
C30 C31 C34 117.6(13) . . ?
C31 C30 H30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C29 C30 H30 120.0 . . ?
N5 C29 H29 120.0 . . ?
C30 C29 N5 120.0 . . ?
C30 C29 H29 120.0 . . ?
C46 N6 Pd3 121.9(15) . . ?
C46 N6 C47 115.4(19) . . ?
C47 N6 Pd3 121.9(17) . . ?
C66 N8 Pd4 117.9(8) . . ?
C66 N8 C67 120.0 . . ?
C67 N8 Pd4 122.1(8) . . ?
N8 C66 H66 120.0 . . ?
C65 C66 N8 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C65 H65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C64 C68 120.0 . . ?
C65 C64 C63 117.8(12) . . ?
C68 C64 C63 122.0(12) . . ?
C64 C68 H68 120.0 . . ?
C67 C68 C64 120.0 . . ?
C67 C68 H68 120.0 . . ?
N8 C67 H67 120.0 . . ?
C68 C67 N8 120.0 . . ?
C68 C67 H67 120.0 . . ?
C69 N9 Pd2 116.4(10) . . ?
C69 N9 C73 120.0 . . ?
C73 N9 Pd2 123.2(10) . . ?
N9 C69 H69 120.0 . . ?
N9 C69 C70 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C70 H70 120.0 . . ?
C69 C70 C71 120.0 . . ?
C71 C70 H70 120.0 . . ?
C70 C71 C74 124.7(16) . . ?
C72 C71 C70 120.0 . . ?
C72 C71 C74 115.0(16) . . ?
C71 C72 H72 120.0 . . ?
C71 C72 C73 120.0 . . ?
C73 C72 H72 120.0 . . ?
N9 C73 H73 120.0 . . ?
C72 C73 N9 120.0 . . ?
C72 C73 H73 120.0 . . ?
C87 N10 Pd3 120.8(8) . . ?
C87 N10 C86 120.0 . . ?
C86 N10 Pd3 118.1(8) . . ?
N10 C87 H87 120.0 . . ?
N10 C87 C88 120.0 . . ?
C88 C87 H87 120.0 . . ?
C87 C88 H88 120.0 . . ?
C87 C88 C84 120.0 . . ?
C84 C88 H88 120.0 . . ?
C88 C84 C83 116.7(14) . . ?
C85 C84 C88 120.0 . . ?
C85 C84 C83 123.3(13) . . ?
C84 C85 H85 120.0 . . ?
C84 C85 C86 120.0 . . ?
C86 C85 H85 120.0 . . ?
N10 C86 H86 120.0 . . ?
C85 C86 N10 120.0 . . ?
C85 C86 H86 120.0 . . ?
C93 N11 Pd2 120.5(10) . . ?
C93 N11 C89 120.0 . . ?
C89 N11 Pd2 119.5(10) . . ?
N11 C93 H93 120.0 . . ?
C92 C93 N11 120.0 . . ?
C92 C93 H93 120.0 . . ?
C93 C92 H92 120.0 . . ?
C93 C92 C91 120.0 . . ?
C91 C92 H92 120.0 . . ?
C92 C91 C94 123.1(15) . . ?
C90 C91 C92 120.0 . . ?
C90 C91 C94 116.9(15) . . ?
C91 C90 H90 120.0 . . ?
C91 C90 C89 120.0 . . ?
C89 C90 H90 120.0 . . ?
N11 C89 H89 120.0 . . ?
C90 C89 N11 120.0 . . ?
C90 C89 H89 120.0 . . ?
C109 N13 Pd3 118.8(13) . . ?
C109 N13 C113 120.0 . . ?
C113 N13 Pd3 121.1(13) . . ?
N13 C109 H109 120.0 . . ?
N13 C109 C110 120.0 . . ?
C110 C109 H109 120.0 . . ?
C109 C110 H110 120.0 . . ?
C111 C110 C109 120.0 . . ?
C111 C110 H110 120.0 . . ?
C110 C111 H111 120.0 . . ?
C110 C111 C112 120.0 . . ?
C112 C111 H111 120.0 . . ?
C111 C112 C114 132.9(18) . . ?
C113 C112 C111 120.0 . . ?
C113 C112 C114 104.6(19) . . ?
N13 C113 H113 120.0 . . ?
C112 C113 N13 120.0 . . ?
C112 C113 H113 120.0 . . ?
C117 N14 Pd4 122.3(12) . . ?
C117 N14 C118 120.0 . . ?
C118 N14 Pd4 117.3(13) . . ?
N14 C117 H117 120.0 . . ?
N14 C117 C116 120.0 . . ?
C116 C117 H117 120.0 . . ?
C117 C116 C120 120.0 . . ?
C117 C116 C115 106.1(19) . . ?
C120 C116 C115 132.5(18) . . ?
C116 C120 H120 120.0 . . ?
C119 C120 C116 120.0 . . ?
C119 C120 H120 120.0 . . ?
C120 C119 H119 120.0 . . ?
C118 C119 C120 120.0 . . ?
C118 C119 H119 120.0 . . ?
N14 C118 H118 120.0 . . ?
C119 C118 N14 120.0 . . ?
C119 C118 H118 120.0 . . ?
C121 N15 Pd3 121.1(9) . . ?
C121 N15 C125 120.0 . . ?
C125 N15 Pd3 118.3(9) . . ?
N15 C121 H121 120.0 . . ?
C122 C121 N15 120.0 . . ?
C122 C121 H121 120.0 . . ?
C121 C122 H122 120.0 . . ?
C121 C122 C123 120.0 . . ?
C123 C122 H122 120.0 . . ?
C122 C123 H123 120.0 . . ?
C124 C123 C122 120.0 . . ?
C124 C123 H123 120.0 . . ?
C123 C124 C125 120.0 . . ?
C123 C124 C126 117.2(11) . . ?
C125 C124 C126 122.6(11) . . ?
N15 C125 H125 120.0 . . ?
C124 C125 N15 120.0 . . ?
C124 C125 H125 120.0 . . ?
C7 C6 C4 169(3) . . ?
C6 C7 C8 173(3) . . ?
C23 C18 C16 124.0(13) . . ?
C23 C18 C19 120.0 . . ?
C19 C18 C16 115.9(13) . . ?
C18 C23 H23 120.0 . . ?
C22 C23 C18 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C22 C24 116.9(13) . . ?
C23 C22 C21 120.0 . . ?
C21 C22 C24 122.9(13) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C35 C34 C31 165(2) . . ?
C34 C35 C36 171(2) . . ?
C37 C36 C35 121.9(14) . . ?
C37 C36 C41 120.0 . . ?
C41 C36 C35 117.5(13) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 C41 120.0 . . ?
C39 C40 C42 121.7(12) . . ?
C41 C40 C42 117.9(13) . . ?
C36 C41 H41 120.0 . . ?
C40 C41 C36 120.0 . . ?
C40 C41 H41 120.0 . . ?
C43 C42 C40 169(3) . . ?
C42 C43 C44 175(2) . . ?
C45 C44 C43 113(2) . . ?
C48 C44 C43 125(2) . . ?
C48 C44 C45 121.8(19) . . ?
C44 C45 H45 121.6 . . ?
C44 C45 C46 117(2) . . ?
C46 C45 H45 121.6 . . ?
N6 C46 C45 123(2) . . ?
N6 C46 H46 118.7 . . ?
C45 C46 H46 118.7 . . ?
N6 C47 H47 118.7 . . ?
C48 C47 N6 123(2) . . ?
C48 C47 H47 118.7 . . ?
C44 C48 H48 119.9 . . ?
C47 C48 C44 120(2) . . ?
C47 C48 H48 119.9 . . ?
C50 C51 C52 120.0 . . ?
C50 C51 C54 121.6(14) . . ?
C52 C51 C54 118.2(14) . . ?
C51 C50 H50 120.0 . . ?
C51 C50 C49 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C49 H49 120.0 . . ?
N7 C49 C50 120.0 . . ?
N7 C49 H49 120.0 . . ?
C49 N7 Pd1 119.6(8) . . ?
C53 N7 Pd1 120.3(8) . . ?
C53 N7 C49 120.0 . . ?
N7 C53 H53 120.0 . . ?
N7 C53 C52 120.0 . . ?
C52 C53 H53 120.0 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52 120.0 . . ?
C55 C54 C51 173(3) . . ?
C54 C55 C56 178(3) . . ?
C59 C60 C61 120.0 . . ?
C59 C60 C62 123.3(14) . . ?
C61 C60 C62 116.7(13) . . ?
C60 C59 H59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C59 C58 H58 120.0 . . ?
C59 C58 C57 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C57 H57 120.0 . . ?
C56 C57 C58 120.0 . . ?
C56 C57 H57 120.0 . . ?
C57 C56 C55 119.3(13) . . ?
C57 C56 C61 120.0 . . ?
C61 C56 C55 120.3(14) . . ?
C60 C61 H61 120.0 . . ?
C56 C61 C60 120.0 . . ?
C56 C61 H61 120.0 . . ?
C63 C62 C60 172(3) . . ?
C62 C63 C64 170(3) . . ?
C75 C74 C71 175(3) . . ?
C74 C75 C76 169(3) . . ?
C81 C80 C79 120.0 . . ?
C81 C80 C82 116.6(14) . . ?
C79 C80 C82 123.0(14) . . ?
C80 C81 H81 120.0 . . ?
C76 C81 C80 120.0 . . ?
C76 C81 H81 120.0 . . ?
C81 C76 C75 111.1(14) . . ?
C81 C76 C77 120.0 . . ?
C77 C76 C75 128.2(14) . . ?
C76 C77 H77 120.0 . . ?
C78 C77 C76 120.0 . . ?
C78 C77 H77 120.0 . . ?
C77 C78 H78 120.0 . . ?
C77 C78 C79 120.0 . . ?
C79 C78 H78 120.0 . . ?
C80 C79 H79 120.0 . . ?
C78 C79 C80 120.0 . . ?
C78 C79 H79 120.0 . . ?
C83 C82 C80 175(3) . . ?
C82 C83 C84 160(3) . . ?
C95 C94 C91 169(3) . . ?
C94 C95 C96 172(3) . . ?
C101 C96 C95 116.4(13) . . ?
C101 C96 C97 120.0 . . ?
C97 C96 C95 123.5(13) . . ?
C96 C101 H101 120.0 . . ?
C100 C101 C96 120.0 . . ?
C100 C101 H101 120.0 . . ?
C101 C100 C99 120.0 . . ?
C101 C100 C102 114.5(12) . . ?
C99 C100 C102 125.5(12) . . ?
C100 C99 H99 120.0 . . ?
C98 C99 C100 120.0 . . ?
C98 C99 H99 120.0 . . ?
C99 C98 H98 120.0 . . ?
C99 C98 C97 120.0 . . ?
C97 C98 H98 120.0 . . ?
C96 C97 H97 120.0 . . ?
C98 C97 C96 120.0 . . ?
C98 C97 H97 120.0 . . ?
C103 C102 C100 171(2) . . ?
C102 C103 C104 167(2) . . ?
C108 C104 C103 118.9(11) . . ?
C108 C104 C105 120.0 . . ?
C105 C104 C103 120.6(11) . . ?
C104 C108 H108 120.0 . . ?
C107 C108 C104 120.0 . . ?
C107 C108 H108 120.0 . . ?
C108 C107 H107 120.0 . . ?
N12 C107 C108 120.0 . . ?
N12 C107 H107 120.0 . . ?
C107 N12 Pd4 118.7(7) . . ?
C107 N12 C106 120.0 . . ?
C106 N12 Pd4 121.2(7) . . ?
N12 C106 H106 120.0 . . ?
C105 C106 N12 120.0 . . ?
C105 C106 H106 120.0 . . ?
C104 C105 H105 120.0 . . ?
C106 C105 C104 120.0 . . ?
C106 C105 H105 120.0 . . ?
C115 C114 C112 171(3) . . ?
C114 C115 C116 164(3) . . ?
C127 C126 C124 121.3(7) . . ?
C127 C126 C131 120.0 . . ?
C131 C126 C124 118.2(7) . . ?
C126 C127 H127 120.0 . . ?
C128 C127 C126 120.0 . . ?
C128 C127 H127 120.0 . . ?
C127 C128 H128 120.0 . . ?
C127 C128 C129 120.0 . . ?
C129 C128 H128 120.0 . . ?
C128 C129 H129 120.0 . . ?
C130 C129 C128 120.0 . . ?
C130 C129 H129 120.0 . . ?
C129 C130 C131 120.0 . . ?
C129 C130 C132 121.4(7) . . ?
C131 C130 C132 118.6(7) . . ?
C126 C131 H131 120.0 . . ?
C130 C131 C126 120.0 . . ?
C130 C131 H131 120.0 . . ?
C136 C132 C130 121.7(11) . . ?
C136 C132 C133 120.0 . . ?
C133 C132 C130 118.3(11) . . ?
C132 C136 H136 120.0 . . ?
C132 C136 C135 120.0 . . ?
C135 C136 H136 120.0 . . ?
C136 C135 H135 120.0 . . ?
C136 C135 C134 120.0 . . ?
C134 C135 H135 120.0 . . ?
C135 C134 H134 120.0 . . ?
N16 C134 C135 120.0 . . ?
N16 C134 H134 120.0 . . ?
C134 N16 Pd4 115.1(9) . . ?
C134 N16 C133 120.0 . . ?
C133 N16 Pd4 124.5(9) . . ?
C132 C133 H133 120.0 . . ?
N16 C133 C132 120.0 . . ?
N16 C133 H133 120.0 . . ?

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 -167.7(9) . . . . ?
Pd1 N1 C5 C4 168.2(8) . . . . ?
Pd1 N3 C13 C14 -177.3(8) . . . . ?
Pd1 N3 C17 C16 177.3(8) . . . . ?
Pd1 N5 C33 C32 -174.2(8) . . . . ?
Pd1 N5 C29 C30 174.0(9) . . . . ?
Pd1 N7 C53 C52 176.0(7) . . . . ?
Pd2 N2 C9 C8 -175.4(9) . . . . ?
Pd2 N2 C10 C11 175.4(9) . . . . ?
Pd2 N4 C25 C24 -176.9(8) . . . . ?
Pd2 N4 C26 C27 177.1(8) . . . . ?
Pd2 N9 C69 C70 -172.4(9) . . . . ?
Pd2 N9 C73 C72 171.9(9) . . . . ?
Pd2 N11 C93 C92 -178.4(9) . . . . ?
Pd2 N11 C89 C90 178.4(8) . . . . ?
Pd3 N6 C46 C45 -171.2(17) . . . . ?
Pd3 N6 C47 C48 178.2(18) . . . . ?
Pd3 N10 C87 C88 167.8(9) . . . . ?
Pd3 N10 C86 C85 -168.2(9) . . . . ?
Pd3 N13 C109 C110 177.3(9) . . . . ?
Pd3 N13 C113 C112 -177.2(9) . . . . ?
Pd3 N15 C121 C122 -171.5(10) . . . . ?
Pd3 N15 C125 C124 171.7(10) . . . . ?
Pd4 N8 C66 C65 179.6(9) . . . . ?
Pd4 N8 C67 C68 -179.6(9) . . . . ?
Pd4 N14 C117 C116 171.9(13) . . . . ?
Pd4 N14 C118 C119 -172.3(12) . . . . ?
Pd4 N12 C106 C105 176.3(8) . . . . ?
Pd4 N16 C133 C132 -172.3(10) . . . . ?
N1 C1 C2 C3 0.0 . . . . ?
C1 N1 C5 C4 0.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 C6 171.2(17) . . . . ?
C3 C4 C5 N1 0.0 . . . . ?
C3 C4 C6 C7 169(13) . . . . ?
C5 N1 C1 C2 0.0 . . . . ?
C5 C4 C6 C7 -19(15) . . . . ?
N2 C9 C8 C12 0.0 . . . . ?
N2 C9 C8 C7 -179.3(15) . . . . ?
C9 N2 C10 C11 0.0 . . . . ?
C9 C8 C12 C11 0.0 . . . . ?
C8 C12 C11 C10 0.0 . . . . ?
C12 C11 C10 N2 0.0 . . . . ?
C10 N2 C9 C8 0.0 . . . . ?
N3 C13 C14 C15 0.0 . . . . ?
C13 N3 C17 C16 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C14 C15 C16 C18 -179.9(13) . . . . ?
C15 C16 C17 N3 0.0 . . . . ?
C15 C16 C18 C23 136.7(9) . . . . ?
C15 C16 C18 C19 -46.9(11) . . . . ?
C16 C18 C23 C22 176.3(12) . . . . ?
C16 C18 C19 C20 -176.6(11) . . . . ?
C17 N3 C13 C14 0.0 . . . . ?
C17 C16 C18 C23 -43.2(13) . . . . ?
C17 C16 C18 C19 133.2(8) . . . . ?
N4 C25 C24 C28 0.0 . . . . ?
N4 C25 C24 C22 178.8(13) . . . . ?
C25 N4 C26 C27 0.0 . . . . ?
C25 C24 C28 C27 0.0 . . . . ?
C25 C24 C22 C23 42.9(12) . . . . ?
C25 C24 C22 C21 -143.1(8) . . . . ?
C24 C28 C27 C26 0.0 . . . . ?
C24 C22 C21 C20 -173.8(13) . . . . ?
C28 C24 C22 C23 -138.4(8) . . . . ?
C28 C24 C22 C21 35.7(14) . . . . ?
C28 C27 C26 N4 0.0 . . . . ?
C26 N4 C25 C24 0.0 . . . . ?
N5 C33 C32 C31 0.0 . . . . ?
C33 N5 C29 C30 0.0 . . . . ?
C33 C32 C31 C30 0.0 . . . . ?
C33 C32 C31 C34 179.6(15) . . . . ?
C32 C31 C30 C29 0.0 . . . . ?
C32 C31 C34 C35 -53(11) . . . . ?
C31 C30 C29 N5 0.0 . . . . ?
C30 C31 C34 C35 126(11) . . . . ?
C29 N5 C33 C32 0.0 . . . . ?
N6 C47 C48 C44 -9(4) . . . . ?
N8 C66 C65 C64 0.0 . . . . ?
C66 N8 C67 C68 0.0 . . . . ?
C66 C65 C64 C68 0.0 . . . . ?
C66 C65 C64 C63 175.3(15) . . . . ?
C65 C64 C68 C67 0.0 . . . . ?
C64 C68 C67 N8 0.0 . . . . ?
C67 N8 C66 C65 0.0 . . . . ?
N9 C69 C70 C71 0.0 . . . . ?
C69 N9 C73 C72 0.0 . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
C69 C70 C71 C74 173.2(16) . . . . ?
C70 C71 C72 C73 0.0 . . . . ?
C71 C72 C73 N9 0.0 . . . . ?
C73 N9 C69 C70 0.0 . . . . ?
N10 C87 C88 C84 0.0 . . . . ?
C87 N10 C86 C85 0.0 . . . . ?
C87 C88 C84 C85 0.0 . . . . ?
C87 C88 C84 C83 -179.2(15) . . . . ?
C88 C84 C85 C86 0.0 . . . . ?
C88 C84 C83 C82 82(7) . . . . ?
C84 C85 C86 N10 0.0 . . . . ?
C85 C84 C83 C82 -97(7) . . . . ?
C86 N10 C87 C88 0.0 . . . . ?
N11 C93 C92 C91 0.0 . . . . ?
C93 N11 C89 C90 0.0 . . . . ?
C93 C92 C91 C90 0.0 . . . . ?
C93 C92 C91 C94 -178.7(15) . . . . ?
C92 C91 C90 C89 0.0 . . . . ?
C92 C91 C94 C95 -25(13) . . . . ?
C91 C90 C89 N11 0.0 . . . . ?
C90 C91 C94 C95 156(12) . . . . ?
C89 N11 C93 C92 0.0 . . . . ?
N13 C109 C110 C111 0.0 . . . . ?
C109 N13 C113 C112 0.0 . . . . ?
C109 C110 C111 C112 0.0 . . . . ?
C110 C111 C112 C113 0.0 . . . . ?
C110 C111 C112 C114 159(2) . . . . ?
C111 C112 C113 N13 0.0 . . . . ?
C113 N13 C109 C110 0.0 . . . . ?
N14 C117 C116 C120 0.0 . . . . ?
N14 C117 C116 C115 168.2(19) . . . . ?
C117 N14 C118 C119 0.0 . . . . ?
C117 C116 C120 C119 0.0 . . . . ?
C117 C116 C115 C114 -5(12) . . . . ?
C116 C120 C119 C118 0.0 . . . . ?
C120 C116 C115 C114 161(10) . . . . ?
C120 C119 C118 N14 0.0 . . . . ?
C118 N14 C117 C116 0.0 . . . . ?
N15 C121 C122 C123 0.0 . . . . ?
C121 N15 C125 C124 0.0 . . . . ?
C121 C122 C123 C124 0.0 . . . . ?
C122 C123 C124 C125 0.0 . . . . ?
C122 C123 C124 C126 175.5(13) . . . . ?
C123 C124 C125 N15 0.0 . . . . ?
C123 C124 C126 C127 -31.4(14) . . . . ?
C123 C124 C126 C131 140.1(8) . . . . ?
C124 C126 C127 C128 171.3(14) . . . . ?
C124 C126 C131 C130 -171.6(14) . . . . ?
C125 N15 C121 C122 0.0 . . . . ?
C125 C124 C126 C127 144.0(9) . . . . ?
C125 C124 C126 C131 -44.5(14) . . . . ?
C6 C4 C5 N1 -172.1(15) . . . . ?
C7 C8 C12 C11 179(2) . . . . ?
C18 C16 C17 N3 179.9(13) . . . . ?
C18 C23 C22 C24 174.2(13) . . . . ?
C18 C23 C22 C21 0.0 . . . . ?
C23 C18 C19 C20 0.0 . . . . ?
C23 C22 C21 C20 0.0 . . . . ?
C22 C24 C28 C27 -178.8(13) . . . . ?
C22 C21 C20 C19 0.0 . . . . ?
C21 C20 C19 C18 0.0 . . . . ?
C19 C18 C23 C22 0.0 . . . . ?
C34 C31 C30 C29 -179.6(14) . . . . ?
C35 C36 C37 C38 170.8(17) . . . . ?
C35 C36 C41 C40 -171.2(17) . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C37 C36 C41 C40 0.0 . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C38 C39 C40 C42 173.3(18) . . . . ?
C39 C40 C41 C36 0.0 . . . . ?
C39 C40 C42 C43 98(12) . . . . ?
C41 C36 C37 C38 0.0 . . . . ?
C41 C40 C42 C43 -88(12) . . . . ?
C42 C40 C41 C36 -173.6(17) . . . . ?
C43 C44 C45 C46 177(2) . . . . ?
C43 C44 C48 C47 -169(2) . . . . ?
C44 C45 C46 N6 -4(4) . . . . ?
C45 C44 C48 C47 2(4) . . . . ?
C46 N6 C47 C48 9(3) . . . . ?
C47 N6 C46 C45 -2(3) . . . . ?
C48 C44 C45 C46 4(4) . . . . ?
C51 C50 C49 N7 0.0 . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C50 C49 N7 Pd1 -176.0(7) . . . . ?
C50 C49 N7 C53 0.0 . . . . ?
C49 N7 C53 C52 0.0 . . . . ?
N7 C53 C52 C51 0.0 . . . . ?
C52 C51 C50 C49 0.0 . . . . ?
C54 C51 C50 C49 174.9(12) . . . . ?
C54 C51 C52 C53 -175.1(12) . . . . ?
C55 C56 C61 C60 -172.5(16) . . . . ?
C60 C59 C58 C57 0.0 . . . . ?
C59 C60 C61 C56 0.0 . . . . ?
C59 C58 C57 C56 0.0 . . . . ?
C58 C57 C56 C55 172.5(16) . . . . ?
C58 C57 C56 C61 0.0 . . . . ?
C57 C56 C61 C60 0.0 . . . . ?
C61 C60 C59 C58 0.0 . . . . ?
C62 C60 C59 C58 177.5(18) . . . . ?
C62 C60 C61 C56 -177.7(17) . . . . ?
C63 C64 C68 C67 -175.1(16) . . . . ?
C74 C71 C72 C73 -173.8(15) . . . . ?
C74 C75 C76 C81 -164(15) . . . . ?
C74 C75 C76 C77 25(16) . . . . ?
C75 C76 C77 C78 169.6(19) . . . . ?
C80 C81 C76 C75 -171.2(16) . . . . ?
C80 C81 C76 C77 0.0 . . . . ?
C81 C80 C79 C78 0.0 . . . . ?
C81 C76 C77 C78 0.0 . . . . ?
C76 C77 C78 C79 0.0 . . . . ?
C77 C78 C79 C80 0.0 . . . . ?
C79 C80 C81 C76 0.0 . . . . ?
C82 C80 C81 C76 -173.0(18) . . . . ?
C82 C80 C79 C78 172.6(19) . . . . ?
C83 C84 C85 C86 179.1(16) . . . . ?
C94 C91 C90 C89 178.8(14) . . . . ?
C95 C96 C101 C100 -176.4(14) . . . . ?
C95 C96 C97 C98 176.2(15) . . . . ?
C96 C101 C100 C99 0.0 . . . . ?
C96 C101 C100 C102 -179.1(14) . . . . ?
C101 C96 C97 C98 0.0 . . . . ?
C101 C100 C99 C98 0.0 . . . . ?
C100 C99 C98 C97 0.0 . . . . ?
C99 C98 C97 C96 0.0 . . . . ?
C97 C96 C101 C100 0.0 . . . . ?
C102 C100 C99 C98 179.0(15) . . . . ?
C102 C103 C104 C108 28(11) . . . . ?
C102 C103 C104 C105 -160(10) . . . . ?
C103 C104 C108 C107 171.7(13) . . . . ?
C103 C104 C105 C106 -171.6(13) . . . . ?
C104 C108 C107 N12 0.0 . . . . ?
C108 C104 C105 C106 0.0 . . . . ?
C108 C107 N12 Pd4 -176.4(8) . . . . ?
C108 C107 N12 C106 0.0 . . . . ?
C107 N12 C106 C105 0.0 . . . . ?
N12 C106 C105 C104 0.0 . . . . ?
C105 C104 C108 C107 0.0 . . . . ?
C114 C112 C113 N13 -164.4(16) . . . . ?
C115 C116 C120 C119 -165(3) . . . . ?
C126 C124 C125 N15 -175.3(13) . . . . ?
C126 C127 C128 C129 0.0 . . . . ?
C127 C126 C131 C130 0.0 . . . . ?
C127 C128 C129 C130 0.0 . . . . ?
C128 C129 C130 C131 0.0 . . . . ?
C128 C129 C130 C132 177.1(14) . . . . ?
C129 C130 C131 C126 0.0 . . . . ?
C129 C130 C132 C136 43.5(15) . . . . ?
C129 C130 C132 C133 -133.9(9) . . . . ?
C130 C132 C136 C135 -177.4(14) . . . . ?
C130 C132 C133 N16 177.5(13) . . . . ?
C131 C126 C127 C128 0.0 . . . . ?
C131 C130 C132 C136 -139.4(9) . . . . ?
C131 C130 C132 C133 43.2(14) . . . . ?
C132 C130 C131 C126 -177.2(14) . . . . ?
C132 C136 C135 C134 0.0 . . . . ?
C136 C132 C133 N16 0.0 . . . . ?
C136 C135 C134 N16 0.0 . . . . ?
C135 C134 N16 Pd4 173.0(9) . . . . ?
C135 C134 N16 C133 0.0 . . . . ?
C134 N16 C133 C132 0.0 . . . . ?
C133 C132 C136 C135 0.0 . . . . ?

_smtbx_masks_special_details     ?
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 -0.413 -0.403 -0.181 4931.1 1367.0 '16 BF4'

_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 12.104
_oxdiff_exptl_absorpt_empirical_full_min 0.193
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rj_101c
_database_code_depnum_ccdc_archive 'CCDC 2237144'
loop_
_audit_author_name
_audit_author_address
'Farzaneh Fadaei Tirani'
;EPFL
Switzerland
;
_audit_update_record             
;
2023-01-19 deposited with the CCDC.	2023-04-14 downloaded from the CCDC.
;
_audit_creation_date             2023-01-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C64 H40 B4 F16 N8 Pd2'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.3697(2)
_cell_length_b                   65.3984(8)
_cell_length_c                   11.7619(2)
_cell_angle_alpha                90
_cell_angle_beta                 118.507(3)
_cell_angle_gamma                90
_cell_volume                     7685.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27685
_cell_measurement_temperature    139.99(10)
_cell_measurement_theta_max      74.2020
_cell_measurement_theta_min      2.6810
_shelx_estimated_absorpt_T_max   0.745
_shelx_estimated_absorpt_T_min   0.454
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2944
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

_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
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

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_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_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_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_coef       .
_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_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0620
_refine_ls_restrained_S_all      1.127
_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
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_smtbx_masks_special_details     ?
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 ?

_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_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.755(9)
2 0.245(9)

