#------------------------------------------------------------------------------
#$Date: 2024-05-05 04:08:21 +0300 (Sun, 05 May 2024) $
#$Revision: 291540 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/28/7132840.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_7132840
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 H18 F10 N3 Pd S, 0.5(C6 H5 Cl), F6 P'
_chemical_formula_sum            'C47 H20.5 Cl0.5 F16 N3 P Pd S'
_chemical_formula_weight         1118.32
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-07-12 deposited with the CCDC.	2024-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.140(11)
_cell_length_b                   14.513(9)
_cell_length_c                   20.554(10)
_cell_measurement_reflns_used    240860
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      15.579
_cell_measurement_theta_min      0.842
_cell_volume                     8394(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 5.814
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Pilatus3 CdTe 1M'
_diffrn_measurement_method       ω
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.41360
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            240860
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        14.369
_diffrn_reflns_theta_max         15.579
_diffrn_reflns_theta_min         0.842
_diffrn_source                   'BL02B1 beamline SPring-8'
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
PROCESS-AUTO (1998). Automatic Data Acquisition and Processing Package
for 2D image data. Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4424
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details
;
 Flack x determined using 8068 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.413(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1252
_refine_ls_number_reflns         19243
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0364
_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)+(0.0535P)²+8.3185P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0930
_reflns_Friedel_coverage         0.945
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                18113
_reflns_number_total             19243
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc00806e2.cif
_cod_data_source_block           mf-37-1_a
_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_formula_sum        'C47 H20.50 Cl0.50 F16 N3 P Pd S'
_cod_database_code               7132840
_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   0.943
_shelx_estimated_absorpt_t_max   0.981
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, 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
F1 F 0.32973(13) 0.8989(3) 0.25493(17) 0.0413(8) Uani 1 1 d . . . . .
F2 F 0.25055(16) 0.8071(4) 0.2237(3) 0.0716(14) Uani 1 1 d . . . . .
F3 F 0.22277(15) 0.6583(4) 0.2935(3) 0.0732(15) Uani 1 1 d . . . . .
F4 F 0.27707(17) 0.5990(3) 0.3955(2) 0.0632(13) Uani 1 1 d . . . . .
F5 F 0.35731(14) 0.6879(2) 0.42615(17) 0.0414(8) Uani 1 1 d . . . . .
F6 F 0.56298(13) 0.6152(2) 0.42474(17) 0.0401(8) Uani 1 1 d . . . . .
F7 F 0.60810(15) 0.4636(2) 0.3792(3) 0.0526(10) Uani 1 1 d . . . . .
F8 F 0.65881(15) 0.4726(3) 0.2665(2) 0.0582(12) Uani 1 1 d . . . . .
F9 F 0.66177(13) 0.6326(3) 0.19766(19) 0.0496(10) Uani 1 1 d . . . . .
F10 F 0.61885(12) 0.7851(2) 0.24439(16) 0.0355(7) Uani 1 1 d . . . . .
F11 F 0.60646(12) 0.2337(2) 0.69443(15) 0.0307(7) Uani 1 1 d . . . . .
F12 F 0.64522(12) 0.3969(2) 0.72625(15) 0.0324(7) Uani 1 1 d . . . . .
F13 F 0.63567(12) 0.5444(2) 0.64446(17) 0.0347(7) Uani 1 1 d . . . . .
F14 F 0.58607(13) 0.5258(2) 0.53214(17) 0.0363(8) Uani 1 1 d . . . . .
F15 F 0.54700(13) 0.3620(2) 0.49955(15) 0.0339(7) Uani 1 1 d . . . . .
F16 F 0.35325(12) 0.2226(2) 0.50328(16) 0.0340(7) Uani 1 1 d . . . . .
F17 F 0.26376(14) 0.2841(3) 0.5227(2) 0.0531(10) Uani 1 1 d . . . . .
F18 F 0.20715(14) 0.2007(3) 0.6127(3) 0.0637(13) Uani 1 1 d . . . . .
F19 F 0.24043(13) 0.0561(3) 0.6835(2) 0.0499(10) Uani 1 1 d . . . . .
F20 F 0.33024(12) -0.0018(2) 0.66821(17) 0.0356(7) Uani 1 1 d . . . . .
P1 P 0.71827(6) 0.54803(14) 0.47411(10) 0.0457(4) Uani 1 1 d . . . . .
P2 P 0.49409(5) 0.52592(10) 0.72390(7) 0.0279(3) Uani 1 1 d . . . . .
F21 F 0.71802(16) 0.5320(3) 0.3971(2) 0.0594(12) Uani 1 1 d . . . . .
F22 F 0.67638(15) 0.6221(4) 0.4670(3) 0.0751(16) Uani 1 1 d . . . . .
F23 F 0.68008(16) 0.4666(4) 0.4834(3) 0.0768(17) Uani 1 1 d . . . . .
F24 F 0.75742(13) 0.6290(3) 0.46489(19) 0.0440(9) Uani 1 1 d . . . . .
F25 F 0.76042(13) 0.4742(3) 0.4803(2) 0.0438(9) Uani 1 1 d . . . . .
F26 F 0.71947(16) 0.5647(3) 0.5505(2) 0.0620(12) Uani 1 1 d . . . . .
F27 F 0.50024(14) 0.5207(3) 0.64630(18) 0.0400(9) Uani 1 1 d . . . . .
F28 F 0.54034(14) 0.4629(3) 0.73293(19) 0.0431(9) Uani 1 1 d . . . . .
F29 F 0.46173(13) 0.4350(2) 0.72154(17) 0.0366(8) Uani 1 1 d . . . . .
F30 F 0.52679(15) 0.6163(3) 0.72596(18) 0.0439(9) Uani 1 1 d . . . . .
F31 F 0.44791(14) 0.5890(3) 0.7163(2) 0.0453(9) Uani 1 1 d . . . . .
F32 F 0.48781(13) 0.5289(2) 0.80190(17) 0.0352(8) Uani 1 1 d . . . . .
C1 C 0.55961(19) 1.1637(3) 0.3859(3) 0.0261(10) Uani 1 1 d . . . . .
C2 C 0.5486(2) 1.2522(4) 0.3617(3) 0.0291(11) Uani 1 1 d . . . . .
H1 H 0.5723 1.2950 0.3484 0.035 Uiso 1 1 calc R U . . .
C3 C 0.5002(2) 1.2714(4) 0.3588(3) 0.0307(11) Uani 1 1 d . . . . .
H2 H 0.4879 1.3283 0.3433 0.037 Uiso 1 1 calc R U . . .
C4 C 0.47085(19) 1.1988(3) 0.3811(3) 0.0259(9) Uani 1 1 d . . . . .
C5 C 0.42265(19) 1.1822(3) 0.3741(3) 0.0268(10) Uani 1 1 d . . . . .
C6 C 0.39225(19) 1.2595(4) 0.3497(3) 0.0280(11) Uani 1 1 d . . . . .
C7 C 0.3904(2) 1.3427(4) 0.3829(4) 0.0377(12) Uani 1 1 d . . . . .
H3 H 0.4071 1.3498 0.4227 0.045 Uiso 1 1 calc R U . . .
C8 C 0.3638(2) 1.4162(4) 0.3579(4) 0.0469(16) Uani 1 1 d . . . . .
H4 H 0.3624 1.4730 0.3808 0.056 Uiso 1 1 calc R U . . .
C9 C 0.3398(2) 1.4058(4) 0.2999(4) 0.0462(16) Uani 1 1 d . . . . .
H5 H 0.3219 1.4558 0.2829 0.055 Uiso 1 1 calc R U . . .
C10 C 0.3414(2) 1.3223(4) 0.2658(3) 0.0391(13) Uani 1 1 d . . . . .
H6 H 0.3247 1.3156 0.2259 0.047 Uiso 1 1 calc R U . . .
C11 C 0.36764(19) 1.2493(4) 0.2911(3) 0.0328(12) Uani 1 1 d . . . . .
H7 H 0.3688 1.1923 0.2684 0.039 Uiso 1 1 calc R U . . .
C12 C 0.40080(18) 1.0944(3) 0.3814(3) 0.0245(9) Uani 1 1 d . . . . .
C13 C 0.34980(18) 1.0825(4) 0.3839(3) 0.0274(10) Uani 1 1 d . . . . .
H8 H 0.3269 1.1303 0.3868 0.033 Uiso 1 1 calc R U . . .
C14 C 0.34068(19) 0.9920(3) 0.3814(3) 0.0273(10) Uani 1 1 d . . . . .
H9 H 0.3102 0.9639 0.3833 0.033 Uiso 1 1 calc R U . . .
C15 C 0.38594(18) 0.9447(3) 0.3751(2) 0.0243(10) Uani 1 1 d . . . . .
C16 C 0.39073(19) 0.8513(4) 0.3594(2) 0.0258(10) Uani 1 1 d . . . . .
C17 C 0.34647(19) 0.7996(4) 0.3433(3) 0.0283(11) Uani 1 1 d . . . . .
C18 C 0.3178(2) 0.8259(4) 0.2916(3) 0.0349(12) Uani 1 1 d . . . . .
C19 C 0.2765(2) 0.7791(5) 0.2752(4) 0.0472(17) Uani 1 1 d . . . . .
C20 C 0.2628(2) 0.7035(5) 0.3102(4) 0.0508(18) Uani 1 1 d . . . . .
C21 C 0.2900(2) 0.6735(5) 0.3610(3) 0.0441(15) Uani 1 1 d . . . . .
C22 C 0.3315(2) 0.7203(4) 0.3769(3) 0.0346(12) Uani 1 1 d . . . . .
C23 C 0.43409(19) 0.8051(4) 0.3517(2) 0.0243(10) Uani 1 1 d . . . . .
C24 C 0.4402(2) 0.7112(4) 0.3301(3) 0.0291(11) Uani 1 1 d . . . . .
H10 H 0.4155 0.6693 0.3192 0.035 Uiso 1 1 calc R U . . .
C25 C 0.48718(19) 0.6936(4) 0.3282(3) 0.0285(11) Uani 1 1 d . . . . .
H11 H 0.5018 0.6376 0.3149 0.034 Uiso 1 1 calc R U . . .
C26 C 0.51122(19) 0.7758(4) 0.3501(3) 0.0252(10) Uani 1 1 d . . . . .
C27 C 0.56076(18) 0.7857(4) 0.3564(2) 0.0246(10) Uani 1 1 d . . . . .
C28 C 0.59005(19) 0.7042(4) 0.3369(3) 0.0270(10) Uani 1 1 d . . . . .
C29 C 0.5887(2) 0.6213(4) 0.3696(3) 0.0312(11) Uani 1 1 d . . . . .
C30 C 0.6117(2) 0.5427(4) 0.3473(4) 0.0402(14) Uani 1 1 d . . . . .
C31 C 0.6370(2) 0.5474(4) 0.2898(4) 0.0413(15) Uani 1 1 d . . . . .
C32 C 0.6397(2) 0.6299(5) 0.2558(3) 0.0370(13) Uani 1 1 d . . . . .
C33 C 0.61690(19) 0.7068(4) 0.2794(3) 0.0299(11) Uani 1 1 d . . . . .
C34 C 0.58433(18) 0.8670(4) 0.3753(2) 0.0251(10) Uani 1 1 d . . . . .
C35 C 0.63498(18) 0.8716(4) 0.3875(3) 0.0282(10) Uani 1 1 d . . . . .
H12 H 0.6564 0.8211 0.3889 0.034 Uiso 1 1 calc R U . . .
C36 C 0.6459(2) 0.9619(4) 0.3965(3) 0.0305(11) Uani 1 1 d . . . . .
H13 H 0.6765 0.9863 0.4057 0.037 Uiso 1 1 calc R U . . .
C37 C 0.60214(19) 1.0142(4) 0.3896(3) 0.0263(11) Uani 1 1 d . . . . .
C38 C 0.60133(18) 1.1118(3) 0.3848(3) 0.0265(10) Uani 1 1 d . . . . .
C39 C 0.64654(19) 1.1610(4) 0.3685(3) 0.0291(11) Uani 1 1 d . . . . .
C40 C 0.6759(2) 1.1278(4) 0.3183(3) 0.0344(12) Uani 1 1 d . . . . .
H14 H 0.6677 1.0726 0.2962 0.041 Uiso 1 1 calc R U . . .
C41 C 0.7169(2) 1.1759(5) 0.3009(3) 0.0423(14) Uani 1 1 d . . . . .
H15 H 0.7365 1.1538 0.2666 0.051 Uiso 1 1 calc R U . . .
C42 C 0.7292(2) 1.2564(5) 0.3339(4) 0.0455(15) Uani 1 1 d . . . . .
H16 H 0.7573 1.2887 0.3224 0.055 Uiso 1 1 calc R U . . .
C43 C 0.7003(2) 1.2897(4) 0.3836(4) 0.0412(13) Uani 1 1 d . . . . .
H17 H 0.7089 1.3444 0.4060 0.049 Uiso 1 1 calc R U . . .
C44 C 0.6590(2) 1.2431(4) 0.4005(3) 0.0331(12) Uani 1 1 d . . . . .
H18 H 0.6391 1.2669 0.4338 0.040 Uiso 1 1 calc R U . . .
C45 C 0.50753(18) -0.2362(3) 0.5505(3) 0.0242(9) Uani 1 1 d . . . . .
C46 C 0.53954(19) -0.2978(3) 0.5789(3) 0.0275(10) Uani 1 1 d . . . . .
H19 H 0.5310 -0.3589 0.5909 0.033 Uiso 1 1 calc R U . . .
C47 C 0.5853(2) -0.2620(4) 0.5881(3) 0.0275(10) Uani 1 1 d . . . . .
H20 H 0.6105 -0.2965 0.6068 0.033 Uiso 1 1 calc R U . . .
C48 C 0.59055(19) -0.1702(3) 0.5670(2) 0.0248(10) Uani 1 1 d . . . . .
C49 C 0.62616(19) -0.1049(4) 0.5747(2) 0.0250(10) Uani 1 1 d . . . . .
C50 C 0.67351(19) -0.1341(4) 0.6008(3) 0.0287(11) Uani 1 1 d . . . . .
C51 C 0.6986(2) -0.2079(4) 0.5734(3) 0.0369(13) Uani 1 1 d . . . . .
H21 H 0.6856 -0.2411 0.5378 0.044 Uiso 1 1 calc R U . . .
C52 C 0.7426(2) -0.2323(5) 0.5986(4) 0.0466(16) Uani 1 1 d . . . . .
H22 H 0.7596 -0.2822 0.5798 0.056 Uiso 1 1 calc R U . . .
C53 C 0.7620(2) -0.1852(5) 0.6506(4) 0.0442(15) Uani 1 1 d . . . . .
H23 H 0.7924 -0.2022 0.6669 0.053 Uiso 1 1 calc R U . . .
C54 C 0.7374(2) -0.1133(5) 0.6791(3) 0.0426(14) Uani 1 1 d . . . . .
H24 H 0.7504 -0.0817 0.7155 0.051 Uiso 1 1 calc R U . . .
C55 C 0.6931(2) -0.0874(4) 0.6538(3) 0.0342(12) Uani 1 1 d . . . . .
H25 H 0.6763 -0.0375 0.6729 0.041 Uiso 1 1 calc R U . . .
C56 C 0.61850(18) -0.0094(3) 0.5640(3) 0.0250(10) Uani 1 1 d . . . . .
C57 C 0.65662(18) 0.0572(3) 0.5600(3) 0.0278(10) Uani 1 1 d . . . . .
H26 H 0.6896 0.0437 0.5576 0.033 Uiso 1 1 calc R U . . .
C58 C 0.63684(18) 0.1417(3) 0.5603(3) 0.0265(9) Uani 1 1 d . . . . .
H27 H 0.6533 0.1987 0.5571 0.032 Uiso 1 1 calc R U . . .
C59 C 0.58621(18) 0.1299(3) 0.5663(2) 0.0230(9) Uani 1 1 d . . . . .
C60 C 0.55418(19) 0.2012(3) 0.5809(2) 0.0227(9) Uani 1 1 d . . . . .
C61 C 0.57577(18) 0.2929(3) 0.5959(2) 0.0234(10) Uani 1 1 d . . . . .
C62 C 0.60147(18) 0.3053(3) 0.6531(2) 0.0250(10) Uani 1 1 d . . . . .
C63 C 0.62167(19) 0.3884(4) 0.6694(2) 0.0258(10) Uani 1 1 d . . . . .
C64 C 0.61695(19) 0.4626(4) 0.6283(3) 0.0276(10) Uani 1 1 d . . . . .
C65 C 0.5918(2) 0.4534(4) 0.5712(3) 0.0285(11) Uani 1 1 d . . . . .
C66 C 0.57159(17) 0.3693(3) 0.5558(3) 0.0261(9) Uani 1 1 d . . . . .
C67 C 0.50506(18) 0.1930(4) 0.5883(2) 0.0228(10) Uani 1 1 d . . . . .
C68 C 0.47280(19) 0.2654(4) 0.6084(3) 0.0266(10) Uani 1 1 d . . . . .
H28 H 0.4813 0.3266 0.6200 0.032 Uiso 1 1 calc R U . . .
C69 C 0.42832(19) 0.2297(4) 0.6077(2) 0.0266(10) Uani 1 1 d . . . . .
H29 H 0.3999 0.2609 0.6192 0.032 Uiso 1 1 calc R U . . .
C70 C 0.43228(17) 0.1345(3) 0.5860(2) 0.0221(9) Uani 1 1 d . . . . .
C71 C 0.39472(18) 0.0736(4) 0.5745(2) 0.0229(10) Uani 1 1 d . . . . .
C72 C 0.34523(19) 0.1079(4) 0.5849(3) 0.0267(10) Uani 1 1 d . . . . .
C73 C 0.32652(19) 0.1811(4) 0.5488(3) 0.0300(11) Uani 1 1 d . . . . .
C74 C 0.2808(2) 0.2132(4) 0.5583(3) 0.0384(12) Uani 1 1 d . . . . .
C75 C 0.2517(2) 0.1707(5) 0.6035(4) 0.0426(15) Uani 1 1 d . . . . .
C76 C 0.2687(2) 0.0977(5) 0.6398(3) 0.0386(13) Uani 1 1 d . . . . .
C77 C 0.3149(2) 0.0682(4) 0.6303(3) 0.0305(11) Uani 1 1 d . . . . .
C78 C 0.39975(18) -0.0196(3) 0.5559(3) 0.0222(9) Uani 1 1 d . . . . .
C79 C 0.35974(19) -0.0790(4) 0.5406(2) 0.0266(10) Uani 1 1 d . . . . .
H30 H 0.3274 -0.0611 0.5374 0.032 Uiso 1 1 calc R U . . .
C80 C 0.37737(18) -0.1644(4) 0.5316(3) 0.0270(10) Uani 1 1 d . . . . .
H31 H 0.3595 -0.2178 0.5209 0.032 Uiso 1 1 calc R U . . .
C81 C 0.42863(18) -0.1603(3) 0.5412(2) 0.0227(9) Uani 1 1 d . . . . .
C82 C 0.45741(18) -0.2403(3) 0.5441(2) 0.0246(10) Uani 1 1 d . . . . .
C83 C 0.43581(19) -0.3337(3) 0.5452(3) 0.0279(10) Uani 1 1 d . . . . .
C84 C 0.3984(2) -0.3565(4) 0.5872(3) 0.0332(12) Uani 1 1 d . . . . .
H32 H 0.3856 -0.3114 0.6157 0.040 Uiso 1 1 calc R U . . .
C85 C 0.3801(3) -0.4455(5) 0.5868(4) 0.0451(16) Uani 1 1 d . . . . .
H33 H 0.3546 -0.4609 0.6149 0.054 Uiso 1 1 calc R U . . .
C86 C 0.3989(3) -0.5123(4) 0.5454(4) 0.0493(19) Uani 1 1 d . . . . .
H34 H 0.3861 -0.5728 0.5452 0.059 Uiso 1 1 calc R U . . .
C87 C 0.4364(3) -0.4903(4) 0.5048(4) 0.0461(16) Uani 1 1 d . . . . .
H35 H 0.4494 -0.5358 0.4768 0.055 Uiso 1 1 calc R U . . .
C88 C 0.4550(2) -0.4016(4) 0.5047(3) 0.0355(13) Uani 1 1 d . . . . .
H36 H 0.4809 -0.3871 0.4770 0.043 Uiso 1 1 calc R U . . .
C89 C 0.4790(2) 1.0434(5) 0.2191(3) 0.0387(14) Uani 1 1 d . . . . .
C90 C 0.4865(2) 1.1371(5) 0.2121(3) 0.0350(13) Uani 1 1 d . . . . .
H37 H 0.4603 1.1781 0.2090 0.042 Uiso 1 1 calc R U . . .
C91 C 0.5326(3) 1.1704(5) 0.2095(3) 0.0423(15) Uani 1 1 d . . . . .
H38 H 0.5373 1.2349 0.2046 0.051 Uiso 1 1 calc R U . . .
C92 C 0.5716(2) 1.1144(6) 0.2136(3) 0.0452(17) Uani 1 1 d . . . . .
H39 H 0.6030 1.1382 0.2110 0.054 Uiso 1 1 calc R U . . .
C93 C 0.5626(2) 1.0173(5) 0.2221(3) 0.0367(14) Uani 1 1 d . . . . .
H40 H 0.5888 0.9766 0.2260 0.044 Uiso 1 1 calc R U . . .
C94 C 0.5175(3) 0.9815(5) 0.2248(3) 0.0422(17) Uani 1 1 d . . . . .
H41 H 0.5124 0.9172 0.2302 0.051 Uiso 1 1 calc R U . . .
N1 N 0.42227(16) 1.0085(3) 0.3798(2) 0.0234(9) Uani 1 1 d . . . . .
N2 N 0.47815(15) 0.8424(3) 0.3641(2) 0.0232(8) Uani 1 1 d . . . . .
N3 N 0.56472(15) 0.9529(3) 0.3804(2) 0.0234(8) Uani 1 1 d . . . . .
N4 N 0.57507(15) 0.0373(3) 0.5643(2) 0.0216(8) Uani 1 1 d . . . . .
N5 N 0.47919(15) 0.1142(3) 0.5760(2) 0.0224(8) Uani 1 1 d . . . . .
N6 N 0.44129(14) -0.0689(3) 0.5540(2) 0.0212(8) Uani 1 1 d . . . . .
Pd1 Pd 0.49278(2) 0.97580(3) 0.38204(2) 0.02084(9) Uani 1 1 d . . . . .
Pd2 Pd 0.50718(2) -0.01083(2) 0.55815(2) 0.01888(8) Uani 1 1 d . . . . .
S1 S 0.50753(5) 1.11661(9) 0.41805(6) 0.0236(2) Uani 1 1 d . . . . .
S2 S 0.53885(4) -0.14112(8) 0.52367(6) 0.0219(2) Uani 1 1 d . . . . .
Cl1 Cl 0.42168(6) 0.99895(18) 0.22230(10) 0.0516(4) 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 -0.0001 0.0005 '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 0.0005 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0038 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.5322 2.5766 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0445 0.0409 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0349 0.0310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0555 0.0531 '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
F26 P1 F21 179.0(3) . . ?
F26 P1 F22 90.2(3) . . ?
F21 P1 F22 90.2(3) . . ?
F26 P1 F25 90.4(3) . . ?
F21 P1 F25 89.1(2) . . ?
F22 P1 F25 179.3(3) . . ?
F26 P1 F23 90.5(3) . . ?
F21 P1 F23 90.4(3) . . ?
F22 P1 F23 90.7(3) . . ?
F25 P1 F23 89.6(3) . . ?
F26 P1 F24 89.5(2) . . ?
F21 P1 F24 89.6(3) . . ?
F22 P1 F24 90.1(3) . . ?
F25 P1 F24 89.5(2) . . ?
F23 P1 F24 179.1(3) . . ?
F31 P2 F28 179.0(2) . . ?
F31 P2 F30 90.0(2) . . ?
F28 P2 F30 89.9(2) . . ?
F31 P2 F29 90.4(2) . . ?
F28 P2 F29 89.7(2) . . ?
F30 P2 F29 179.5(2) . . ?
F31 P2 F27 91.0(2) . . ?
F28 P2 F27 90.0(2) . . ?
F30 P2 F27 90.2(2) . . ?
F29 P2 F27 89.54(19) . . ?
F31 P2 F32 89.6(2) . . ?
F28 P2 F32 89.4(2) . . ?
F30 P2 F32 90.84(19) . . ?
F29 P2 F32 89.43(19) . . ?
F27 P2 F32 178.8(2) . . ?
C38 C1 C2 132.1(5) . . ?
C38 C1 S1 120.0(4) . . ?
C2 C1 S1 107.8(4) . . ?
C3 C2 C1 114.3(5) . . ?
C2 C3 C4 114.1(5) . . ?
C5 C4 C3 131.8(5) . . ?
C5 C4 S1 120.3(4) . . ?
C3 C4 S1 107.7(4) . . ?
C4 C5 C12 124.6(5) . . ?
C4 C5 C6 117.7(5) . . ?
C12 C5 C6 117.3(5) . . ?
C7 C6 C11 119.8(5) . . ?
C7 C6 C5 120.6(5) . . ?
C11 C6 C5 119.6(5) . . ?
C6 C7 C8 120.2(6) . . ?
C9 C8 C7 119.7(6) . . ?
C8 C9 C10 120.7(6) . . ?
C11 C10 C9 119.3(6) . . ?
C10 C11 C6 120.3(6) . . ?
N1 C12 C5 127.9(5) . . ?
N1 C12 C13 109.0(4) . . ?
C5 C12 C13 122.7(5) . . ?
C14 C13 C12 107.9(4) . . ?
C13 C14 C15 107.4(5) . . ?
N1 C15 C16 126.4(5) . . ?
N1 C15 C14 109.0(4) . . ?
C16 C15 C14 124.2(5) . . ?
C23 C16 C15 125.0(5) . . ?
C23 C16 C17 117.5(5) . . ?
C15 C16 C17 117.3(5) . . ?
C18 C17 C22 115.4(5) . . ?
C18 C17 C16 121.1(5) . . ?
C22 C17 C16 123.5(5) . . ?
F1 C18 C17 120.2(5) . . ?
F1 C18 C19 117.3(6) . . ?
C17 C18 C19 122.6(6) . . ?
F2 C19 C20 120.0(6) . . ?
F2 C19 C18 119.8(7) . . ?
C20 C19 C18 120.1(6) . . ?
F3 C20 C21 120.5(7) . . ?
F3 C20 C19 119.6(7) . . ?
C21 C20 C19 119.9(6) . . ?
F4 C21 C20 120.5(6) . . ?
F4 C21 C22 119.8(7) . . ?
C20 C21 C22 119.7(6) . . ?
F5 C22 C21 117.7(5) . . ?
F5 C22 C17 120.0(5) . . ?
C21 C22 C17 122.3(6) . . ?
N2 C23 C16 125.1(5) . . ?
N2 C23 C24 108.8(5) . . ?
C16 C23 C24 126.1(5) . . ?
C25 C24 C23 107.7(5) . . ?
C24 C25 C26 107.1(5) . . ?
N2 C26 C27 125.5(5) . . ?
N2 C26 C25 109.3(5) . . ?
C27 C26 C25 125.2(5) . . ?
C26 C27 C34 125.2(5) . . ?
C26 C27 C28 116.2(5) . . ?
C34 C27 C28 118.5(5) . . ?
C29 C28 C33 116.6(5) . . ?
C29 C28 C27 123.0(5) . . ?
C33 C28 C27 120.0(5) . . ?
F6 C29 C28 118.7(5) . . ?
F6 C29 C30 118.3(5) . . ?
C28 C29 C30 122.9(6) . . ?
F7 C30 C31 120.3(6) . . ?
F7 C30 C29 120.9(6) . . ?
C31 C30 C29 118.8(6) . . ?
F8 C31 C30 120.2(7) . . ?
F8 C31 C32 119.7(6) . . ?
C30 C31 C32 120.1(5) . . ?
F9 C32 C33 120.3(6) . . ?
F9 C32 C31 119.8(5) . . ?
C33 C32 C31 119.8(6) . . ?
F10 C33 C32 118.6(5) . . ?
F10 C33 C28 119.6(5) . . ?
C32 C33 C28 121.8(6) . . ?
N3 C34 C27 126.5(5) . . ?
N3 C34 C35 110.0(4) . . ?
C27 C34 C35 123.3(5) . . ?
C36 C35 C34 106.9(5) . . ?
C35 C36 C37 107.3(5) . . ?
N3 C37 C38 128.0(5) . . ?
N3 C37 C36 108.8(4) . . ?
C38 C37 C36 122.7(5) . . ?
C1 C38 C37 123.5(5) . . ?
C1 C38 C39 117.5(5) . . ?
C37 C38 C39 118.5(5) . . ?
C40 C39 C44 119.1(5) . . ?
C40 C39 C38 120.0(5) . . ?
C44 C39 C38 120.7(5) . . ?
C41 C40 C39 120.2(6) . . ?
C42 C41 C40 119.8(6) . . ?
C43 C42 C41 120.3(6) . . ?
C44 C43 C42 120.2(6) . . ?
C43 C44 C39 120.2(5) . . ?
C46 C45 C82 130.8(5) . . ?
C46 C45 S2 108.4(4) . . ?
C82 C45 S2 120.7(4) . . ?
C45 C46 C47 114.3(5) . . ?
C46 C47 C48 114.0(5) . . ?
C49 C48 C47 133.4(5) . . ?
C49 C48 S2 119.4(4) . . ?
C47 C48 S2 107.2(4) . . ?
C48 C49 C56 122.6(5) . . ?
C48 C49 C50 119.3(4) . . ?
C56 C49 C50 117.8(5) . . ?
C55 C50 C51 119.0(5) . . ?
C55 C50 C49 119.6(5) . . ?
C51 C50 C49 121.4(5) . . ?
C52 C51 C50 119.7(6) . . ?
C53 C52 C51 121.0(6) . . ?
C52 C53 C54 120.2(6) . . ?
C53 C54 C55 119.4(6) . . ?
C50 C55 C54 120.7(6) . . ?
N4 C56 C49 127.3(5) . . ?
N4 C56 C57 108.9(4) . . ?
C49 C56 C57 123.3(5) . . ?
C58 C57 C56 107.6(4) . . ?
C57 C58 C59 107.5(4) . . ?
N4 C59 C60 125.3(5) . . ?
N4 C59 C58 109.7(4) . . ?
C60 C59 C58 124.5(5) . . ?
C67 C60 C59 126.6(5) . . ?
C67 C60 C61 117.1(5) . . ?
C59 C60 C61 116.0(4) . . ?
C66 C61 C62 116.3(5) . . ?
C66 C61 C60 123.7(4) . . ?
C62 C61 C60 120.1(4) . . ?
F11 C62 C63 118.6(5) . . ?
F11 C62 C61 119.1(4) . . ?
C63 C62 C61 122.3(5) . . ?
F12 C63 C62 119.7(5) . . ?
F12 C63 C64 120.6(5) . . ?
C62 C63 C64 119.8(5) . . ?
F13 C64 C63 120.2(5) . . ?
F13 C64 C65 120.0(5) . . ?
C63 C64 C65 119.8(5) . . ?
F14 C65 C64 119.9(5) . . ?
F14 C65 C66 120.6(5) . . ?
C64 C65 C66 119.5(5) . . ?
F15 C66 C65 118.4(5) . . ?
F15 C66 C61 119.3(4) . . ?
C65 C66 C61 122.3(5) . . ?
N5 C67 C60 125.0(5) . . ?
N5 C67 C68 108.8(4) . . ?
C60 C67 C68 126.1(5) . . ?
C69 C68 C67 107.4(5) . . ?
C68 C69 C70 107.2(4) . . ?
N5 C70 C71 124.7(5) . . ?
N5 C70 C69 108.9(4) . . ?
C71 C70 C69 126.4(5) . . ?
C70 C71 C78 125.1(4) . . ?
C70 C71 C72 118.1(4) . . ?
C78 C71 C72 116.8(4) . . ?
C77 C72 C73 116.1(5) . . ?
C77 C72 C71 122.1(5) . . ?
C73 C72 C71 121.8(5) . . ?
F16 C73 C74 117.9(5) . . ?
F16 C73 C72 120.0(5) . . ?
C74 C73 C72 122.1(5) . . ?
F17 C74 C75 119.6(5) . . ?
F17 C74 C73 120.7(5) . . ?
C75 C74 C73 119.7(5) . . ?
F18 C75 C76 119.7(6) . . ?
F18 C75 C74 120.2(6) . . ?
C76 C75 C74 120.0(5) . . ?
F19 C76 C75 120.1(5) . . ?
F19 C76 C77 120.8(5) . . ?
C75 C76 C77 119.1(6) . . ?
F20 C77 C76 116.9(5) . . ?
F20 C77 C72 120.1(5) . . ?
C76 C77 C72 122.9(5) . . ?
N6 C78 C71 126.3(4) . . ?
N6 C78 C79 110.2(4) . . ?
C71 C78 C79 123.3(5) . . ?
C80 C79 C78 106.8(5) . . ?
C79 C80 C81 108.0(5) . . ?
N6 C81 C82 128.6(5) . . ?
N6 C81 C80 108.4(4) . . ?
C82 C81 C80 122.6(5) . . ?
C81 C82 C45 122.6(4) . . ?
C81 C82 C83 120.9(5) . . ?
C45 C82 C83 116.4(4) . . ?
C88 C83 C84 119.3(5) . . ?
C88 C83 C82 118.5(5) . . ?
C84 C83 C82 122.2(5) . . ?
C85 C84 C83 119.6(6) . . ?
C84 C85 C86 120.6(7) . . ?
C87 C86 C85 119.8(6) . . ?
C86 C87 C88 120.1(6) . . ?
C87 C88 C83 120.5(6) . . ?
C90 C89 C94 121.1(7) . . ?
C90 C89 Cl1 120.7(5) . . ?
C94 C89 Cl1 118.2(6) . . ?
C89 C90 C91 119.3(6) . . ?
C92 C91 C90 122.8(7) . . ?
C91 C92 C93 116.4(7) . . ?
C94 C93 C92 122.6(6) . . ?
C93 C94 C89 117.7(7) . . ?
C15 N1 C12 106.4(4) . . ?
C15 N1 Pd1 124.4(3) . . ?
C12 N1 Pd1 129.3(3) . . ?
C26 N2 C23 107.1(4) . . ?
C26 N2 Pd1 125.2(4) . . ?
C23 N2 Pd1 126.6(3) . . ?
C34 N3 C37 106.7(4) . . ?
C34 N3 Pd1 123.1(3) . . ?
C37 N3 Pd1 129.9(3) . . ?
C59 N4 C56 105.9(4) . . ?
C59 N4 Pd2 123.3(3) . . ?
C56 N4 Pd2 130.7(3) . . ?
C70 N5 C67 107.7(4) . . ?
C70 N5 Pd2 126.8(3) . . ?
C67 N5 Pd2 125.1(3) . . ?
C78 N6 C81 106.4(4) . . ?
C78 N6 Pd2 124.0(3) . . ?
C81 N6 Pd2 129.2(3) . . ?
N2 Pd1 N1 91.20(17) . . ?
N2 Pd1 N3 92.48(17) . . ?
N1 Pd1 N3 175.30(17) . . ?
N2 Pd1 S1 170.98(12) . . ?
N1 Pd1 S1 88.56(12) . . ?
N3 Pd1 S1 88.27(12) . . ?
N5 Pd2 N4 92.66(17) . . ?
N5 Pd2 N6 91.38(17) . . ?
N4 Pd2 N6 175.52(16) . . ?
N5 Pd2 S2 171.58(12) . . ?
N4 Pd2 S2 86.29(12) . . ?
N6 Pd2 S2 89.99(12) . . ?
C1 S1 C4 93.7(3) . . ?
C1 S1 Pd1 113.08(18) . . ?
C4 S1 Pd1 111.92(19) . . ?
C45 S2 C48 93.9(2) . . ?
C45 S2 Pd2 112.08(17) . . ?
C48 S2 Pd2 112.16(17) . . ?
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
F1 C18 1.343(7) . ?
F2 C19 1.349(8) . ?
F3 C20 1.348(7) . ?
F4 C21 1.344(8) . ?
F5 C22 1.331(7) . ?
F6 C29 1.347(7) . ?
F7 C30 1.325(8) . ?
F8 C31 1.337(7) . ?
F9 C32 1.347(7) . ?
F10 C33 1.347(7) . ?
F11 C62 1.350(6) . ?
F12 C63 1.349(6) . ?
F13 C64 1.341(6) . ?
F14 C65 1.332(6) . ?
F15 C66 1.352(6) . ?
F16 C73 1.343(6) . ?
F17 C74 1.350(6) . ?
F18 C75 1.341(7) . ?
F19 C76 1.342(7) . ?
F20 C77 1.351(6) . ?
P1 F26 1.589(5) . ?
P1 F21 1.599(5) . ?
P1 F22 1.602(5) . ?
P1 F25 1.604(4) . ?
P1 F23 1.609(5) . ?
P1 F24 1.622(4) . ?
P2 F31 1.597(4) . ?
P2 F28 1.602(4) . ?
P2 F30 1.603(4) . ?
P2 F29 1.604(4) . ?
P2 F27 1.606(4) . ?
P2 F32 1.613(4) . ?
C1 C38 1.395(7) . ?
C1 C2 1.411(7) . ?
C1 S1 1.747(5) . ?
C2 C3 1.393(8) . ?
C3 C4 1.416(8) . ?
C4 C5 1.385(8) . ?
C4 S1 1.750(5) . ?
C5 C12 1.423(7) . ?
C5 C6 1.497(7) . ?
C6 C7 1.388(8) . ?
C6 C11 1.397(8) . ?
C7 C8 1.399(9) . ?
C8 C9 1.379(11) . ?
C9 C10 1.400(10) . ?
C10 C11 1.392(8) . ?
C12 N1 1.385(6) . ?
C12 C13 1.446(7) . ?
C13 C14 1.338(7) . ?
C14 C15 1.452(7) . ?
C15 N1 1.383(7) . ?
C15 C16 1.401(7) . ?
C16 C23 1.401(7) . ?
C16 C17 1.491(7) . ?
C17 C18 1.386(8) . ?
C17 C22 1.406(8) . ?
C18 C19 1.387(9) . ?
C19 C20 1.367(11) . ?
C20 C21 1.366(11) . ?
C21 C22 1.390(8) . ?
C23 N2 1.377(7) . ?
C23 C24 1.443(7) . ?
C24 C25 1.348(8) . ?
C25 C26 1.444(7) . ?
C26 N2 1.372(7) . ?
C26 C27 1.407(7) . ?
C27 C34 1.409(7) . ?
C27 C28 1.495(7) . ?
C28 C29 1.379(8) . ?
C28 C33 1.405(8) . ?
C29 C30 1.388(8) . ?
C30 C31 1.383(10) . ?
C31 C32 1.388(10) . ?
C32 C33 1.375(8) . ?
C34 N3 1.368(6) . ?
C34 C35 1.448(7) . ?
C35 C36 1.359(8) . ?
C36 C37 1.454(8) . ?
C37 N3 1.391(7) . ?
C37 C38 1.420(7) . ?
C38 C39 1.497(7) . ?
C39 C40 1.405(8) . ?
C39 C44 1.406(8) . ?
C40 C41 1.397(9) . ?
C41 C42 1.394(9) . ?
C42 C43 1.391(10) . ?
C43 C44 1.390(8) . ?
C45 C46 1.396(7) . ?
C45 C82 1.418(7) . ?
C45 S2 1.728(5) . ?
C46 C47 1.401(8) . ?
C47 C48 1.408(7) . ?
C48 C49 1.388(7) . ?
C48 S2 1.757(5) . ?
C49 C56 1.420(7) . ?
C49 C50 1.497(7) . ?
C50 C55 1.397(8) . ?
C50 C51 1.401(7) . ?
C51 C52 1.389(8) . ?
C52 C53 1.381(10) . ?
C53 C54 1.382(10) . ?
C54 C55 1.401(8) . ?
C56 N4 1.398(6) . ?
C56 C57 1.446(7) . ?
C57 C58 1.347(7) . ?
C58 C59 1.440(7) . ?
C59 N4 1.381(6) . ?
C59 C60 1.405(7) . ?
C60 C67 1.396(7) . ?
C60 C61 1.495(7) . ?
C61 C66 1.387(7) . ?
C61 C62 1.391(7) . ?
C62 C63 1.375(7) . ?
C63 C64 1.376(7) . ?
C64 C65 1.377(8) . ?
C65 C66 1.383(7) . ?
C67 N5 1.379(7) . ?
C67 C68 1.448(7) . ?
C68 C69 1.355(8) . ?
C69 C70 1.457(7) . ?
C70 N5 1.368(6) . ?
C70 C71 1.397(7) . ?
C71 C78 1.413(7) . ?
C71 C72 1.494(7) . ?
C72 C77 1.390(8) . ?
C72 C73 1.399(7) . ?
C73 C74 1.383(8) . ?
C74 C75 1.382(9) . ?
C75 C76 1.382(9) . ?
C76 C77 1.383(8) . ?
C78 N6 1.370(6) . ?
C78 C79 1.453(7) . ?
C79 C80 1.347(8) . ?
C80 C81 1.457(7) . ?
C81 N6 1.400(6) . ?
C81 C82 1.417(7) . ?
C82 C83 1.485(7) . ?
C83 C88 1.398(8) . ?
C83 C84 1.401(8) . ?
C84 C85 1.390(8) . ?
C85 C86 1.393(11) . ?
C86 C87 1.382(11) . ?
C87 C88 1.389(8) . ?
C89 C90 1.383(10) . ?
C89 C94 1.413(10) . ?
C89 Cl1 1.738(7) . ?
C90 C91 1.386(10) . ?
C91 C92 1.370(9) . ?
C92 C93 1.443(10) . ?
C93 C94 1.372(10) . ?
N1 Pd1 2.041(5) . ?
N2 Pd1 2.013(4) . ?
N3 Pd1 2.052(4) . ?
N4 Pd2 2.038(4) . ?
N5 Pd2 2.012(4) . ?
N6 Pd2 2.038(4) . ?
Pd1 S1 2.2128(17) . ?
Pd2 S2 2.2073(15) . ?
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
C38 C1 C2 C3 165.7(6) . . . . ?
S1 C1 C2 C3 -10.8(6) . . . . ?
C1 C2 C3 C4 0.3(7) . . . . ?
C2 C3 C4 C5 -164.6(6) . . . . ?
C2 C3 C4 S1 10.2(6) . . . . ?
C3 C4 C5 C12 159.5(6) . . . . ?
S1 C4 C5 C12 -14.8(8) . . . . ?
C3 C4 C5 C6 -13.0(9) . . . . ?
S1 C4 C5 C6 172.7(4) . . . . ?
C4 C5 C6 C7 -58.3(7) . . . . ?
C12 C5 C6 C7 128.6(6) . . . . ?
C4 C5 C6 C11 118.2(6) . . . . ?
C12 C5 C6 C11 -54.9(7) . . . . ?
C11 C6 C7 C8 0.1(9) . . . . ?
C5 C6 C7 C8 176.6(5) . . . . ?
C6 C7 C8 C9 -0.4(10) . . . . ?
C7 C8 C9 C10 0.3(10) . . . . ?
C8 C9 C10 C11 0.0(9) . . . . ?
C9 C10 C11 C6 -0.2(9) . . . . ?
C7 C6 C11 C10 0.2(8) . . . . ?
C5 C6 C11 C10 -176.4(5) . . . . ?
C4 C5 C12 N1 -17.9(9) . . . . ?
C6 C5 C12 N1 154.6(5) . . . . ?
C4 C5 C12 C13 169.9(5) . . . . ?
C6 C5 C12 C13 -17.6(8) . . . . ?
N1 C12 C13 C14 -2.3(7) . . . . ?
C5 C12 C13 C14 171.2(5) . . . . ?
C12 C13 C14 C15 -1.7(7) . . . . ?
C13 C14 C15 N1 5.3(6) . . . . ?
C13 C14 C15 C16 -168.0(5) . . . . ?
N1 C15 C16 C23 6.4(9) . . . . ?
C14 C15 C16 C23 178.5(5) . . . . ?
N1 C15 C16 C17 -167.3(5) . . . . ?
C14 C15 C16 C17 4.8(8) . . . . ?
C23 C16 C17 C18 -114.4(6) . . . . ?
C15 C16 C17 C18 59.8(7) . . . . ?
C23 C16 C17 C22 63.5(7) . . . . ?
C15 C16 C17 C22 -122.3(6) . . . . ?
C22 C17 C18 F1 -177.8(5) . . . . ?
C16 C17 C18 F1 0.2(8) . . . . ?
C22 C17 C18 C19 1.7(8) . . . . ?
C16 C17 C18 C19 179.8(5) . . . . ?
F1 C18 C19 F2 0.7(9) . . . . ?
C17 C18 C19 F2 -178.9(6) . . . . ?
F1 C18 C19 C20 179.2(6) . . . . ?
C17 C18 C19 C20 -0.4(10) . . . . ?
F2 C19 C20 F3 -1.2(10) . . . . ?
C18 C19 C20 F3 -179.6(6) . . . . ?
F2 C19 C20 C21 177.8(6) . . . . ?
C18 C19 C20 C21 -0.7(10) . . . . ?
F3 C20 C21 F4 -0.7(10) . . . . ?
C19 C20 C21 F4 -179.6(6) . . . . ?
F3 C20 C21 C22 179.2(6) . . . . ?
C19 C20 C21 C22 0.3(10) . . . . ?
F4 C21 C22 F5 0.9(8) . . . . ?
C20 C21 C22 F5 -179.1(6) . . . . ?
F4 C21 C22 C17 -178.9(5) . . . . ?
C20 C21 C22 C17 1.2(9) . . . . ?
C18 C17 C22 F5 178.1(5) . . . . ?
C16 C17 C22 F5 0.1(8) . . . . ?
C18 C17 C22 C21 -2.1(8) . . . . ?
C16 C17 C22 C21 179.9(5) . . . . ?
C15 C16 C23 N2 6.0(8) . . . . ?
C17 C16 C23 N2 179.8(5) . . . . ?
C15 C16 C23 C24 -174.3(5) . . . . ?
C17 C16 C23 C24 -0.6(8) . . . . ?
N2 C23 C24 C25 -1.4(6) . . . . ?
C16 C23 C24 C25 178.9(5) . . . . ?
C23 C24 C25 C26 1.3(6) . . . . ?
C24 C25 C26 N2 -0.8(6) . . . . ?
C24 C25 C26 C27 178.9(5) . . . . ?
N2 C26 C27 C34 -3.0(9) . . . . ?
C25 C26 C27 C34 177.4(5) . . . . ?
N2 C26 C27 C28 -178.9(5) . . . . ?
C25 C26 C27 C28 1.5(8) . . . . ?
C26 C27 C28 C29 -65.5(7) . . . . ?
C34 C27 C28 C29 118.3(6) . . . . ?
C26 C27 C28 C33 107.8(6) . . . . ?
C34 C27 C28 C33 -68.3(7) . . . . ?
C33 C28 C29 F6 -179.3(5) . . . . ?
C27 C28 C29 F6 -5.7(8) . . . . ?
C33 C28 C29 C30 -1.2(8) . . . . ?
C27 C28 C29 C30 172.4(5) . . . . ?
F6 C29 C30 F7 0.5(9) . . . . ?
C28 C29 C30 F7 -177.7(5) . . . . ?
F6 C29 C30 C31 178.1(5) . . . . ?
C28 C29 C30 C31 -0.1(9) . . . . ?
F7 C30 C31 F8 -1.2(9) . . . . ?
C29 C30 C31 F8 -178.8(5) . . . . ?
F7 C30 C31 C32 178.4(6) . . . . ?
C29 C30 C31 C32 0.8(9) . . . . ?
F8 C31 C32 F9 4.0(9) . . . . ?
C30 C31 C32 F9 -175.7(5) . . . . ?
F8 C31 C32 C33 179.4(5) . . . . ?
C30 C31 C32 C33 -0.2(9) . . . . ?
F9 C32 C33 F10 -2.6(8) . . . . ?
C31 C32 C33 F10 -178.0(5) . . . . ?
F9 C32 C33 C28 174.3(5) . . . . ?
C31 C32 C33 C28 -1.1(9) . . . . ?
C29 C28 C33 F10 178.6(5) . . . . ?
C27 C28 C33 F10 4.8(7) . . . . ?
C29 C28 C33 C32 1.7(8) . . . . ?
C27 C28 C33 C32 -172.1(5) . . . . ?
C26 C27 C34 N3 -11.5(9) . . . . ?
C28 C27 C34 N3 164.3(5) . . . . ?
C26 C27 C34 C35 173.5(5) . . . . ?
C28 C27 C34 C35 -10.7(8) . . . . ?
N3 C34 C35 C36 -3.1(6) . . . . ?
C27 C34 C35 C36 172.5(5) . . . . ?
C34 C35 C36 C37 -0.3(6) . . . . ?
C35 C36 C37 N3 3.7(6) . . . . ?
C35 C36 C37 C38 -168.8(5) . . . . ?
C2 C1 C38 C37 -156.1(6) . . . . ?
S1 C1 C38 C37 20.0(8) . . . . ?
C2 C1 C38 C39 15.1(9) . . . . ?
S1 C1 C38 C39 -168.8(4) . . . . ?
N3 C37 C38 C1 16.9(9) . . . . ?
C36 C37 C38 C1 -172.2(5) . . . . ?
N3 C37 C38 C39 -154.2(5) . . . . ?
C36 C37 C38 C39 16.7(8) . . . . ?
C1 C38 C39 C40 -126.7(6) . . . . ?
C37 C38 C39 C40 44.9(8) . . . . ?
C1 C38 C39 C44 49.9(7) . . . . ?
C37 C38 C39 C44 -138.4(6) . . . . ?
C44 C39 C40 C41 0.3(9) . . . . ?
C38 C39 C40 C41 177.0(5) . . . . ?
C39 C40 C41 C42 0.8(10) . . . . ?
C40 C41 C42 C43 -0.8(11) . . . . ?
C41 C42 C43 C44 -0.3(11) . . . . ?
C42 C43 C44 C39 1.4(10) . . . . ?
C40 C39 C44 C43 -1.4(9) . . . . ?
C38 C39 C44 C43 -178.1(6) . . . . ?
C82 C45 C46 C47 -167.3(5) . . . . ?
S2 C45 C46 C47 10.0(6) . . . . ?
C45 C46 C47 C48 0.0(7) . . . . ?
C46 C47 C48 C49 169.4(6) . . . . ?
C46 C47 C48 S2 -9.8(6) . . . . ?
C47 C48 C49 C56 -162.7(6) . . . . ?
S2 C48 C49 C56 16.5(7) . . . . ?
C47 C48 C49 C50 11.8(9) . . . . ?
S2 C48 C49 C50 -169.0(4) . . . . ?
C48 C49 C50 C55 -127.6(6) . . . . ?
C56 C49 C50 C55 47.1(7) . . . . ?
C48 C49 C50 C51 51.9(8) . . . . ?
C56 C49 C50 C51 -133.3(6) . . . . ?
C55 C50 C51 C52 -1.0(9) . . . . ?
C49 C50 C51 C52 179.4(6) . . . . ?
C50 C51 C52 C53 0.3(11) . . . . ?
C51 C52 C53 C54 0.9(11) . . . . ?
C52 C53 C54 C55 -1.4(11) . . . . ?
C51 C50 C55 C54 0.4(9) . . . . ?
C49 C50 C55 C54 -180.0(6) . . . . ?
C53 C54 C55 C50 0.8(10) . . . . ?
C48 C49 C56 N4 20.9(9) . . . . ?
C50 C49 C56 N4 -153.7(5) . . . . ?
C48 C49 C56 C57 -168.3(5) . . . . ?
C50 C49 C56 C57 17.1(8) . . . . ?
N4 C56 C57 C58 2.2(7) . . . . ?
C49 C56 C57 C58 -170.2(5) . . . . ?
C56 C57 C58 C59 1.6(7) . . . . ?
C57 C58 C59 N4 -4.9(6) . . . . ?
C57 C58 C59 C60 167.1(5) . . . . ?
N4 C59 C60 C67 -8.0(8) . . . . ?
C58 C59 C60 C67 -178.8(5) . . . . ?
N4 C59 C60 C61 165.9(5) . . . . ?
C58 C59 C60 C61 -4.9(7) . . . . ?
C67 C60 C61 C66 -74.1(7) . . . . ?
C59 C60 C61 C66 111.5(6) . . . . ?
C67 C60 C61 C62 105.4(6) . . . . ?
C59 C60 C61 C62 -69.1(6) . . . . ?
C66 C61 C62 F11 179.4(4) . . . . ?
C60 C61 C62 F11 -0.1(7) . . . . ?
C66 C61 C62 C63 0.1(8) . . . . ?
C60 C61 C62 C63 -179.4(5) . . . . ?
F11 C62 C63 F12 -0.9(7) . . . . ?
C61 C62 C63 F12 178.4(5) . . . . ?
F11 C62 C63 C64 -179.8(5) . . . . ?
C61 C62 C63 C64 -0.4(8) . . . . ?
F12 C63 C64 F13 -0.2(8) . . . . ?
C62 C63 C64 F13 178.6(5) . . . . ?
F12 C63 C64 C65 -178.4(5) . . . . ?
C62 C63 C64 C65 0.4(8) . . . . ?
F13 C64 C65 F14 0.0(8) . . . . ?
C63 C64 C65 F14 178.1(5) . . . . ?
F13 C64 C65 C66 -178.3(5) . . . . ?
C63 C64 C65 C66 -0.1(8) . . . . ?
F14 C65 C66 F15 1.6(7) . . . . ?
C64 C65 C66 F15 179.9(5) . . . . ?
F14 C65 C66 C61 -178.4(5) . . . . ?
C64 C65 C66 C61 -0.2(8) . . . . ?
C62 C61 C66 F15 -179.9(4) . . . . ?
C60 C61 C66 F15 -0.4(8) . . . . ?
C62 C61 C66 C65 0.2(7) . . . . ?
C60 C61 C66 C65 179.7(5) . . . . ?
C59 C60 C67 N5 -7.0(8) . . . . ?
C61 C60 C67 N5 179.2(4) . . . . ?
C59 C60 C67 C68 174.7(5) . . . . ?
C61 C60 C67 C68 0.9(8) . . . . ?
N5 C67 C68 C69 -0.2(6) . . . . ?
C60 C67 C68 C69 178.3(5) . . . . ?
C67 C68 C69 C70 -0.9(6) . . . . ?
C68 C69 C70 N5 1.8(6) . . . . ?
C68 C69 C70 C71 -176.0(5) . . . . ?
N5 C70 C71 C78 5.2(8) . . . . ?
C69 C70 C71 C78 -177.3(5) . . . . ?
N5 C70 C71 C72 -177.2(5) . . . . ?
C69 C70 C71 C72 0.3(7) . . . . ?
C70 C71 C72 C77 -119.1(6) . . . . ?
C78 C71 C72 C77 58.7(7) . . . . ?
C70 C71 C72 C73 61.8(7) . . . . ?
C78 C71 C72 C73 -120.4(6) . . . . ?
C77 C72 C73 F16 -179.1(5) . . . . ?
C71 C72 C73 F16 0.0(8) . . . . ?
C77 C72 C73 C74 1.0(8) . . . . ?
C71 C72 C73 C74 -179.8(6) . . . . ?
F16 C73 C74 F17 0.1(9) . . . . ?
C72 C73 C74 F17 179.9(6) . . . . ?
F16 C73 C74 C75 178.3(6) . . . . ?
C72 C73 C74 C75 -1.9(10) . . . . ?
F17 C74 C75 F18 -1.2(11) . . . . ?
C73 C74 C75 F18 -179.4(6) . . . . ?
F17 C74 C75 C76 179.5(6) . . . . ?
C73 C74 C75 C76 1.3(11) . . . . ?
F18 C75 C76 F19 1.0(11) . . . . ?
C74 C75 C76 F19 -179.7(6) . . . . ?
F18 C75 C76 C77 -179.2(6) . . . . ?
C74 C75 C76 C77 0.0(11) . . . . ?
F19 C76 C77 F20 -1.9(9) . . . . ?
C75 C76 C77 F20 178.3(6) . . . . ?
F19 C76 C77 C72 178.9(6) . . . . ?
C75 C76 C77 C72 -0.9(10) . . . . ?
C73 C72 C77 F20 -178.8(5) . . . . ?
C71 C72 C77 F20 2.1(8) . . . . ?
C73 C72 C77 C76 0.4(9) . . . . ?
C71 C72 C77 C76 -178.7(6) . . . . ?
C70 C71 C78 N6 8.8(9) . . . . ?
C72 C71 C78 N6 -168.8(5) . . . . ?
C70 C71 C78 C79 -176.0(5) . . . . ?
C72 C71 C78 C79 6.4(7) . . . . ?
N6 C78 C79 C80 2.0(6) . . . . ?
C71 C78 C79 C80 -173.8(5) . . . . ?
C78 C79 C80 C81 0.0(6) . . . . ?
C79 C80 C81 N6 -2.0(6) . . . . ?
C79 C80 C81 C82 171.2(5) . . . . ?
N6 C81 C82 C45 -11.2(8) . . . . ?
C80 C81 C82 C45 177.1(5) . . . . ?
N6 C81 C82 C83 164.5(5) . . . . ?
C80 C81 C82 C83 -7.2(7) . . . . ?
C46 C45 C82 C81 151.2(5) . . . . ?
S2 C45 C82 C81 -25.9(7) . . . . ?
C46 C45 C82 C83 -24.7(8) . . . . ?
S2 C45 C82 C83 158.2(4) . . . . ?
C81 C82 C83 C88 134.4(5) . . . . ?
C45 C82 C83 C88 -49.6(7) . . . . ?
C81 C82 C83 C84 -48.3(7) . . . . ?
C45 C82 C83 C84 127.7(6) . . . . ?
C88 C83 C84 C85 -1.7(9) . . . . ?
C82 C83 C84 C85 -178.9(5) . . . . ?
C83 C84 C85 C86 0.5(10) . . . . ?
C84 C85 C86 C87 0.5(11) . . . . ?
C85 C86 C87 C88 -0.5(11) . . . . ?
C86 C87 C88 C83 -0.7(10) . . . . ?
C84 C83 C88 C87 1.7(9) . . . . ?
C82 C83 C88 C87 179.1(6) . . . . ?
C94 C89 C90 C91 1.0(9) . . . . ?
Cl1 C89 C90 C91 -179.8(4) . . . . ?
C89 C90 C91 C92 0.0(9) . . . . ?
C90 C91 C92 C93 -1.1(9) . . . . ?
C91 C92 C93 C94 1.2(10) . . . . ?
C92 C93 C94 C89 -0.3(10) . . . . ?
C90 C89 C94 C93 -0.9(9) . . . . ?
Cl1 C89 C94 C93 179.9(5) . . . . ?
C16 C15 N1 C12 166.5(5) . . . . ?
C14 C15 N1 C12 -6.6(6) . . . . ?
C16 C15 N1 Pd1 -12.5(8) . . . . ?
C14 C15 N1 Pd1 174.4(4) . . . . ?
C5 C12 N1 C15 -167.5(5) . . . . ?
C13 C12 N1 C15 5.5(6) . . . . ?
C5 C12 N1 Pd1 11.4(9) . . . . ?
C13 C12 N1 Pd1 -175.6(4) . . . . ?
C27 C26 N2 C23 -179.8(5) . . . . ?
C25 C26 N2 C23 -0.1(6) . . . . ?
C27 C26 N2 Pd1 11.2(7) . . . . ?
C25 C26 N2 Pd1 -169.2(3) . . . . ?
C16 C23 N2 C26 -179.4(5) . . . . ?
C24 C23 N2 C26 0.9(5) . . . . ?
C16 C23 N2 Pd1 -10.5(7) . . . . ?
C24 C23 N2 Pd1 169.8(3) . . . . ?
C27 C34 N3 C37 -170.1(5) . . . . ?
C35 C34 N3 C37 5.4(6) . . . . ?
C27 C34 N3 Pd1 15.0(7) . . . . ?
C35 C34 N3 Pd1 -169.5(3) . . . . ?
C38 C37 N3 C34 166.4(6) . . . . ?
C36 C37 N3 C34 -5.5(6) . . . . ?
C38 C37 N3 Pd1 -19.2(9) . . . . ?
C36 C37 N3 Pd1 168.9(4) . . . . ?
C60 C59 N4 C56 -165.9(5) . . . . ?
C58 C59 N4 C56 6.1(6) . . . . ?
C60 C59 N4 Pd2 17.0(7) . . . . ?
C58 C59 N4 Pd2 -171.1(3) . . . . ?
C49 C56 N4 C59 166.9(5) . . . . ?
C57 C56 N4 C59 -5.1(6) . . . . ?
C49 C56 N4 Pd2 -16.3(9) . . . . ?
C57 C56 N4 Pd2 171.8(4) . . . . ?
C71 C70 N5 C67 175.9(5) . . . . ?
C69 C70 N5 C67 -1.9(5) . . . . ?
C71 C70 N5 Pd2 -11.5(7) . . . . ?
C69 C70 N5 Pd2 170.7(3) . . . . ?
C60 C67 N5 C70 -177.2(5) . . . . ?
C68 C67 N5 C70 1.3(6) . . . . ?
C60 C67 N5 Pd2 10.1(7) . . . . ?
C68 C67 N5 Pd2 -171.4(3) . . . . ?
C71 C78 N6 C81 172.5(5) . . . . ?
C79 C78 N6 C81 -3.2(6) . . . . ?
C71 C78 N6 Pd2 -14.4(8) . . . . ?
C79 C78 N6 Pd2 169.9(3) . . . . ?
C82 C81 N6 C78 -169.5(5) . . . . ?
C80 C81 N6 C78 3.2(5) . . . . ?
C82 C81 N6 Pd2 17.9(7) . . . . ?
C80 C81 N6 Pd2 -169.5(3) . . . . ?
C38 C1 S1 C4 -162.8(5) . . . . ?
C2 C1 S1 C4 14.2(4) . . . . ?
C38 C1 S1 Pd1 -47.1(5) . . . . ?
C2 C1 S1 Pd1 129.9(3) . . . . ?
C5 C4 S1 C1 161.6(5) . . . . ?
C3 C4 S1 C1 -14.0(4) . . . . ?
C5 C4 S1 Pd1 44.9(5) . . . . ?
C3 C4 S1 Pd1 -130.7(3) . . . . ?
C46 C45 S2 C48 -13.4(4) . . . . ?
C82 C45 S2 C48 164.3(4) . . . . ?
C46 C45 S2 Pd2 -129.2(3) . . . . ?
C82 C45 S2 Pd2 48.5(5) . . . . ?
C49 C48 S2 C45 -166.1(4) . . . . ?
C47 C48 S2 C45 13.3(4) . . . . ?
C49 C48 S2 Pd2 -50.3(5) . . . . ?
C47 C48 S2 Pd2 129.0(3) . . . . ?
