#------------------------------------------------------------------------------
#$Date: 2024-05-05 04:08:21 +0300 (Sun, 05 May 2024) $
#$Revision: 291540 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/28/7132838.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_7132838
loop_
_publ_author_name
'Fujita, Masaki'
'Haketa, Yohei'
'Seki, Shu'
'Maeda, Hiromitsu'
_publ_section_title
;
 Substitution-pattern- and counteranion-dependent ion-pairing assemblies
 of heteroporphyrin-based π-electronic cations.
;
_journal_issue                   31
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4190
_journal_page_last               4193
_journal_paper_doi               10.1039/d4cc00806e
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C44 H28 N3 Pd S, F6 P, 2(C H2 Cl2)'
_chemical_formula_sum            'C46 H32 Cl4 F6 N3 P Pd S'
_chemical_formula_weight         1051.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-07-07 deposited with the CCDC.	2024-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.479(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7700(11)
_cell_length_b                   16.0819(18)
_cell_length_c                   19.035(2)
_cell_measurement_reflns_used    43483
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      29.196
_cell_measurement_theta_min      2.218
_cell_volume                     4215.1(7)
_computing_cell_refinement       'Rapid Auto(Rigaku)'
_computing_data_collection       'Rapid Auto(Rigaku)'
_computing_data_reduction        'Rapid Auto(Rigaku)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'DECTRIS EIGER X 1M'
_diffrn_measurement_method       'Shutterless ω scans'
_diffrn_radiation_monochromator  'Si(111) Channel Cut'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.80977
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43483
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        29.069
_diffrn_reflns_theta_max         29.196
_diffrn_reflns_theta_min         2.218
_diffrn_source                   'synchrotron radiation SPring-8 BL40XU'
_exptl_absorpt_coefficient_mu    1.098
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (T.Higashi, 2001)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
The unit cell contains 2 CH2Cl2 molecules which have been treated
 as a diffuse contribution to the overall scattering without specific atom
 positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         7692
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.678
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0374P)²+20.8973P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1456
_refine_ls_wR_factor_ref         0.1490
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7079
_reflns_number_total             7692
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc00806e2.cif
_cod_data_source_block           mf-28-1_sqd
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7132834--7132840.cif.
;
_cod_original_cell_volume        4215.1(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7132838
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.734
_shelx_estimated_absorpt_t_max   0.947
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
N1 N 0.4300(8) 0.6203(7) 0.4069(6) 0.034(3) Uani 0.434(3) 1 d . . P A 1
S1 S 0.44395(13) 0.57186(18) 0.40991(10) 0.0216(5) Uani 0.566(3) 1 d . . P A 2
N2 N 0.3432(3) 0.6239(4) 0.6113(3) 0.0223(11) Uani 0.734(3) 1 d . . P A 3
S2 S 0.3360(3) 0.5683(3) 0.6077(2) 0.0237(11) Uani 0.266(3) 1 d . . P A 4
N3 N 0.5290(3) 0.6152(3) 0.5431(2) 0.0199(9) Uani 0.832(3) 1 d . . P A 5
S3 S 0.5267(4) 0.6740(5) 0.5453(4) 0.0232(17) Uani 0.168(3) 1 d . . P A 6
N4 N 0.2499(3) 0.6059(2) 0.4747(2) 0.0255(8) Uani 1 1 d . . . . .
C33 C 0.5602(3) 0.6097(4) 0.6133(3) 0.0370(13) Uani 1 1 d . . . . .
C34 C 0.5026(3) 0.6174(3) 0.6733(3) 0.0312(11) Uani 1 1 d . . . . .
C35 C 0.5503(3) 0.6152(3) 0.7436(2) 0.0265(10) Uani 1 1 d . . . . .
C36 C 0.6277(3) 0.6673(3) 0.7573(3) 0.0334(11) Uani 1 1 d . . . . .
H36 H 0.6496 0.7051 0.7225 0.040 Uiso 1 1 calc R U . . .
C37 C 0.6732(4) 0.6638(4) 0.8221(3) 0.0467(15) Uani 1 1 d . . . . .
H37 H 0.7269 0.6991 0.8322 0.056 Uiso 1 1 calc R U . . .
C38 C 0.6396(5) 0.6077(4) 0.8734(3) 0.0520(17) Uani 1 1 d . . . . .
H38 H 0.6706 0.6057 0.9182 0.062 Uiso 1 1 calc R U . . .
C39 C 0.5638(4) 0.5569(4) 0.8596(3) 0.0399(13) Uani 1 1 d . . . . .
H39 H 0.5416 0.5193 0.8945 0.048 Uiso 1 1 calc R U . . .
C40 C 0.5183(3) 0.5596(3) 0.7943(2) 0.0305(10) Uani 1 1 d . . . . .
H40 H 0.4653 0.5236 0.7843 0.037 Uiso 1 1 calc R U . . .
C41 C 0.4017(3) 0.6264(3) 0.6718(3) 0.0326(11) Uani 1 1 d . . . . .
C42 C 0.3408(3) 0.6490(3) 0.7284(3) 0.0307(11) Uani 1 1 d . . . . .
H42 H 0.3617 0.6606 0.7751 0.037 Uiso 1 1 calc R U . . .
C43 C 0.2473(3) 0.6515(3) 0.7046(3) 0.0324(11) Uani 1 1 d . . . . .
H43 H 0.1925 0.6659 0.7321 0.039 Uiso 1 1 calc R U . . .
C44 C 0.2444(4) 0.6294(3) 0.6324(3) 0.0384(12) Uani 1 1 d . . . . .
Pd1 Pd 0.38878(2) 0.61069(2) 0.51036(2) 0.02231(13) Uani 1 1 d . . . . .
P1 P 0.67798(16) 0.61052(10) 0.10659(9) 0.0557(5) Uani 1 1 d . . . . .
F1 F 0.5749(3) 0.6220(3) 0.1446(2) 0.0743(12) Uani 1 1 d . . . . .
F2 F 0.7225(3) 0.6712(3) 0.1633(2) 0.0749(12) Uani 1 1 d . . . . .
F3 F 0.6977(4) 0.5332(3) 0.1552(3) 0.0884(15) Uani 1 1 d . . . . .
F4 F 0.7774(5) 0.6012(4) 0.0690(4) 0.138(3) Uani 1 1 d . . . . .
F5 F 0.6242(5) 0.5541(3) 0.0513(3) 0.112(2) Uani 1 1 d . . . . .
F6 F 0.6546(4) 0.6889(3) 0.0590(2) 0.0874(15) Uani 1 1 d . . . . .
C1 C 0.0635(6) 0.6405(5) 0.6121(4) 0.0308(12) Uiso 0.664(11) 1 d G . P B 9
C2 C 0.0287(5) 0.5997(5) 0.6712(3) 0.0308(12) Uiso 0.664(11) 1 d G . P B 9
H2 H 0.0676 0.5571 0.6915 0.037 Uiso 0.664(11) 1 calc R U P B 9
C3 C -0.0614(6) 0.6180(5) 0.7025(4) 0.0308(12) Uiso 0.664(11) 1 d G . P B 9
H3 H -0.0841 0.5901 0.7432 0.037 Uiso 0.664(11) 1 calc R U P B 9
C4 C -0.1153(6) 0.6818(5) 0.6680(5) 0.0308(12) Uiso 0.664(11) 1 d G . P B 9
H4 H -0.1762 0.6974 0.6871 0.037 Uiso 0.664(11) 1 calc R U P B 9
C5 C -0.0831(5) 0.7235(5) 0.6067(4) 0.0308(12) Uiso 0.664(11) 1 d G . P B 9
H5 H -0.1218 0.7649 0.5845 0.037 Uiso 0.664(11) 1 calc R U P B 9
C6 C 0.0055(6) 0.7020(5) 0.5809(4) 0.0308(12) Uiso 0.664(11) 1 d G . P B 9
H6 H 0.0286 0.7297 0.5402 0.037 Uiso 0.664(11) 1 calc R U P B 9
C53 C 0.0673(12) 0.6207(10) 0.6321(8) 0.034(2) Uiso 0.336(11) 1 d G . P B 10
C54 C 0.0537(13) 0.5722(11) 0.6917(9) 0.034(2) Uiso 0.336(11) 1 d G . P B 10
H76 H 0.1038 0.5360 0.7075 0.041 Uiso 0.336(11) 1 calc R U P B 10
C55 C -0.0320(11) 0.5765(10) 0.7276(8) 0.034(2) Uiso 0.336(11) 1 d G . P B 10
H77 H -0.0485 0.5442 0.7675 0.041 Uiso 0.336(11) 1 calc R U P B 10
C56 C -0.0990(13) 0.6445(12) 0.6914(9) 0.034(2) Uiso 0.336(11) 1 d G . P B 10
H78 H -0.1570 0.6549 0.7166 0.041 Uiso 0.336(11) 1 calc R U P B 10
C57 C -0.0919(12) 0.6888(11) 0.6353(10) 0.034(2) Uiso 0.336(11) 1 d G . P B 10
H79 H -0.1394 0.7259 0.6170 0.041 Uiso 0.336(11) 1 calc R U P B 10
C58 C 0.0006(12) 0.6715(11) 0.6060(9) 0.034(2) Uiso 0.336(11) 1 d G . P B 10
H80 H 0.0160 0.6992 0.5634 0.041 Uiso 0.336(11) 1 calc R U P B 10
C7 C 0.1634(4) 0.6205(3) 0.5881(3) 0.0363(12) Uani 1 1 d . . . . .
C8 C 0.1677(3) 0.6024(3) 0.5156(3) 0.0265(10) Uani 1 1 d . . . . .
C9 C 0.0859(3) 0.5825(3) 0.4730(3) 0.0317(11) Uani 1 1 d . . . . .
H70 H 0.0211 0.5757 0.4887 0.038 Uiso 1 1 calc R U . . .
C10 C 0.1166(3) 0.5751(3) 0.4068(3) 0.0270(10) Uani 1 1 d . . . . .
H45 H 0.0778 0.5606 0.3671 0.032 Uiso 1 1 calc R U . . .
C11 C 0.2188(3) 0.5931(3) 0.4067(3) 0.0253(10) Uani 1 1 d . . . . .
C12 C 0.2741(3) 0.6024(3) 0.3448(3) 0.0266(10) Uani 1 1 d . . . . .
C13 C 0.2188(3) 0.6052(3) 0.2771(3) 0.0269(10) Uani 1 1 d . . . . .
C14 C 0.1451(3) 0.6631(3) 0.2679(3) 0.0380(12) Uani 1 1 d . . . . .
H46 H 0.1330 0.7028 0.3038 0.046 Uiso 1 1 calc R U . . .
C15 C 0.0891(4) 0.6641(4) 0.2078(3) 0.0455(15) Uani 1 1 d . . . . .
H47 H 0.0380 0.7033 0.2024 0.055 Uiso 1 1 calc R U . . .
C16 C 0.1084(4) 0.6072(4) 0.1554(3) 0.0485(16) Uani 1 1 d . . . . .
H48 H 0.0705 0.6078 0.1134 0.058 Uiso 1 1 calc R U . . .
C17 C 0.1829(4) 0.5490(4) 0.1631(3) 0.0457(14) Uani 1 1 d . . . . .
H49 H 0.1950 0.5095 0.1272 0.055 Uiso 1 1 calc R U . . .
C18 C 0.2388(3) 0.5496(3) 0.2239(3) 0.0325(11) Uani 1 1 d . . . . .
H50 H 0.2912 0.5115 0.2290 0.039 Uiso 1 1 calc R U . . .
C19 C 0.3741(3) 0.6124(3) 0.3432(3) 0.0330(11) Uani 1 1 d . . . . .
C20 C 0.4360(3) 0.6372(3) 0.2894(2) 0.0255(9) Uani 1 1 d . . . . .
H51 H 0.4152 0.6474 0.2425 0.031 Uiso 1 1 calc R U . . .
C21 C 0.5302(3) 0.6452(3) 0.3119(2) 0.0237(9) Uani 1 1 d . . . . .
H52 H 0.5825 0.6617 0.2828 0.028 Uiso 1 1 calc R U . . .
C22 C 0.5397(4) 0.6256(3) 0.3845(2) 0.0327(11) Uani 1 1 d . . . . .
C23 C 0.6200(3) 0.6263(3) 0.4287(2) 0.0242(9) Uani 1 1 d . . . . .
C24 C 0.7207(11) 0.6472(8) 0.4018(8) 0.033(3) Uani 0.725(15) 1 d . . P C 7
C25 C 0.7561(6) 0.6146(6) 0.3405(4) 0.038(2) Uani 0.725(15) 1 d . . P C 7
H53 H 0.7195 0.5735 0.3161 0.045 Uiso 0.725(15) 1 calc R U P C 7
C26 C 0.8441(7) 0.6403(8) 0.3136(5) 0.049(3) Uani 0.725(15) 1 d . . P C 7
H54 H 0.8667 0.6188 0.2702 0.059 Uiso 0.725(15) 1 calc R U P C 7
C27 C 0.8998(5) 0.6989(7) 0.3514(4) 0.050(3) Uani 0.725(15) 1 d . . P C 7
H55 H 0.9611 0.7158 0.3340 0.060 Uiso 0.725(15) 1 calc R U P C 7
C28 C 0.8663(5) 0.7318(6) 0.4128(4) 0.037(2) Uani 0.725(15) 1 d . . P C 7
H56 H 0.9042 0.7713 0.4381 0.044 Uiso 0.725(15) 1 calc R U P C 7
C29 C 0.7758(6) 0.7067(5) 0.4383(4) 0.0281(18) Uani 0.725(15) 1 d . . P C 7
H57 H 0.7516 0.7302 0.4804 0.034 Uiso 0.725(15) 1 calc R U P C 7
C47 C 0.710(4) 0.629(4) 0.394(3) 0.052(5) Uani 0.275(15) 1 d . . P C 8
C48 C 0.7226(17) 0.576(2) 0.3325(14) 0.052(5) Uani 0.275(15) 1 d . . P C 8
H71 H 0.6723 0.5393 0.3170 0.062 Uiso 0.275(15) 1 calc R U P C 8
C49 C 0.8091(15) 0.580(2) 0.2983(14) 0.052(5) Uani 0.275(15) 1 d . . P C 8
H72 H 0.8195 0.5472 0.2575 0.062 Uiso 0.275(15) 1 calc R U P C 8
C50 C 0.883(2) 0.632(2) 0.3234(17) 0.052(5) Uani 0.275(15) 1 d . . P C 8
H73 H 0.9412 0.6368 0.2977 0.062 Uiso 0.275(15) 1 calc R U P C 8
C51 C 0.8727(17) 0.679(2) 0.3845(16) 0.052(5) Uani 0.275(15) 1 d . . P C 8
H74 H 0.9242 0.7102 0.4045 0.062 Uiso 0.275(15) 1 calc R U P C 8
C52 C 0.784(2) 0.674(2) 0.4129(17) 0.052(5) Uani 0.275(15) 1 d . . P C 8
H75 H 0.7739 0.7097 0.4522 0.062 Uiso 0.275(15) 1 calc R U P C 8
C30 C 0.6137(3) 0.6144(3) 0.5021(2) 0.0279(10) Uani 1 1 d . . . . .
C31 C 0.6943(3) 0.5976(3) 0.5481(2) 0.0222(9) Uani 1 1 d . . . . .
H63 H 0.7596 0.5896 0.5338 0.027 Uiso 1 1 calc R U . . .
C32 C 0.6630(3) 0.5950(3) 0.6140(2) 0.0264(10) Uani 1 1 d . . . . .
H64 H 0.7020 0.5851 0.6546 0.032 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0035 0.0022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0065 0.0044 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.8978 1.2764 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1393 0.1608 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1151 0.1231 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0192 0.0137 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
C19 N1 C22 106.6(7) . . ?
C19 N1 Pd1 130.6(7) . . ?
C22 N1 Pd1 122.3(7) . . ?
C22 S1 C19 91.6(3) . . ?
C22 S1 Pd1 113.3(2) . . ?
C19 S1 Pd1 110.3(2) . . ?
C41 N2 C44 108.2(5) . . ?
C41 N2 Pd1 126.8(3) . . ?
C44 N2 Pd1 125.0(4) . . ?
C44 S2 C41 83.1(3) . . ?
C44 S2 Pd1 108.9(3) . . ?
C41 S2 Pd1 104.8(3) . . ?
C33 N3 C30 106.2(4) . . ?
C33 N3 Pd1 125.0(3) . . ?
C30 N3 Pd1 128.4(3) . . ?
C33 S3 C30 81.0(4) . . ?
C33 S3 Pd1 99.8(4) . . ?
C30 S3 Pd1 101.1(4) . . ?
C11 N4 C8 105.9(4) . . ?
C11 N4 Pd1 127.4(3) . . ?
C8 N4 Pd1 126.1(3) . . ?
C34 C33 N3 126.9(4) . . ?
C34 C33 C32 124.8(5) . . ?
N3 C33 C32 108.3(4) . . ?
C34 C33 S3 114.2(4) . . ?
C32 C33 S3 111.4(4) . . ?
C41 C34 C33 124.2(5) . . ?
C41 C34 C35 116.9(4) . . ?
C33 C34 C35 118.9(4) . . ?
C36 C35 C40 120.6(5) . . ?
C36 C35 C34 119.4(4) . . ?
C40 C35 C34 120.0(4) . . ?
C35 C36 C37 119.2(5) . . ?
C35 C36 H36 120.4 . . ?
C37 C36 H36 120.4 . . ?
C36 C37 C38 119.7(5) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C39 C38 C37 120.7(5) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C38 C39 C40 119.9(5) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C39 C40 C35 119.9(5) . . ?
C39 C40 H40 120.1 . . ?
C35 C40 H40 120.1 . . ?
C34 C41 N2 125.4(5) . . ?
C34 C41 C42 127.3(5) . . ?
N2 C41 C42 107.0(4) . . ?
C34 C41 S2 117.4(4) . . ?
C42 C41 S2 110.8(4) . . ?
C43 C42 C41 108.6(4) . . ?
C43 C42 H42 125.7 . . ?
C41 C42 H42 125.7 . . ?
C42 C43 C44 109.5(4) . . ?
C42 C43 H43 125.3 . . ?
C44 C43 H43 125.3 . . ?
C7 C44 C43 128.7(5) . . ?
C7 C44 N2 125.6(5) . . ?
C43 C44 N2 105.6(5) . . ?
C7 C44 S2 111.7(4) . . ?
C43 C44 S2 113.9(4) . . ?
N4 Pd1 N3 178.32(16) . . ?
N4 Pd1 N2 91.30(18) . . ?
N4 Pd1 N1 87.1(3) . . ?
N4 Pd1 S2 87.17(16) . . ?
N4 Pd1 S1 91.75(12) . . ?
N4 Pd1 S3 155.3(2) . . ?
F4 P1 F5 92.7(4) . . ?
F4 P1 F3 92.6(3) . . ?
F5 P1 F3 90.9(3) . . ?
F4 P1 F2 92.1(4) . . ?
F5 P1 F2 174.7(3) . . ?
F3 P1 F2 91.3(3) . . ?
F4 P1 F6 89.4(3) . . ?
F5 P1 F6 89.1(3) . . ?
F3 P1 F6 178.0(3) . . ?
F2 P1 F6 88.6(2) . . ?
F4 P1 F1 178.8(3) . . ?
F5 P1 F1 87.4(3) . . ?
F3 P1 F1 88.5(3) . . ?
F2 P1 F1 87.7(2) . . ?
F6 P1 F1 89.4(3) . . ?
C2 C1 C6 118.5(7) . . ?
C2 C1 C7 118.2(6) . . ?
C6 C1 C7 123.2(6) . . ?
C3 C2 C1 123.6(8) . . ?
C3 C2 H2 118.0 . . ?
C1 C2 H2 118.2 . . ?
C2 C3 C4 114.3(7) . . ?
C2 C3 H3 122.8 . . ?
C4 C3 H3 122.8 . . ?
C5 C4 C3 123.6(8) . . ?
C5 C4 H4 118.2 . . ?
C3 C4 H4 118.2 . . ?
C6 C5 C4 117.6(8) . . ?
C6 C5 H5 121.2 . . ?
C4 C5 H5 121.2 . . ?
C5 C6 C1 122.3(8) . . ?
C5 C6 H6 118.8 . . ?
C1 C6 H6 118.8 . . ?
C54 C53 C58 123.7(16) . . ?
C54 C53 C7 123.6(13) . . ?
C58 C53 C7 112.7(11) . . ?
C55 C54 C53 120.1(16) . . ?
C55 C54 H76 119.6 . . ?
C53 C54 H76 120.0 . . ?
C54 C55 C56 108.6(14) . . ?
C54 C55 H77 125.7 . . ?
C56 C55 H77 125.7 . . ?
C55 C56 C57 134.0(17) . . ?
C55 C56 H78 113.0 . . ?
C57 C56 H78 113.0 . . ?
C58 C57 C56 107.0(16) . . ?
C58 C57 H79 126.5 . . ?
C56 C57 H79 126.5 . . ?
C57 C58 C53 126.4(17) . . ?
C57 C58 H80 116.8 . . ?
C53 C58 H80 116.8 . . ?
C44 C7 C8 124.7(5) . . ?
C44 C7 C1 121.7(5) . . ?
C8 C7 C1 113.1(5) . . ?
C44 C7 C53 110.3(7) . . ?
C8 C7 C53 124.4(7) . . ?
N4 C8 C7 125.8(4) . . ?
N4 C8 C9 109.7(4) . . ?
C7 C8 C9 124.4(4) . . ?
C10 C9 C8 107.7(4) . . ?
C10 C9 H70 126.2 . . ?
C8 C9 H70 126.2 . . ?
C9 C10 C11 107.4(4) . . ?
C9 C10 H45 126.3 . . ?
C11 C10 H45 126.3 . . ?
N4 C11 C12 127.0(4) . . ?
N4 C11 C10 109.1(4) . . ?
C12 C11 C10 123.8(4) . . ?
C19 C12 C11 124.8(4) . . ?
C19 C12 C13 118.5(4) . . ?
C11 C12 C13 116.6(4) . . ?
C18 C13 C14 119.4(5) . . ?
C18 C13 C12 120.7(4) . . ?
C14 C13 C12 119.8(5) . . ?
C15 C14 C13 121.2(6) . . ?
C15 C14 H46 119.4 . . ?
C13 C14 H46 119.4 . . ?
C14 C15 C16 118.9(5) . . ?
C14 C15 H47 120.5 . . ?
C16 C15 H47 120.5 . . ?
C15 C16 C17 120.9(5) . . ?
C15 C16 H48 119.6 . . ?
C17 C16 H48 119.6 . . ?
C18 C17 C16 119.2(6) . . ?
C18 C17 H49 120.4 . . ?
C16 C17 H49 120.4 . . ?
C13 C18 C17 120.3(5) . . ?
C13 C18 H50 119.8 . . ?
C17 C18 H50 119.8 . . ?
C12 C19 C20 131.4(4) . . ?
C12 C19 N1 121.1(6) . . ?
C20 C19 N1 105.6(6) . . ?
C12 C19 S1 119.3(4) . . ?
C20 C19 S1 108.0(3) . . ?
C21 C20 C19 112.3(4) . . ?
C21 C20 H51 123.9 . . ?
C19 C20 H51 123.9 . . ?
C20 C21 C22 111.3(4) . . ?
C20 C21 H52 124.3 . . ?
C22 C21 H52 124.3 . . ?
C23 C22 C21 131.0(5) . . ?
C23 C22 N1 126.8(6) . . ?
C21 C22 N1 101.2(6) . . ?
C23 C22 S1 117.5(4) . . ?
C21 C22 S1 109.4(4) . . ?
C22 C23 C47 115(2) . . ?
C22 C23 C30 123.0(4) . . ?
C47 C23 C30 122(2) . . ?
C22 C23 C24 121.5(7) . . ?
C30 C23 C24 115.3(7) . . ?
C25 C24 C29 119.1(12) . . ?
C25 C24 C23 122.2(10) . . ?
C29 C24 C23 118.5(10) . . ?
C24 C25 C26 121.3(10) . . ?
C24 C25 H53 119.4 . . ?
C26 C25 H53 119.4 . . ?
C25 C26 C27 119.0(8) . . ?
C25 C26 H54 120.5 . . ?
C27 C26 H54 120.5 . . ?
C28 C27 C26 120.7(7) . . ?
C28 C27 H55 119.7 . . ?
C26 C27 H55 119.7 . . ?
C27 C28 C29 119.5(8) . . ?
C27 C28 H56 120.3 . . ?
C29 C28 H56 120.3 . . ?
C28 C29 C24 120.4(9) . . ?
C28 C29 H57 119.8 . . ?
C24 C29 H57 119.8 . . ?
C52 C47 C23 126(5) . . ?
C52 C47 C48 117(5) . . ?
C23 C47 C48 117(4) . . ?
C49 C48 C47 117(3) . . ?
C49 C48 H71 121.4 . . ?
C47 C48 H71 121.4 . . ?
C48 C49 C50 120(3) . . ?
C48 C49 H72 120.0 . . ?
C50 C49 H72 120.0 . . ?
C51 C50 C49 122(3) . . ?
C51 C50 H73 118.9 . . ?
C49 C50 H73 118.9 . . ?
C52 C51 C50 114(3) . . ?
C52 C51 H74 123.0 . . ?
C50 C51 H74 123.0 . . ?
C47 C52 C51 129(4) . . ?
C47 C52 H75 115.4 . . ?
C51 C52 H75 115.4 . . ?
N3 C30 C23 127.2(4) . . ?
N3 C30 C31 107.8(4) . . ?
C23 C30 C31 125.1(4) . . ?
C23 C30 S3 116.1(4) . . ?
C31 C30 S3 110.3(4) . . ?
C32 C31 C30 109.0(4) . . ?
C32 C31 H63 125.5 . . ?
C30 C31 H63 125.5 . . ?
C31 C32 C33 108.2(4) . . ?
C31 C32 H64 125.9 . . ?
C33 C32 H64 125.9 . . ?
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
N1 C19 1.435(12) . ?
N1 C22 1.576(12) . ?
N1 Pd1 2.060(11) . ?
S1 C22 1.653(5) . ?
S1 C19 1.715(5) . ?
S1 Pd1 2.156(2) . ?
N2 C41 1.399(7) . ?
N2 C44 1.425(7) . ?
N2 Pd1 2.038(5) . ?
S2 C44 1.670(6) . ?
S2 C41 1.778(7) . ?
S2 Pd1 2.109(4) . ?
N3 C33 1.403(6) . ?
N3 C30 1.408(6) . ?
N3 Pd1 2.025(4) . ?
S3 C33 1.716(8) . ?
S3 C30 1.745(8) . ?
S3 Pd1 2.250(7) . ?
N4 C11 1.376(6) . ?
N4 C8 1.380(6) . ?
N4 Pd1 2.025(4) . ?
C33 C34 1.401(7) . ?
C33 C32 1.436(6) . ?
C34 C41 1.397(6) . ?
C34 C35 1.487(7) . ?
C35 C36 1.379(7) . ?
C35 C40 1.390(7) . ?
C36 C37 1.381(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.411(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.349(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.388(7) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.419(7) . ?
C42 C43 1.361(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.421(7) . ?
C43 H43 0.9500 . ?
C44 C7 1.400(8) . ?
P1 F4 1.558(5) . ?
P1 F5 1.571(5) . ?
P1 F3 1.572(4) . ?
P1 F2 1.576(4) . ?
P1 F6 1.583(4) . ?
P1 F1 1.610(5) . ?
C1 C2 1.3900 . ?
C1 C6 1.401(11) . ?
C1 C7 1.489(9) . ?
C2 C3 1.411(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.424(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.420(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.363(11) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C53 C54 1.3900 . ?
C53 C58 1.32(2) . ?
C53 C7 1.572(16) . ?
C54 C55 1.37(2) . ?
C54 H76 0.9500 . ?
C55 C56 1.58(2) . ?
C55 H77 0.9500 . ?
C56 C57 1.29(3) . ?
C56 H78 0.9500 . ?
C57 C58 1.42(2) . ?
C57 H79 0.9500 . ?
C58 H80 0.9500 . ?
C7 C8 1.411(7) . ?
C8 C9 1.419(6) . ?
C9 C10 1.337(7) . ?
C9 H70 0.9500 . ?
C10 C11 1.437(6) . ?
C10 H45 0.9500 . ?
C11 C12 1.416(7) . ?
C12 C19 1.388(6) . ?
C12 C13 1.492(6) . ?
C13 C18 1.382(7) . ?
C13 C14 1.388(7) . ?
C14 C15 1.375(8) . ?
C14 H46 0.9500 . ?
C15 C16 1.381(9) . ?
C15 H47 0.9500 . ?
C16 C17 1.396(8) . ?
C16 H48 0.9500 . ?
C17 C18 1.383(7) . ?
C17 H49 0.9500 . ?
C18 H50 0.9500 . ?
C19 C20 1.397(7) . ?
C20 C21 1.369(6) . ?
C20 H51 0.9500 . ?
C21 C22 1.422(6) . ?
C21 H52 0.9500 . ?
C22 C23 1.383(7) . ?
C23 C47 1.41(6) . ?
C23 C30 1.413(6) . ?
C23 C24 1.520(15) . ?
C24 C25 1.374(16) . ?
C24 C29 1.401(14) . ?
C25 C26 1.383(12) . ?
C25 H53 0.9500 . ?
C26 C27 1.408(16) . ?
C26 H54 0.9500 . ?
C27 C28 1.367(13) . ?
C27 H55 0.9500 . ?
C28 C29 1.400(10) . ?
C28 H56 0.9500 . ?
C29 H57 0.9500 . ?
C47 C52 1.30(6) . ?
C47 C48 1.47(6) . ?
C48 C49 1.36(3) . ?
C48 H71 0.9500 . ?
C49 C50 1.40(4) . ?
C49 H72 0.9500 . ?
C50 C51 1.39(5) . ?
C50 H73 0.9500 . ?
C51 C52 1.34(4) . ?
C51 H74 0.9500 . ?
C52 H75 0.9500 . ?
C30 C31 1.434(6) . ?
C31 C32 1.331(6) . ?
C31 H63 0.9500 . ?
C32 H64 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C30 N3 C33 C34 172.5(6) . . . . ?
Pd1 N3 C33 C34 -14.2(9) . . . . ?
C30 N3 C33 C32 -7.1(6) . . . . ?
Pd1 N3 C33 C32 166.1(4) . . . . ?
C30 S3 C33 C34 -172.3(5) . . . . ?
Pd1 S3 C33 C34 -72.5(5) . . . . ?
C30 S3 C33 C32 39.5(5) . . . . ?
Pd1 S3 C33 C32 139.4(4) . . . . ?
N3 C33 C34 C41 4.7(9) . . . . ?
C32 C33 C34 C41 -175.7(5) . . . . ?
S3 C33 C34 C41 41.0(8) . . . . ?
N3 C33 C34 C35 -176.0(5) . . . . ?
C32 C33 C34 C35 3.6(8) . . . . ?
S3 C33 C34 C35 -139.7(5) . . . . ?
C41 C34 C35 C36 -128.8(5) . . . . ?
C33 C34 C35 C36 51.9(7) . . . . ?
C41 C34 C35 C40 52.7(7) . . . . ?
C33 C34 C35 C40 -126.6(5) . . . . ?
C40 C35 C36 C37 -0.1(7) . . . . ?
C34 C35 C36 C37 -178.6(5) . . . . ?
C35 C36 C37 C38 -0.4(8) . . . . ?
C36 C37 C38 C39 0.4(8) . . . . ?
C37 C38 C39 C40 0.0(8) . . . . ?
C38 C39 C40 C35 -0.6(8) . . . . ?
C36 C35 C40 C39 0.6(7) . . . . ?
C34 C35 C40 C39 179.1(4) . . . . ?
C33 C34 C41 N2 4.1(9) . . . . ?
C35 C34 C41 N2 -175.2(5) . . . . ?
C33 C34 C41 C42 -167.9(5) . . . . ?
C35 C34 C41 C42 12.8(8) . . . . ?
C33 C34 C41 S2 38.3(7) . . . . ?
C35 C34 C41 S2 -141.0(4) . . . . ?
C44 N2 C41 C34 175.9(5) . . . . ?
Pd1 N2 C41 C34 -2.2(9) . . . . ?
C44 N2 C41 C42 -10.8(6) . . . . ?
Pd1 N2 C41 C42 171.2(4) . . . . ?
C44 S2 C41 C34 -168.7(5) . . . . ?
Pd1 S2 C41 C34 -61.0(5) . . . . ?
C44 S2 C41 C42 33.4(4) . . . . ?
Pd1 S2 C41 C42 141.1(4) . . . . ?
C34 C41 C42 C43 179.4(5) . . . . ?
N2 C41 C42 C43 6.2(6) . . . . ?
S2 C41 C42 C43 -25.4(6) . . . . ?
C41 C42 C43 C44 0.9(6) . . . . ?
C42 C43 C44 C7 177.0(6) . . . . ?
C42 C43 C44 N2 -7.4(6) . . . . ?
C42 C43 C44 S2 26.3(6) . . . . ?
C41 N2 C44 C7 -173.0(5) . . . . ?
Pd1 N2 C44 C7 5.1(9) . . . . ?
C41 N2 C44 C43 11.2(6) . . . . ?
Pd1 N2 C44 C43 -170.7(4) . . . . ?
C41 S2 C44 C7 170.8(5) . . . . ?
Pd1 S2 C44 C7 67.5(5) . . . . ?
C41 S2 C44 C43 -33.5(5) . . . . ?
Pd1 S2 C44 C43 -136.8(4) . . . . ?
C6 C1 C2 C3 -1.5(12) . . . . ?
C7 C1 C2 C3 174.7(7) . . . . ?
C1 C2 C3 C4 0.8(11) . . . . ?
C2 C3 C4 C5 0.8(11) . . . . ?
C3 C4 C5 C6 -1.5(11) . . . . ?
C4 C5 C6 C1 0.8(11) . . . . ?
C2 C1 C6 C5 0.6(12) . . . . ?
C7 C1 C6 C5 -175.3(7) . . . . ?
C58 C53 C54 C55 -1(3) . . . . ?
C7 C53 C54 C55 179.4(15) . . . . ?
C53 C54 C55 C56 -3(2) . . . . ?
C54 C55 C56 C57 6(3) . . . . ?
C55 C56 C57 C58 -4(2) . . . . ?
C56 C57 C58 C53 -1(2) . . . . ?
C54 C53 C58 C57 4(3) . . . . ?
C7 C53 C58 C57 -176.8(14) . . . . ?
C43 C44 C7 C8 176.5(5) . . . . ?
N2 C44 C7 C8 1.7(9) . . . . ?
S2 C44 C7 C8 -32.3(7) . . . . ?
C43 C44 C7 C1 4.8(9) . . . . ?
C43 C44 C7 C53 -11.5(10) . . . . ?
C2 C1 C7 C44 -57.0(9) . . . . ?
C6 C1 C7 C44 118.9(8) . . . . ?
C2 C1 C7 C8 130.3(7) . . . . ?
C6 C1 C7 C8 -53.7(9) . . . . ?
C54 C53 C7 C44 -48.9(19) . . . . ?
C58 C53 C7 C44 131.7(12) . . . . ?
C54 C53 C7 C8 123.1(16) . . . . ?
C58 C53 C7 C8 -56.3(16) . . . . ?
C11 N4 C8 C7 -173.2(4) . . . . ?
Pd1 N4 C8 C7 15.6(6) . . . . ?
C11 N4 C8 C9 3.3(5) . . . . ?
Pd1 N4 C8 C9 -168.0(3) . . . . ?
C44 C7 C8 N4 -12.8(8) . . . . ?
C1 C7 C8 N4 159.5(5) . . . . ?
C53 C7 C8 N4 176.3(8) . . . . ?
C44 C7 C8 C9 171.2(5) . . . . ?
C1 C7 C8 C9 -16.4(7) . . . . ?
C53 C7 C8 C9 0.4(10) . . . . ?
N4 C8 C9 C10 -0.9(5) . . . . ?
C7 C8 C9 C10 175.6(5) . . . . ?
C8 C9 C10 C11 -1.8(5) . . . . ?
C8 N4 C11 C12 170.6(4) . . . . ?
Pd1 N4 C11 C12 -18.2(7) . . . . ?
C8 N4 C11 C10 -4.4(5) . . . . ?
Pd1 N4 C11 C10 166.7(3) . . . . ?
C9 C10 C11 N4 4.0(5) . . . . ?
C9 C10 C11 C12 -171.3(4) . . . . ?
N4 C11 C12 C19 11.6(8) . . . . ?
C10 C11 C12 C19 -174.0(5) . . . . ?
N4 C11 C12 C13 -165.5(4) . . . . ?
C10 C11 C12 C13 8.9(7) . . . . ?
C19 C12 C13 C18 59.1(6) . . . . ?
C11 C12 C13 C18 -123.6(5) . . . . ?
C19 C12 C13 C14 -122.3(5) . . . . ?
C11 C12 C13 C14 55.0(6) . . . . ?
C18 C13 C14 C15 2.5(7) . . . . ?
C12 C13 C14 C15 -176.2(4) . . . . ?
C13 C14 C15 C16 -1.2(8) . . . . ?
C14 C15 C16 C17 0.5(8) . . . . ?
C15 C16 C17 C18 -1.1(9) . . . . ?
C14 C13 C18 C17 -3.0(7) . . . . ?
C12 C13 C18 C17 175.6(5) . . . . ?
C16 C17 C18 C13 2.3(8) . . . . ?
C11 C12 C19 C20 -166.5(5) . . . . ?
C13 C12 C19 C20 10.6(9) . . . . ?
C11 C12 C19 N1 -4.6(9) . . . . ?
C13 C12 C19 N1 172.5(7) . . . . ?
C11 C12 C19 S1 27.6(7) . . . . ?
C13 C12 C19 S1 -155.3(4) . . . . ?
C22 N1 C19 C12 177.0(5) . . . . ?
Pd1 N1 C19 C12 5.2(13) . . . . ?
C22 N1 C19 C20 -17.0(9) . . . . ?
Pd1 N1 C19 C20 171.2(8) . . . . ?
C22 S1 C19 C12 -166.8(5) . . . . ?
Pd1 S1 C19 C12 -51.2(5) . . . . ?
C22 S1 C19 C20 24.3(4) . . . . ?
Pd1 S1 C19 C20 139.9(3) . . . . ?
C12 C19 C20 C21 175.2(5) . . . . ?
N1 C19 C20 C21 11.2(7) . . . . ?
S1 C19 C20 C21 -17.7(5) . . . . ?
C19 C20 C21 C22 0.2(6) . . . . ?
C20 C21 C22 C23 -179.0(5) . . . . ?
C20 C21 C22 N1 -10.3(7) . . . . ?
C20 C21 C22 S1 18.2(5) . . . . ?
C19 N1 C22 C23 -173.9(6) . . . . ?
Pd1 N1 C22 C23 -1.3(11) . . . . ?
C19 N1 C22 C21 16.8(8) . . . . ?
Pd1 N1 C22 C21 -170.7(6) . . . . ?
C19 S1 C22 C23 170.3(4) . . . . ?
Pd1 S1 C22 C23 57.4(5) . . . . ?
C19 S1 C22 C21 -24.3(4) . . . . ?
Pd1 S1 C22 C21 -137.2(3) . . . . ?
C21 C22 C23 C47 -16(3) . . . . ?
C21 C22 C23 C30 172.1(5) . . . . ?
N1 C22 C23 C30 6.0(9) . . . . ?
S1 C22 C23 C30 -26.2(7) . . . . ?
C21 C22 C23 C24 -2.7(10) . . . . ?
C22 C23 C24 C25 -44.8(15) . . . . ?
C30 C23 C24 C25 140.0(11) . . . . ?
C22 C23 C24 C29 130.2(10) . . . . ?
C30 C23 C24 C29 -45.0(13) . . . . ?
C29 C24 C25 C26 -1.1(17) . . . . ?
C23 C24 C25 C26 173.9(10) . . . . ?
C24 C25 C26 C27 2.4(14) . . . . ?
C25 C26 C27 C28 -1.8(13) . . . . ?
C26 C27 C28 C29 0.0(12) . . . . ?
C27 C28 C29 C24 1.3(13) . . . . ?
C25 C24 C29 C28 -0.7(17) . . . . ?
C23 C24 C29 C28 -175.9(9) . . . . ?
C22 C23 C47 C52 138(4) . . . . ?
C30 C23 C47 C52 -50(5) . . . . ?
C22 C23 C47 C48 -43(4) . . . . ?
C30 C23 C47 C48 129(3) . . . . ?
C52 C47 C48 C49 -2(5) . . . . ?
C23 C47 C48 C49 179(3) . . . . ?
C47 C48 C49 C50 1(4) . . . . ?
C48 C49 C50 C51 3(3) . . . . ?
C49 C50 C51 C52 -6(4) . . . . ?
C23 C47 C52 C51 178(3) . . . . ?
C48 C47 C52 C51 -2(6) . . . . ?
C50 C51 C52 C47 6(5) . . . . ?
C33 N3 C30 C23 -173.7(5) . . . . ?
Pd1 N3 C30 C23 13.3(8) . . . . ?
C33 N3 C30 C31 7.2(6) . . . . ?
Pd1 N3 C30 C31 -165.7(4) . . . . ?
C22 C23 C30 N3 -12.3(8) . . . . ?
C22 C23 C30 C31 166.5(5) . . . . ?
C47 C23 C30 C31 -5(3) . . . . ?
C24 C23 C30 C31 -18.4(8) . . . . ?
C22 C23 C30 S3 -48.8(7) . . . . ?
C33 S3 C30 C23 171.4(4) . . . . ?
Pd1 S3 C30 C23 73.0(5) . . . . ?
C33 S3 C30 C31 -38.9(5) . . . . ?
Pd1 S3 C30 C31 -137.3(4) . . . . ?
N3 C30 C31 C32 -4.8(6) . . . . ?
C23 C30 C31 C32 176.2(5) . . . . ?
S3 C30 C31 C32 29.9(6) . . . . ?
C30 C31 C32 C33 0.3(6) . . . . ?
C34 C33 C32 C31 -175.3(5) . . . . ?
N3 C33 C32 C31 4.3(6) . . . . ?
S3 C33 C32 C31 -31.1(6) . . . . ?
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 0.000 0.000 0.500 405 171 ' '
2 0.000 0.500 0.000 405 171 ' '
