#------------------------------------------------------------------------------
#$Date: 2020-01-24 01:34:48 +0200 (Fri, 24 Jan 2020) $
#$Revision: 247124 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/39/4133988.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_4133988
loop_
_publ_author_name
'Wang, Li-Juan'
'Li, Xin'
'Bai, Sha'
'Wang, Yaoyu'
'Han, Ying-Feng'
_publ_section_title
;
 Self-Assembly, Structural Transformation and Guest-Binding Properties of
 Supramolecular Assemblies with Triangular Metal-Metal Bonded Units.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b12309
_journal_year                    2020
_chemical_formula_moiety         'C228 H206 B7 F28 N26 Pd12 S12'
_chemical_formula_sum            'C228 H206 B7 F28 N26 Pd12 S12'
_chemical_formula_weight         5579.39
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-11-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   43.2323(18)
_cell_length_b                   43.2323(18)
_cell_length_c                   76.187(3)
_cell_measurement_reflns_used    9039
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.29
_cell_volume                     123318(9)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      149.96
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       91
_diffrn_reflns_limit_l_min       -91
_diffrn_reflns_number            232964
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.366
_diffrn_reflns_theta_min         2.207
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_T_max  0.2590
_exptl_absorpt_correction_T_min  0.2155
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       block
_exptl_crystal_F_000             88494
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.3
_refine_diff_density_max         2.222
_refine_diff_density_min         -2.351
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1507
_refine_ls_number_reflns         25111
_refine_ls_number_restraints     510
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0629
_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)+(0.1032P)²+1461.7935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1733
_refine_ls_wR_factor_ref         0.1941
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18960
_reflns_number_total             25111
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b12309_si_009.cif
_cod_data_source_block           Complex_4b
_cod_original_cell_volume        123318(12)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4133988
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F8-B4 = F1-B4 = F2-B4 = F3-B4
 1.35 with sigma of 0.01
 C100-C105 = C101-C104 = C108-C106 = C76-C87 = C33-C91 = C56-C97
 1.47 with sigma of 0.01
 C109-C108 = C97-C90 = C111-C100 = C99-C76 = C91-C70
 1.32 with sigma of 0.01
 C81-C75
 1.4 with sigma of 0.02
 C80-C75
 1.4 with sigma of 0.02
 F14-B3 = F15-B3
 1.35 with sigma of 0.02
 F15-B3 = F13-B3 = F16-B3 = F14-B3
 1.35 with sigma of 0.01
 F13-B3
 1.35 with sigma of 0.02
 B5-F19
 1.35 with sigma of 0.02
 B5-F17 = B5-F20 = B5-F19 = B5-F18
 1.35 with sigma of 0.02
 C44-C79 \\sim C79-C78 \\sim C67-C78 \\sim C67-C77 \\sim C89-C77 \\sim C89-C54
\\sim C54-C44
 with sigma of 0.001
 C97-C90 \\sim C115-C97
 with sigma of 0.02
 C108-C106 \\sim C114-C106
 with sigma of 0.02
 C106-C116 \\sim C106-C109
 with sigma of 0.04
 F3-B4 \\sim F8-B4 \\sim F2-B4 \\sim F1-B4
 with sigma of 0.02
 F8-F2 \\sim F8-F3 \\sim F8-F1 \\sim F2-F3 \\sim F2-F1 \\sim F1-F8
 with sigma of 0.04
 F14-F16 \\sim F14-F15 \\sim F14-F13 \\sim F15-F16 \\sim F15-F13 \\sim F16-F13
 with sigma of 0.04
 F18-B5 \\sim F17-B5 \\sim F20-B5 \\sim F14-B5
 with sigma of 0.02
 F18-F17 \\sim F18-F20 \\sim F18-F14 \\sim F17-F20 \\sim F17-F14 \\sim F20-F14
 with sigma of 0.04
 F20-F19 \\sim F20-F17 \\sim F20-F18 \\sim F19-F18 \\sim F19-F17 \\sim F18-F17
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C105 \\sim C100 \\sim C111 \\sim N11: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01
C48 \\sim C72 \\sim C95 \\sim C94 \\sim C103 \\sim C84 \\sim C96: within 2A
with sigma of 0.005 and sigma for terminal atoms of 0.01
C80 \\sim C75 \\sim C81 \\sim C53 \\sim C13 \\sim C47 \\sim C69: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01
C90 \\sim C97 \\sim C115: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C108 \\sim C109 \\sim C114 \\sim C116 \\sim C106: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
B4 \\sim F3 \\sim F8 \\sim F2 \\sim F1: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
C87 \\sim C76 \\sim C99: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C101 \\sim C117: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
B3 \\sim F16 \\sim F14 \\sim F13 \\sim F15: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01
F13 \\sim B3: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
B5 \\sim F17 \\sim F19 \\sim F18 \\sim F20: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C115) \\sim Ueq, Uanis(C90) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C108) \\sim Ueq, Uanis(C114) \\sim Ueq, Uanis(C116) \\sim Ueq,
Uanis(C109) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(B4) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F2) \\sim
Ueq, Uanis(F1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of
0.01
Uanis(C99) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C87) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C117) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(F13) \\sim Ueq, Uanis(F15) \\sim Ueq, Uanis(B3) \\sim Ueq, Uanis(F14)
\\sim Ueq, Uanis(F16) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(F13) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(B5) \\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F18) \\sim Ueq, Uanis(F19)
\\sim Ueq, Uanis(F20) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Others
 Sof(H97A)=Sof(C115)=Sof(H11C)=Sof(H11D)=1-FVAR(1)
 Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H97)=FVAR(1)
 Sof(H10G)=Sof(H10H)=Sof(C114)=Sof(H114)=Sof(C116)=Sof(H11E)=Sof(H11F)=1-FVAR(2)
 Sof(H10E)=Sof(H10F)=Sof(C108)=Sof(H108)=Sof(C109)=Sof(H10I)=Sof(H10J)=FVAR(2)
 Fixed Sof: B3(0.3) F13(0.3) F14(0.3) F15(0.3) F16(0.3) B5(0.2) F17(0.2)
 F18(0.2) F19(0.2) F20(0.2)
5.a Ternary CH refined with riding coordinates:
 C13(H13), C44(H44), C47(H47), C48(H48), C53(H53), C54(H54), C61(H61),
 C67(H67), C69(H69), C72(H72), C73(H73), C75(H75), C77(H77), C78(H78), C79(H79),
  C80(H80), C81(H81), C83(H83), C84(H84), C86(H86), C88(H88), C89(H89),
 C93(H93), C94(H94), C95(H95), C96(H96), C98(H98), C103(H103)
5.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C56(H56A,H56B), C87(H87A,H87B), C104(H10A,H10B), C105(H10C,
 H10D), C106(H10E,H10F), C106(H10G,H10H)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C7(H7), C10(H10), C15(H15), C16(H16), C18(H18), C19(H19),
 C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30),
  C32(H32), C36(H36), C39(H39), C42(H42), C43(H43), C45(H45), C46(H46),
 C50(H50), C52(H52), C55(H55), C57(H57), C58(H58), C60(H60), C62(H62), C63(H63),
  C64(H64), C65(H65), C66(H66), C68(H68), C71(H71), C74(H74), C76(H76),
 C82(H82), C85(H85), C91(H91), C92(H92), C97(H97), C97(H97A), C100(H100),
 C101(H101), C102(H102), C107(H107), C108(H108), C114(H114)
5.d X=CH2 refined with riding coordinates:
 C70(H70A,H70B), C90(H90A,H90B), C99(H99A,H99B), C109(H10I,H10J), C111(H11A,
 H11B), C115(H11C,H11D), C116(H11E,H11F), C117(H11G,H11H)
5.e Idealised Me refined as rotating group:
 C113(H11I,H11J,H11K)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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 0.49554(2) 0.33660(2) 0.45488(2) 0.04434(13) Uani 1 1 d . . . . .
Pd2 Pd 0.44999(2) 0.32828(2) 0.48246(2) 0.05141(14) Uani 1 1 d . . . . .
Pd3 Pd 0.29274(2) 0.09075(2) 0.48641(2) 0.05780(16) Uani 1 1 d . . . . .
Pd4 Pd 0.45082(2) 0.36539(2) 0.45236(2) 0.04870(14) Uani 1 1 d . . . . .
Pd5 Pd 0.22900(2) 0.07541(2) 0.47029(2) 0.05612(16) Uani 1 1 d . . . . .
Pd6 Pd 0.26427(2) 0.04028(2) 0.45942(2) 0.05383(15) Uani 1 1 d . . . . .
S1 S 0.43747(5) 0.40023(5) 0.43087(2) 0.0549(4) Uani 1 1 d . . . . .
S2 S 0.18548(4) 0.09499(4) 0.47080(2) 0.0516(4) Uani 1 1 d . . . . .
S3 S 0.34255(5) 0.12677(6) 0.50663(3) 0.0812(7) Uani 1 1 d . . . . .
N1 N 0.11716(13) 0.05151(13) 0.48080(6) 0.0428(11) Uani 1 1 d . . . . .
C1 C 0.17012(16) 0.00884(16) 0.42048(8) 0.0450(14) Uani 1 1 d . . . . .
H1 H 0.175615 -0.009212 0.417510 0.054 Uiso 1 1 calc R . . . .
N2 N 0.12962(12) 0.03313(13) 0.45714(6) 0.0406(11) Uani 1 1 d . . . . .
N3 N 0.10274(13) 0.15101(14) 0.41368(6) 0.0438(11) Uani 1 1 d . . . . .
N4 N 0.30132(16) 0.14157(16) 0.52901(8) 0.0688(18) Uani 1 1 d . . . . .
C2 C 0.31190(15) 0.31059(15) 0.45972(8) 0.0423(13) Uani 1 1 d . . . . .
N5 N 0.35823(16) 0.00773(15) 0.37506(7) 0.0516(13) Uani 1 1 d . . . . .
C3 C 0.22121(17) 0.02853(16) 0.39023(8) 0.0467(14) Uani 1 1 d . . . . .
H3 H 0.224157 0.015991 0.399720 0.056 Uiso 1 1 calc R . . . .
C4 C 0.26646(16) 0.21829(16) 0.47971(7) 0.0424(13) Uani 1 1 d . . . . .
C5 C 0.36579(16) 0.38023(16) 0.45352(8) 0.0449(13) Uani 1 1 d . . . . .
C6 C 0.17808(16) 0.03635(16) 0.40863(8) 0.0447(14) Uani 1 1 d . . . . .
C7 C 0.09418(15) 0.00975(17) 0.46079(8) 0.0442(13) Uani 1 1 d . . . . .
H7 H 0.078347 -0.010712 0.454133 0.053 Uiso 1 1 calc R . . . .
C8 C 0.19416(15) 0.20162(15) 0.44610(7) 0.0399(12) Uani 1 1 d . . . . .
C9 C 0.14361(15) 0.05880(15) 0.46937(7) 0.0382(12) Uani 1 1 d . . . . .
N6 N 0.44235(15) 0.46271(14) 0.44225(8) 0.0559(14) Uani 1 1 d . . . . .
N7 N 0.39372(14) 0.41642(13) 0.45052(7) 0.0471(12) Uani 1 1 d . . . . .
C10 C 0.23449(15) 0.20162(16) 0.47002(7) 0.0420(13) Uani 1 1 d . . . . .
H10 H 0.217245 0.177454 0.472457 0.050 Uiso 1 1 calc R . . . .
C11 C 0.27056(16) 0.02548(16) 0.37469(8) 0.0438(13) Uani 1 1 d . . . . .
C12 C 0.27510(16) 0.19885(17) 0.49290(8) 0.0458(14) Uani 1 1 d . . . . .
C13 C 0.1981(2) 0.02220(19) 0.48182(10) 0.0598(15) Uani 1 1 d . U . . .
H13 H 0.171681 0.010977 0.480098 0.072 Uiso 1 1 calc R . . . .
C14 C 0.20550(17) 0.08378(17) 0.34778(8) 0.0483(14) Uani 1 1 d . . . . .
C15 C 0.28482(19) 0.0215(2) 0.39002(9) 0.0568(17) Uani 1 1 d . . . . .
H15 H 0.274835 0.023281 0.400828 0.068 Uiso 1 1 calc R . . . .
C16 C 0.25311(15) 0.25547(16) 0.45344(7) 0.0408(13) Uani 1 1 d . . . . .
H16 H 0.248957 0.267979 0.444342 0.049 Uiso 1 1 calc R . . . .
C17 C 0.21063(17) 0.06326(16) 0.36196(8) 0.0475(14) Uani 1 1 d . . . . .
C18 C 0.23625(16) 0.05238(16) 0.36092(8) 0.0453(14) Uani 1 1 d . . . . .
H18 H 0.249870 0.056867 0.350485 0.054 Uiso 1 1 calc R . . . .
C19 C 0.17969(16) 0.22082(17) 0.43840(8) 0.0455(14) Uani 1 1 d . . . . .
H19 H 0.190507 0.245705 0.440642 0.055 Uiso 1 1 calc R . . . .
C20 C 0.28447(15) 0.27279(15) 0.46315(7) 0.0403(13) Uani 1 1 d . . . . .
C21 C 0.15440(15) 0.00732(15) 0.43646(8) 0.0427(13) Uani 1 1 d . . . . .
H21 H 0.148922 -0.011684 0.444395 0.051 Uiso 1 1 calc R . . . .
C22 C 0.3231(2) 0.1291(2) 0.52603(10) 0.071(2) Uani 1 1 d . . . . .
C23 C 0.14693(17) 0.14840(17) 0.43246(8) 0.0477(14) Uani 1 1 d . . . . .
H23 H 0.135404 0.123360 0.430531 0.057 Uiso 1 1 calc R . . . .
C24 C 0.25753(18) 0.14998(18) 0.51324(9) 0.0556(17) Uani 1 1 d . . . . .
H24 H 0.239252 0.129197 0.518823 0.067 Uiso 1 1 calc R . . . .
C25 C 0.29078(15) 0.25412(16) 0.47610(7) 0.0416(13) Uani 1 1 d . . . . .
H25 H 0.312241 0.266023 0.482719 0.050 Uiso 1 1 calc R . . . .
N8 N 0.40752(18) 0.01063(18) 0.38274(8) 0.0693(18) Uani 1 1 d . . . . .
C26 C 0.28493(18) 0.02177(18) 0.35904(8) 0.0500(15) Uani 1 1 d . . . . .
H26 H 0.274954 0.023167 0.348158 0.060 Uiso 1 1 calc R . . . .
C27 C 0.31381(18) 0.01601(18) 0.35923(8) 0.0510(15) Uani 1 1 d . . . . .
H27 H 0.323617 0.013902 0.348437 0.061 Uiso 1 1 calc R . . . .
C28 C 0.34750(17) 0.35805(17) 0.43956(8) 0.0480(15) Uani 1 1 d . . . . .
H28 H 0.353406 0.366549 0.427852 0.058 Uiso 1 1 calc R . . . .
C29 C 0.22762(15) 0.21997(16) 0.45687(7) 0.0412(13) Uani 1 1 d . . . . .
C30 C 0.17657(16) 0.16471(16) 0.44307(8) 0.0454(14) Uani 1 1 d . . . . .
H30 H 0.185286 0.150729 0.448439 0.055 Uiso 1 1 calc R . . . .
C31 C 0.42464(17) 0.42688(17) 0.44179(8) 0.0482(14) Uani 1 1 d . . . . .
C32 C 0.15006(16) 0.20471(17) 0.42759(8) 0.0458(14) Uani 1 1 d . . . . .
H32 H 0.140964 0.218456 0.422318 0.055 Uiso 1 1 calc R . . . .
C33 C 0.1209(2) 0.07386(17) 0.49597(8) 0.0559(17) Uani 1 1 d D . . . .
H33A H 0.143449 0.080031 0.502125 0.067 Uiso 1 1 calc R . . . .
H33B H 0.100982 0.059891 0.504194 0.067 Uiso 1 1 calc R . . . .
C34 C 0.2103(2) 0.1834(2) 0.30920(9) 0.0599(18) Uani 1 1 d . . . . .
C35 C 0.3892(2) 0.0279(2) 0.38418(9) 0.0574(17) Uani 1 1 d . . . . .
C36 C 0.35753(19) 0.36787(18) 0.47049(8) 0.0538(16) Uani 1 1 d . . . . .
H36 H 0.370223 0.382953 0.480082 0.065 Uiso 1 1 calc R . . . .
N9 N 0.32649(19) 0.11572(16) 0.54231(10) 0.076(2) Uani 1 1 d . . . . .
C37 C 0.13382(15) 0.16839(16) 0.42456(7) 0.0413(13) Uani 1 1 d . . . . .
C38 C 0.19701(19) 0.12584(19) 0.32283(8) 0.0547(16) Uani 1 1 d . . . . .
C39 C 0.31088(17) 0.20940(19) 0.49663(10) 0.0614(19) Uani 1 1 d . . . . .
H39 H 0.329412 0.229535 0.490756 0.074 Uiso 1 1 calc R . . . .
C40 C 0.19676(16) 0.03974(16) 0.39177(8) 0.0469(14) Uani 1 1 d . . . . .
C41 C 0.32843(17) 0.01333(17) 0.37478(8) 0.0471(14) Uani 1 1 d . . . . .
C42 C 0.15466(19) 0.06145(18) 0.42945(9) 0.0550(17) Uani 1 1 d . . . . .
H42 H 0.149377 0.079575 0.432594 0.066 Uiso 1 1 calc R . . . .
C43 C 0.22983(19) 0.12793(18) 0.32453(8) 0.0527(16) Uani 1 1 d . . . . .
H43 H 0.249308 0.143601 0.317280 0.063 Uiso 1 1 calc R . . . .
C44 C 0.4515(2) 0.2802(2) 0.45430(10) 0.088(3) Uani 1 1 d D . . . .
H44 H 0.459895 0.262450 0.453994 0.105 Uiso 1 1 calc R . . . .
C45 C 0.32094(17) 0.32391(16) 0.44274(8) 0.0460(14) Uani 1 1 d . . . . .
H45 H 0.308315 0.308884 0.433119 0.055 Uiso 1 1 calc R . . . .
C46 C 0.24847(16) 0.16890(16) 0.50175(8) 0.0460(14) Uani 1 1 d . . . . .
H46 H 0.224039 0.161573 0.499834 0.055 Uiso 1 1 calc R . . . .
C47 C 0.2128(2) 0.0021(2) 0.47481(11) 0.0713(17) Uani 1 1 d . U . . .
H47 H 0.195642 -0.020533 0.468695 0.086 Uiso 1 1 calc R . . . .
N10 N 0.19218(17) 0.14748(18) 0.30995(7) 0.0612(15) Uani 1 1 d . . . . .
C48 C 0.2887(3) 0.0799(2) 0.43933(13) 0.087(2) Uani 1 1 d . U . . .
H48 H 0.293842 0.071225 0.428135 0.105 Uiso 1 1 calc R . . . .
C49 C 0.14672(15) 0.03390(16) 0.44076(8) 0.0441(14) Uani 1 1 d . . . . .
C50 C 0.17266(19) 0.08162(19) 0.34532(10) 0.0594(17) Uani 1 1 d . . . . .
H50 H 0.152849 0.065513 0.352270 0.071 Uiso 1 1 calc R . . . .
N11 N 0.1962(3) 0.1919(2) 0.29536(9) 0.087(2) Uani 1 1 d . U . . .
C51 C 0.24211(17) 0.03501(16) 0.37503(9) 0.0483(15) Uani 1 1 d . . . . .
C52 C 0.33072(18) 0.33348(17) 0.47335(8) 0.0518(16) Uani 1 1 d . . . . .
H52 H 0.324861 0.325087 0.485079 0.062 Uiso 1 1 calc R . . . .
C53 C 0.2116(2) 0.0473(2) 0.49550(11) 0.0661(16) Uani 1 1 d . U . . .
H53 H 0.192641 0.050648 0.501159 0.079 Uiso 1 1 calc R . . . .
C54 C 0.45406(19) 0.2965(2) 0.43829(10) 0.091(4) Uani 1 1 d D . . . .
H54 H 0.463279 0.287778 0.428569 0.109 Uiso 1 1 calc R . . . .
C55 C 0.19137(16) 0.05667(16) 0.37763(8) 0.0479(14) Uani 1 1 d . . . . .
H55 H 0.174081 0.064016 0.378588 0.057 Uiso 1 1 calc R . . . .
C56 C 0.4784(2) 0.4867(2) 0.43513(11) 0.075(2) Uani 1 1 d D . . . .
H56A H 0.476977 0.502457 0.426120 0.090 Uiso 1 1 calc R . . . .
H56B H 0.487524 0.472292 0.429430 0.090 Uiso 1 1 calc R . . . .
C57 C 0.3586(2) -0.02135(19) 0.36758(9) 0.0561(17) Uani 1 1 d . . . . .
H57 H 0.340651 -0.038989 0.360265 0.067 Uiso 1 1 calc R . . . .
C58 C 0.08633(17) 0.02132(17) 0.47546(8) 0.0462(14) Uani 1 1 d . . . . .
H58 H 0.063765 0.010755 0.481151 0.055 Uiso 1 1 calc R . . . .
C59 C 0.29263(19) 0.16094(19) 0.51666(10) 0.064(2) Uani 1 1 d . . . . .
C60 C 0.4229(2) 0.47478(19) 0.45125(10) 0.0634(19) Uani 1 1 d . . . . .
H60 H 0.429678 0.499037 0.453286 0.076 Uiso 1 1 calc R . . . .
C61 C 0.4743(2) 0.3913(3) 0.48696(13) 0.086(3) Uani 1 1 d . . . . .
H61 H 0.460010 0.397270 0.495170 0.104 Uiso 1 1 calc R . . . .
C62 C 0.3198(2) 0.1910(2) 0.50874(11) 0.076(3) Uani 1 1 d . . . . .
H62 H 0.344040 0.198954 0.511494 0.092 Uiso 1 1 calc R . . . .
C63 C 0.3925(2) 0.44595(18) 0.45665(10) 0.0617(18) Uani 1 1 d . . . . .
H63 H 0.373914 0.445876 0.463334 0.074 Uiso 1 1 calc R . . . .
C64 C 0.1703(2) 0.06289(19) 0.41352(9) 0.0573(17) Uani 1 1 d . . . . .
H64 H 0.175906 0.082173 0.405745 0.069 Uiso 1 1 calc R . . . .
C65 C 0.3887(2) -0.0199(2) 0.37258(10) 0.070(2) Uani 1 1 d . . . . .
H65 H 0.396025 -0.036662 0.369722 0.084 Uiso 1 1 calc R . . . .
C66 C 0.1671(3) 0.1339(3) 0.29677(12) 0.085(3) Uani 1 1 d . . . . .
H66 H 0.151163 0.109332 0.294428 0.102 Uiso 1 1 calc R . . . .
C67 C 0.3967(2) 0.3064(2) 0.45767(10) 0.112(5) Uani 1 1 d D . . . .
H67 H 0.374733 0.307696 0.460499 0.134 Uiso 1 1 calc R . . . .
C68 C 0.23396(17) 0.10665(17) 0.33707(8) 0.0487(14) Uani 1 1 d . . . . .
H68 H 0.256377 0.107799 0.338298 0.058 Uiso 1 1 calc R . . . .
C69 C 0.2466(3) 0.0044(2) 0.48137(12) 0.0798(17) Uani 1 1 d . U . . .
H69 H 0.248074 -0.017798 0.479615 0.096 Uiso 1 1 calc R . . . .
C70 C 0.1128(3) 0.1152(3) 0.47678(11) 0.086(3) Uani 1 1 d D . . . .
H70A H 0.105350 0.098849 0.467254 0.104 Uiso 1 1 calc R . . . .
H70B H 0.113939 0.137613 0.475382 0.104 Uiso 1 1 calc R . . . .
C71 C 0.1683(2) 0.1025(2) 0.33291(10) 0.0618(18) Uani 1 1 d . . . . .
H71 H 0.145659 0.100841 0.331375 0.074 Uiso 1 1 calc R . . . .
C72 C 0.3166(3) 0.0946(3) 0.45107(14) 0.0853(19) Uani 1 1 d . U . . .
H72 H 0.336896 0.091016 0.447605 0.102 Uiso 1 1 calc R . . . .
C73 C 0.5055(2) 0.41054(19) 0.45764(10) 0.069(2) Uani 1 1 d . . . . .
H73 H 0.513292 0.431091 0.449382 0.083 Uiso 1 1 calc R . . . .
C74 C 0.3130(2) 0.0152(2) 0.39044(9) 0.064(2) Uani 1 1 d . . . . .
H74 H 0.321846 0.012061 0.401334 0.077 Uiso 1 1 calc R . . . .
C75 C 0.2661(3) 0.0501(3) 0.50616(14) 0.095(2) Uani 1 1 d D U . . .
H75 H 0.279184 0.054690 0.517555 0.114 Uiso 1 1 calc R . . . .
C76 C 0.4338(3) 0.0080(3) 0.41081(14) 0.113(3) Uani 1 1 d D U . . .
H76 H 0.454366 0.012124 0.417269 0.136 Uiso 1 1 calc R . . . .
C77 C 0.4093(2) 0.3169(2) 0.44075(11) 0.093(3) Uani 1 1 d D . . . .
H77 H 0.392764 0.319908 0.432651 0.111 Uiso 1 1 calc R . . . .
C78 C 0.40413(19) 0.2867(2) 0.46950(11) 0.108(5) Uani 1 1 d D . . . .
H78 H 0.383886 0.271876 0.477626 0.129 Uiso 1 1 calc R . . . .
C79 C 0.4288(2) 0.2754(2) 0.46817(11) 0.092(3) Uani 1 1 d D . . . .
H79 H 0.423816 0.254771 0.475972 0.111 Uiso 1 1 calc R . . . .
C80 C 0.2706(2) 0.0286(3) 0.49500(13) 0.0841(19) Uani 1 1 d D U . . .
H80 H 0.289839 0.023529 0.498590 0.101 Uiso 1 1 calc R . . . .
C81 C 0.2409(3) 0.0593(2) 0.50576(13) 0.084(2) Uani 1 1 d D U . . .
H81 H 0.241073 0.073535 0.516127 0.101 Uiso 1 1 calc R . . . .
C82 C 0.2899(2) 0.13585(19) 0.54680(10) 0.072(2) Uani 1 1 d . . . . .
H82 H 0.273820 0.142128 0.552038 0.086 Uiso 1 1 calc R . . . .
C83 C 0.5347(3) 0.3788(3) 0.47160(14) 0.087(3) Uani 1 1 d . . . . .
H83 H 0.558964 0.381215 0.471502 0.104 Uiso 1 1 calc R . . . .
C84 C 0.2539(2) 0.1098(2) 0.44837(11) 0.0729(17) Uani 1 1 d . U . . .
H84 H 0.238642 0.117856 0.442321 0.087 Uiso 1 1 calc R . . . .
C85 C 0.07291(18) 0.1548(2) 0.41544(8) 0.0563(17) Uani 1 1 d . . . . .
H85 H 0.069723 0.169372 0.423725 0.068 Uiso 1 1 calc R . . . .
C86 C 0.4907(3) 0.3755(3) 0.49476(12) 0.095(4) Uani 1 1 d . . . . .
H86 H 0.489580 0.375162 0.507872 0.115 Uiso 1 1 calc R . . . .
C87 C 0.4399(3) 0.0196(3) 0.39213(12) 0.096(3) Uani 1 1 d D U . . .
H87A H 0.455956 0.045782 0.391698 0.116 Uiso 1 1 calc R . . . .
H87B H 0.452084 0.008351 0.386129 0.116 Uiso 1 1 calc R . . . .
C88 C 0.5286(2) 0.3971(2) 0.45828(11) 0.071(2) Uani 1 1 d . . . . .
H88 H 0.548865 0.408796 0.449765 0.086 Uiso 1 1 calc R . . . .
C89 C 0.43624(19) 0.31380(19) 0.43262(11) 0.090(3) Uani 1 1 d D . . . .
H89 H 0.439122 0.319778 0.419828 0.108 Uiso 1 1 calc R . . . .
C90 C 0.5167(4) 0.5435(3) 0.4474(2) 0.094(6) Uani 0.562(19) 1 d D U P A 1
H90A H 0.510177 0.552674 0.437605 0.113 Uiso 0.562(19) 1 calc R . P A 1
H90B H 0.532914 0.559452 0.455903 0.113 Uiso 0.562(19) 1 calc R . P A 1
C91 C 0.1211(2) 0.1071(2) 0.49146(10) 0.072(2) Uani 1 1 d D . . . .
H91 H 0.128354 0.124480 0.500494 0.086 Uiso 1 1 calc R . . . .
C92 C 0.1692(3) 0.1611(3) 0.28802(13) 0.096(3) Uani 1 1 d . . . . .
H92 H 0.154650 0.159684 0.278363 0.115 Uiso 1 1 calc R . . . .
C93 C 0.4807(2) 0.4083(2) 0.47058(12) 0.076(2) Uani 1 1 d . . . . .
H93 H 0.475074 0.428059 0.470081 0.091 Uiso 1 1 calc R . . . .
C94 C 0.3068(3) 0.1367(3) 0.46892(14) 0.098(2) Uani 1 1 d . U . . .
H94 H 0.322323 0.160638 0.474410 0.118 Uiso 1 1 calc R . . . .
C95 C 0.3251(3) 0.1188(3) 0.46341(15) 0.099(2) Uani 1 1 d . U . . .
H95 H 0.351307 0.132494 0.465944 0.118 Uiso 1 1 calc R . . . .
C96 C 0.2593(3) 0.0851(3) 0.43873(12) 0.090(2) Uani 1 1 d . U . . .
H96 H 0.243120 0.074262 0.428398 0.108 Uiso 1 1 calc R . . . .
C97 C 0.5033(2) 0.5088(2) 0.44916(13) 0.087(3) Uani 1 1 d D U . . .
H97 H 0.509143 0.498653 0.458763 0.104 Uiso 0.562(19) 1 calc R . P A 1
H97A H 0.525410 0.528226 0.445382 0.104 Uiso 0.438(19) 1 calc R . P A 2
C98 C 0.5166(4) 0.3679(2) 0.48774(15) 0.103(4) Uani 1 1 d . . . . .
H98 H 0.527121 0.358355 0.496384 0.123 Uiso 1 1 calc R . . . .
C99 C 0.4029(4) -0.0077(4) 0.41955(18) 0.141(5) Uani 1 1 d D U . . .
H99A H 0.381449 -0.012497 0.413764 0.169 Uiso 1 1 calc R . . . .
H99B H 0.402305 -0.013933 0.431543 0.169 Uiso 1 1 calc R . . . .
F1 F 0.3803(2) -0.0139(2) 0.48983(11) 0.156(3) Uani 1 1 d D U . . .
F2 F 0.4312(4) 0.0259(4) 0.47657(19) 0.262(6) Uani 1 1 d D U . . .
F3 F 0.4337(3) 0.0036(3) 0.50414(15) 0.209(4) Uani 1 1 d D U . . .
C100 C 0.2114(4) 0.2308(4) 0.27071(14) 0.156(4) Uani 1 1 d D U . . .
H100 H 0.228429 0.227183 0.264521 0.187 Uiso 1 1 calc R . . . .
C101 C 0.3791(2) 0.1233(3) 0.55748(12) 0.088(3) Uani 1 1 d D U . . .
H101 H 0.391405 0.148406 0.555622 0.105 Uiso 1 1 calc R . . . .
C102 C 0.3054(3) 0.1204(2) 0.55461(12) 0.079(2) Uani 1 1 d . . . . .
H102 H 0.302782 0.113615 0.566610 0.095 Uiso 1 1 calc R . . . .
C103 C 0.2743(3) 0.1318(2) 0.46203(12) 0.0772(18) Uani 1 1 d . U . . .
H103 H 0.269373 0.151513 0.464818 0.093 Uiso 1 1 calc R . . . .
C104 C 0.3506(3) 0.1008(2) 0.54480(14) 0.095(3) Uani 1 1 d D . . . .
H10A H 0.336734 0.076012 0.549300 0.114 Uiso 1 1 calc R . . . .
H10B H 0.361322 0.100193 0.533425 0.114 Uiso 1 1 calc R . . . .
C105 C 0.2066(4) 0.2279(3) 0.28928(12) 0.112(3) Uani 1 1 d D U . . .
H10C H 0.187828 0.233564 0.292584 0.134 Uiso 1 1 calc R . . . .
H10D H 0.229068 0.245366 0.295107 0.134 Uiso 1 1 calc R . . . .
F4 F 0.37378(13) 0.20467(15) 0.54131(6) 0.0870(14) Uani 1 1 d . . . . .
F5 F 0.42804(14) 0.21563(16) 0.55002(7) 0.0904(15) Uani 1 1 d . . . . .
F6 F 0.41173(15) 0.25640(13) 0.55376(7) 0.0946(16) Uani 1 1 d . . . . .
F7 F 0.38610(17) 0.20737(15) 0.57015(6) 0.0990(17) Uani 1 1 d . . . . .
B1 B 0.3991(2) 0.2202(2) 0.55410(9) 0.0534(18) Uani 1 1 d . . . . .
F8 F 0.4154(4) -0.0279(4) 0.4799(2) 0.291(6) Uani 1 1 d D U . . .
F9 F 0.20197(11) 0.12190(11) 0.55018(5) 0.0646(10) Uani 1 1 d . . . . .
F10 F 0.14498(10) 0.07658(11) 0.54607(5) 0.0623(10) Uani 1 1 d . . . . .
F11 F 0.17040(13) 0.12252(11) 0.52687(5) 0.0719(12) Uani 1 1 d . . . . .
F12 F 0.18896(11) 0.08195(10) 0.52808(6) 0.0720(12) Uani 1 1 d . . . . .
B2 B 0.1768(2) 0.10073(19) 0.53780(10) 0.0501(17) Uani 1 1 d . . . . .
N12 N 0.06438(15) 0.11713(19) 0.39422(8) 0.0661(17) Uani 1 1 d . . . . .
C106 C 0.0465(2) 0.0905(3) 0.37998(13) 0.095(3) Uani 1 1 d D U . . .
H10E H 0.048250 0.102991 0.368807 0.114 Uiso 0.685(12) 1 calc R . P B 1
H10F H 0.058499 0.076317 0.378398 0.114 Uiso 0.685(12) 1 calc R . P B 1
H10G H 0.064724 0.092026 0.371629 0.114 Uiso 0.315(12) 1 calc R . P B 2
H10H H 0.030205 0.096353 0.373489 0.114 Uiso 0.315(12) 1 calc R . P B 2
C107 C 0.04944(19) 0.1339(3) 0.40325(10) 0.074(2) Uani 1 1 d . . . . .
H107 H 0.026547 0.131247 0.401205 0.088 Uiso 1 1 calc R . . . .
C108 C 0.0089(3) 0.0667(4) 0.3844(2) 0.105(4) Uani 0.685(12) 1 d D U P B 1
H108 H 0.003274 0.053085 0.394863 0.126 Uiso 0.685(12) 1 calc R . P B 1
C109 C -0.0176(4) 0.0633(6) 0.3745(3) 0.138(6) Uani 0.685(12) 1 d D U P B 1
H10I H -0.012709 0.076671 0.363902 0.166 Uiso 0.685(12) 1 calc R . P B 1
H10J H -0.041633 0.047520 0.377864 0.166 Uiso 0.685(12) 1 calc R . P B 1
C110 C 0.09767(17) 0.12806(18) 0.40022(8) 0.0499(15) Uani 1 1 d . . . . .
S4 S 0.12716(4) 0.11689(4) 0.39164(2) 0.0512(4) Uani 1 1 d . . . . .
S5 S 0.24396(5) 0.21268(5) 0.32252(2) 0.0593(4) Uani 1 1 d . . . . .
S6 S 0.40338(6) 0.06722(6) 0.39506(3) 0.0725(6) Uani 1 1 d . . . . .
B3 B 0.2929(8) 0.1603(11) 0.4043(5) 0.413(15) Uani 0.3 1 d D U P C -1
F13 F 0.3091(14) 0.1803(16) 0.4186(7) 0.412(15) Uani 0.3 1 d D U P C -1
F14 F 0.2573(7) 0.1400(10) 0.4067(5) 0.415(15) Uani 0.3 1 d D U P C -1
B4 B 0.4161(3) -0.0001(4) 0.48878(19) 0.215(6) Uani 1 1 d D U . . .
F15 F 0.3029(16) 0.1823(16) 0.3904(7) 0.411(15) Uani 0.3 1 d D U P C -1
F16 F 0.3040(14) 0.1366(17) 0.4017(10) 0.414(15) Uani 0.3 1 d D U P C -1
C111 C 0.1884(5) 0.2394(5) 0.2632(2) 0.203(6) Uani 1 1 d D U . . .
H11A H 0.172114 0.242547 0.270213 0.244 Uiso 1 1 calc R . . . .
H11B H 0.188588 0.242223 0.250789 0.244 Uiso 1 1 calc R . . . .
N13 N 0.5238(3) 0.0766(4) 0.42344(18) 0.164(6) Uani 1 1 d . . . . .
C112 C 0.5051(3) 0.0787(4) 0.4334(2) 0.115(4) Uani 1 1 d . . . . .
C113 C 0.4794(6) 0.0793(6) 0.4447(4) 0.278(15) Uani 1 1 d . . . . .
H11I H 0.490424 0.089164 0.456110 0.416 Uiso 1 1 calc GR . . . .
H11J H 0.459449 0.054929 0.446294 0.416 Uiso 1 1 calc GR . . . .
H11K H 0.470663 0.094201 0.439519 0.416 Uiso 1 1 calc GR . . . .
C114 C 0.0253(8) 0.0526(6) 0.3869(4) 0.095(5) Uani 0.315(12) 1 d D U P B 2
H114 H 0.011612 0.034821 0.378454 0.115 Uiso 0.315(12) 1 calc R . P B 2
C115 C 0.4984(7) 0.5047(7) 0.4664(3) 0.121(9) Uani 0.438(19) 1 d D U P A 2
H11C H 0.476810 0.485747 0.471010 0.145 Uiso 0.438(19) 1 calc R . P A 2
H11D H 0.516607 0.520812 0.474156 0.145 Uiso 0.438(19) 1 calc R . P A 2
C116 C 0.0232(8) 0.0412(8) 0.4028(4) 0.091(8) Uani 0.315(12) 1 d D U P B 2
H11E H 0.036154 0.057487 0.411990 0.109 Uiso 0.315(12) 1 calc R . P B 2
H11F H 0.008720 0.016421 0.405368 0.109 Uiso 0.315(12) 1 calc R . P B 2
C117 C 0.3899(3) 0.1100(4) 0.57260(16) 0.117(4) Uani 1 1 d . U . . .
H11G H 0.378224 0.085110 0.574921 0.140 Uiso 1 1 calc R . . . .
H11H H 0.408450 0.126301 0.580101 0.140 Uiso 1 1 calc R . . . .
B5 B 0.2824(6) 0.1364(6) 0.3989(3) 0.116(7) Uani 0.2 1 d D U P C -1
F17 F 0.3121(6) 0.1571(8) 0.4078(4) 0.121(7) Uani 0.2 1 d D U P C -1
F18 F 0.2844(8) 0.1485(8) 0.3829(3) 0.124(7) Uani 0.2 1 d D U P C -1
F19 F 0.2547(7) 0.1345(8) 0.4075(4) 0.134(8) Uani 0.2 1 d D U P C -1
F20 F 0.2759(9) 0.1033(7) 0.3981(4) 0.138(8) Uani 0.2 1 d D U P C -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Pd2 Pd1 Pd4 60.235(18) . .
C44 Pd1 Pd2 73.1(2) . .
C44 Pd1 Pd4 94.8(2) . .
C44 Pd1 C88 164.2(3) . .
C44 Pd1 S4 94.1(2) . 12
C54 Pd1 Pd2 95.0(2) . .
C54 Pd1 Pd4 80.5(2) . .
C54 Pd1 C44 36.74(11) . .
C54 Pd1 C83 175.7(3) . .
C54 Pd1 C88 140.9(3) . .
C54 Pd1 S4 90.0(2) . 12
C83 Pd1 Pd2 82.5(3) . .
C83 Pd1 Pd4 95.1(2) . .
C83 Pd1 C44 144.4(4) . .
C83 Pd1 C88 36.3(3) . .
C83 Pd1 S4 93.9(3) . 12
C88 Pd1 Pd2 93.45(19) . .
C88 Pd1 Pd4 70.9(2) . .
C88 Pd1 S4 101.7(2) . 12
S4 Pd1 Pd2 149.16(5) 12 .
S4 Pd1 Pd4 150.38(4) 12 .
Pd1 Pd2 Pd4 59.941(18) . .
C61 Pd2 Pd1 94.7(2) . .
C61 Pd2 Pd4 66.0(3) . .
C61 Pd2 C98 60.5(4) . .
C61 Pd2 S5 103.6(2) . 12
C78 Pd2 Pd1 93.4(2) . .
C78 Pd2 Pd4 81.0(2) . .
C78 Pd2 C61 135.6(4) . .
C78 Pd2 C79 36.43(12) . .
C78 Pd2 C98 154.4(4) . .
C78 Pd2 S5 89.4(2) . 12
C79 Pd2 Pd1 70.76(19) . .
C79 Pd2 Pd4 93.9(2) . .
C79 Pd2 C61 159.5(3) . .
C79 Pd2 C98 120.3(4) . .
C79 Pd2 S5 95.63(19) . 12
C86 Pd2 Pd1 90.9(3) . .
C86 Pd2 Pd4 92.5(3) . .
C86 Pd2 C61 33.8(4) . .
C86 Pd2 C78 169.1(5) . .
C86 Pd2 C79 153.9(5) . .
C86 Pd2 C98 33.9(4) . .
C86 Pd2 S5 91.8(2) . 12
C98 Pd2 Pd1 62.7(3) . .
C98 Pd2 Pd4 93.3(2) . .
S5 Pd2 Pd1 150.79(5) 12 .
S5 Pd2 Pd4 148.84(5) 12 .
S5 Pd2 C98 107.1(3) 12 .
Pd5 Pd3 Pd6 59.45(2) . .
S3 Pd3 Pd5 151.15(7) . .
S3 Pd3 Pd6 148.94(7) . .
C75 Pd3 Pd5 93.0(3) . .
C75 Pd3 Pd6 91.7(3) . .
C75 Pd3 S3 91.2(3) . .
C75 Pd3 C80 33.1(3) . .
C75 Pd3 C81 32.9(3) . .
C75 Pd3 C94 161.3(4) . .
C75 Pd3 C95 160.2(5) . .
C80 Pd3 Pd5 93.4(2) . .
C80 Pd3 Pd6 64.0(3) . .
C80 Pd3 S3 105.4(2) . .
C80 Pd3 C81 58.8(3) . .
C81 Pd3 Pd5 67.1(2) . .
C81 Pd3 Pd6 94.9(2) . .
C81 Pd3 S3 104.0(2) . .
C94 Pd3 Pd5 75.0(3) . .
C94 Pd3 Pd6 94.3(3) . .
C94 Pd3 S3 92.8(3) . .
C94 Pd3 C80 158.3(4) . .
C94 Pd3 C81 128.7(4) . .
C95 Pd3 Pd5 93.5(3) . .
C95 Pd3 Pd6 75.7(3) . .
C95 Pd3 S3 92.0(3) . .
C95 Pd3 C80 127.7(4) . .
C95 Pd3 C81 160.5(3) . .
C95 Pd3 C94 37.7(4) . .
Pd1 Pd4 Pd2 59.824(18) . .
S1 Pd4 Pd1 137.95(4) . .
S1 Pd4 Pd2 162.22(5) . .
S1 Pd4 C67 110.1(2) . .
S1 Pd4 C89 96.52(18) . .
C67 Pd4 Pd1 92.2(2) . .
C67 Pd4 Pd2 62.71(19) . .
C67 Pd4 C89 59.6(2) . .
C73 Pd4 Pd1 73.0(2) . .
C73 Pd4 Pd2 93.3(2) . .
C73 Pd4 S1 93.1(2) . .
C73 Pd4 C67 156.0(3) . .
C73 Pd4 C89 125.2(3) . .
C77 Pd4 Pd1 91.2(2) . .
C77 Pd4 Pd2 90.7(2) . .
C77 Pd4 S1 89.2(2) . .
C77 Pd4 C67 33.78(13) . .
C77 Pd4 C73 158.7(3) . .
C77 Pd4 C89 33.63(12) . .
C89 Pd4 Pd1 64.09(18) . .
C89 Pd4 Pd2 93.24(17) . .
C93 Pd4 Pd1 95.1(2) . .
C93 Pd4 Pd2 78.2(3) . .
C93 Pd4 S1 97.1(3) . .
C93 Pd4 C67 129.1(3) . .
C93 Pd4 C73 37.9(3) . .
C93 Pd4 C77 162.2(3) . .
C93 Pd4 C89 158.8(3) . .
Pd6 Pd5 Pd3 60.62(2) . .
S2 Pd5 Pd3 139.63(5) . .
S2 Pd5 Pd6 159.53(5) . .
C13 Pd5 Pd3 94.9(2) . .
C13 Pd5 Pd6 75.96(19) . .
C13 Pd5 S2 100.9(2) . .
C13 Pd5 C53 37.4(3) . .
C13 Pd5 C103 164.7(3) . .
C53 Pd5 Pd3 76.6(2) . .
C53 Pd5 Pd6 95.0(2) . .
C53 Pd5 S2 94.0(2) . .
C53 Pd5 C103 133.9(3) . .
C84 Pd5 Pd3 94.8(2) . .
C84 Pd5 Pd6 85.6(2) . .
C84 Pd5 S2 88.8(2) . .
C84 Pd5 C13 151.4(3) . .
C84 Pd5 C53 169.7(3) . .
C84 Pd5 C103 35.9(3) . .
C103 Pd5 Pd3 69.8(2) . .
C103 Pd5 Pd6 95.0(2) . .
C103 Pd5 S2 91.9(2) . .
Pd5 Pd6 Pd3 59.93(2) . .
C47 Pd6 Pd3 94.3(2) . .
C47 Pd6 Pd5 69.0(2) . .
C47 Pd6 C72 158.8(3) . .
C47 Pd6 C96 115.5(3) . .
C47 Pd6 S6 98.4(2) . 12
C48 Pd6 Pd3 93.0(3) . .
C48 Pd6 Pd5 87.8(3) . .
C48 Pd6 C47 147.6(4) . .
C48 Pd6 C69 172.2(4) . .
C48 Pd6 C72 34.7(4) . .
C48 Pd6 C96 32.7(3) . .
C48 Pd6 S6 87.3(3) . 12
C69 Pd6 Pd3 81.4(3) . .
C69 Pd6 Pd5 94.0(2) . .
C69 Pd6 C47 39.1(3) . .
C69 Pd6 C72 137.5(4) . .
C69 Pd6 C96 152.0(3) . .
C69 Pd6 S6 95.6(3) . 12
C72 Pd6 Pd3 66.3(3) . .
C72 Pd6 Pd5 92.9(2) . .
C72 Pd6 C96 59.7(3) . .
C72 Pd6 S6 102.7(3) . 12
C96 Pd6 Pd3 91.8(2) . .
C96 Pd6 Pd5 59.7(2) . .
S6 Pd6 Pd3 155.73(6) 12 .
S6 Pd6 Pd5 144.24(6) 12 .
S6 Pd6 C96 101.2(2) 12 .
C31 S1 Pd4 109.7(2) . .
C9 S2 Pd5 109.44(19) . .
C22 S3 Pd3 106.0(2) . .
C9 N1 C33 123.8(5) . .
C9 N1 C58 109.7(5) . .
C58 N1 C33 126.4(5) . .
C21 C1 C6 121.2(6) . .
C7 N2 C49 124.1(5) . .
C9 N2 C7 110.1(5) . .
C9 N2 C49 124.7(5) . .
C85 N3 C37 124.6(5) . .
C110 N3 C37 125.7(5) . .
C110 N3 C85 109.7(5) . .
C22 N4 C59 125.3(7) . .
C22 N4 C82 110.5(6) . .
C82 N4 C59 124.0(8) . .
C45 C2 C20 121.6(5) . .
C52 C2 C20 121.0(5) . .
C52 C2 C45 117.3(5) . .
C35 N5 C41 125.4(5) . .
C35 N5 C57 109.6(6) . .
C57 N5 C41 124.6(6) . .
C40 C3 C51 122.1(6) . .
C10 C4 C12 122.0(5) . .
C25 C4 C10 117.8(5) . .
C25 C4 C12 120.1(5) . .
C28 C5 N7 120.6(5) . .
C36 C5 N7 119.0(6) . .
C36 C5 C28 120.3(6) . .
C1 C6 C40 122.3(5) . .
C1 C6 C64 118.0(6) . .
C64 C6 C40 119.5(6) . .
C58 C7 N2 106.9(6) . .
C19 C8 C29 121.1(5) . .
C19 C8 C30 117.3(6) . .
C30 C8 C29 121.5(5) . .
N1 C9 S2 124.2(4) . .
N2 C9 S2 129.6(4) . .
N2 C9 N1 106.1(5) . .
C31 N6 C56 126.4(6) . .
C31 N6 C60 110.3(6) . .
C60 N6 C56 123.2(6) . .
C31 N7 C5 126.4(5) . .
C31 N7 C63 110.1(5) . .
C63 N7 C5 123.4(5) . .
C29 C10 C4 121.2(5) . .
C15 C11 C26 117.5(6) . .
C15 C11 C51 120.5(6) . .
C26 C11 C51 121.9(6) . .
C39 C12 C4 120.3(5) . .
C46 C12 C4 122.0(6) . .
C46 C12 C39 117.7(6) . .
C47 C13 Pd5 105.6(5) . .
C53 C13 Pd5 71.7(4) . .
C53 C13 C47 127.8(8) . .
C50 C14 C17 120.8(6) . .
C50 C14 C68 118.6(6) . .
C68 C14 C17 120.5(6) . .
C11 C15 C74 122.9(6) . .
C20 C16 C29 121.0(5) . .
C18 C17 C14 122.5(5) . .
C55 C17 C14 119.4(6) . .
C55 C17 C18 117.9(6) . .
C51 C18 C17 121.3(5) . .
C32 C19 C8 122.0(6) . .
C16 C20 C2 121.8(5) . .
C25 C20 C2 119.0(5) . .
C25 C20 C16 119.2(5) . .
C1 C21 C49 119.1(6) . .
N4 C22 S3 129.6(6) . .
N4 C22 N9 104.9(8) . .
N9 C22 S3 125.4(8) . .
C30 C23 C37 120.2(6) . .
C59 C24 C46 120.6(6) . .
C20 C25 C4 121.9(5) . .
C35 N8 C65 110.3(6) . .
C35 N8 C87 125.1(6) . .
C65 N8 C87 124.1(6) . .
C27 C26 C11 120.3(6) . .
C41 C27 C26 121.1(6) . .
C45 C28 C5 119.6(6) . .
C10 C29 C8 121.0(5) . .
C16 C29 C8 120.1(5) . .
C16 C29 C10 118.9(5) . .
C23 C30 C8 121.1(6) . .
N6 C31 S1 126.6(5) . .
N6 C31 N7 105.7(6) . .
N7 C31 S1 127.5(5) . .
C37 C32 C19 119.2(6) . .
N1 C33 C91 113.9(6) . .
N10 C34 N11 105.4(7) . .
N10 C34 S5 128.4(6) . .
N11 C34 S5 126.3(7) . .
N5 C35 S6 129.2(5) . .
N8 C35 N5 105.5(6) . .
N8 C35 S6 125.4(6) . .
C52 C36 C5 119.0(6) . .
C22 N9 C104 122.0(9) . .
C102 N9 C22 108.9(7) . .
C102 N9 C104 129.1(8) . .
C23 C37 N3 119.6(5) . .
C32 C37 N3 120.2(5) . .
C32 C37 C23 120.1(6) . .
C43 C38 N10 119.9(6) . .
C71 C38 C43 121.1(6) . .
C71 C38 N10 118.9(6) . .
C62 C39 C12 121.5(6) . .
C3 C40 C6 121.1(6) . .
C3 C40 C55 118.9(6) . .
C55 C40 C6 119.8(6) . .
C27 C41 N5 121.3(5) . .
C27 C41 C74 118.9(6) . .
C74 C41 N5 119.8(6) . .
C49 C42 C64 119.9(6) . .
C38 C43 C68 119.0(6) . .
C54 C44 Pd1 69.7(4) . .
C79 C44 Pd1 107.7(5) . .
C79 C44 C54 128.3(7) . .
C28 C45 C2 121.6(6) . .
C24 C46 C12 120.4(6) . .
C13 C47 Pd6 108.8(5) . .
C13 C47 C69 123.9(8) . .
C69 C47 Pd6 64.2(4) . .
C34 N10 C38 126.0(6) . .
C34 N10 C66 110.0(7) . .
C66 N10 C38 124.0(7) . .
C72 C48 Pd6 82.6(5) . .
C72 C48 C96 127.2(10) . .
C96 C48 Pd6 91.5(5) . .
C21 C49 N2 121.2(5) . .
C42 C49 N2 117.9(5) . .
C42 C49 C21 120.9(6) . .
C71 C50 C14 121.2(7) . .
C34 N11 C92 109.3(8) . .
C34 N11 C105 126.5(9) . .
C92 N11 C105 124.1(8) . .
C3 C51 C11 119.9(6) . .
C18 C51 C3 117.8(6) . .
C18 C51 C11 122.2(5) . .
C36 C52 C2 122.2(6) . .
C13 C53 Pd5 70.9(4) . .
C81 C53 Pd5 107.4(6) . .
C81 C53 C13 132.4(9) . .
C44 C54 Pd1 73.6(4) . .
C89 C54 Pd1 102.2(5) . .
C89 C54 C44 128.7(7) . .
C40 C55 C17 122.0(6) . .
N6 C56 C97 111.1(6) . .
C65 C57 N5 107.1(6) . .
C7 C58 N1 107.1(5) . .
C24 C59 N4 119.5(6) . .
C24 C59 C62 121.1(6) . .
C62 C59 N4 119.4(6) . .
C63 C60 N6 107.5(6) . .
C86 C61 Pd2 62.0(6) . .
C86 C61 C93 129.9(9) . .
C93 C61 Pd2 109.1(5) . .
C59 C62 C39 118.7(7) . .
C60 C63 N7 106.3(7) . .
C42 C64 C6 120.8(6) . .
C57 C65 N8 107.4(6) . .
C92 C66 N10 107.6(9) . .
C77 C67 Pd4 59.9(5) . .
C78 C67 Pd4 110.3(6) . .
C78 C67 C77 129.2(8) . .
C14 C68 C43 120.6(6) . .
C47 C69 Pd6 76.7(4) . .
C80 C69 Pd6 99.5(5) . .
C80 C69 C47 126.6(8) . .
C38 C71 C50 119.3(7) . .
C48 C72 Pd6 62.7(5) . .
C95 C72 Pd6 110.0(6) . .
C95 C72 C48 131.7(10) . .
C88 C73 Pd4 108.1(5) . .
C88 C73 C93 128.6(8) . .
C93 C73 Pd4 68.4(5) . .
C15 C74 C41 119.3(6) . .
C80 C75 Pd3 85.4(6) . .
C81 C75 Pd3 85.6(6) . .
C81 C75 C80 127.8(11) . .
C99 C76 C87 127.5(11) . .
C67 C77 Pd4 86.3(6) . .
C89 C77 Pd4 86.8(5) . .
C89 C77 C67 126.8(7) . .
C67 C78 Pd2 100.8(6) . .
C67 C78 C79 129.0(7) . .
C79 C78 Pd2 77.1(5) . .
C44 C79 Pd2 108.4(5) . .
C44 C79 C78 128.0(7) . .
C78 C79 Pd2 66.5(5) . .
C69 C80 Pd3 110.1(5) . .
C75 C80 Pd3 61.5(5) . .
C75 C80 C69 130.3(9) . .
C53 C81 Pd3 106.6(6) . .
C75 C81 Pd3 61.5(5) . .
C75 C81 C53 130.4(11) . .
C102 C82 N4 107.5(9) . .
C88 C83 Pd1 76.1(5) . .
C88 C83 C98 126.6(9) . .
C98 C83 Pd1 99.4(6) . .
C96 C84 Pd5 95.6(5) . .
C103 C84 Pd5 79.4(5) . .
C103 C84 C96 128.5(9) . .
C107 C85 N3 106.9(6) . .
C61 C86 Pd2 84.1(7) . .
C61 C86 C98 128.9(9) . .
C98 C86 Pd2 89.0(7) . .
N8 C87 C76 113.7(9) . .
C73 C88 Pd1 107.9(5) . .
C73 C88 C83 130.2(8) . .
C83 C88 Pd1 67.6(5) . .
C54 C89 Pd4 109.6(5) . .
C54 C89 C77 129.4(7) . .
C77 C89 Pd4 59.6(5) . .
C70 C91 C33 127.5(8) . .
C66 C92 N11 107.7(8) . .
C61 C93 Pd4 104.2(6) . .
C61 C93 C73 126.6(9) . .
C73 C93 Pd4 73.7(5) . .
C95 C94 Pd3 70.4(5) . .
C103 C94 Pd3 106.4(6) . .
C103 C94 C95 126.2(11) . .
C72 C95 Pd3 106.5(7) . .
C72 C95 C94 129.4(10) . .
C94 C95 Pd3 71.9(6) . .
C48 C96 Pd6 55.7(5) . .
C48 C96 C84 127.8(10) . .
C84 C96 Pd6 110.9(6) . .
C90 C97 C56 115.2(11) . .
C115 C97 C56 128.0(13) . .
C83 C98 Pd2 109.9(6) . .
C83 C98 C86 128.7(9) . .
C86 C98 Pd2 57.1(6) . .
C111 C100 C105 110.6(14) . .
C117 C101 C104 125.3(9) . .
C82 C102 N9 108.1(8) . .
C84 C103 Pd5 64.7(5) . .
C84 C103 C94 128.7(9) . .
C94 C103 Pd5 108.2(5) . .
C101 C104 N9 109.3(8) . .
C100 C105 N11 111.2(10) . .
F4 B1 F5 109.1(6) . .
F4 B1 F6 108.0(6) . .
F6 B1 F5 106.5(7) . .
F7 B1 F4 112.2(7) . .
F7 B1 F5 111.4(7) . .
F7 B1 F6 109.4(6) . .
F9 B2 F10 110.0(6) . .
F9 B2 F11 108.6(5) . .
F11 B2 F10 108.8(6) . .
F12 B2 F9 110.5(6) . .
F12 B2 F10 109.0(5) . .
F12 B2 F11 110.0(6) . .
C107 N12 C106 125.1(6) . .
C110 N12 C106 124.7(6) . .
C110 N12 C107 110.2(6) . .
N12 C106 C114 112.4(15) . .
C108 C106 N12 110.0(9) . .
C85 C107 N12 107.8(6) . .
C109 C108 C106 123.1(15) . .
N3 C110 S4 128.5(5) . .
N12 C110 N3 105.3(6) . .
N12 C110 S4 126.1(5) . .
C110 S4 Pd1 100.4(2) . 12
C34 S5 Pd2 106.7(2) . 12
C35 S6 Pd6 106.9(2) . 12
F13 B3 F18 159(3) . .
F13 B3 F19 112(2) . .
F14 B3 F13 112(2) . .
F14 B3 F15 115(2) . .
F14 B3 F16 104.6(19) . .
F14 B3 F18 86(2) . .
F14 B3 F19 7.1(19) . .
F15 B3 F13 107.8(19) . .
F15 B3 F18 53(3) . .
F15 B3 F19 120(3) . .
F16 B3 F13 110(2) . .
F16 B3 F15 108(2) . .
F16 B3 F18 74(3) . .
F16 B3 F19 98(2) . .
B5 B3 F13 146(4) . .
B5 B3 F14 66.2(14) . .
B5 B3 F15 103(4) . .
B5 B3 F16 45(3) . .
B5 B3 F18 51(2) . .
B5 B3 F19 61.6(19) . .
F17 B3 F13 70(4) . .
F17 B3 F14 132(4) . .
F17 B3 F15 109(4) . .
F17 B3 F16 42(4) . .
F17 B3 B5 87(4) . .
F17 B3 F18 107(3) . .
F17 B3 F19 125(4) . .
F19 B3 F18 87(2) . .
B3 F13 F17 41(2) . .
B5 F14 B3 44(2) . .
F1 B4 F3 116.7(12) . .
F1 B4 F8 97.0(11) . .
F2 B4 F1 112.3(11) . .
F2 B4 F3 119.1(12) . .
F2 B4 F8 100.4(12) . .
F3 B4 F8 107.1(12) . .
B3 F15 B5 31.5(17) . .
B3 F15 F18 76(3) . .
F18 F15 B5 45.2(17) . .
B3 F16 F20 111(3) . .
B5 F16 B3 47(3) . .
B5 F16 F20 66(4) . .
F17 F16 B3 45(3) . .
F17 F16 B5 91(4) . .
F17 F16 F20 147(5) . .
N13 C112 C113 175(2) . .
C116 C114 C106 129(3) . .
B3 B5 F14 70.2(14) . .
B3 B5 F15 45(2) . .
B3 B5 F16 88(4) . .
B3 B5 F17 45(2) . .
B3 B5 F18 94(3) . .
B3 B5 F19 78(2) . .
B3 B5 F20 153(3) . .
F14 B5 F15 91(2) . .
F14 B5 F17 105.7(18) . .
F14 B5 F18 105.3(19) . .
F14 B5 F19 9(2) . .
F14 B5 F20 114(2) . .
F16 B5 F14 140(5) . .
F16 B5 F15 97(3) . .
F16 B5 F17 43(4) . .
F16 B5 F18 109(5) . .
F16 B5 F19 138(5) . .
F16 B5 F20 72(4) . .
F17 B5 F15 71(2) . .
F17 B5 F19 109.1(18) . .
F18 B5 F15 49(2) . .
F18 B5 F17 110.8(18) . .
F18 B5 F19 111.2(18) . .
F18 B5 F20 109.1(18) . .
F19 B5 F15 100(3) . .
F20 B5 F15 152(3) . .
F20 B5 F17 111.4(18) . .
F20 B5 F19 105.2(18) . .
B3 F17 F13 69(3) . .
B3 F17 B5 48(3) . .
F16 F17 B3 93(4) . .
F16 F17 F13 155(4) . .
F16 F17 B5 46(3) . .
B5 F17 F13 113(2) . .
F15 F18 B3 50.7(16) . .
B5 F18 B3 35.6(17) . .
B5 F18 F15 86(2) . .
B5 F19 B3 40.8(18) . .
B5 F20 F16 42(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 Pd2 2.7770(7) .
Pd1 Pd4 2.7803(7) .
Pd1 C44 2.220(8) .
Pd1 C54 2.171(7) .
Pd1 C83 2.173(8) .
Pd1 C88 2.282(8) .
Pd1 S4 2.4651(18) 12
Pd2 Pd4 2.7886(7) .
Pd2 C61 2.403(10) .
Pd2 C78 2.138(8) .
Pd2 C79 2.272(8) .
Pd2 C86 2.134(10) .
Pd2 C98 2.541(12) .
Pd2 S5 2.4509(16) 12
Pd3 Pd5 2.7772(7) .
Pd3 Pd6 2.7963(9) .
Pd3 S3 2.466(2) .
Pd3 C75 2.158(9) .
Pd3 C80 2.447(8) .
Pd3 C81 2.449(9) .
Pd3 C94 2.211(9) .
Pd3 C95 2.191(10) .
Pd4 S1 2.4804(17) .
Pd4 C67 2.485(9) .
Pd4 C73 2.225(8) .
Pd4 C77 2.155(8) .
Pd4 C89 2.496(8) .
Pd4 C93 2.155(8) .
Pd5 Pd6 2.7634(8) .
Pd5 S2 2.4186(17) .
Pd5 C13 2.185(7) .
Pd5 C53 2.195(8) .
Pd5 C84 2.136(8) .
Pd5 C103 2.323(8) .
Pd6 C47 2.320(7) .
Pd6 C48 2.142(8) .
Pd6 C69 2.146(7) .
Pd6 C72 2.391(9) .
Pd6 C96 2.591(10) .
Pd6 S6 2.447(2) 12
S1 C31 1.722(7) .
S2 C9 1.704(6) .
S3 C22 1.727(10) .
N1 C9 1.344(7) .
N1 C33 1.462(8) .
N1 C58 1.381(8) .
C1 C6 1.393(9) .
C1 C21 1.379(8) .
N2 C7 1.377(7) .
N2 C9 1.339(7) .
N2 C49 1.443(7) .
N3 C37 1.431(8) .
N3 C85 1.384(8) .
N3 C110 1.366(8) .
N4 C22 1.320(11) .
N4 C59 1.429(9) .
N4 C82 1.422(10) .
C2 C20 1.486(8) .
C2 C45 1.391(8) .
C2 C52 1.383(9) .
N5 C35 1.368(9) .
N5 C41 1.425(8) .
N5 C57 1.387(8) .
C3 C40 1.370(9) .
C3 C51 1.408(8) .
C4 C10 1.406(8) .
C4 C12 1.473(8) .
C4 C25 1.397(8) .
C5 N7 1.438(8) .
C5 C28 1.385(9) .
C5 C36 1.376(9) .
C6 C40 1.485(8) .
C6 C64 1.398(9) .
C7 C58 1.336(8) .
C8 C19 1.394(8) .
C8 C29 1.499(8) .
C8 C30 1.402(8) .
N6 C31 1.342(8) .
N6 C56 1.476(9) .
N6 C60 1.374(9) .
N7 C31 1.352(8) .
N7 C63 1.385(9) .
C10 C29 1.399(8) .
C11 C15 1.370(9) .
C11 C26 1.391(8) .
C11 C51 1.480(9) .
C12 C39 1.406(9) .
C12 C46 1.402(8) .
C13 C47 1.412(10) .
C13 C53 1.404(11) .
C14 C17 1.483(9) .
C14 C50 1.388(9) .
C14 C68 1.393(9) .
C15 C74 1.379(10) .
C16 C20 1.389(8) .
C16 C29 1.395(8) .
C17 C18 1.406(9) .
C17 C55 1.400(8) .
C18 C51 1.405(9) .
C19 C32 1.383(9) .
C20 C25 1.386(8) .
C21 C49 1.386(8) .
C22 N9 1.405(9) .
C23 C30 1.375(9) .
C23 C37 1.385(8) .
C24 C46 1.382(9) .
C24 C59 1.370(10) .
N8 C35 1.337(8) .
N8 C65 1.389(9) .
N8 C87 1.441(10) .
C26 C27 1.390(9) .
C27 C41 1.375(9) .
C28 C45 1.364(8) .
C32 C37 1.382(9) .
C33 C91 1.472(7) .
C34 N10 1.344(10) .
C34 N11 1.358(10) .
C34 S5 1.706(8) .
C35 S6 1.706(7) .
C36 C52 1.370(9) .
N9 C102 1.392(12) .
N9 C104 1.487(12) .
C38 C43 1.382(10) .
C38 N10 1.441(9) .
C38 C71 1.377(10) .
C39 C62 1.392(10) .
C40 C55 1.386(9) .
C41 C74 1.387(9) .
C42 C49 1.367(9) .
C42 C64 1.376(9) .
C43 C68 1.398(9) .
C44 C54 1.384(3) .
C44 C79 1.384(3) .
C47 C69 1.504(13) .
N10 C66 1.376(10) .
C48 C72 1.373(14) .
C48 C96 1.402(14) .
C50 C71 1.386(10) .
N11 C92 1.378(13) .
N11 C105 1.462(13) .
C53 C81 1.350(12) .
C54 C89 1.384(3) .
C56 C97 1.478(8) .
C57 C65 1.327(10) .
C59 C62 1.380(10) .
C60 C63 1.346(10) .
C61 C86 1.345(16) .
C61 C93 1.404(14) .
C66 C92 1.314(13) .
C67 C77 1.384(3) .
C67 C78 1.385(3) .
C69 C80 1.471(14) .
C70 C91 1.278(8) .
C72 C95 1.315(15) .
C73 C88 1.386(12) .
C73 C93 1.424(12) .
C75 C80 1.342(12) .
C75 C81 1.334(11) .
C76 C87 1.488(9) .
C76 C99 1.337(9) .
C77 C89 1.384(3) .
C78 C79 1.384(3) .
C82 C102 1.302(12) .
C83 C88 1.390(13) .
C83 C98 1.406(16) .
C84 C96 1.406(13) .
C84 C103 1.387(13) .
C85 C107 1.338(10) .
C86 C98 1.417(17) .
C90 C97 1.320(9) .
C94 C95 1.423(16) .
C94 C103 1.411(14) .
C97 C115 1.329(18) .
F1 B4 1.353(8) .
F2 B4 1.349(8) .
F3 B4 1.361(8) .
C100 C105 1.427(9) .
C100 C111 1.351(9) .
C101 C104 1.485(8) .
C101 C117 1.463(15) .
F4 B1 1.366(9) .
F5 B1 1.394(9) .
F6 B1 1.377(10) .
F7 B1 1.345(9) .
F8 B4 1.364(8) .
F9 B2 1.383(9) .
F10 B2 1.395(8) .
F11 B2 1.386(9) .
F12 B2 1.381(8) .
N12 C106 1.487(10) .
N12 C107 1.374(10) .
N12 C110 1.350(8) .
C106 C108 1.463(9) .
C106 C114 1.518(19) .
C108 C109 1.317(9) .
C110 S4 1.704(7) .
B3 F13 1.349(9) .
B3 F14 1.349(9) .
B3 F15 1.347(9) .
B3 F16 1.347(10) .
B3 B5 0.99(4) .
B3 F17 0.95(4) .
B3 F18 1.69(5) .
B3 F19 1.48(4) .
F13 F17 1.36(6) .
F14 B5 1.312(17) .
F15 B5 1.84(5) .
F15 F18 1.39(7) .
F16 B5 0.95(5) .
F16 F17 0.90(6) .
F16 F20 1.37(6) .
N13 C112 1.141(16) .
C112 C113 1.42(2) .
C114 C116 1.30(4) .
B5 F17 1.327(14) .
B5 F18 1.311(14) .
B5 F19 1.330(13) .
B5 F20 1.315(14) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.534 0.543 -0.001 350 87 ' '
2 0.333 0.666 -0.083 3685 1001 ' '
3 0.667 0.333 0.083 3950 1103 ' '
4 0.087 0.753 0.083 79 3 ' '
5 0.247 0.333 0.083 79 3 ' '
6 0.667 0.913 0.083 79 3 ' '
7 0.333 0.667 0.167 351 92 ' '
8 0.000 0.000 0.250 3996 1133 ' '
9 0.000 0.420 0.250 79 3 ' '
10 0.420 1.000 0.250 79 3 ' '
11 0.580 0.580 0.250 79 3 ' '
12 0.667 0.333 0.333 351 92 ' '
13 0.333 0.667 0.417 3994 1132 ' '
14 0.333 0.247 0.417 79 3 ' '
15 0.753 0.087 0.417 79 3 ' '
16 0.913 0.667 0.417 79 3 ' '
17 0.000 0.000 0.500 353 92 ' '
18 0.667 0.333 0.583 3995 1133 ' '
19 0.087 0.333 0.583 79 3 ' '
20 0.247 0.913 0.583 78 3 ' '
21 0.667 0.753 0.583 79 3 ' '
22 0.333 0.667 0.667 351 92 ' '
23 0.000 0.000 0.750 3996 1133 ' '
24 0.000 0.580 0.750 79 3 ' '
25 0.420 0.420 0.750 79 3 ' '
26 0.580 1.000 0.750 79 3 ' '
27 0.667 0.333 0.833 351 92 ' '
28 0.333 0.086 0.917 80 3 ' '
29 0.754 0.667 0.917 80 2 ' '
30 0.913 0.246 0.917 79 3 ' '
