#------------------------------------------------------------------------------
#$Date: 2023-04-25 01:57:52 +0300 (Tue, 25 Apr 2023) $
#$Revision: 282813 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/28/7712856.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7712856
loop_
_publ_author_name
'Li, Ru-Jin'
'de Montmollin, Jean'
'Fadaei-Tirani, Farzaneh'
'Scopelliti, Rosario'
'Severin, Kay'
_publ_section_title
;
 Construction of Pd-based coordination cages with three geometrically
 distinct ligands.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt00248a
_journal_year                    2023
_chemical_formula_moiety         'C136 H88 N16 Pd4'
_chemical_formula_sum            'C136 H88 N16 Pd4'
_chemical_formula_weight         2371.82
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2023-01-17
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-01-17 deposited with the CCDC.	2023-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                91.918(2)
_cell_angle_beta                 109.850(3)
_cell_angle_gamma                91.610(2)
_cell_formula_units_Z            2
_cell_length_a                   19.4282(7)
_cell_length_b                   21.0392(5)
_cell_length_c                   24.7683(6)
_cell_measurement_reflns_used    30138
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      68.6190
_cell_measurement_theta_min      2.4120
_cell_volume                     9508.9(5)
_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)'
_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_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_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_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_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.828
_exptl_crystal_description       prism
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.123
_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_restrained_S_all      1.574
_refine_ls_R_factor_all          0.1428
_refine_ls_R_factor_gt           0.1177
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7922
_reflns_number_total             11503
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00248a2.cif
_cod_data_source_block           rj-100
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        9508.8(5)
_cod_database_code               7712856
_shelx_shelxl_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_oxdiff_formula         'C136 H88 N16 Pd4 B8 F32'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.757
_shelx_estimated_absorpt_t_min   0.622
_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)
;
_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
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.13244(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 . . .
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'
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
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_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_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 . . . . ?
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
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'
