#------------------------------------------------------------------------------
#$Date: 2022-10-07 01:13:43 +0300 (Fri, 07 Oct 2022) $
#$Revision: 278386 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/77/1567731.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_1567731
loop_
_publ_author_name
'Li, Ru-Jin'
'Tarzia, Andrew'
'Posligua, Victor'
'Jelfs, Kim E.'
'Sanchez, Nicolas'
'Marcus, Adam'
'Baksi, Ananya'
'Clever, Guido H.'
'Fadaei-Tirani, Farzaneh'
'Severin, Kay'
_publ_section_title
;
 Orientational self-sorting in cuboctahedral Pd cages
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC03856K
_journal_year                    2022
_chemical_formula_moiety
'C384 H288 N48 Pd12, 24(Cl), 200[C2H6SO], 15[C4H8O], 15[C4H10O]'
_chemical_formula_sum            'C904 H1758 Cl24 N48 O230 Pd12 S200'
_chemical_formula_weight         25521.08
_space_group_crystal_system      orthorhombic
_space_group_IT_number           67
_space_group_name_Hall           '-C 2a 2'
_space_group_name_H-M_alt        'C m m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2022-09-01
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-09-26 deposited with the CCDC.	2022-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   54.9549(13)
_cell_length_b                   61.3516(13)
_cell_length_c                   56.7355(12)
_cell_measurement_reflns_used    25883
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      44.6830
_cell_measurement_theta_min      2.1360
_cell_volume                     191288(7)
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  11.00   0.50   20.00    --   31.40 -19.00 -90.00   54
  2  ω     29.00  61.00   0.50   20.00    --   33.16-125.00  90.00   64
  3  ω     18.00  43.00   0.50   20.00    --   33.16-125.00 -60.00   50
  4  ω      6.00  47.00   0.50   20.00    --   33.16 -99.00 150.00   82
  5  ω    -14.00  13.00   0.50   20.00    --   33.16 -19.00   0.00   54
  6  ω    -24.00   9.00   0.50   20.00    --  -35.09  19.00 150.00   66
  7  ω    -66.00 -41.00   0.50   20.00    --  -35.09 125.00-120.00   50
  8  ω    -24.00  13.00   0.50   20.00    --  -35.09  19.00-150.00   74
  9  ω    -69.00  -9.00   0.50   20.00    --  -35.09   0.00 120.00  120
 10  ω    -18.00  10.00   0.50   20.00    --  -35.09  19.00 -60.00   56
 11  ω    -66.00 -35.00   0.50   20.00    --  -35.09 125.00-180.00   62
 12  ω    -22.00   3.00   0.50   20.00    --  -35.09  19.00-180.00   50
 13  ω    -18.00  12.00   0.50   20.00    --  -35.09  19.00 -30.00   60
 14  ω    -17.00   8.00   0.50   20.00    --  -35.09  19.00  60.00   50
 15  ω    -24.00   7.00   0.50   20.00    --  -35.09  19.00  90.00   62
;
_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      0.0131409000
_diffrn_orient_matrix_UB_12      -0.0210889000
_diffrn_orient_matrix_UB_13      -0.0210572000
_diffrn_orient_matrix_UB_21      -0.0347681000
_diffrn_orient_matrix_UB_22      0.0018152000
_diffrn_orient_matrix_UB_23      -0.0102490000
_diffrn_orient_matrix_UB_31      0.0059447000
_diffrn_orient_matrix_UB_32      0.0311114000
_diffrn_orient_matrix_UB_33      -0.0137438000
_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  0.1401
_diffrn_reflns_av_unetI/netI     0.1604
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            243338
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        44.573
_diffrn_reflns_theta_max         44.573
_diffrn_reflns_theta_min         2.121
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.286
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
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    0.267
_exptl_crystal_description       irregular
_exptl_crystal_F_000             15552
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.072
_refine_diff_density_max         1.366
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     871
_refine_ls_number_reflns         38617
_refine_ls_number_restraints     1639
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.1868
_refine_ls_R_factor_gt           0.1224
_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          0.3536
_refine_ls_wR_factor_ref         0.4058
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14506
_reflns_number_total             38617
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc03856k2.cif
_cod_data_source_block           rj-30_final_pl
_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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_Hall     '-C 2b 2'
_cod_original_sg_symbol_H-M      'C m m e'
_cod_database_code               1567731
_shelx_shelxl_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_oxdiff_formula         'C904 H1758 Cl24 N48 O230 Pd12 S200'
_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.
;
_olex2_refinement_description
;
1. Restrained distances
 C173-C169 = C60-C142 = C57-C53 = C74-C71 = C68-C66 = C84-C81 = C90-C87 = C6-
 C3 = C17-C13 = C31-C28 = C97-C100
 1.5 with sigma of 0.01
 C174-C173 = C175-C173 = C176-C175 = C176-C100_$1 = C101-C100 = C174-C101_$1
 1.39 with sigma of 0.01
 C9-C47_$2
 1.5 with sigma of 0.005
 N12_$2-C92 = C94-C93 = C93-C92 = C94-C90 = C91-C90 = N12_$2-C91
 1.39 with sigma of 0.01
 C101-C100 = C174_$1-C101 = C176_$1-C100 = C176-C175 = C175-C173 = C174-C173
 1.39 with sigma of 0.01
 C8-C47_$2 \\sim C47_$2-C10
 with sigma of 0.01
 C48_$2-C9 \\sim C9-C51_$2
 with sigma of 0.01
2. Restrained planarity
 C100, C101, C173_$1, C174_$1, C175_$1, C176_$1
 with sigma of 0.01
 N12_$2, C90, C91, C92, C93, C94
 with sigma of 0.1
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
N11 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 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 Riding coordinates:
 C48(H48), C49(H49), C29(H29), C19(H19), C18(H18), C27(H27), C91(H91),
 C92(H92), C101(H101), C174(H174), C176(H176)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C33(H33), C32(H32), C35(H35), C34(H34),
 C52(H52), C54(H54), C55(H55), C56(H56), C83(H83), C82(H82), C80(H80), C79(H79),
  C77(H77), C78(H78), C75(H75), C76(H76), C95(H95), C96(H96), C98(H98),
 C99(H99), C51(H51), C50(H50), C168(H168), C170(H170), C171(H171), C172(H172),
 C11(H11), C10(H10), C8(H8), C7(H7), C14(H14), C15(H15), C16(H16), C12(H12),
 C58(H58), C59(H59), C61(H61), C62(H62), C65(H65), C64(H64), C63(H63), C67(H67),
  C70(H70), C69(H69), C73(H73), C72(H72), C85(H85), C86(H86), C88(H88),
 C89(H89), C93(H93), C94(H94), C143(H143), C144(H144), C145(H145), C146(H146),
 C175(H175)
5.c Fitted hexagon refined as free rotating group:
 N1(C1,C2,C3,C4,C5), N5(C33,C32,C31,C35,C34), N6(C52,C53,C54,C55,C56), N8(C83,
 C82,C81,C80,C79), N9(C77,C78,C74,C75,C76), N10(C95,C96,C97,C98,C99), N11(C48,
 C47,C51,C50,C49), N19(C168,C169,C170,C171,C172), C6(C11,C10,C9,C8,C7), C13(C14,
 C15,C16,N2,C12), C28(C29,C19,C17,C18,C27), C57(C58,C59,C60,C61,C62), C66(C65,
 C64,C63,N7,C67), C71(C70,C69,C68,C73,C72), C84(C85,C86,C87,C88,C89), C142(C143,
 C144,N17,C145,C146)
;
_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 2.208
_oxdiff_exptl_absorpt_empirical_full_min 0.475
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'x, -y, -z'
'-x, y+1/2, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1, -z'
'-x, -y, -z'
'x, y-1/2, -z'
'-x, y, z'
'x, -y-1/2, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z'
'-x+1/2, y+1/2, z'
'x+1/2, -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 0.500000 0.33409(2) 0.32859(3) 0.0806(6) Uani 1 2 d S TU P . .
Pd2 Pd 0.67433(2) 0.34152(2) 0.50156(2) 0.0818(4) Uani 1 1 d . U . . .
Pd3 Pd 0.67414(2) 0.50179(2) 0.67515(2) 0.0853(4) Uani 1 1 d . U . . .
Pd5 Pd 0.500000 0.34280(3) 0.68003(4) 0.1030(7) Uani 1 2 d S TU P . .
N1 N 0.52555(12) 0.35622(11) 0.31994(17) 0.094(3) Uani 1 1 d G U . . .
C1 C 0.53182(16) 0.37231(13) 0.33608(13) 0.097(3) Uani 1 1 d G U . . .
H1 H 0.522995 0.373683 0.350402 0.116 Uiso 1 1 calc R U . . .
C2 C 0.55099(17) 0.38640(11) 0.33127(16) 0.096(3) Uani 1 1 d G U . . .
H2 H 0.555276 0.397399 0.342300 0.115 Uiso 1 1 calc R U . . .
C3 C 0.56390(13) 0.38440(12) 0.31031(19) 0.097(2) Uani 1 1 d DG U . . .
C4 C 0.55764(16) 0.36831(14) 0.29417(14) 0.095(3) Uani 1 1 d G U . . .
H4 H 0.566462 0.366937 0.279844 0.115 Uiso 1 1 calc R U . . .
C5 C 0.53846(16) 0.35422(11) 0.29898(15) 0.092(3) Uani 1 1 d G U . . .
H5 H 0.534180 0.343222 0.287945 0.110 Uiso 1 1 calc R U . . .
N5 N 0.64662(13) 0.33117(14) 0.47922(13) 0.089(2) Uani 1 1 d G U . . .
C33 C 0.62691(16) 0.34425(11) 0.47322(15) 0.092(3) Uani 1 1 d G U . . .
H33 H 0.624565 0.357844 0.480915 0.110 Uiso 1 1 calc R U . . .
C32 C 0.61065(13) 0.33744(14) 0.45597(16) 0.094(3) Uani 1 1 d G U . . .
H32 H 0.597183 0.346380 0.451865 0.113 Uiso 1 1 calc R U . . .
C31 C 0.61409(15) 0.31756(15) 0.44471(13) 0.096(2) Uani 1 1 d DG U . . .
C35 C 0.63379(17) 0.30448(11) 0.45071(15) 0.093(3) Uani 1 1 d G U . . .
H35 H 0.636140 0.290887 0.443019 0.112 Uiso 1 1 calc R U . . .
C34 C 0.65006(13) 0.31129(13) 0.46797(16) 0.090(3) Uani 1 1 d G U . . .
H34 H 0.663522 0.302350 0.472070 0.109 Uiso 1 1 calc R U . . .
N6 N 0.66587(17) 0.31902(13) 0.52615(14) 0.099(3) Uani 1 1 d G U . . .
C52 C 0.64729(16) 0.32353(12) 0.54205(18) 0.105(3) Uani 1 1 d G U . . .
H52 H 0.638772 0.336981 0.541142 0.126 Uiso 1 1 calc R U . . .
C53 C 0.64119(15) 0.30838(17) 0.55927(16) 0.110(2) Uani 1 1 d DG U . . .
C54 C 0.65366(18) 0.28870(15) 0.56060(14) 0.108(3) Uani 1 1 d G U . . .
H54 H 0.649487 0.278345 0.572367 0.130 Uiso 1 1 calc R U . . .
C55 C 0.67223(17) 0.28419(11) 0.54470(18) 0.104(3) Uani 1 1 d G U . . .
H55 H 0.680751 0.270739 0.545602 0.125 Uiso 1 1 calc R U . . .
C56 C 0.67833(14) 0.29934(15) 0.52747(15) 0.099(3) Uani 1 1 d G U . . .
H56 H 0.691027 0.296255 0.516607 0.119 Uiso 1 1 calc R U . . .
N8 N 0.68435(14) 0.36252(12) 0.47586(13) 0.084(2) Uani 1 1 d G U . . .
C83 C 0.69331(14) 0.35509(9) 0.45441(16) 0.082(3) Uani 1 1 d G U . . .
H83 H 0.696191 0.339972 0.452099 0.099 Uiso 1 1 calc R U . . .
C82 C 0.69804(14) 0.36978(14) 0.43633(12) 0.082(2) Uani 1 1 d G U . . .
H82 H 0.704166 0.364699 0.421661 0.098 Uiso 1 1 calc R U . . .
C81 C 0.69382(15) 0.39190(13) 0.43970(14) 0.086(2) Uani 1 1 d DG U . . .
C80 C 0.68487(15) 0.39933(9) 0.46116(17) 0.086(2) Uani 1 1 d G U . . .
H80 H 0.681981 0.414446 0.463466 0.103 Uiso 1 1 calc R U . . .
C79 C 0.68013(14) 0.38464(13) 0.47924(12) 0.087(2) Uani 1 1 d G U . . .
H79 H 0.674004 0.389719 0.493902 0.105 Uiso 1 1 calc R U . . .
N9 N 0.68044(13) 0.47779(10) 0.65022(14) 0.072(2) Uani 1 1 d G U . . .
C77 C 0.69067(14) 0.45844(13) 0.65824(11) 0.076(2) Uani 1 1 d G U . . .
H77 H 0.693169 0.456245 0.674634 0.092 Uiso 1 1 calc R U . . .
C78 C 0.69725(13) 0.44231(9) 0.64226(16) 0.078(2) Uani 1 1 d G U . . .
H78 H 0.704240 0.429085 0.647736 0.093 Uiso 1 1 calc R U . . .
C74 C 0.69359(15) 0.44553(11) 0.61827(15) 0.080(2) Uani 1 1 d DG U . . .
C75 C 0.68336(15) 0.46488(14) 0.61025(11) 0.081(2) Uani 1 1 d G U . . .
H75 H 0.680867 0.467074 0.593856 0.097 Uiso 1 1 calc R U . . .
C76 C 0.67679(13) 0.48101(10) 0.62623(15) 0.079(2) Uani 1 1 d G U . . .
H76 H 0.669797 0.494233 0.620753 0.094 Uiso 1 1 calc R U . . .
N10 N 0.64870(15) 0.48212(11) 0.68738(17) 0.0920(19) Uani 1 1 d G U . . .
C95 C 0.62686(19) 0.48004(13) 0.67522(13) 0.098(2) Uani 1 1 d G U . . .
H95 H 0.623555 0.489176 0.662090 0.118 Uiso 1 1 calc R U . . .
C96 C 0.60986(14) 0.46458(16) 0.68228(18) 0.103(3) Uani 1 1 d G U . . .
H96 H 0.594941 0.463156 0.673971 0.124 Uiso 1 1 calc R U . . .
C97 C 0.61470(16) 0.45121(12) 0.70150(19) 0.105(2) Uani 1 1 d DG U . . .
C98 C 0.6365(2) 0.45330(13) 0.71366(14) 0.105(3) Uani 1 1 d G U . . .
H98 H 0.639842 0.444162 0.726789 0.126 Uiso 1 1 calc R U . . .
C99 C 0.65353(14) 0.46875(15) 0.70660(17) 0.102(2) Uani 1 1 d G U . . .
H99 H 0.668458 0.470180 0.714907 0.123 Uiso 1 1 calc R U . . .
N11 N 0.67021(13) 0.52479(9) 0.70304(13) 0.124(3) Uani 1 1 d G U . . .
C48 C 0.65194(11) 0.53792(9) 0.69380(13) 0.124(3) Uani 1 1 d G U . . .
H48 H 0.646535 0.535751 0.678153 0.149 Uiso 1 1 d R U . . .
C47 C 0.64188(15) 0.55444(12) 0.70744(13) 0.125(3) Uani 1 1 d G U . . .
C51 C 0.65009(15) 0.55783(10) 0.73032(13) 0.125(3) Uani 1 1 d G U . . .
H51 H 0.643214 0.569126 0.739639 0.150 Uiso 1 1 calc R U . . .
C50 C 0.66836(13) 0.54470(10) 0.73956(13) 0.125(3) Uani 1 1 d G U . . .
H50 H 0.673972 0.547023 0.755198 0.150 Uiso 1 1 calc R U . . .
C49 C 0.67842(14) 0.52818(11) 0.72592(13) 0.125(3) Uani 1 1 d G U . . .
H49 H 0.691027 0.519437 0.732372 0.150 Uiso 1 1 d R U . . .
N12 N 0.7016(2) 0.52128(14) 0.66365(19) 0.079(4) Uani 1 1 d . . . . .
N19 N 0.47458(14) 0.34861(17) 0.70257(15) 0.113(2) Uani 1 1 d G U . . .
C168 C 0.46185(19) 0.36817(14) 0.70171(16) 0.115(3) Uani 1 1 d G U . . .
H168 H 0.466055 0.378904 0.690349 0.138 Uiso 1 1 calc R U . . .
C169 C 0.44298(18) 0.37203(13) 0.7175(2) 0.124(2) Uani 1 1 d DG U . . .
C170 C 0.43684(15) 0.35633(18) 0.73411(17) 0.126(3) Uani 1 1 d G U . . .
H170 H 0.423938 0.358972 0.744886 0.151 Uiso 1 1 calc R U . . .
C171 C 0.44956(19) 0.33677(15) 0.73497(16) 0.125(3) Uani 1 1 d G U . . .
H171 H 0.445361 0.326037 0.746333 0.149 Uiso 1 1 calc R U . . .
C172 C 0.46843(17) 0.33291(12) 0.71920(19) 0.120(3) Uani 1 1 d G U . . .
H172 H 0.477131 0.319535 0.719789 0.144 Uiso 1 1 calc R U . . .
C6 C 0.58348(14) 0.40125(13) 0.30470(18) 0.101(2) Uani 1 1 d DG U . . .
C11 C 0.60317(18) 0.39527(11) 0.29074(17) 0.106(3) Uani 1 1 d G U . . .
H11 H 0.603263 0.381505 0.283075 0.128 Uiso 1 1 calc R U . . .
C10 C 0.62271(14) 0.40943(15) 0.28800(15) 0.106(3) Uani 1 1 d DG U . . .
H10 H 0.636161 0.405341 0.278464 0.128 Uiso 1 1 calc R U . . .
C9 C 0.62257(14) 0.42957(13) 0.29922(16) 0.102(3) Uani 1 1 d DG U . . .
C8 C 0.60288(18) 0.43555(11) 0.31318(15) 0.104(3) Uani 1 1 d DG U . . .
H8 H 0.602787 0.449315 0.320853 0.125 Uiso 1 1 calc R U . . .
C7 C 0.58334(14) 0.42139(15) 0.31592(16) 0.103(3) Uani 1 1 d G U . . .
H7 H 0.569889 0.425480 0.325464 0.124 Uiso 1 1 calc R U . . .
C13 C 0.55675(16) 0.30035(16) 0.36194(13) 0.100(2) Uani 1 1 d DG U . . .
C14 C 0.56262(13) 0.28412(13) 0.34582(19) 0.100(3) Uani 1 1 d G U . . .
H14 H 0.575196 0.273993 0.349311 0.120 Uiso 1 1 calc R U . . .
C15 C 0.55011(16) 0.28270(12) 0.32458(16) 0.100(3) Uani 1 1 d G U . . .
H15 H 0.554121 0.271613 0.313566 0.120 Uiso 1 1 calc R U . . .
C16 C 0.53171(15) 0.29752(14) 0.31947(12) 0.096(2) Uani 1 1 d G U . . .
H16 H 0.523155 0.296553 0.304960 0.115 Uiso 1 1 calc R U . . .
N2 N 0.52584(12) 0.31375(11) 0.33559(17) 0.0904(19) Uani 1 1 d G U . . .
C12 C 0.53836(17) 0.31516(12) 0.35683(15) 0.095(2) Uani 1 1 d G U . . .
H12 H 0.534341 0.326254 0.367843 0.114 Uiso 1 1 calc R U . . .
C28 C 0.59954(19) 0.31124(16) 0.42303(14) 0.108(2) Uani 1 1 d DG U . . .
C29 C 0.60976(13) 0.30049(15) 0.4039(2) 0.116(3) Uani 1 1 d G U . . .
H29 H 0.627031 0.295893 0.405631 0.140 Uiso 1 1 d R U . . .
C19 C 0.5960(2) 0.29697(14) 0.38365(15) 0.116(3) Uani 1 1 d G U . . .
H19 H 0.602675 0.289571 0.370427 0.139 Uiso 1 1 d R U . . .
C17 C 0.57208(19) 0.30419(16) 0.38259(15) 0.110(2) Uani 1 1 d DG U . . .
C18 C 0.56186(13) 0.31494(15) 0.4018(2) 0.117(3) Uani 1 1 d G U . . .
H18 H 0.545470 0.320102 0.400817 0.141 Uiso 1 1 d R U . . .
C27 C 0.5756(2) 0.31846(14) 0.42197(15) 0.115(3) Uani 1 1 d G U . . .
H27 H 0.568488 0.325704 0.434643 0.138 Uiso 1 1 d R U . . .
C57 C 0.61959(15) 0.3106(2) 0.57530(17) 0.126(3) Uani 1 1 d DG U . . .
C58 C 0.6106(2) 0.33170(17) 0.57672(18) 0.134(3) Uani 1 1 d G U . . .
H58 H 0.617935 0.343000 0.567721 0.161 Uiso 1 1 calc R U . . .
C59 C 0.5910(2) 0.33632(13) 0.5913(2) 0.133(3) Uani 1 1 d G U . . .
H59 H 0.584849 0.350771 0.592285 0.160 Uiso 1 1 calc R U . . .
C60 C 0.58028(15) 0.3198(2) 0.60448(17) 0.126(3) Uani 1 1 d DG U . . .
C61 C 0.58924(19) 0.29864(17) 0.60306(17) 0.134(3) Uani 1 1 d G U . . .
H61 H 0.581934 0.287346 0.612065 0.161 Uiso 1 1 calc R U . . .
C62 C 0.60890(19) 0.29403(13) 0.5885(2) 0.136(3) Uani 1 1 d G U . . .
H62 H 0.615021 0.279575 0.587503 0.164 Uiso 1 1 calc R U . . .
C66 C 0.71498(18) 0.37662(11) 0.55283(14) 0.088(2) Uani 1 1 d DG U . . .
C65 C 0.73770(15) 0.36670(14) 0.55198(15) 0.092(2) Uani 1 1 d G U . . .
H65 H 0.750213 0.371250 0.562444 0.111 Uiso 1 1 calc R U . . .
C64 C 0.74213(12) 0.35013(13) 0.53583(17) 0.096(3) Uani 1 1 d G U . . .
H64 H 0.757657 0.343355 0.535257 0.116 Uiso 1 1 calc R U . . .
C63 C 0.72382(17) 0.34348(11) 0.52053(13) 0.092(2) Uani 1 1 d G U . . .
H63 H 0.726846 0.332157 0.509492 0.111 Uiso 1 1 calc R U . . .
N7 N 0.70110(14) 0.35340(13) 0.52137(14) 0.0857(18) Uani 1 1 d G U . . .
C67 C 0.69668(13) 0.36997(13) 0.53752(17) 0.085(2) Uani 1 1 d G U . . .
H67 H 0.681148 0.376752 0.538100 0.101 Uiso 1 1 calc R U . . .
C71 C 0.69773(17) 0.42735(11) 0.60155(15) 0.083(2) Uani 1 1 d DG U . . .
C70 C 0.71428(16) 0.41114(15) 0.60756(12) 0.086(2) Uani 1 1 d G U . . .
H70 H 0.721492 0.411054 0.622780 0.103 Uiso 1 1 calc R U . . .
C69 C 0.72026(13) 0.39505(11) 0.59132(17) 0.089(2) Uani 1 1 d G U . . .
H69 H 0.731561 0.383967 0.595430 0.107 Uiso 1 1 calc R U . . .
C68 C 0.70970(17) 0.39517(11) 0.56906(15) 0.085(2) Uani 1 1 d DG U . . .
C73 C 0.69316(16) 0.41138(14) 0.56304(12) 0.084(2) Uani 1 1 d G U . . .
H73 H 0.685940 0.411464 0.547825 0.101 Uiso 1 1 calc R U . . .
C72 C 0.68717(14) 0.42747(11) 0.57929(17) 0.084(2) Uani 1 1 d G U . . .
H72 H 0.675870 0.438552 0.575173 0.101 Uiso 1 1 calc R U . . .
C84 C 0.69901(17) 0.40728(13) 0.41932(14) 0.090(2) Uani 1 1 d DG U . . .
C85 C 0.71491(16) 0.40135(10) 0.40138(18) 0.092(2) Uani 1 1 d G U . . .
H85 H 0.722148 0.387289 0.401397 0.111 Uiso 1 1 calc R U . . .
C86 C 0.72022(14) 0.41600(16) 0.38341(14) 0.093(2) Uani 1 1 d G U . . .
H86 H 0.731086 0.411948 0.371146 0.111 Uiso 1 1 calc R U . . .
C87 C 0.70963(17) 0.43657(14) 0.38338(14) 0.091(2) Uani 1 1 d DG U . . .
C88 C 0.69373(16) 0.44250(10) 0.40133(18) 0.092(3) Uani 1 1 d G U . . .
H88 H 0.686492 0.456562 0.401311 0.110 Uiso 1 1 calc R U . . .
C89 C 0.68842(14) 0.42785(15) 0.41930(14) 0.091(2) Uani 1 1 d G U . . .
H89 H 0.677553 0.431904 0.431560 0.109 Uiso 1 1 calc R U . . .
C90 C 0.7149(2) 0.45197(18) 0.36361(19) 0.091(2) Uani 1 1 d D U . . .
C91 C 0.6970(2) 0.46532(18) 0.3550(2) 0.083(3) Uani 1 1 d D U . . .
H91 H 0.681749 0.465109 0.362902 0.100 Uiso 1 1 d R U . . .
C92 C 0.7237(2) 0.4823(2) 0.3262(3) 0.100(4) Uani 1 1 d D U . . .
H92 H 0.726254 0.492021 0.313363 0.120 Uiso 1 1 d R U . . .
C93 C 0.7388(3) 0.4666(2) 0.3356(3) 0.103(3) Uani 1 1 d D U . . .
H93 H 0.754006 0.466169 0.327575 0.123 Uiso 1 1 calc R U . . .
C94 C 0.7378(2) 0.4512(2) 0.3536(2) 0.100(3) Uani 1 1 d D U . . .
H94 H 0.750650 0.441796 0.358284 0.120 Uiso 1 1 calc R U . . .
C100 C 0.5988(2) 0.43201(17) 0.7087(2) 0.110(3) Uani 1 1 d D U . . .
C101 C 0.6050(2) 0.4181(2) 0.7268(2) 0.116(4) Uani 1 1 d D U . . .
H101 H 0.618136 0.420015 0.737472 0.140 Uiso 1 1 d R U . . .
C142 C 0.56205(15) 0.32665(18) 0.62368(15) 0.115(2) Uani 1 1 d DG U . . .
C143 C 0.55162(17) 0.34727(15) 0.62457(15) 0.110(3) Uani 1 1 d G U . . .
H143 H 0.557043 0.358363 0.614141 0.132 Uiso 1 1 calc R U . . .
C144 C 0.53325(16) 0.35166(11) 0.64073(17) 0.104(3) Uani 1 1 d G U . . .
H144 H 0.526119 0.365751 0.641343 0.124 Uiso 1 1 calc R U . . .
N17 N 0.52532(13) 0.33542(16) 0.65600(14) 0.101(3) Uani 1 1 d G U . . .
C145 C 0.53575(17) 0.31480(13) 0.65510(15) 0.104(3) Uani 1 1 d G U . . .
H145 H 0.530327 0.303708 0.665536 0.125 Uiso 1 1 calc R U . . .
C146 C 0.55412(17) 0.31041(12) 0.63894(18) 0.111(3) Uani 1 1 d G U . . .
H146 H 0.561251 0.296319 0.638333 0.133 Uiso 1 1 calc R U . . .
C173 C 0.4273(2) 0.39172(18) 0.7152(3) 0.135(3) Uani 1 1 d D U . . .
C174 C 0.4084(2) 0.3991(2) 0.7287(3) 0.136(4) Uani 1 1 d D U . . .
H174 H 0.406929 0.390495 0.742629 0.163 Uiso 1 1 d R U . . .
C175 C 0.4327(3) 0.4063(2) 0.6974(3) 0.149(3) Uani 1 1 d D U . . .
H175 H 0.445606 0.402831 0.686878 0.179 Uiso 1 1 calc R U . . .
C176 C 0.4203(2) 0.4257(2) 0.6941(3) 0.157(4) Uani 1 1 d D U . . .
H176 H 0.423020 0.434960 0.680875 0.188 Uiso 1 1 d R U . . .
Cl1 Cl 0.67330(8) 0.30673(8) 0.00403(7) 0.1265(18) Uani 1 1 d . . . . .
Cl2 Cl 0.500000 0.31008(7) 0.18581(8) 0.0619(14) Uani 1 2 d S T P . .
Cl3 Cl 0.500000 0.37580(10) 0.17519(9) 0.114(2) Uani 1 2 d S T P . .
Cl4 Cl 0.67711(7) 0.53321(6) 0.82297(7) 0.0964(13) Uani 1 1 d . . . . .
Cl5 Cl 0.67082(9) 0.46346(7) 0.82667(7) 0.1164(16) Uani 1 1 d . . . . .
Cl6 Cl 0.500000 0.37156(9) 0.82606(8) 0.0884(18) Uani 1 2 d S T P . .
Cl7 Cl 0.500000 0.29685(11) 0.83235(9) 0.150(3) Uani 1 2 d S T P . .
Cl8 Cl 0.67534(8) 0.37662(8) 0.99869(6) 0.1187(16) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cl Cl 0.3639 0.7018 '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 0 -1 0.0303
0 0 1 0.0413
-2 1 -2 0.0564
2 -1 2 0.1422
2 2 -1 0.0710
-2 -2 1 0.0355
2 5 1 0.0888
2 -1 1 0.1503
-2 -5 4 0.0586
1 0 0 0.1389
1 -1 0 0.1439
-1 1 0 0.0757
0 -2 -1 0.1005
2 1 2 0.1012
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 N1 88.4(4) 11_655 . ?
N2 Pd1 N1 88.5(5) 11_655 11_655 ?
N2 Pd1 N1 176.5(6) 11_655 . ?
N2 Pd1 N1 88.5(3) . . ?
N2 Pd1 N1 176.5(3) . 11_655 ?
N2 Pd1 N2 94.6(7) 11_655 . ?
N6 Pd2 N5 92.5(3) . . ?
N6 Pd2 N8 176.0(4) . . ?
N8 Pd2 N5 87.4(3) . . ?
N7 Pd2 N5 175.6(3) . . ?
N7 Pd2 N6 91.8(3) . . ?
N7 Pd2 N8 88.4(3) . . ?
N9 Pd3 N11 174.2(3) . . ?
N10 Pd3 N9 85.6(3) . . ?
N10 Pd3 N11 94.1(3) . . ?
N10 Pd3 N12 177.1(5) . . ?
N12 Pd3 N9 94.3(3) . . ?
N12 Pd3 N11 85.6(3) . . ?
N19 Pd5 N19 92.9(5) . 11_655 ?
N19 Pd5 N17 89.4(6) . 11_655 ?
N19 Pd5 N17 176.9(4) . . ?
N19 Pd5 N17 176.9(7) 11_655 11_655 ?
N19 Pd5 N17 89.4(4) 11_655 . ?
N17 Pd5 N17 88.1(8) . 11_655 ?
C1 N1 Pd1 119.4(6) . . ?
C1 N1 C5 120.0 . . ?
C5 N1 Pd1 120.3(6) . . ?
N1 C1 H1 120.0 . . ?
N1 C1 C2 120.0 . . ?
C2 C1 H1 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 C6 118.6(8) . . ?
C4 C3 C6 121.2(8) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
N1 C5 H5 120.0 . . ?
C4 C5 N1 120.0 . . ?
C4 C5 H5 120.0 . . ?
C33 N5 Pd2 122.9(5) . . ?
C33 N5 C34 120.0 . . ?
C34 N5 Pd2 116.6(5) . . ?
N5 C33 H33 120.0 . . ?
C32 C33 N5 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C31 C35 120.0 . . ?
C32 C31 C28 121.7(8) . . ?
C35 C31 C28 117.5(8) . . ?
C31 C35 H35 120.0 . . ?
C31 C35 C34 120.0 . . ?
C34 C35 H35 120.0 . . ?
N5 C34 H34 120.0 . . ?
C35 C34 N5 120.0 . . ?
C35 C34 H34 120.0 . . ?
C52 N6 Pd2 118.8(6) . . ?
C52 N6 C56 120.0 . . ?
C56 N6 Pd2 121.2(6) . . ?
N6 C52 H52 120.0 . . ?
C53 C52 N6 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 C57 123.9(9) . . ?
C54 C53 C52 120.0 . . ?
C54 C53 C57 115.7(9) . . ?
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 . . ?
N6 C56 H56 120.0 . . ?
C55 C56 N6 120.0 . . ?
C55 C56 H56 120.0 . . ?
C83 N8 Pd2 121.3(5) . . ?
C83 N8 C79 120.0 . . ?
C79 N8 Pd2 118.5(5) . . ?
N8 C83 H83 120.0 . . ?
N8 C83 C82 120.0 . . ?
C82 C83 H83 120.0 . . ?
C83 C82 H82 120.0 . . ?
C83 C82 C81 120.0 . . ?
C81 C82 H82 120.0 . . ?
C82 C81 C84 118.0(7) . . ?
C80 C81 C82 120.0 . . ?
C80 C81 C84 122.0(7) . . ?
C81 C80 H80 120.0 . . ?
C81 C80 C79 120.0 . . ?
C79 C80 H80 120.0 . . ?
N8 C79 H79 120.0 . . ?
C80 C79 N8 120.0 . . ?
C80 C79 H79 120.0 . . ?
C77 N9 Pd3 116.8(5) . . ?
C77 N9 C76 120.0 . . ?
C76 N9 Pd3 122.9(5) . . ?
N9 C77 H77 120.0 . . ?
C78 C77 N9 120.0 . . ?
C78 C77 H77 120.0 . . ?
C77 C78 H78 120.0 . . ?
C74 C78 C77 120.0 . . ?
C74 C78 H78 120.0 . . ?
C78 C74 C75 120.0 . . ?
C78 C74 C71 119.9(7) . . ?
C75 C74 C71 119.7(8) . . ?
C74 C75 H75 120.0 . . ?
C76 C75 C74 120.0 . . ?
C76 C75 H75 120.0 . . ?
N9 C76 H76 120.0 . . ?
C75 C76 N9 120.0 . . ?
C75 C76 H76 120.0 . . ?
C95 N10 Pd3 119.6(7) . . ?
C95 N10 C99 120.0 . . ?
C99 N10 Pd3 120.1(7) . . ?
N10 C95 H95 120.0 . . ?
N10 C95 C96 120.0 . . ?
C96 C95 H95 120.0 . . ?
C95 C96 H96 120.0 . . ?
C97 C96 C95 120.0 . . ?
C97 C96 H96 120.0 . . ?
C96 C97 C98 120.0 . . ?
C96 C97 C100 123.9(10) . . ?
C98 C97 C100 115.7(10) . . ?
C97 C98 H98 120.0 . . ?
C99 C98 C97 120.0 . . ?
C99 C98 H98 120.0 . . ?
N10 C99 H99 120.0 . . ?
C98 C99 N10 120.0 . . ?
C98 C99 H99 120.0 . . ?
C48 N11 Pd3 100.2(2) . . ?
C48 N11 C49 120.0 . . ?
C49 N11 Pd3 139.4(2) . . ?
N11 C48 H48 120.0 . . ?
N11 C48 C47 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C47 C51 120.0 . . ?
C48 C47 C9 128.4(6) . 3_566 ?
C51 C47 C9 111.6(7) . 3_566 ?
C47 C51 H51 120.0 . . ?
C50 C51 C47 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C50 H50 120.0 . . ?
C49 C50 C51 120.0 . . ?
C49 C50 H50 120.0 . . ?
N11 C49 H49 120.8 . . ?
C50 C49 N11 120.0 . . ?
C50 C49 H49 119.2 . . ?
C91 N12 Pd3 118.0(10) 3_566 . ?
C91 N12 C92 126.0(13) 3_566 3_566 ?
C92 N12 Pd3 115.6(9) 3_566 . ?
C168 N19 Pd5 120.1(7) . . ?
C168 N19 C172 120.0 . . ?
C172 N19 Pd5 119.9(7) . . ?
N19 C168 H168 120.0 . . ?
C169 C168 N19 120.0 . . ?
C169 C168 H168 120.0 . . ?
C168 C169 C170 120.0 . . ?
C168 C169 C173 120.9(10) . . ?
C170 C169 C173 118.7(10) . . ?
C169 C170 H170 120.0 . . ?
C169 C170 C171 120.0 . . ?
C171 C170 H170 120.0 . . ?
C170 C171 H171 120.0 . . ?
C170 C171 C172 120.0 . . ?
C172 C171 H171 120.0 . . ?
N19 C172 H172 120.0 . . ?
C171 C172 N19 120.0 . . ?
C171 C172 H172 120.0 . . ?
C11 C6 C3 119.3(8) . . ?
C11 C6 C7 120.0 . . ?
C7 C6 C3 120.2(8) . . ?
C6 C11 H11 120.0 . . ?
C6 C11 C10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 C47 117.6(4) . 3_566 ?
C10 C9 C8 120.0 . . ?
C8 C9 C47 121.6(5) . 3_566 ?
C9 C8 H8 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 C17 120.6(9) . . ?
C12 C13 C17 118.7(9) . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
N2 C16 C15 120.0 . . ?
N2 C16 H16 120.0 . . ?
C16 N2 Pd1 119.9(6) . . ?
C16 N2 C12 120.0 . . ?
C12 N2 Pd1 120.1(6) . . ?
C13 C12 H12 120.0 . . ?
N2 C12 C13 120.0 . . ?
N2 C12 H12 120.0 . . ?
C29 C28 C31 122.9(9) . . ?
C29 C28 C27 120.0 . . ?
C27 C28 C31 116.9(9) . . ?
C28 C29 H29 116.2 . . ?
C19 C29 C28 120.0 . . ?
C19 C29 H29 123.8 . . ?
C29 C19 H19 121.1 . . ?
C29 C19 C17 120.0 . . ?
C17 C19 H19 118.9 . . ?
C19 C17 C13 121.9(9) . . ?
C19 C17 C18 120.0 . . ?
C18 C17 C13 118.1(9) . . ?
C17 C18 H18 119.6 . . ?
C27 C18 C17 120.0 . . ?
C27 C18 H18 120.4 . . ?
C28 C27 H27 121.1 . . ?
C18 C27 C28 120.0 . . ?
C18 C27 H27 118.9 . . ?
C58 C57 C53 113.5(10) . . ?
C58 C57 C62 120.0 . . ?
C62 C57 C53 126.5(10) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 C61 120.0 . . ?
C59 C60 C142 117.1(10) . . ?
C61 C60 C142 121.8(10) . . ?
C60 C61 H61 120.0 . . ?
C60 C61 C62 120.0 . . ?
C62 C61 H61 120.0 . . ?
C57 C62 H62 120.0 . . ?
C61 C62 C57 120.0 . . ?
C61 C62 H62 120.0 . . ?
C65 C66 C67 120.0 . . ?
C65 C66 C68 122.0(8) . . ?
C67 C66 C68 117.9(8) . . ?
C66 C65 H65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 C65 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C63 H63 120.0 . . ?
C64 C63 N7 120.0 . . ?
N7 C63 H63 120.0 . . ?
C63 N7 Pd2 119.0(6) . . ?
C63 N7 C67 120.0 . . ?
C67 N7 Pd2 120.7(6) . . ?
C66 C67 H67 120.0 . . ?
N7 C67 C66 120.0 . . ?
N7 C67 H67 120.0 . . ?
C70 C71 C74 118.8(8) . . ?
C70 C71 C72 120.0 . . ?
C72 C71 C74 120.9(8) . . ?
C71 C70 H70 120.0 . . ?
C69 C70 C71 120.0 . . ?
C69 C70 H70 120.0 . . ?
C70 C69 H69 120.0 . . ?
C70 C69 C68 120.0 . . ?
C68 C69 H69 120.0 . . ?
C69 C68 C66 118.4(8) . . ?
C69 C68 C73 120.0 . . ?
C73 C68 C66 121.4(8) . . ?
C68 C73 H73 120.0 . . ?
C72 C73 C68 120.0 . . ?
C72 C73 H73 120.0 . . ?
C71 C72 H72 120.0 . . ?
C73 C72 C71 120.0 . . ?
C73 C72 H72 120.0 . . ?
C85 C84 C81 120.9(8) . . ?
C85 C84 C89 120.0 . . ?
C89 C84 C81 119.1(8) . . ?
C84 C85 H85 120.0 . . ?
C84 C85 C86 120.0 . . ?
C86 C85 H85 120.0 . . ?
C85 C86 H86 120.0 . . ?
C87 C86 C85 120.0 . . ?
C87 C86 H86 120.0 . . ?
C86 C87 C88 120.0 . . ?
C86 C87 C90 119.5(9) . . ?
C88 C87 C90 120.4(9) . . ?
C87 C88 H88 120.0 . . ?
C89 C88 C87 120.0 . . ?
C89 C88 H88 120.0 . . ?
C84 C89 H89 120.0 . . ?
C88 C89 C84 120.0 . . ?
C88 C89 H89 120.0 . . ?
C91 C90 C87 120.3(11) . . ?
C91 C90 C94 121.9(11) . . ?
C94 C90 C87 117.6(11) . . ?
N12 C91 C90 120.4(12) 3_566 . ?
N12 C91 H91 122.3 3_566 . ?
C90 C91 H91 117.2 . . ?
N12 C92 H92 123.7 3_566 . ?
N12 C92 C93 105.3(13) 3_566 . ?
C93 C92 H92 130.1 . . ?
C92 C93 H93 111.5 . . ?
C92 C93 C94 137.0(15) . . ?
C94 C93 H93 111.5 . . ?
C90 C94 C93 108.4(13) . . ?
C90 C94 H94 125.8 . . ?
C93 C94 H94 125.8 . . ?
C101 C100 C97 122.5(12) . . ?
C101 C100 C176 117.2(12) . 11_655 ?
C176 C100 C97 119.2(12) 11_655 . ?
C100 C101 H101 125.9 . . ?
C100 C101 C174 116.6(13) . 11_655 ?
C174 C101 H101 117.4 11_655 . ?
C143 C142 C60 122.9(9) . . ?
C143 C142 C146 120.0 . . ?
C146 C142 C60 116.7(9) . . ?
C142 C143 H143 120.0 . . ?
C142 C143 C144 120.0 . . ?
C144 C143 H143 120.0 . . ?
C143 C144 H144 120.0 . . ?
N17 C144 C143 120.0 . . ?
N17 C144 H144 120.0 . . ?
C144 N17 Pd5 118.7(6) . . ?
C144 N17 C145 120.0 . . ?
C145 N17 Pd5 121.2(6) . . ?
N17 C145 H145 120.0 . . ?
N17 C145 C146 120.0 . . ?
C146 C145 H145 120.0 . . ?
C142 C146 H146 120.0 . . ?
C145 C146 C142 120.0 . . ?
C145 C146 H146 120.0 . . ?
C174 C173 C169 131.1(13) . . ?
C174 C173 C175 111.2(12) . . ?
C175 C173 C169 117.6(13) . . ?
C101 C174 H174 119.0 11_655 . ?
C173 C174 C101 129.6(14) . 11_655 ?
C173 C174 H174 110.4 . . ?
C173 C175 H175 118.4 . . ?
C173 C175 C176 123.2(15) . . ?
C176 C175 H175 118.4 . . ?
C100 C176 C175 122.1(15) 11_655 . ?
C100 C176 H176 115.0 11_655 . ?
C175 C176 H176 122.6 . . ?
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 2.014(5) 11_655 ?
Pd1 N1 2.014(5) . ?
Pd1 N2 1.932(6) . ?
Pd1 N2 1.932(10) 11_655 ?
Pd2 N5 2.080(6) . ?
Pd2 N6 2.017(6) . ?
Pd2 N8 2.022(5) . ?
Pd2 N7 1.990(6) . ?
Pd3 N9 2.071(5) . ?
Pd3 N10 1.973(6) . ?
Pd3 N11 2.131(6) . ?
Pd3 N12 2.031(12) . ?
Pd5 N19 1.927(7) 11_655 ?
Pd5 N19 1.927(7) . ?
Pd5 N17 2.000(13) 11_655 ?
Pd5 N17 2.000(6) . ?
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 C4 1.3900 . ?
C3 C6 1.526(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C5 H5 0.9500 . ?
N5 C33 1.3900 . ?
N5 C34 1.3900 . ?
C33 H33 0.9500 . ?
C33 C32 1.3900 . ?
C32 H32 0.9500 . ?
C32 C31 1.3900 . ?
C31 C35 1.3900 . ?
C31 C28 1.517(7) . ?
C35 H35 0.9500 . ?
C35 C34 1.3900 . ?
C34 H34 0.9500 . ?
N6 C52 1.3900 . ?
N6 C56 1.3900 . ?
C52 H52 0.9500 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C53 C57 1.501(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.3900 . ?
C55 H55 0.9500 . ?
C55 C56 1.3900 . ?
C56 H56 0.9500 . ?
N8 C83 1.3900 . ?
N8 C79 1.3900 . ?
C83 H83 0.9500 . ?
C83 C82 1.3900 . ?
C82 H82 0.9500 . ?
C82 C81 1.3900 . ?
C81 C80 1.3900 . ?
C81 C84 1.519(6) . ?
C80 H80 0.9500 . ?
C80 C79 1.3900 . ?
C79 H79 0.9500 . ?
N9 C77 1.3900 . ?
N9 C76 1.3900 . ?
C77 H77 0.9500 . ?
C77 C78 1.3900 . ?
C78 H78 0.9500 . ?
C78 C74 1.3900 . ?
C74 C75 1.3900 . ?
C74 C71 1.482(6) . ?
C75 H75 0.9500 . ?
C75 C76 1.3900 . ?
C76 H76 0.9500 . ?
N10 C95 1.3900 . ?
N10 C99 1.3900 . ?
C95 H95 0.9500 . ?
C95 C96 1.3900 . ?
C96 H96 0.9500 . ?
C96 C97 1.3900 . ?
C97 C98 1.3900 . ?
C97 C100 1.523(8) . ?
C98 H98 0.9500 . ?
C98 C99 1.3900 . ?
C99 H99 0.9500 . ?
N11 C48 1.3900 . ?
N11 C49 1.3900 . ?
C48 H48 0.9455 . ?
C48 C47 1.3900 . ?
C47 C51 1.3900 . ?
C47 C9 1.49(14) 3_566 ?
C51 H51 0.9500 . ?
C51 C50 1.3899 . ?
C50 H50 0.9500 . ?
C50 C49 1.3901 . ?
C49 H49 0.9494 . ?
N12 C91 1.364(8) 3_566 ?
N12 C92 1.364(8) 3_566 ?
N19 C168 1.3900 . ?
N19 C172 1.3900 . ?
C168 H168 0.9500 . ?
C168 C169 1.3900 . ?
C169 C170 1.3900 . ?
C169 C173 1.489(9) . ?
C170 H170 0.9500 . ?
C170 C171 1.3900 . ?
C171 H171 0.9500 . ?
C171 C172 1.3900 . ?
C172 H172 0.9500 . ?
C6 C11 1.3900 . ?
C6 C7 1.3900 . ?
C11 H11 0.9500 . ?
C11 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C9 1.3900 . ?
C9 C8 1.3899 . ?
C8 H8 0.9500 . ?
C8 C7 1.3900 . ?
C7 H7 0.9500 . ?
C13 C14 1.3900 . ?
C13 C12 1.3900 . ?
C13 C17 1.462(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C16 1.3900 . ?
C16 H16 0.9500 . ?
C16 N2 1.3900 . ?
N2 C12 1.3900 . ?
C12 H12 0.9500 . ?
C28 C29 1.3900 . ?
C28 C27 1.3900 . ?
C29 H29 0.9954 . ?
C29 C19 1.3900 . ?
C19 H19 0.9497 . ?
C19 C17 1.3900 . ?
C17 C18 1.3900 . ?
C18 H18 0.9563 . ?
C18 C27 1.3900 . ?
C27 H27 0.9308 . ?
C57 C58 1.3900 . ?
C57 C62 1.3900 . ?
C58 H58 0.9500 . ?
C58 C59 1.3900 . ?
C59 H59 0.9500 . ?
C59 C60 1.3900 . ?
C60 C61 1.3900 . ?
C60 C142 1.538(7) . ?
C61 H61 0.9500 . ?
C61 C62 1.3900 . ?
C62 H62 0.9500 . ?
C66 C65 1.3900 . ?
C66 C67 1.3900 . ?
C66 C68 1.492(6) . ?
C65 H65 0.9500 . ?
C65 C64 1.3900 . ?
C64 H64 0.9500 . ?
C64 C63 1.3900 . ?
C63 H63 0.9500 . ?
C63 N7 1.3900 . ?
N7 C67 1.3900 . ?
C67 H67 0.9500 . ?
C71 C70 1.3900 . ?
C71 C72 1.3900 . ?
C70 H70 0.9500 . ?
C70 C69 1.3900 . ?
C69 H69 0.9500 . ?
C69 C68 1.3900 . ?
C68 C73 1.3900 . ?
C73 H73 0.9500 . ?
C73 C72 1.3900 . ?
C72 H72 0.9500 . ?
C84 C85 1.3900 . ?
C84 C89 1.3900 . ?
C85 H85 0.9500 . ?
C85 C86 1.3900 . ?
C86 H86 0.9500 . ?
C86 C87 1.3900 . ?
C87 C88 1.3900 . ?
C87 C90 1.495(8) . ?
C88 H88 0.9500 . ?
C88 C89 1.3900 . ?
C89 H89 0.9500 . ?
C90 C91 1.370(9) . ?
C90 C94 1.379(9) . ?
C91 H91 0.9512 . ?
C92 H92 0.9530 . ?
C92 C93 1.376(9) . ?
C93 H93 0.9500 . ?
C93 C94 1.396(9) . ?
C94 H94 0.9500 . ?
C100 C101 1.379(7) . ?
C100 C176 1.390(7) 11_655 ?
C101 H101 0.9481 . ?
C101 C174 1.386(7) 11_655 ?
C142 C143 1.3900 . ?
C142 C146 1.3900 . ?
C143 H143 0.9500 . ?
C143 C144 1.3900 . ?
C144 H144 0.9500 . ?
C144 N17 1.3900 . ?
N17 C145 1.3900 . ?
C145 H145 0.9500 . ?
C145 C146 1.3900 . ?
C146 H146 0.9500 . ?
C173 C174 1.367(7) . ?
C173 C175 1.381(7) . ?
C174 H174 0.9505 . ?
C175 H175 0.9500 . ?
C175 C176 1.386(7) . ?
C176 H176 0.9549 . ?
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 173.9(5) . . . . ?
Pd1 N1 C5 C4 -173.8(5) . . . . ?
Pd1 N2 C12 C13 179.3(5) . . . . ?
Pd2 N5 C33 C32 171.9(6) . . . . ?
Pd2 N5 C34 C35 -172.4(5) . . . . ?
Pd2 N6 C52 C53 -179.6(6) . . . . ?
Pd2 N6 C56 C55 179.6(6) . . . . ?
Pd2 N8 C83 C82 174.4(5) . . . . ?
Pd2 N8 C79 C80 -174.5(5) . . . . ?
Pd2 N7 C67 C66 173.7(5) . . . . ?
Pd3 N9 C77 C78 -174.7(5) . . . . ?
Pd3 N9 C76 C75 174.4(5) . . . . ?
Pd3 N10 C95 C96 173.3(5) . . . . ?
Pd3 N10 C99 C98 -173.3(5) . . . . ?
Pd3 N11 C48 C47 174.3(3) . . . . ?
Pd3 N11 C49 C50 -171.3(5) . . . . ?
Pd5 N19 C168 C169 177.8(6) . . . . ?
Pd5 N19 C172 C171 -177.9(6) . . . . ?
Pd5 N17 C145 C146 -177.0(6) . . . . ?
N1 C1 C2 C3 0.0 . . . . ?
C1 N1 C5 C4 0.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C6 175.1(8) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C6 C11 151.6(5) . . . . ?
C2 C3 C6 C7 -19.9(9) . . . . ?
C3 C4 C5 N1 0.0 . . . . ?
C3 C6 C11 C10 -171.5(9) . . . . ?
C3 C6 C7 C8 171.4(9) . . . . ?
C4 C3 C6 C11 -33.3(9) . . . . ?
C4 C3 C6 C7 155.2(5) . . . . ?
C5 N1 C1 C2 0.0 . . . . ?
N5 C33 C32 C31 0.0 . . . . ?
C33 N5 C34 C35 0.0 . . . . ?
C33 C32 C31 C35 0.0 . . . . ?
C33 C32 C31 C28 -169.2(9) . . . . ?
C32 C31 C35 C34 0.0 . . . . ?
C32 C31 C28 C29 139.8(6) . . . . ?
C32 C31 C28 C27 -34.4(9) . . . . ?
C31 C35 C34 N5 0.0 . . . . ?
C31 C28 C29 C19 -174.0(9) . . . . ?
C31 C28 C27 C18 174.4(9) . . . . ?
C35 C31 C28 C29 -29.7(9) . . . . ?
C35 C31 C28 C27 156.1(5) . . . . ?
C34 N5 C33 C32 0.0 . . . . ?
N6 C52 C53 C54 0.0 . . . . ?
N6 C52 C53 C57 -172.4(10) . . . . ?
C52 N6 C56 C55 0.0 . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C52 C53 C57 C58 -19.0(10) . . . . ?
C52 C53 C57 C62 162.5(6) . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C53 C57 C58 C59 -178.6(9) . . . . ?
C53 C57 C62 C61 178.4(10) . . . . ?
C54 C53 C57 C58 168.3(5) . . . . ?
C54 C53 C57 C62 -10.2(11) . . . . ?
C54 C55 C56 N6 0.0 . . . . ?
C56 N6 C52 C53 0.0 . . . . ?
N8 C83 C82 C81 0.0 . . . . ?
C83 N8 C79 C80 0.0 . . . . ?
C83 C82 C81 C80 0.0 . . . . ?
C83 C82 C81 C84 -179.3(8) . . . . ?
C82 C81 C80 C79 0.0 . . . . ?
C82 C81 C84 C85 -22.0(8) . . . . ?
C82 C81 C84 C89 160.7(5) . . . . ?
C81 C80 C79 N8 0.0 . . . . ?
C81 C84 C85 C86 -177.3(8) . . . . ?
C81 C84 C89 C88 177.3(8) . . . . ?
C80 C81 C84 C85 158.7(5) . . . . ?
C80 C81 C84 C89 -18.6(9) . . . . ?
C79 N8 C83 C82 0.0 . . . . ?
N9 C77 C78 C74 0.0 . . . . ?
C77 N9 C76 C75 0.0 . . . . ?
C77 C78 C74 C75 0.0 . . . . ?
C77 C78 C74 C71 -172.4(7) . . . . ?
C78 C74 C75 C76 0.0 . . . . ?
C78 C74 C71 C70 -27.1(8) . . . . ?
C78 C74 C71 C72 159.1(5) . . . . ?
C74 C75 C76 N9 0.0 . . . . ?
C74 C71 C70 C69 -173.8(8) . . . . ?
C74 C71 C72 C73 173.7(8) . . . . ?
C75 C74 C71 C70 160.4(4) . . . . ?
C75 C74 C71 C72 -13.3(8) . . . . ?
C76 N9 C77 C78 0.0 . . . . ?
N10 C95 C96 C97 0.0 . . . . ?
C95 N10 C99 C98 0.0 . . . . ?
C95 C96 C97 C98 0.0 . . . . ?
C95 C96 C97 C100 -172.1(9) . . . . ?
C96 C97 C98 C99 0.0 . . . . ?
C96 C97 C100 C101 175.2(6) . . . . ?
C96 C97 C100 C176 7.3(10) . . . 11_655 ?
C97 C98 C99 N10 0.0 . . . . ?
C97 C100 C101 C174 -168.1(10) . . . 11_655 ?
C98 C97 C100 C101 2.8(10) . . . . ?
C98 C97 C100 C176 -165.1(6) . . . 11_655 ?
C99 N10 C95 C96 0.0 . . . . ?
N11 C48 C47 C51 0.0 . . . . ?
C48 N11 C49 C50 0.0 . . . . ?
C48 C47 C51 C50 0.0 . . . . ?
C47 C51 C50 C49 0.0 . . . . ?
C47 C9 C8 C7 169.6(13) 3_566 . . . ?
C51 C50 C49 N11 0.0 . . . . ?
C49 N11 C48 C47 0.0 . . . . ?
N12 C92 C93 C94 -10(3) 3_566 . . . ?
N19 C168 C169 C170 0.0 . . . . ?
N19 C168 C169 C173 -173.0(10) . . . . ?
C168 N19 C172 C171 0.0 . . . . ?
C168 C169 C170 C171 0.0 . . . . ?
C168 C169 C173 C174 -178.1(7) . . . . ?
C168 C169 C173 C175 -2.1(11) . . . . ?
C169 C170 C171 C172 0.0 . . . . ?
C169 C173 C174 C101 176.2(12) . . . 11_655 ?
C169 C173 C175 C176 -176.8(10) . . . . ?
C170 C169 C173 C174 8.8(13) . . . . ?
C170 C169 C173 C175 -175.3(6) . . . . ?
C170 C171 C172 N19 0.0 . . . . ?
C172 N19 C168 C169 0.0 . . . . ?
C6 C3 C4 C5 -175.0(8) . . . . ?
C6 C11 C10 C9 0.0 . . . . ?
C11 C6 C7 C8 0.0 . . . . ?
C11 C10 C9 C47 -170.1(13) . . . 3_566 ?
C11 C10 C9 C8 0.0 . . . . ?
C10 C9 C8 C7 0.0 . . . . ?
C9 C8 C7 C6 0.0 . . . . ?
C7 C6 C11 C10 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C13 C17 C18 C27 178.4(9) . . . . ?
C14 C13 C12 N2 0.0 . . . . ?
C14 C13 C17 C19 19.5(10) . . . . ?
C14 C13 C17 C18 -158.9(5) . . . . ?
C14 C15 C16 N2 0.0 . . . . ?
C15 C16 N2 Pd1 -179.3(5) . . . . ?
C15 C16 N2 C12 0.0 . . . . ?
C16 N2 C12 C13 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C12 C13 C17 C19 -151.1(6) . . . . ?
C12 C13 C17 C18 30.5(9) . . . . ?
C28 C31 C35 C34 169.7(8) . . . . ?
C28 C29 C19 C17 0.0 . . . . ?
C29 C28 C27 C18 0.0 . . . . ?
C29 C19 C17 C13 -178.4(9) . . . . ?
C29 C19 C17 C18 0.0 . . . . ?
C19 C17 C18 C27 0.0 . . . . ?
C17 C13 C14 C15 -170.5(9) . . . . ?
C17 C13 C12 N2 170.7(9) . . . . ?
C17 C18 C27 C28 0.0 . . . . ?
C27 C28 C29 C19 0.0 . . . . ?
C57 C53 C54 C55 173.0(9) . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C57 C62 C61 0.0 . . . . ?
C58 C59 C60 C61 0.0 . . . . ?
C58 C59 C60 C142 168.5(9) . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C59 C60 C142 C143 16.0(10) . . . . ?
C59 C60 C142 C146 -171.1(5) . . . . ?
C60 C61 C62 C57 0.0 . . . . ?
C60 C142 C143 C144 172.7(9) . . . . ?
C60 C142 C146 C145 -173.2(9) . . . . ?
C61 C60 C142 C143 -175.7(6) . . . . ?
C61 C60 C142 C146 -2.8(10) . . . . ?
C62 C57 C58 C59 0.0 . . . . ?
C66 C65 C64 C63 0.0 . . . . ?
C66 C68 C73 C72 174.8(8) . . . . ?
C65 C66 C67 N7 0.0 . . . . ?
C65 C66 C68 C69 -36.7(8) . . . . ?
C65 C66 C68 C73 148.4(5) . . . . ?
C65 C64 C63 N7 0.0 . . . . ?
C64 C63 N7 Pd2 -173.8(6) . . . . ?
C64 C63 N7 C67 0.0 . . . . ?
C63 N7 C67 C66 0.0 . . . . ?
C67 C66 C65 C64 0.0 . . . . ?
C67 C66 C68 C69 146.1(5) . . . . ?
C67 C66 C68 C73 -28.8(8) . . . . ?
C71 C74 C75 C76 172.4(7) . . . . ?
C71 C70 C69 C68 0.0 . . . . ?
C70 C71 C72 C73 0.0 . . . . ?
C70 C69 C68 C66 -175.0(8) . . . . ?
C70 C69 C68 C73 0.0 . . . . ?
C69 C68 C73 C72 0.0 . . . . ?
C68 C66 C65 C64 -177.1(8) . . . . ?
C68 C66 C67 N7 177.2(8) . . . . ?
C68 C73 C72 C71 0.0 . . . . ?
C72 C71 C70 C69 0.0 . . . . ?
C84 C81 C80 C79 179.3(8) . . . . ?
C84 C85 C86 C87 0.0 . . . . ?
C85 C84 C89 C88 0.0 . . . . ?
C85 C86 C87 C88 0.0 . . . . ?
C85 C86 C87 C90 -178.3(9) . . . . ?
C86 C87 C88 C89 0.0 . . . . ?
C86 C87 C90 C91 142.4(9) . . . . ?
C86 C87 C90 C94 -33.8(14) . . . . ?
C87 C88 C89 C84 0.0 . . . . ?
C87 C90 C91 N12 -177.3(10) . . . 3_566 ?
C87 C90 C94 C93 179.5(11) . . . . ?
C88 C87 C90 C91 -35.9(13) . . . . ?
C88 C87 C90 C94 147.9(10) . . . . ?
C89 C84 C85 C86 0.0 . . . . ?
C90 C87 C88 C89 178.3(9) . . . . ?
C91 C90 C94 C93 3.4(18) . . . . ?
C92 C93 C94 C90 3(3) . . . . ?
C94 C90 C91 N12 -1.3(15) . . . 3_566 ?
C100 C97 C98 C99 172.7(8) . . . . ?
C142 C60 C61 C62 -168.0(10) . . . . ?
C142 C143 C144 N17 0.0 . . . . ?
C143 C142 C146 C145 0.0 . . . . ?
C143 C144 N17 Pd5 177.0(6) . . . . ?
C143 C144 N17 C145 0.0 . . . . ?
C144 N17 C145 C146 0.0 . . . . ?
N17 C145 C146 C142 0.0 . . . . ?
C146 C142 C143 C144 0.0 . . . . ?
C173 C169 C170 C171 173.2(10) . . . . ?
C173 C175 C176 C100 0.1(4) . . . 11_655 ?
C174 C173 C175 C176 -0.1(3) . . . . ?
C175 C173 C174 C101 0.1(3) . . . 11_655 ?
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
0.0000 0.0000 -1.0000 0.0211 0.0102 0.0137
-0.0000 -0.0000 1.0000 -0.0211 -0.0102 -0.0137
-2.0000 1.0000 -1.9999 -0.0053 0.0918 0.0467
2.0000 -1.0000 1.9999 0.0053 -0.0918 -0.0467
2.0000 2.0000 -1.0002 0.0052 -0.0557 0.0879
-2.0000 -2.0000 1.0002 -0.0052 0.0557 -0.0879
2.0000 5.0000 0.9997 -0.1002 -0.0707 0.1537
2.0000 -1.0000 0.9999 0.0263 -0.0816 -0.0330
-2.0000 -5.0000 4.0002 -0.0051 0.0195 -0.2224
1.0000 -0.0000 -0.0001 0.0131 -0.0348 0.0059
1.0000 -1.0000 -0.0000 0.0342 -0.0366 -0.0252
-1.0000 1.0000 0.0000 -0.0342 0.0366 0.0252
0.0000 -2.0000 -0.9999 0.0632 0.0066 -0.0485
2.0000 1.0000 1.9998 -0.0369 -0.0882 0.0155
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 -0.016 -0.097 -0.007 165672.4 38706.7 '800 C2H6SO,60 THF,60 Et2O'
