#------------------------------------------------------------------------------
#$Date: 2022-12-09 09:49:53 +0200 (Fri, 09 Dec 2022) $
#$Revision: 279817 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/19/1551975.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_1551975
loop_
_publ_author_name
'Ryou Kubota'
'Shohei Tashiro'
'Motoo Shiro'
'Mitsuhiko Shionoya'
_publ_section_title
;
 In situ X-ray snapshot analysis of transient molecular adsorption in a
 crystalline channel
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              913
_journal_page_last               918
_journal_paper_doi               10.1038/nchem.2044
_journal_volume                  6
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C42 H42 Cl6 N6 Pd3, 0.651(C8 H9 Cl O), 1.495(C2 H3 N), 0.629(H2 O)'
_chemical_formula_sum            'C49.81 H53.02 Cl6.65 N7.3 O1.28 Pd3'
_chemical_formula_weight         1329.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90.6660(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.3263(3)
_cell_length_b                   52.7504(10)
_cell_length_c                   19.7460(4)
_cell_measurement_reflns_used    156462
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.02
_cell_volume                     14921.4(5)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0917
_diffrn_reflns_av_unetI/netI     0.0968
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       68
_diffrn_reflns_limit_k_min       -68
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            223634
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.014
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             5281
_exptl_crystal_size_max          0.590
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.592
_refine_diff_density_min         -1.479
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details
;
 Flack x determined using 15353 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.088(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2330
_refine_ls_number_reflns         67147
_refine_ls_number_restraints     310
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1094P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1753
_refine_ls_wR_factor_ref         0.2039
_reflns_Friedel_coverage         0.950
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.966
_reflns_number_gt                41219
_reflns_number_total             67147
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            3_x.cif
_cod_data_source_block           X-ray-snapshot-3rd-after-squeeze
_cod_depositor_comments
;

2022-12-09
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         5318.26
_cod_original_formula_moiety
'4(C42 H42 Cl6 N6 Pd3), 2.606(C8 H9 Cl O), 5.99(C2 H3 N), 2.517(H2 O)'
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C199.25 H212.09 Cl26.61 N29.20 O5.12 Pd12'
_cod_database_code               1551975
_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   0.595
_shelx_estimated_absorpt_t_max   0.934
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, 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
Pd1 Pd 0.75898(5) 0.59726(2) 0.08895(4) 0.0439(2) Uani 1 1 d . . . . .
Pd2 Pd 0.57717(6) 0.59948(2) 0.53988(4) 0.0513(2) Uani 1 1 d . . . . .
Pd3 Pd 0.15149(6) 0.56486(2) 0.22043(4) 0.0527(2) Uani 1 1 d . . . . .
Pd4 Pd 0.46468(7) 0.51063(2) 0.07066(5) 0.0549(2) Uani 1 1 d . . . . .
Pd5 Pd 0.98032(10) 0.42232(2) 0.29844(6) 0.0706(3) Uani 1 1 d . . . . .
Pd6 Pd 0.52058(15) 0.34145(3) 0.14674(10) 0.1168(6) Uani 1 1 d D . . . .
Pd7 Pd -0.26208(5) 0.57611(2) 0.92618(4) 0.0433(2) Uani 1 1 d . . . . .
Pd8 Pd -0.07675(6) 0.57342(2) 0.47500(4) 0.0498(2) Uani 1 1 d . . . . .
Pd9 Pd 0.34641(6) 0.61011(2) 0.79655(4) 0.0552(3) Uani 1 1 d . . . . .
Pd10 Pd 0.03108(7) 0.66363(2) 0.94522(5) 0.0560(2) Uani 1 1 d . . . . .
Pd11 Pd -0.48628(10) 0.74914(2) 0.71349(6) 0.0761(3) Uani 1 1 d . . . . .
Pd12 Pd -0.02999(15) 0.83311(3) 0.85418(11) 0.1230(7) Uani 1 1 d D . . . .
Cl1 Cl 0.73485(19) 0.55393(6) 0.08519(12) 0.0481(6) Uani 1 1 d . . . . .
Cl1G Cl 0.4107(8) 0.5305(2) 0.5227(6) 0.162(4) Uiso 0.722(14) 1 d D . P . .
Cl2 Cl 0.91917(18) 0.59349(6) 0.08732(13) 0.0518(7) Uani 1 1 d . . . . .
Cl2G Cl 0.6890(16) 0.4329(4) 0.0074(10) 0.379(10) Uiso 1 1 d . . . . .
Cl3 Cl 0.6413(2) 0.56087(7) 0.51225(16) 0.0616(8) Uani 1 1 d . . . . .
Cl3G Cl 0.0794(8) 0.6462(2) 0.5022(5) 0.103(4) Uiso 0.483(12) 1 d D . P A 1
Cl4 Cl 0.5043(2) 0.58375(7) 0.63444(14) 0.0630(9) Uani 1 1 d . . . . .
Cl4G Cl 0.3265(18) 0.6891(5) 0.1329(11) 0.175(10) Uiso 0.401(17) 1 d D . P B 2
Cl5 Cl 0.1843(3) 0.53397(8) 0.29892(17) 0.0722(10) Uani 1 1 d . . . . .
Cl6 Cl 0.1187(3) 0.53587(8) 0.13685(17) 0.0684(9) Uani 1 1 d . . . . .
Cl7 Cl 0.3267(2) 0.51215(8) 0.00989(16) 0.0666(9) Uani 1 1 d . . . . .
Cl8 Cl 0.5542(2) 0.50426(7) -0.02398(15) 0.0629(8) Uani 1 1 d . . . . .
Cl9 Cl 1.0073(4) 0.43467(9) 0.4082(2) 0.0915(13) Uani 1 1 d . . . . .
Cl10 Cl 0.9431(4) 0.38178(9) 0.3303(2) 0.1006(16) Uani 1 1 d . . . . .
Cl11 Cl 0.5932(5) 0.30249(10) 0.1392(3) 0.132(2) Uani 1 1 d . . . . .
Cl12 Cl 0.5224(5) 0.34766(16) 0.0308(3) 0.142(2) Uani 1 1 d . . . . .
Cl13 Cl -0.2377(2) 0.61940(6) 0.93022(13) 0.0507(7) Uani 1 1 d . . . . .
Cl14 Cl -0.42239(19) 0.57981(7) 0.92848(13) 0.0520(7) Uani 1 1 d . . . . .
Cl15 Cl -0.1425(2) 0.61173(7) 0.50250(15) 0.0597(8) Uani 1 1 d . . . . .
Cl16 Cl -0.0033(2) 0.58936(7) 0.38087(14) 0.0582(8) Uani 1 1 d . . . . .
Cl17 Cl 0.3150(2) 0.64183(8) 0.71904(16) 0.0682(9) Uani 1 1 d . . . . .
Cl18 Cl 0.3779(3) 0.63822(8) 0.88111(16) 0.0679(9) Uani 1 1 d . . . . .
Cl19 Cl 0.1682(2) 0.66258(8) 1.00620(17) 0.0690(9) Uani 1 1 d . . . . .
Cl20 Cl -0.0592(2) 0.66980(7) 1.03914(15) 0.0603(8) Uani 1 1 d . . . . .
Cl21 Cl -0.5179(4) 0.73527(9) 0.6050(2) 0.0955(13) Uani 1 1 d . . . . .
Cl22 Cl -0.4476(4) 0.78903(8) 0.6745(2) 0.0969(15) Uani 1 1 d . . . . .
Cl23 Cl -0.1013(5) 0.87245(12) 0.8495(4) 0.154(3) Uani 1 1 d . . . . .
Cl24 Cl -0.0374(7) 0.82912(19) 0.9714(4) 0.186(4) Uani 1 1 d . . . . .
O1G O 0.1866(17) 0.4748(4) 0.3272(12) 0.152(8) Uiso 0.722(14) 1 d D . P . .
O2G O 0.175(3) 0.7274(8) 0.356(2) 0.183(16) Uiso 0.483(12) 1 d D . P A 1
O1W O 0.2963(14) 0.3776(4) 0.0682(9) 0.161(6) Uiso 1 1 d . . . . .
O3G O 0.247(4) 0.7135(15) 0.378(4) 0.27(4) Uiso 0.401(17) 1 d D . P B 2
O2W O 0.209(2) 0.7985(5) 0.9688(13) 0.241(11) Uiso 1 1 d . . . . .
O3W O 0.2665(16) 0.7169(4) 0.6953(10) 0.090(6) Uiso 0.517(12) 1 d . . P . .
N1 N 0.6206(6) 0.6041(2) 0.0793(4) 0.046(2) Uani 1 1 d . . . . .
H1N H 0.5970 0.5937 0.0404 0.055 Uiso 1 1 calc R U . . .
N1S N 0.8468(9) 0.5321(2) 0.3394(6) 0.069(3) Uani 1 1 d . . . . .
N2 N 0.7685(6) 0.6359(2) 0.0957(4) 0.047(2) Uani 1 1 d . . . . .
H2N H 0.8155 0.6412 0.0615 0.057 Uiso 1 1 calc R U . . .
N2S N 0.6521(9) 0.6417(3) 0.6765(6) 0.074(4) Uani 1 1 d . . . . .
N3 N 0.6419(7) 0.6159(2) 0.4601(4) 0.050(2) Uani 1 1 d . . . . .
H3N H 0.7092 0.6108 0.4607 0.059 Uiso 1 1 calc R U . . .
N3S N 0.535(2) 0.4741(8) 0.367(2) 0.24(2) Uiso 0.77(2) 1 d D . P . .
N4 N 0.5254(7) 0.6347(2) 0.5579(5) 0.058(3) Uani 1 1 d . . . . .
H4N H 0.5431 0.6391 0.6057 0.070 Uiso 1 1 calc R U . . .
N4S N -0.108(2) 0.7198(4) 0.6317(15) 0.181(13) Uiso 0.83(2) 1 d D . P . .
N5 N 0.1848(6) 0.5925(2) 0.2882(4) 0.049(2) Uani 1 1 d . . . . .
H5N H 0.1563 0.5880 0.3326 0.059 Uiso 1 1 calc R U . . .
N5S N 0.417(2) 0.6734(6) 0.2394(15) 0.128(11) Uiso 0.599(17) 1 d D U P B 3
N6 N 0.1170(7) 0.5940(2) 0.1601(4) 0.050(2) Uani 1 1 d . . . . .
H6N H 0.0507 0.5907 0.1465 0.060 Uiso 1 1 calc R U . . .
N6S N 0.0687(18) 0.4935(5) 0.7760(12) 0.177(10) Uiso 1 1 d D . . . .
N7 N 0.3954(7) 0.5154(2) 0.1605(5) 0.057(3) Uani 1 1 d . . . . .
H7N H 0.3519 0.5301 0.1543 0.069 Uiso 1 1 calc R U . . .
N8 N 0.5816(7) 0.5110(2) 0.1299(4) 0.049(2) Uani 1 1 d . . . . .
H8N H 0.6277 0.5227 0.1084 0.059 Uiso 1 1 calc R U . . .
N9 N 1.0301(8) 0.4551(2) 0.2660(5) 0.065(3) Uani 1 1 d . . . . .
H9N H 1.0917 0.4572 0.2897 0.079 Uiso 1 1 calc R U . . .
N10 N 0.9588(11) 0.4157(3) 0.1964(6) 0.078(4) Uani 1 1 d . . . . .
H10N H 0.9831 0.3983 0.1871 0.094 Uiso 1 1 calc R U . . .
N11 N 0.5153(13) 0.3376(3) 0.2473(8) 0.119(5) Uani 1 1 d D U . . .
H11N H 0.4904 0.3203 0.2565 0.142 Uiso 1 1 calc R U . . .
N12 N 0.4542(14) 0.3740(3) 0.1587(11) 0.124(6) Uani 1 1 d . U . . .
H12N H 0.4049 0.3754 0.1226 0.149 Uiso 1 1 calc R U . . .
N13 N -0.1224(6) 0.56965(18) 0.9362(4) 0.043(2) Uani 1 1 d . . . . .
H13N H -0.0981 0.5803 0.9743 0.052 Uiso 1 1 calc R U . . .
N14 N -0.2722(7) 0.5374(2) 0.9192(4) 0.051(3) Uani 1 1 d . . . . .
H14N H -0.3192 0.5322 0.9536 0.061 Uiso 1 1 calc R U . . .
N15 N -0.1406(7) 0.5564(2) 0.5561(4) 0.054(3) Uani 1 1 d . . . . .
H15N H -0.2080 0.5614 0.5546 0.065 Uiso 1 1 calc R U . . .
N16 N -0.0226(7) 0.5379(2) 0.4580(5) 0.053(2) Uani 1 1 d . . . . .
H16N H -0.0383 0.5332 0.4101 0.064 Uiso 1 1 calc R U . . .
N17 N 0.3148(7) 0.5828(2) 0.7277(4) 0.057(3) Uani 1 1 d . . . . .
H17N H 0.3434 0.5875 0.6835 0.068 Uiso 1 1 calc R U . . .
N18 N 0.3827(6) 0.5801(2) 0.8563(4) 0.054(3) Uani 1 1 d . . . . .
H18N H 0.4487 0.5833 0.8708 0.065 Uiso 1 1 calc R U . . .
N19 N 0.1002(7) 0.6594(2) 0.8557(5) 0.062(3) Uani 1 1 d . . . . .
H19N H 0.1432 0.6447 0.8625 0.075 Uiso 1 1 calc R U . . .
N20 N -0.0870(7) 0.6638(2) 0.8839(5) 0.054(3) Uani 1 1 d . . . . .
H20N H -0.1340 0.6523 0.9050 0.065 Uiso 1 1 calc R U . . .
N21 N -0.5392(9) 0.7164(2) 0.7517(7) 0.070(3) Uani 1 1 d . . . . .
H21N H -0.6016 0.7142 0.7292 0.084 Uiso 1 1 calc R U . . .
N22 N -0.4572(11) 0.7584(3) 0.8096(8) 0.091(4) Uani 1 1 d . U . . .
H22N H -0.4796 0.7761 0.8173 0.109 Uiso 1 1 calc R U . . .
N23 N -0.0205(11) 0.8321(3) 0.7592(8) 0.133(6) Uani 1 1 d D U . . .
H23N H 0.0059 0.8490 0.7473 0.159 Uiso 1 1 calc R U . . .
N24 N 0.0341(13) 0.7998(3) 0.8502(11) 0.127(6) Uani 1 1 d D U . . .
H24N H 0.0828 0.7998 0.8869 0.152 Uiso 1 1 calc R U . . .
C1 C 0.6084(8) 0.6301(3) 0.0611(5) 0.052(3) Uani 1 1 d . . . . .
C1G C 0.3331(15) 0.5065(4) 0.5136(16) 0.170(15) Uiso 0.722(14) 1 d D . P . .
C1S C 0.8707(9) 0.5415(3) 0.2924(6) 0.056(3) Uani 1 1 d . . . . .
C1T C 0.9036(10) 0.5536(3) 0.2312(6) 0.063(4) Uani 1 1 d . . . . .
H1A H 0.9421 0.5683 0.2433 0.076 Uiso 1 1 calc R U . . .
H1B H 0.8500 0.5591 0.2037 0.076 Uiso 1 1 calc R U . . .
H1C H 0.9409 0.5415 0.2054 0.076 Uiso 1 1 calc R U . . .
C2 C 0.5250(9) 0.6393(3) 0.0300(6) 0.059(3) Uani 1 1 d . . . . .
H2 H 0.4758 0.6279 0.0187 0.071 Uiso 1 1 calc R U . . .
C2G C 0.3238(18) 0.5001(5) 0.4455(15) 0.177(16) Uiso 0.722(14) 1 d D . P . .
H2G H 0.3564 0.5086 0.4106 0.213 Uiso 0.722(14) 1 calc R U P . .
C2S C 0.6279(9) 0.6317(3) 0.7253(5) 0.054(3) Uani 1 1 d . . . . .
C2T C 0.5962(9) 0.6190(3) 0.7852(6) 0.069(4) Uani 1 1 d . . . . .
H2A H 0.6502 0.6127 0.8111 0.083 Uiso 1 1 calc R U . . .
H2B H 0.5562 0.6047 0.7722 0.083 Uiso 1 1 calc R U . . .
H2C H 0.5607 0.6309 0.8130 0.083 Uiso 1 1 calc R U . . .
C3 C 0.5162(10) 0.6649(3) 0.0163(6) 0.063(3) Uani 1 1 d . . . . .
H3 H 0.4608 0.6712 -0.0049 0.075 Uiso 1 1 calc R U . . .
C3G C 0.262(2) 0.4798(5) 0.4327(12) 0.25(3) Uiso 0.722(14) 1 d D . P . .
C3S C 0.5948(18) 0.4851(5) 0.3951(14) 0.117(9) Uiso 0.77(2) 1 d D . P . .
C3T C 0.6735(15) 0.4971(4) 0.4279(10) 0.078(6) Uiso 0.77(2) 1 d D . P . .
H3A H 0.7070 0.4846 0.4557 0.094 Uiso 0.77(2) 1 calc R U P . .
H3B H 0.6514 0.5109 0.4568 0.094 Uiso 0.77(2) 1 calc R U P . .
H3C H 0.7155 0.5040 0.3936 0.094 Uiso 0.77(2) 1 calc R U P . .
C4 C 0.5866(12) 0.6813(3) 0.0330(6) 0.072(4) Uani 1 1 d . . . . .
H4 H 0.5777 0.6990 0.0257 0.087 Uiso 1 1 calc R U . . .
C4G C 0.210(2) 0.4680(5) 0.4842(15) 0.150(13) Uiso 0.722(14) 1 d D . P . .
H4G H 0.1663 0.4553 0.4719 0.180 Uiso 0.722(14) 1 calc R U P . .
C4S C -0.1307(19) 0.7001(4) 0.6093(12) 0.116(8) Uiso 0.83(2) 1 d D . P . .
C4T C -0.1654(15) 0.6760(3) 0.5848(9) 0.083(6) Uiso 0.83(2) 1 d D . P . .
H4A H -0.2269 0.6726 0.6042 0.100 Uiso 0.83(2) 1 calc R U P . .
H4B H -0.1220 0.6625 0.5982 0.100 Uiso 0.83(2) 1 calc R U P . .
H4C H -0.1709 0.6764 0.5353 0.100 Uiso 0.83(2) 1 calc R U P . .
C5 C 0.6720(10) 0.6729(3) 0.0606(6) 0.059(3) Uani 1 1 d . . . . .
H5 H 0.7219 0.6842 0.0705 0.071 Uiso 1 1 calc R U . . .
C5G C 0.221(2) 0.4744(6) 0.5533(14) 0.167(15) Uiso 0.722(14) 1 d D . P . .
H5G H 0.1843 0.4670 0.5879 0.200 Uiso 0.722(14) 1 calc R U P . .
C5S C 0.373(3) 0.6834(6) 0.1970(16) 0.111(11) Uiso 0.599(17) 1 d D U P B 3
C5T C 0.323(8) 0.7010(15) 0.153(4) 0.46(8) Uiso 0.599(17) 1 d D U P B 3
H5A H 0.2561 0.6967 0.1520 0.549 Uiso 0.599(17) 1 calc R U P B 3
H5B H 0.3472 0.6998 0.1066 0.549 Uiso 0.599(17) 1 calc R U P B 3
H5C H 0.3307 0.7184 0.1694 0.549 Uiso 0.599(17) 1 calc R U P B 3
C6 C 0.6794(8) 0.6466(2) 0.0730(5) 0.048(3) Uani 1 1 d . . . . .
C6G C 0.291(2) 0.4927(6) 0.5668(13) 0.168(15) Uiso 0.722(14) 1 d D . P . .
H6G H 0.3103 0.4958 0.6123 0.201 Uiso 0.722(14) 1 calc R U P . .
C6S C 0.118(2) 0.4853(6) 0.8178(13) 0.187(13) Uiso 1 1 d D . . . .
C6T C 0.1712(18) 0.4794(5) 0.8797(11) 0.138(8) Uiso 1 1 d D . . . .
H6A H 0.1420 0.4651 0.9030 0.165 Uiso 1 1 calc R U . . .
H6B H 0.1717 0.4943 0.9096 0.165 Uiso 1 1 calc R U . . .
H6C H 0.2355 0.4750 0.8680 0.165 Uiso 1 1 calc R U . . .
C7 C 0.8035(9) 0.6461(3) 0.1635(5) 0.055(3) Uani 1 1 d . . . . .
H7 H 0.8701 0.6415 0.1694 0.066 Uiso 1 1 calc R U . . .
H8 H 0.7992 0.6648 0.1631 0.066 Uiso 1 1 calc R U . . .
C7G C 0.260(2) 0.4718(5) 0.3606(13) 0.122(10) Uiso 0.722(14) 1 d D . P . .
H7G H 0.3096 0.4816 0.3371 0.147 Uiso 0.722(14) 1 calc R U P . .
C8 C 0.7505(8) 0.6362(3) 0.2216(5) 0.049(3) Uani 1 1 d . . . . .
C8G C 0.2795(19) 0.4455(4) 0.3498(12) 0.101(7) Uiso 0.722(14) 1 d D . P . .
H8G H 0.2923 0.4427 0.3018 0.121 Uiso 0.722(14) 1 calc R U P . .
H8H H 0.2255 0.4353 0.3631 0.121 Uiso 0.722(14) 1 calc R U P . .
H8I H 0.3341 0.4406 0.3771 0.121 Uiso 0.722(14) 1 calc R U P . .
C9 C 0.7846(8) 0.6160(2) 0.2606(5) 0.049(3) Uani 1 1 d . . . . .
H9 H 0.8437 0.6091 0.2496 0.059 Uiso 1 1 calc R U . . .
C9G C 0.761(2) 0.4069(7) -0.0155(13) 0.242(17) Uiso 1 1 d D U . . .
C10 C 0.6648(9) 0.6457(3) 0.2404(6) 0.056(3) Uani 1 1 d . . . . .
H10 H 0.6397 0.6594 0.2150 0.068 Uiso 1 1 calc R U . . .
C10G C 0.835(3) 0.4185(5) -0.0506(14) 0.29(2) Uiso 1 1 d D U . . .
H10G H 0.8299 0.4360 -0.0607 0.349 Uiso 1 1 calc R U . . .
C11 C 0.7367(9) 0.6057(3) 0.3143(6) 0.054(3) Uani 1 1 d . . . . .
H11 H 0.7613 0.5917 0.3388 0.065 Uiso 1 1 calc R U . . .
C11G C 0.915(2) 0.4052(8) -0.0718(12) 0.28(2) Uiso 1 1 d D U . . .
C12 C 0.6139(9) 0.6366(3) 0.2931(6) 0.055(3) Uani 1 1 d . . . . .
H12 H 0.5549 0.6439 0.3029 0.066 Uiso 1 1 calc R U . . .
C12G C 0.926(2) 0.3794(8) -0.0551(17) 0.252(17) Uiso 1 1 d D U . . .
H12G H 0.9786 0.3699 -0.0680 0.302 Uiso 1 1 calc R U . . .
C13 C 0.6480(9) 0.6168(3) 0.3324(6) 0.053(3) Uani 1 1 d . . . . .
C13G C 0.852(3) 0.3687(5) -0.0180(16) 0.211(14) Uiso 1 1 d D U . . .
H13G H 0.8609 0.3520 -0.0015 0.253 Uiso 1 1 calc R U . . .
C14 C 0.5970(10) 0.6078(3) 0.3912(5) 0.059(3) Uani 1 1 d . . . . .
H14 H 0.5934 0.5891 0.3895 0.070 Uiso 1 1 calc R U . . .
H15 H 0.5324 0.6145 0.3888 0.070 Uiso 1 1 calc R U . . .
C14G C 0.767(2) 0.3806(7) -0.0031(15) 0.230(15) Uiso 1 1 d D U . . .
H14G H 0.7159 0.3714 0.0145 0.276 Uiso 1 1 calc R U . . .
C15 C 0.6349(9) 0.6437(3) 0.4683(5) 0.052(3) Uani 1 1 d . . . . .
C15G C 0.9999(14) 0.4229(3) -0.1129(9) 0.100(5) Uiso 1 1 d . . . . .
C16 C 0.6909(10) 0.6603(3) 0.4297(6) 0.061(3) Uani 1 1 d . . . . .
H16 H 0.7360 0.6541 0.3990 0.073 Uiso 1 1 calc R U . . .
C16G C 0.1611(15) 0.6680(4) 0.5112(14) 0.091(10) Uiso 0.483(12) 1 d D U P A 1
C17 C 0.6777(14) 0.6854(3) 0.4384(7) 0.084(5) Uani 1 1 d . . . . .
H17 H 0.7096 0.6969 0.4099 0.101 Uiso 1 1 calc R U . . .
C17G C 0.1772(19) 0.6843(5) 0.4563(13) 0.113(12) Uiso 0.483(12) 1 d D U P A 1
H17G H 0.1394 0.6825 0.4168 0.135 Uiso 0.483(12) 1 calc R U P A 1
C18 C 0.6223(13) 0.6945(3) 0.4848(8) 0.081(5) Uani 1 1 d . . . . .
H18 H 0.6199 0.7123 0.4913 0.097 Uiso 1 1 calc R U . . .
C18G C 0.247(2) 0.7033(5) 0.4568(14) 0.109(12) Uiso 0.483(12) 1 d D U P A 1
C19 C 0.5658(11) 0.6788(3) 0.5259(7) 0.068(4) Uani 1 1 d . . . . .
H19 H 0.5242 0.6854 0.5585 0.082 Uiso 1 1 calc R U . . .
C19G C 0.303(3) 0.7049(7) 0.5174(19) 0.18(2) Uiso 0.483(12) 1 d D U P A 1
H19G H 0.3529 0.7167 0.5195 0.220 Uiso 0.483(12) 1 calc R U P A 1
C20 C 0.5763(9) 0.6524(3) 0.5144(5) 0.065(4) Uani 1 1 d . . . . .
C20G C 0.285(3) 0.6891(8) 0.5745(17) 0.19(2) Uiso 0.483(12) 1 d D U P A 1
H20G H 0.3201 0.6911 0.6152 0.228 Uiso 0.483(12) 1 calc R U P A 1
C21 C 0.4232(9) 0.6379(3) 0.5524(6) 0.061(3) Uani 1 1 d . . . . .
H21 H 0.4076 0.6561 0.5551 0.074 Uiso 1 1 calc R U . . .
H22 H 0.3933 0.6292 0.5910 0.074 Uiso 1 1 calc R U . . .
C21G C 0.214(3) 0.6702(7) 0.5702(14) 0.138(16) Uiso 0.483(12) 1 d D U P A 1
H21G H 0.2031 0.6592 0.6073 0.165 Uiso 0.483(12) 1 calc R U P A 1
C22 C 0.3837(8) 0.6267(3) 0.4844(5) 0.051(3) Uani 1 1 d . . . . .
C22G C 0.265(3) 0.7211(9) 0.3970(19) 0.17(3) Uiso 0.483(12) 1 d D . P A 1
H22G H 0.2970 0.7370 0.4123 0.200 Uiso 0.483(12) 1 calc R U P A 1
C23 C 0.3581(9) 0.6008(3) 0.4815(5) 0.062(4) Uani 1 1 d . . . . .
H23 H 0.3623 0.5905 0.5208 0.075 Uiso 1 1 calc R U . . .
C23G C 0.323(4) 0.7068(12) 0.346(3) 0.20(3) Uiso 0.483(12) 1 d D . P A 1
H23G H 0.2822 0.6998 0.3109 0.243 Uiso 0.483(12) 1 calc R U P A 1
H23H H 0.3559 0.6929 0.3696 0.243 Uiso 0.483(12) 1 calc R U P A 1
H23I H 0.3683 0.7183 0.3262 0.243 Uiso 0.483(12) 1 calc R U P A 1
C24 C 0.3805(10) 0.6410(3) 0.4262(7) 0.064(4) Uani 1 1 d . . . . .
H24 H 0.3999 0.6582 0.4279 0.077 Uiso 1 1 calc R U . . .
C24G C 0.389(4) 0.6980(4) 0.2106(19) 0.35(5) Uiso 0.401(17) 1 d D U P B 2
C25 C 0.3277(9) 0.5910(3) 0.4221(6) 0.058(3) Uani 1 1 d . . . . .
H25 H 0.3088 0.5738 0.4202 0.069 Uiso 1 1 calc R U . . .
C25G C 0.486(4) 0.7011(8) 0.210(2) 0.26(4) Uiso 0.401(17) 1 d D U P B 2
H25G H 0.5189 0.6984 0.1693 0.315 Uiso 0.401(17) 1 calc R U P B 2
C26 C 0.3502(10) 0.6312(3) 0.3662(6) 0.067(4) Uani 1 1 d . . . . .
H26 H 0.3471 0.6414 0.3267 0.080 Uiso 1 1 calc R U . . .
C26G C 0.534(3) 0.7081(10) 0.269(3) 0.20(3) Uiso 0.401(17) 1 d D U P B 2
H26G H 0.6003 0.7099 0.2677 0.245 Uiso 0.401(17) 1 calc R U P B 2
C27 C 0.3235(8) 0.6056(3) 0.3638(5) 0.051(3) Uani 1 1 d . . . . .
C27G C 0.487(4) 0.7125(8) 0.329(2) 0.17(3) Uiso 0.401(17) 1 d D U P B 2
H27G H 0.5194 0.7184 0.3676 0.205 Uiso 0.401(17) 1 calc R U P B 2
C28 C 0.2902(8) 0.5938(3) 0.2983(5) 0.059(3) Uani 1 1 d . . . . .
H28 H 0.3155 0.5764 0.2958 0.071 Uiso 1 1 calc R U . . .
H29 H 0.3169 0.6035 0.2603 0.071 Uiso 1 1 calc R U . . .
C28G C 0.391(4) 0.7082(9) 0.3307(19) 0.26(4) Uiso 0.401(17) 1 d D U P B 2
C29 C 0.1397(7) 0.6176(2) 0.2632(4) 0.037(2) Uani 1 1 d . . . . .
C29G C 0.342(3) 0.7019(8) 0.272(2) 0.29(4) Uiso 0.401(17) 1 d D U P B 2
H29G H 0.2763 0.7002 0.2727 0.350 Uiso 0.401(17) 1 calc R U P B 2
C30 C 0.1366(11) 0.6374(3) 0.3078(8) 0.067(4) Uani 1 1 d . . . . .
H30 H 0.1558 0.6357 0.3538 0.081 Uiso 1 1 calc R U . . .
C30G C 0.342(4) 0.7138(11) 0.400(2) 0.17(3) Uiso 0.401(17) 1 d D . P B 2
H30G H 0.3575 0.7013 0.4368 0.202 Uiso 0.401(17) 1 calc R U P B 2
C31 C 0.1036(11) 0.6603(3) 0.2815(8) 0.075(4) Uani 1 1 d . . . . .
H31 H 0.1038 0.6754 0.3080 0.091 Uiso 1 1 calc R U . . .
C31G C 0.372(7) 0.7407(15) 0.416(5) 0.34(7) Uiso 0.401(17) 1 d D . P B 2
H31G H 0.3319 0.7477 0.4508 0.404 Uiso 0.401(17) 1 calc R U P B 2
H31H H 0.3665 0.7510 0.3745 0.404 Uiso 0.401(17) 1 calc R U P B 2
H31I H 0.4370 0.7408 0.4316 0.404 Uiso 0.401(17) 1 calc R U P B 2
C32 C 0.0705(9) 0.6602(3) 0.2157(7) 0.058(3) Uani 1 1 d . . . . .
H32 H 0.0427 0.6753 0.1983 0.070 Uiso 1 1 calc R U . . .
C33 C 0.0756(9) 0.6400(3) 0.1752(7) 0.069(4) Uani 1 1 d . . . . .
H33 H 0.0532 0.6407 0.1297 0.083 Uiso 1 1 calc R U . . .
C34 C 0.1132(9) 0.6188(3) 0.2004(6) 0.057(3) Uani 1 1 d . . . . .
C35 C 0.1665(8) 0.5981(3) 0.0946(5) 0.054(3) Uani 1 1 d . . . . .
H35 H 0.1481 0.5847 0.0620 0.065 Uiso 1 1 calc R U . . .
H36 H 0.1484 0.6147 0.0751 0.065 Uiso 1 1 calc R U . . .
C36 C 0.2692(7) 0.5973(3) 0.1059(5) 0.051(3) Uani 1 1 d . . . . .
C37 C 0.3232(8) 0.5766(3) 0.0911(5) 0.052(3) Uani 1 1 d . . . . .
H37 H 0.2939 0.5620 0.0724 0.062 Uiso 1 1 calc R U . . .
C38 C 0.3143(8) 0.6196(3) 0.1330(6) 0.057(3) Uani 1 1 d . . . . .
H38 H 0.2799 0.6347 0.1403 0.068 Uiso 1 1 calc R U . . .
C39 C 0.4179(8) 0.5761(3) 0.1024(5) 0.054(3) Uani 1 1 d . . . . .
H39 H 0.4527 0.5616 0.0892 0.064 Uiso 1 1 calc R U . . .
C40 C 0.4107(8) 0.6184(3) 0.1486(6) 0.060(3) Uani 1 1 d . . . . .
H40 H 0.4409 0.6323 0.1699 0.072 Uiso 1 1 calc R U . . .
C41 C 0.4628(8) 0.5960(3) 0.1322(5) 0.057(3) Uani 1 1 d . . . . .
C42 C 0.5694(8) 0.5952(3) 0.1426(5) 0.055(3) Uani 1 1 d . . . . .
H42 H 0.5870 0.6062 0.1813 0.066 Uiso 1 1 calc R U . . .
H43 H 0.5888 0.5776 0.1536 0.066 Uiso 1 1 calc R U . . .
C43 C 0.4644(9) 0.5229(3) 0.2119(6) 0.055(3) Uani 1 1 d . . . . .
C44 C 0.4378(10) 0.5323(3) 0.2757(7) 0.066(4) Uani 1 1 d . . . . .
H44 H 0.3741 0.5326 0.2885 0.080 Uiso 1 1 calc R U . . .
C45 C 0.5053(11) 0.5410(3) 0.3181(7) 0.068(4) Uani 1 1 d . . . . .
H45 H 0.4872 0.5480 0.3604 0.082 Uiso 1 1 calc R U . . .
C46 C 0.5994(10) 0.5403(3) 0.3031(7) 0.071(4) Uani 1 1 d . . . . .
H46 H 0.6444 0.5468 0.3342 0.085 Uiso 1 1 calc R U . . .
C47 C 0.6274(9) 0.5300(3) 0.2421(6) 0.055(3) Uani 1 1 d . . . . .
H47 H 0.6918 0.5286 0.2318 0.066 Uiso 1 1 calc R U . . .
C48 C 0.5579(9) 0.5214(3) 0.1948(6) 0.057(3) Uani 1 1 d . . . . .
C49 C 0.6244(10) 0.4842(3) 0.1310(7) 0.064(4) Uani 1 1 d . . . . .
H49 H 0.5779 0.4722 0.1495 0.077 Uiso 1 1 calc R U . . .
H50 H 0.6374 0.4789 0.0839 0.077 Uiso 1 1 calc R U . . .
C50 C 0.7143(10) 0.4822(3) 0.1729(6) 0.059(3) Uani 1 1 d . . . . .
C51 C 0.7959(9) 0.4906(3) 0.1408(7) 0.061(3) Uani 1 1 d . . . . .
H51 H 0.7936 0.4967 0.0956 0.073 Uiso 1 1 calc R U . . .
C52 C 0.7174(10) 0.4736(3) 0.2391(6) 0.061(3) Uani 1 1 d . . . . .
H52 H 0.6619 0.4688 0.2616 0.073 Uiso 1 1 calc R U . . .
C53 C 0.8804(9) 0.4897(3) 0.1769(6) 0.055(3) Uani 1 1 d . . . . .
H53 H 0.9358 0.4955 0.1560 0.066 Uiso 1 1 calc R U . . .
C54 C 0.8052(12) 0.4723(3) 0.2725(7) 0.065(4) Uani 1 1 d . . . . .
H54 H 0.8093 0.4655 0.3170 0.079 Uiso 1 1 calc R U . . .
C55 C 0.8846(9) 0.4807(2) 0.2412(6) 0.053(3) Uani 1 1 d . . . . .
C56 C 0.9765(10) 0.4797(3) 0.2797(7) 0.064(4) Uani 1 1 d . . . . .
H56 H 0.9644 0.4811 0.3288 0.077 Uiso 1 1 calc R U . . .
H57 H 1.0155 0.4943 0.2664 0.077 Uiso 1 1 calc R U . . .
C57 C 1.0528(9) 0.4528(2) 0.1922(6) 0.061(3) Uani 1 1 d D . . . .
C58 C 1.1110(9) 0.4701(3) 0.1585(8) 0.088(5) Uani 1 1 d D . . . .
H58 H 1.1368 0.4841 0.1826 0.106 Uiso 1 1 calc R U . . .
C59 C 1.1305(10) 0.4670(3) 0.0920(8) 0.080(5) Uani 1 1 d D . . . .
H59 H 1.1692 0.4786 0.0685 0.097 Uiso 1 1 calc R U . . .
C60 C 1.0919(13) 0.4464(4) 0.0601(9) 0.107(8) Uani 1 1 d D . . . .
H60 H 1.1047 0.4437 0.0136 0.128 Uiso 1 1 calc R U . . .
C61 C 1.0330(11) 0.4289(3) 0.0946(8) 0.081(5) Uani 1 1 d D . . . .
H61 H 1.0059 0.4151 0.0702 0.097 Uiso 1 1 calc R U . . .
C62 C 1.0145(7) 0.43170(19) 0.1647(6) 0.042(3) Uani 1 1 d D . . . .
C63 C 0.8645(14) 0.4158(3) 0.1753(7) 0.083(5) Uani 1 1 d . . . . .
H63 H 0.8638 0.4136 0.1256 0.100 Uiso 1 1 calc R U . . .
H64 H 0.8402 0.4331 0.1843 0.100 Uiso 1 1 calc R U . . .
C64 C 0.7929(15) 0.3969(3) 0.2043(8) 0.086(5) Uani 1 1 d . . . . .
C65 C 0.7914(18) 0.3734(4) 0.1779(10) 0.111(7) Uani 1 1 d . . . . .
H65 H 0.8275 0.3693 0.1394 0.134 Uiso 1 1 calc R U . . .
C66 C 0.7367(14) 0.4012(3) 0.2577(8) 0.085(5) Uani 1 1 d . . . . .
H66 H 0.7362 0.4181 0.2748 0.102 Uiso 1 1 calc R U . . .
C67 C 0.7324(18) 0.3544(4) 0.2106(10) 0.109(7) Uani 1 1 d . . . . .
H67 H 0.7356 0.3374 0.1950 0.130 Uiso 1 1 calc R U . . .
C68 C 0.684(2) 0.3852(4) 0.2883(11) 0.132(10) Uani 1 1 d . . . . .
H68 H 0.6509 0.3900 0.3279 0.158 Uiso 1 1 calc R U . . .
C69 C 0.6749(17) 0.3597(4) 0.2607(11) 0.109(6) Uani 1 1 d D U . . .
C70 C 0.6067(15) 0.3394(3) 0.2820(11) 0.117(6) Uani 1 1 d D U . . .
H70 H 0.6382 0.3228 0.2771 0.141 Uiso 1 1 calc R U . . .
H71 H 0.5949 0.3418 0.3309 0.141 Uiso 1 1 calc R U . . .
C71 C 0.4430(15) 0.3561(4) 0.2704(11) 0.134(7) Uani 1 1 d D U . . .
C72 C 0.4060(15) 0.3551(4) 0.3335(11) 0.135(7) Uani 1 1 d D U . . .
H72 H 0.4292 0.3437 0.3668 0.162 Uiso 1 1 calc R U . . .
C73 C 0.3313(17) 0.3719(4) 0.3475(12) 0.157(8) Uani 1 1 d D U . . .
H73 H 0.3049 0.3716 0.3914 0.188 Uiso 1 1 calc R U . . .
C74 C 0.2950(19) 0.3889(5) 0.3005(13) 0.150(8) Uani 1 1 d D U . . .
H74 H 0.2456 0.3999 0.3130 0.181 Uiso 1 1 calc R U . . .
C75 C 0.3297(16) 0.3898(4) 0.2356(12) 0.136(7) Uani 1 1 d D U . . .
H75 H 0.3045 0.4003 0.2007 0.163 Uiso 1 1 calc R U . . .
C76 C 0.4069(14) 0.3736(4) 0.2273(12) 0.116(6) Uani 1 1 d D U . . .
C77 C 0.5262(15) 0.3963(4) 0.1493(11) 0.116(7) Uani 1 1 d . . . . .
H77 H 0.5777 0.3947 0.1829 0.139 Uiso 1 1 calc R U . . .
H78 H 0.5532 0.3956 0.1034 0.139 Uiso 1 1 calc R U . . .
C78 C 0.4739(13) 0.4216(3) 0.1593(10) 0.084(5) Uani 1 1 d . . . . .
C79 C 0.4205(14) 0.4316(4) 0.1054(9) 0.098(6) Uani 1 1 d . . . . .
H79 H 0.4103 0.4221 0.0651 0.117 Uiso 1 1 calc R U . . .
C80 C 0.4751(12) 0.4342(3) 0.2204(9) 0.081(5) Uani 1 1 d . . . . .
H80 H 0.5046 0.4266 0.2586 0.097 Uiso 1 1 calc R U . . .
C81 C 0.3824(11) 0.4563(4) 0.1127(9) 0.077(4) Uani 1 1 d . . . . .
H81 H 0.3545 0.4644 0.0746 0.093 Uiso 1 1 calc R U . . .
C82 C 0.4345(9) 0.4575(3) 0.2270(7) 0.064(4) Uani 1 1 d . . . . .
H82 H 0.4399 0.4664 0.2686 0.077 Uiso 1 1 calc R U . . .
C83 C 0.3853(10) 0.4682(3) 0.1728(7) 0.072(4) Uani 1 1 d . . . . .
C84 C 0.3370(10) 0.4929(3) 0.1804(7) 0.071(4) Uani 1 1 d . . . . .
H84 H 0.3183 0.4949 0.2282 0.085 Uiso 1 1 calc R U . . .
H85 H 0.2795 0.4928 0.1522 0.085 Uiso 1 1 calc R U . . .
C85 C -0.1093(8) 0.5430(2) 0.9547(5) 0.047(3) Uani 1 1 d . . . . .
C86 C -0.0290(9) 0.5338(3) 0.9857(5) 0.057(3) Uani 1 1 d . . . . .
H86 H 0.0204 0.5452 0.9967 0.068 Uiso 1 1 calc R U . . .
C87 C -0.0197(10) 0.5084(3) 1.0009(6) 0.061(4) Uani 1 1 d . . . . .
H87 H 0.0345 0.5024 1.0237 0.073 Uiso 1 1 calc R U . . .
C88 C -0.0906(9) 0.4919(3) 0.9824(6) 0.057(3) Uani 1 1 d . . . . .
H88 H -0.0826 0.4742 0.9890 0.068 Uiso 1 1 calc R U . . .
C89 C -0.1747(9) 0.5011(3) 0.9539(6) 0.060(3) Uani 1 1 d . . . . .
H89 H -0.2243 0.4898 0.9435 0.073 Uiso 1 1 calc R U . . .
C90 C -0.1845(9) 0.5263(3) 0.9413(6) 0.054(3) Uani 1 1 d . . . . .
C91 C -0.3078(9) 0.5270(3) 0.8521(5) 0.052(3) Uani 1 1 d . . . . .
H91 H -0.3030 0.5083 0.8525 0.062 Uiso 1 1 calc R U . . .
H92 H -0.3745 0.5315 0.8462 0.062 Uiso 1 1 calc R U . . .
C92 C -0.2532(8) 0.5374(2) 0.7933(5) 0.047(3) Uani 1 1 d . . . . .
C93 C -0.2884(9) 0.5567(3) 0.7547(6) 0.059(3) Uani 1 1 d . . . . .
H93 H -0.3476 0.5637 0.7650 0.071 Uiso 1 1 calc R U . . .
C94 C -0.1679(9) 0.5264(3) 0.7751(6) 0.055(3) Uani 1 1 d . . . . .
H94 H -0.1447 0.5120 0.7991 0.067 Uiso 1 1 calc R U . . .
C95 C -0.2364(9) 0.5666(3) 0.6984(6) 0.057(3) Uani 1 1 d . . . . .
H95 H -0.2612 0.5802 0.6724 0.068 Uiso 1 1 calc R U . . .
C96 C -0.1174(9) 0.5365(3) 0.7220(5) 0.057(3) Uani 1 1 d . . . . .
H96 H -0.0576 0.5298 0.7118 0.068 Uiso 1 1 calc R U . . .
C97 C -0.1548(9) 0.5567(3) 0.6828(5) 0.052(3) Uani 1 1 d . . . . .
C98 C -0.1002(9) 0.5660(3) 0.6204(5) 0.057(3) Uani 1 1 d . . . . .
H98 H -0.1003 0.5848 0.6197 0.068 Uiso 1 1 calc R U . . .
H99 H -0.0346 0.5603 0.6245 0.068 Uiso 1 1 calc R U . . .
C99 C -0.1357(9) 0.5293(3) 0.5455(6) 0.056(3) Uani 1 1 d . . . . .
C100 C -0.1903(11) 0.5121(3) 0.5806(6) 0.062(3) Uani 1 1 d . . . . .
H100 H -0.2347 0.5185 0.6117 0.075 Uiso 1 1 calc R U . . .
C101 C -0.1833(12) 0.4864(4) 0.5728(7) 0.079(5) Uani 1 1 d . . . . .
H101 H -0.2223 0.4752 0.5972 0.095 Uiso 1 1 calc R U . . .
C102 C -0.1165(14) 0.4773(3) 0.5275(7) 0.081(5) Uani 1 1 d . . . . .
H102 H -0.1075 0.4595 0.5228 0.098 Uiso 1 1 calc R U . . .
C103 C -0.0647(11) 0.4936(3) 0.4904(7) 0.071(4) Uani 1 1 d . . . . .
H103 H -0.0220 0.4874 0.4579 0.086 Uiso 1 1 calc R U . . .
C104 C -0.0752(9) 0.5215(3) 0.5009(5) 0.060(4) Uani 1 1 d . . . . .
C105 C 0.0828(9) 0.5369(3) 0.4657(6) 0.062(3) Uani 1 1 d . . . . .
H105 H 0.1040 0.5191 0.4632 0.074 Uiso 1 1 calc R U . . .
H106 H 0.1115 0.5463 0.4279 0.074 Uiso 1 1 calc R U . . .
C106 C 0.1145(9) 0.5482(3) 0.5311(6) 0.061(4) Uani 1 1 d . . . . .
C107 C 0.1398(9) 0.5725(3) 0.5320(6) 0.063(4) Uani 1 1 d . . . . .
H107 H 0.1369 0.5823 0.4916 0.076 Uiso 1 1 calc R U . . .
C108 C 0.1179(10) 0.5333(4) 0.5916(7) 0.076(4) Uani 1 1 d . . . . .
H108 H 0.0999 0.5160 0.5909 0.091 Uiso 1 1 calc R U . . .
C109 C 0.1714(10) 0.5842(3) 0.5943(6) 0.064(4) Uani 1 1 d . . . . .
H109 H 0.1890 0.6015 0.5942 0.077 Uiso 1 1 calc R U . . .
C110 C 0.1485(9) 0.5449(3) 0.6520(7) 0.067(4) Uani 1 1 d . . . . .
H110 H 0.1503 0.5352 0.6926 0.080 Uiso 1 1 calc R U . . .
C111 C 0.1766(9) 0.5706(3) 0.6537(6) 0.067(4) Uani 1 1 d . . . . .
C112 C 0.2084(9) 0.5820(3) 0.7182(6) 0.061(3) Uani 1 1 d . . . . .
H112 H 0.1814 0.5723 0.7561 0.073 Uiso 1 1 calc R U . . .
H113 H 0.1840 0.5995 0.7210 0.073 Uiso 1 1 calc R U . . .
C113 C 0.3571(7) 0.5571(3) 0.7515(4) 0.045(3) Uani 1 1 d . U . . .
C114 C 0.3613(10) 0.5406(4) 0.7119(10) 0.100(7) Uani 1 1 d . U . . .
H114 H 0.3390 0.5435 0.6671 0.120 Uiso 1 1 calc R U . . .
C115 C 0.4001(12) 0.5157(4) 0.7297(7) 0.081(5) Uani 1 1 d . U . . .
H115 H 0.4063 0.5023 0.6979 0.097 Uiso 1 1 calc R U . . .
C116 C 0.4285(9) 0.5134(3) 0.8012(7) 0.063(3) Uani 1 1 d . . . . .
H116 H 0.4505 0.4977 0.8186 0.076 Uiso 1 1 calc R U . . .
C117 C 0.4229(10) 0.5338(3) 0.8413(7) 0.069(4) Uani 1 1 d . . . . .
H117 H 0.4428 0.5326 0.8872 0.083 Uiso 1 1 calc R U . . .
C118 C 0.3860(8) 0.5583(3) 0.8148(6) 0.056(3) Uani 1 1 d . . . . .
C119 C 0.3283(8) 0.5767(3) 0.9220(5) 0.060(3) Uani 1 1 d . . . . .
H119 H 0.3475 0.5606 0.9440 0.072 Uiso 1 1 calc R U . . .
H120 H 0.3436 0.5907 0.9533 0.072 Uiso 1 1 calc R U . . .
C120 C 0.2243(8) 0.5762(3) 0.9089(5) 0.052(3) Uani 1 1 d . . . . .
C121 C 0.1744(9) 0.5973(3) 0.9236(5) 0.059(3) Uani 1 1 d . . . . .
H121 H 0.2044 0.6119 0.9416 0.070 Uiso 1 1 calc R U . . .
C122 C 0.1792(9) 0.5558(3) 0.8804(5) 0.052(3) Uani 1 1 d . . . . .
H122 H 0.2151 0.5412 0.8697 0.062 Uiso 1 1 calc R U . . .
C123 C 0.0770(8) 0.5971(3) 0.9118(5) 0.055(3) Uani 1 1 d . . . . .
H123 H 0.0413 0.6115 0.9242 0.066 Uiso 1 1 calc R U . . .
C124 C 0.0864(8) 0.5553(3) 0.8668(6) 0.053(3) Uani 1 1 d . . . . .
H124 H 0.0579 0.5409 0.8468 0.063 Uiso 1 1 calc R U . . .
C125 C 0.0332(8) 0.5769(3) 0.8829(5) 0.052(3) Uani 1 1 d . . . . .
C126 C -0.0702(7) 0.5771(3) 0.8719(5) 0.048(3) Uani 1 1 d . . . . .
H126 H -0.0868 0.5652 0.8350 0.058 Uiso 1 1 calc R U . . .
H127 H -0.0900 0.5943 0.8576 0.058 Uiso 1 1 calc R U . . .
C127 C 0.0327(10) 0.6515(3) 0.8031(7) 0.064(4) Uani 1 1 d . . . . .
C128 C 0.0592(11) 0.6419(4) 0.7413(7) 0.077(4) Uani 1 1 d . . . . .
H128 H 0.1235 0.6412 0.7303 0.092 Uiso 1 1 calc R U . . .
C129 C -0.0042(11) 0.6336(4) 0.6968(8) 0.079(5) Uani 1 1 d . . . . .
H129 H 0.0152 0.6277 0.6537 0.095 Uiso 1 1 calc R U . . .
C130 C -0.1015(10) 0.6334(3) 0.7130(7) 0.062(4) Uani 1 1 d . . . . .
H130 H -0.1467 0.6268 0.6822 0.075 Uiso 1 1 calc R U . . .
C131 C -0.1273(10) 0.6432(3) 0.7746(6) 0.058(3) Uani 1 1 d . . . . .
H131 H -0.1913 0.6433 0.7868 0.070 Uiso 1 1 calc R U . . .
C132 C -0.0617(9) 0.6528(3) 0.8188(6) 0.055(3) Uani 1 1 d . . . . .
C133 C -0.1294(9) 0.6893(2) 0.8786(6) 0.053(3) Uani 1 1 d . . . . .
H133 H -0.1373 0.6961 0.9249 0.064 Uiso 1 1 calc R U . . .
H134 H -0.0853 0.7006 0.8548 0.064 Uiso 1 1 calc R U . . .
C134 C -0.2197(9) 0.6904(2) 0.8432(6) 0.051(3) Uani 1 1 d . . . . .
C135 C -0.3003(9) 0.6815(3) 0.8753(6) 0.060(3) Uani 1 1 d . . . . .
H135 H -0.2959 0.6749 0.9200 0.072 Uiso 1 1 calc R U . . .
C136 C -0.2277(8) 0.6993(3) 0.7759(6) 0.055(3) Uani 1 1 d . . . . .
H136 H -0.1729 0.7047 0.7535 0.065 Uiso 1 1 calc R U . . .
C137 C -0.3879(10) 0.6822(3) 0.8417(7) 0.066(4) Uani 1 1 d . . . . .
H137 H -0.4422 0.6762 0.8639 0.079 Uiso 1 1 calc R U . . .
C138 C -0.3112(10) 0.7003(3) 0.7415(7) 0.061(3) Uani 1 1 d . . . . .
H138 H -0.3138 0.7067 0.6965 0.073 Uiso 1 1 calc R U . . .
C139 C -0.3943(9) 0.6919(3) 0.7737(7) 0.059(3) Uani 1 1 d . . . . .
C140 C -0.4860(12) 0.6925(3) 0.7374(9) 0.076(4) Uani 1 1 d . . . . .
H140 H -0.5237 0.6777 0.7515 0.091 Uiso 1 1 calc R U . . .
H141 H -0.4756 0.6911 0.6881 0.091 Uiso 1 1 calc R U . . .
C141 C -0.5584(12) 0.7199(4) 0.8239(8) 0.085(5) Uani 1 1 d . . . . .
C142 C -0.6137(10) 0.7056(4) 0.8589(9) 0.083(5) Uani 1 1 d . . . . .
H142 H -0.6436 0.6917 0.8373 0.100 Uiso 1 1 calc R U . . .
C143 C -0.6302(12) 0.7102(4) 0.9264(10) 0.090(5) Uani 1 1 d . . . . .
H143 H -0.6694 0.6991 0.9513 0.108 Uiso 1 1 calc R U . . .
C144 C -0.5926(12) 0.7292(4) 0.9550(9) 0.081(5) Uani 1 1 d . . . . .
H144 H -0.6043 0.7324 1.0015 0.097 Uiso 1 1 calc R U . . .
C145 C -0.5376(14) 0.7446(3) 0.9212(7) 0.083(5) Uani 1 1 d . . . . .
H145 H -0.5093 0.7583 0.9453 0.100 Uiso 1 1 calc R U . . .
C146 C -0.5160(9) 0.7420(2) 0.8445(9) 0.070(4) Uani 1 1 d . U . . .
C147 C -0.3559(12) 0.7566(3) 0.8368(8) 0.075(4) Uani 1 1 d . U . . .
H147 H -0.3542 0.7594 0.8864 0.091 Uiso 1 1 calc R U . . .
H148 H -0.3297 0.7396 0.8274 0.091 Uiso 1 1 calc R U . . .
C148 C -0.3003(14) 0.7766(3) 0.8015(9) 0.086(5) Uani 1 1 d . . . . .
C149 C -0.2949(12) 0.8009(3) 0.8218(10) 0.092(6) Uani 1 1 d . . . . .
H149 H -0.3343 0.8062 0.8574 0.110 Uiso 1 1 calc R U . . .
C150 C -0.2373(14) 0.7687(3) 0.7467(8) 0.087(5) Uani 1 1 d . . . . .
H150 H -0.2375 0.7517 0.7313 0.104 Uiso 1 1 calc R U . . .
C151 C -0.2370(13) 0.8182(4) 0.7946(10) 0.100(6) Uani 1 1 d . . . . .
H151 H -0.2380 0.8351 0.8111 0.120 Uiso 1 1 calc R U . . .
C152 C -0.1771(13) 0.7866(3) 0.7176(10) 0.091(5) Uani 1 1 d . . . . .
H152 H -0.1383 0.7815 0.6813 0.110 Uiso 1 1 calc R U . . .
C153 C -0.1727(17) 0.8115(4) 0.7404(12) 0.116(7) Uani 1 1 d D . . . .
C154 C -0.1022(14) 0.8294(4) 0.7129(11) 0.135(7) Uani 1 1 d D U . . .
H154 H -0.0809 0.8231 0.6684 0.161 Uiso 1 1 calc R U . . .
H155 H -0.1314 0.8462 0.7058 0.161 Uiso 1 1 calc R U . . .
C155 C 0.0530(14) 0.8138(4) 0.7371(12) 0.132(7) Uani 1 1 d D U . . .
C156 C 0.0979(17) 0.8146(4) 0.6763(12) 0.164(12) Uani 1 1 d D U . . .
H156 H 0.0760 0.8252 0.6408 0.197 Uiso 1 1 calc R U . . .
C157 C 0.1770(19) 0.7992(4) 0.6676(13) 0.174(11) Uani 1 1 d D U . . .
H157 H 0.2077 0.7991 0.6252 0.208 Uiso 1 1 calc R U . . .
C158 C 0.212(2) 0.7839(5) 0.7208(13) 0.171(11) Uani 1 1 d D U . . .
H158 H 0.2679 0.7746 0.7165 0.205 Uiso 1 1 calc R U . . .
C159 C 0.1617(14) 0.7832(4) 0.7777(12) 0.130(8) Uani 1 1 d D U . . .
H159 H 0.1802 0.7723 0.8137 0.156 Uiso 1 1 calc R U . . .
C160 C 0.0843(16) 0.7980(4) 0.7839(13) 0.125(7) Uani 1 1 d D U . . .
C161 C -0.0334(16) 0.7777(3) 0.8648(12) 0.115(7) Uani 1 1 d D U . . .
C162 C 0.0145(14) 0.7529(3) 0.8578(10) 0.091(5) Uani 1 1 d D . . . .
C163 C 0.0626(12) 0.7421(3) 0.9080(10) 0.083(5) Uani 1 1 d . . . . .
H163 H 0.0622 0.7502 0.9510 0.099 Uiso 1 1 calc R U . . .
C164 C 0.0096(11) 0.7399(4) 0.7941(11) 0.088(5) Uani 1 1 d . . . . .
H164 H -0.0239 0.7469 0.7566 0.105 Uiso 1 1 calc R U . . .
C165 C 0.1139(14) 0.7195(4) 0.9018(8) 0.091(6) Uani 1 1 d . . . . .
H165 H 0.1507 0.7138 0.9391 0.109 Uiso 1 1 calc R U . . .
C166 C 0.0577(14) 0.7158(4) 0.7888(8) 0.098(7) Uani 1 1 d . . . . .
H166 H 0.0520 0.7066 0.7476 0.117 Uiso 1 1 calc R U . . .
C167 C 0.1122(13) 0.7052(4) 0.8415(8) 0.085(5) Uani 1 1 d . . . . .
C168 C 0.1608(11) 0.6811(3) 0.8360(8) 0.073(4) Uani 1 1 d . . . . .
H168 H 0.2170 0.6814 0.8656 0.088 Uiso 1 1 calc R U . . .
H169 H 0.1815 0.6787 0.7888 0.088 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 0.0033 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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 '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'
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
N1 Pd1 N2 83.8(4) . .
N1 Pd1 Cl2 171.8(3) . .
N2 Pd1 Cl2 91.2(3) . .
N1 Pd1 Cl1 91.6(3) . .
N2 Pd1 Cl1 174.8(3) . .
Cl2 Pd1 Cl1 93.60(11) . .
N3 Pd2 N4 85.3(4) . .
N3 Pd2 Cl3 90.3(3) . .
N4 Pd2 Cl3 175.6(3) . .
N3 Pd2 Cl4 175.8(3) . .
N4 Pd2 Cl4 91.0(3) . .
Cl3 Pd2 Cl4 93.39(13) . .
N6 Pd3 N5 83.9(4) . .
N6 Pd3 Cl5 173.8(3) . .
N5 Pd3 Cl5 91.1(3) . .
N6 Pd3 Cl6 92.2(3) . .
N5 Pd3 Cl6 175.1(3) . .
Cl5 Pd3 Cl6 92.93(15) . .
N8 Pd4 N7 84.6(4) . .
N8 Pd4 Cl7 175.5(3) . .
N7 Pd4 Cl7 91.5(3) . .
N8 Pd4 Cl8 90.3(3) . .
N7 Pd4 Cl8 174.7(3) . .
Cl7 Pd4 Cl8 93.71(12) . .
N9 Pd5 N10 83.2(5) . .
N9 Pd5 Cl9 90.0(3) . .
N10 Pd5 Cl9 173.1(4) . .
N9 Pd5 Cl10 171.4(4) . .
N10 Pd5 Cl10 94.4(4) . .
Cl9 Pd5 Cl10 92.46(17) . .
N12 Pd6 N11 86.9(8) . .
N12 Pd6 Cl11 176.2(6) . .
N11 Pd6 Cl11 89.8(5) . .
N12 Pd6 Cl12 90.3(6) . .
N11 Pd6 Cl12 177.2(6) . .
Cl11 Pd6 Cl12 93.0(3) . .
N13 Pd7 N14 84.8(4) . .
N13 Pd7 Cl14 171.8(3) . .
N14 Pd7 Cl14 90.9(3) . .
N13 Pd7 Cl13 90.8(3) . .
N14 Pd7 Cl13 175.0(3) . .
Cl14 Pd7 Cl13 93.78(12) . .
N15 Pd8 N16 84.4(4) . .
N15 Pd8 Cl15 90.7(3) . .
N16 Pd8 Cl15 175.0(3) . .
N15 Pd8 Cl16 175.6(3) . .
N16 Pd8 Cl16 91.4(3) . .
Cl15 Pd8 Cl16 93.55(12) . .
N17 Pd9 N18 83.7(4) . .
N17 Pd9 Cl18 174.8(3) . .
N18 Pd9 Cl18 92.0(3) . .
N17 Pd9 Cl17 91.7(3) . .
N18 Pd9 Cl17 173.3(3) . .
Cl18 Pd9 Cl17 92.84(14) . .
N19 Pd10 N20 84.0(4) . .
N19 Pd10 Cl19 91.7(3) . .
N20 Pd10 Cl19 175.7(3) . .
N19 Pd10 Cl20 174.2(3) . .
N20 Pd10 Cl20 90.4(3) . .
Cl19 Pd10 Cl20 93.81(12) . .
N22 Pd11 N21 85.9(6) . .
N22 Pd11 Cl21 175.6(5) . .
N21 Pd11 Cl21 90.3(4) . .
N22 Pd11 Cl22 92.7(5) . .
N21 Pd11 Cl22 171.2(4) . .
Cl21 Pd11 Cl22 91.42(18) . .
N23 Pd12 N24 84.0(8) . .
N23 Pd12 Cl23 91.3(6) . .
N24 Pd12 Cl23 175.2(6) . .
N23 Pd12 Cl24 173.0(6) . .
N24 Pd12 Cl24 89.2(7) . .
Cl23 Pd12 Cl24 95.5(3) . .
C1 N1 C42 116.3(9) . .
C1 N1 Pd1 108.2(7) . .
C42 N1 Pd1 110.3(6) . .
C6 N2 C7 114.4(9) . .
C6 N2 Pd1 107.9(7) . .
C7 N2 Pd1 115.5(8) . .
C15 N3 C14 109.7(9) . .
C15 N3 Pd2 107.8(7) . .
C14 N3 Pd2 112.0(7) . .
C20 N4 C21 112.7(11) . .
C20 N4 Pd2 107.0(8) . .
C21 N4 Pd2 116.9(9) . .
C28 N5 C29 114.4(9) . .
C28 N5 Pd3 110.1(7) . .
C29 N5 Pd3 108.0(5) . .
C35 N6 C34 110.4(10) . .
C35 N6 Pd3 120.4(8) . .
C34 N6 Pd3 110.9(7) . .
C43 N7 C84 113.8(10) . .
C43 N7 Pd4 107.6(8) . .
C84 N7 Pd4 113.7(9) . .
C48 N8 C49 115.7(10) . .
C48 N8 Pd4 108.3(7) . .
C49 N8 Pd4 108.9(8) . .
C57 N9 C56 110.6(10) . .
C57 N9 Pd5 109.2(8) . .
C56 N9 Pd5 119.9(9) . .
C62 N10 C63 116.1(12) . .
C62 N10 Pd5 105.6(10) . .
C63 N10 Pd5 114.7(10) . .
C70 N11 C71 115.4(15) . .
C70 N11 Pd6 114.3(13) . .
C71 N11 Pd6 105.7(14) . .
C76 N12 C77 114.4(17) . .
C76 N12 Pd6 108.4(13) . .
C77 N12 Pd6 108.5(14) . .
C85 N13 C126 113.1(9) . .
C85 N13 Pd7 107.9(7) . .
C126 N13 Pd7 111.4(6) . .
C90 N14 C91 113.5(10) . .
C90 N14 Pd7 108.8(8) . .
C91 N14 Pd7 116.2(8) . .
C99 N15 C98 116.2(10) . .
C99 N15 Pd8 107.2(7) . .
C98 N15 Pd8 110.3(8) . .
C104 N16 C105 116.9(10) . .
C104 N16 Pd8 104.6(8) . .
C105 N16 Pd8 112.9(8) . .
C112 N17 C113 113.4(10) . .
C112 N17 Pd9 108.3(8) . .
C113 N17 Pd9 109.4(6) . .
C118 N18 C119 114.6(11) . .
C118 N18 Pd9 107.9(7) . .
C119 N18 Pd9 116.9(8) . .
C127 N19 C168 114.4(11) . .
C127 N19 Pd10 108.6(7) . .
C168 N19 Pd10 115.5(10) . .
C132 N20 C133 113.7(10) . .
C132 N20 Pd10 107.7(8) . .
C133 N20 Pd10 112.1(8) . .
C141 N21 C140 112.8(12) . .
C141 N21 Pd11 109.3(10) . .
C140 N21 Pd11 116.8(10) . .
C146 N22 C147 111.1(14) . .
C146 N22 Pd11 101.3(11) . .
C147 N22 Pd11 120.0(10) . .
C154 N23 C155 108.0(15) . .
C154 N23 Pd12 123.5(11) . .
C155 N23 Pd12 111.7(15) . .
C160 N24 C161 114.9(15) . .
C160 N24 Pd12 108.5(13) . .
C161 N24 Pd12 111.7(12) . .
C6 C1 C2 118.8(13) . .
C6 C1 N1 118.8(10) . .
C2 C1 N1 122.3(12) . .
C2G C1G C6G 123.6(16) . .
C2G C1G Cl1G 110(2) . .
C6G C1G Cl1G 126(2) . .
N1S C1S C1T 178.9(17) . .
C3 C2 C1 119.4(13) . .
C1G C2G C3G 114.2(15) . .
N2S C2S C2T 178.8(15) . .
C4 C3 C2 120.4(14) . .
C2G C3G C4G 122.8(16) . .
C2G C3G C7G 113(3) . .
C4G C3G C7G 124(3) . .
N3S C3S C3T 175(4) . .
C3 C4 C5 121.9(15) . .
C3G C4G C5G 122.6(16) . .
N4S C4S C4T 175(3) . .
C4 C5 C6 116.3(13) . .
C4G C5G C6G 114.4(16) . .
N5S C5S C5T 167(4) . .
C1 C6 C5 123.0(12) . .
C1 C6 N2 117.2(11) . .
C5 C6 N2 119.7(11) . .
C5G C6G C1G 121.2(16) . .
N6S C6S C6T 167(3) . .
C8 C7 N2 113.0(10) . .
O1G C7G C8G 102(2) . .
O1G C7G C3G 119(2) . .
C8G C7G C3G 115(2) . .
C10 C8 C9 115.8(11) . .
C10 C8 C7 123.1(12) . .
C9 C8 C7 121.0(11) . .
C11 C9 C8 123.2(11) . .
C10G C9G C14G 118.0(17) . .
C10G C9G Cl2G 103(3) . .
C14G C9G Cl2G 138(3) . .
C12 C10 C8 124.3(13) . .
C9G C10G C11G 123.1(17) . .
C9 C11 C13 118.4(12) . .
C12G C11G C10G 119.6(17) . .
C12G C11G C15G 124(3) . .
C10G C11G C15G 116(3) . .
C10 C12 C13 120.1(12) . .
C11G C12G C13G 115.6(16) . .
C12 C13 C11 118.2(11) . .
C12 C13 C14 120.9(12) . .
C11 C13 C14 120.9(12) . .
C14G C13G C12G 125.8(17) . .
C13 C14 N3 113.7(11) . .
C13G C14G C9G 116.9(16) . .
C20 C15 C16 121.3(13) . .
C20 C15 N3 117.5(13) . .
C16 C15 N3 121.2(11) . .
C17 C16 C15 117.3(13) . .
C21G C16G C17G 120.2(16) . .
C21G C16G Cl3G 122(2) . .
C17G C16G Cl3G 118(2) . .
C18 C17 C16 122.4(16) . .
C16G C17G C18G 123.5(16) . .
C17 C18 C19 122.7(16) . .
C17G C18G C19G 115.9(16) . .
C17G C18G C22G 124(3) . .
C19G C18G C22G 120(3) . .
C20 C19 C18 114.8(13) . .
C20G C19G C18G 121.1(17) . .
C15 C20 C19 121.3(14) . .
C15 C20 N4 120.3(15) . .
C19 C20 N4 118.3(12) . .
C21G C20G C19G 119.8(17) . .
N4 C21 C22 111.7(10) . .
C16G C21G C20G 119.4(16) . .
C24 C22 C23 119.3(11) . .
C24 C22 C21 121.2(13) . .
C23 C22 C21 119.2(11) . .
C23G C22G C18G 108(3) . .
C23G C22G O2G 103(3) . .
C18G C22G O2G 113(3) . .
C25 C23 C22 119.0(12) . .
C26 C24 C22 121.7(15) . .
C29G C24G C25G 118.2(17) . .
C29G C24G Cl4G 122(3) . .
C25G C24G Cl4G 120(4) . .
C23 C25 C27 121.4(14) . .
C26G C25G C24G 120.8(18) . .
C24 C26 C27 118.8(13) . .
C27G C26G C25G 120.3(18) . .
C25 C27 C26 119.7(12) . .
C25 C27 C28 119.6(13) . .
C26 C27 C28 120.7(11) . .
C28G C27G C26G 119.5(17) . .
C27 C28 N5 115.7(9) . .
C27G C28G C29G 119.9(17) . .
C27G C28G C30G 116(3) . .
C29G C28G C30G 123(3) . .
C34 C29 C30 124.6(13) . .
C34 C29 N5 117.7(10) . .
C30 C29 N5 117.6(9) . .
C28G C29G C24G 121.1(18) . .
C29 C30 C31 115.8(13) . .
O3G C30G C31G 110(4) . .
O3G C30G C28G 100(3) . .
C31G C30G C28G 103(3) . .
C32 C31 C30 117.4(14) . .
C33 C32 C31 123.1(14) . .
C34 C33 C32 118.0(13) . .
C29 C34 C33 120.8(13) . .
C29 C34 N6 116.3(12) . .
C33 C34 N6 122.4(12) . .
C36 C35 N6 110.2(8) . .
C37 C36 C38 118.5(11) . .
C37 C36 C35 123.2(12) . .
C38 C36 C35 118.3(12) . .
C39 C37 C36 122.6(13) . .
C40 C38 C36 118.5(13) . .
C41 C39 C37 121.2(13) . .
C38 C40 C41 119.8(13) . .
C39 C41 C40 119.1(12) . .
C39 C41 C42 120.0(12) . .
C40 C41 C42 120.7(13) . .
N1 C42 C41 111.6(9) . .
C48 C43 C44 120.6(12) . .
C48 C43 N7 117.5(11) . .
C44 C43 N7 121.8(12) . .
C45 C44 C43 118.4(13) . .
C44 C45 C46 123.3(13) . .
C45 C46 C47 119.3(14) . .
C46 C47 C48 119.1(12) . .
C43 C48 C47 119.3(11) . .
C43 C48 N8 118.5(11) . .
C47 C48 N8 122.2(10) . .
C50 C49 N8 113.8(11) . .
C52 C50 C51 120.7(13) . .
C52 C50 C49 123.5(12) . .
C51 C50 C49 115.7(11) . .
C53 C51 C50 118.6(12) . .
C50 C52 C54 118.3(13) . .
C55 C53 C51 121.2(12) . .
C55 C54 C52 120.7(12) . .
C53 C55 C54 120.4(13) . .
C53 C55 C56 120.8(12) . .
C54 C55 C56 118.8(12) . .
C55 C56 N9 112.2(11) . .
C62 C57 C58 125.7(13) . .
C62 C57 N9 111.3(11) . .
C58 C57 N9 122.9(13) . .
C59 C58 C57 120.6(16) . .
C58 C59 C60 117.1(16) . .
C59 C60 C61 122.1(16) . .
C62 C61 C60 120.9(14) . .
N10 C62 C57 125.4(11) . .
N10 C62 C61 120.9(11) . .
C57 C62 C61 113.5(11) . .
N10 C63 C64 121.7(15) . .
C65 C64 C66 116.8(19) . .
C65 C64 C63 117.4(17) . .
C66 C64 C63 125.6(15) . .
C64 C65 C67 117.8(18) . .
C68 C66 C64 127.7(18) . .
C69 C67 C65 123.6(19) . .
C66 C68 C69 118.6(19) . .
C67 C69 C68 114.9(19) . .
C67 C69 C70 118(2) . .
C68 C69 C70 127(2) . .
N11 C70 C69 119.3(18) . .
C76 C71 C72 116.9(19) . .
C76 C71 N11 120.8(17) . .
C72 C71 N11 122.1(19) . .
C71 C72 C73 117(2) . .
C74 C73 C72 123.4(19) . .
C75 C74 C73 121(2) . .
C74 C75 C76 112.2(19) . .
C71 C76 C75 129.4(19) . .
C71 C76 N12 113.5(17) . .
C75 C76 N12 117.0(19) . .
C78 C77 N12 108.1(17) . .
C80 C78 C79 118.9(18) . .
C80 C78 C77 121.8(19) . .
C79 C78 C77 119.2(18) . .
C78 C79 C81 118.3(17) . .
C82 C80 C78 121.0(16) . .
C83 C81 C79 120.8(17) . .
C80 C82 C83 120.3(15) . .
C81 C83 C82 119.8(17) . .
C81 C83 C84 119.4(15) . .
C82 C83 C84 120.7(15) . .
C83 C84 N7 113.9(11) . .
C86 C85 C90 119.4(12) . .
C86 C85 N13 123.4(11) . .
C90 C85 N13 117.2(10) . .
C87 C86 C85 120.9(13) . .
C86 C87 C88 119.1(13) . .
C87 C88 C89 120.6(13) . .
C90 C89 C88 119.8(13) . .
C89 C90 C85 119.9(12) . .
C89 C90 N14 122.6(12) . .
C85 C90 N14 117.4(12) . .
C92 C91 N14 111.6(10) . .
C93 C92 C94 118.8(11) . .
C93 C92 C91 120.5(11) . .
C94 C92 C91 120.6(12) . .
C92 C93 C95 120.6(12) . .
C96 C94 C92 119.9(12) . .
C97 C95 C93 120.3(13) . .
C94 C96 C97 120.3(12) . .
C95 C97 C96 119.9(11) . .
C95 C97 C98 121.3(12) . .
C96 C97 C98 118.8(11) . .
N15 C98 C97 112.4(10) . .
C104 C99 C100 120.6(14) . .
C104 C99 N15 116.3(13) . .
C100 C99 N15 123.1(12) . .
C101 C100 C99 123.3(13) . .
C100 C101 C102 117.7(15) . .
C103 C102 C101 120.4(16) . .
C102 C103 C104 119.6(13) . .
C99 C104 N16 124.4(14) . .
C99 C104 C103 118.3(13) . .
N16 C104 C103 117.2(11) . .
C106 C105 N16 111.6(9) . .
C107 C106 C108 120.6(14) . .
C107 C106 C105 118.4(12) . .
C108 C106 C105 121.0(15) . .
C106 C107 C109 120.2(12) . .
C110 C108 C106 118.7(17) . .
C111 C109 C107 121.4(15) . .
C108 C110 C111 121.4(13) . .
C109 C111 C110 117.7(13) . .
C109 C111 C112 122.7(16) . .
C110 C111 C112 119.7(12) . .
C111 C112 N17 114.4(10) . .
C114 C113 C118 130.6(16) . .
C114 C113 N17 117.9(11) . .
C118 C113 N17 111.4(11) . .
C113 C114 C115 121.8(16) . .
C114 C115 C116 113.8(15) . .
C117 C116 C115 119.0(15) . .
C116 C117 C118 120.8(13) . .
C113 C118 N18 125.2(13) . .
C113 C118 C117 113.6(13) . .
N18 C118 C117 121.2(11) . .
C120 C119 N18 111.6(9) . .
C121 C120 C122 119.0(12) . .
C121 C120 C119 118.2(12) . .
C122 C120 C119 122.8(13) . .
C120 C121 C123 118.9(13) . .
C124 C122 C120 123.5(13) . .
C125 C123 C121 121.6(14) . .
C122 C124 C125 118.3(12) . .
C123 C125 C124 118.7(11) . .
C123 C125 C126 120.4(12) . .
C124 C125 C126 120.9(11) . .
C125 C126 N13 111.6(8) . .
C128 C127 C132 119.6(14) . .
C128 C127 N19 123.0(12) . .
C132 C127 N19 117.4(12) . .
C129 C128 C127 120.9(14) . .
C128 C129 C130 120.8(14) . .
C131 C130 C129 117.9(14) . .
C132 C131 C130 120.8(13) . .
C131 C132 C127 120.0(12) . .
C131 C132 N20 122.1(11) . .
C127 C132 N20 117.9(12) . .
C134 C133 N20 115.4(11) . .
C135 C134 C136 118.4(12) . .
C135 C134 C133 120.0(11) . .
C136 C134 C133 121.6(10) . .
C134 C135 C137 120.8(12) . .
C138 C136 C134 122.8(11) . .
C135 C137 C139 119.5(11) . .
C136 C138 C139 119.6(13) . .
C138 C139 C137 118.8(13) . .
C138 C139 C140 121.0(13) . .
C137 C139 C140 120.1(13) . .
C139 C140 N21 111.9(12) . .
C142 C141 C146 127.2(18) . .
C142 C141 N21 124.7(18) . .
C146 C141 N21 107.8(15) . .
C141 C142 C143 121.9(19) . .
C144 C143 C142 119.4(17) . .
C143 C144 C145 121.0(17) . .
C144 C145 C146 124.2(17) . .
C141 C146 N22 130.4(15) . .
C141 C146 C145 105.8(14) . .
N22 C146 C145 123.5(13) . .
C148 C147 N22 107.2(14) . .
C149 C148 C150 116.9(16) . .
C149 C148 C147 124.2(17) . .
C150 C148 C147 118.3(15) . .
C148 C149 C151 124.1(18) . .
C152 C150 C148 119.6(15) . .
C149 C151 C153 121.6(17) . .
C153 C152 C150 121.8(17) . .
C152 C153 C151 116.0(16) . .
C152 C153 C154 120.5(19) . .
C151 C153 C154 123.5(18) . .
N23 C154 C153 111.7(19) . .
C160 C155 C156 118(2) . .
C160 C155 N23 115.8(18) . .
C156 C155 N23 125(2) . .
C155 C156 C157 119(2) . .
C156 C157 C158 121(2) . .
C159 C158 C157 117(2) . .
C158 C159 C160 120(2) . .
C155 C160 C159 125(2) . .
C155 C160 N24 114.1(18) . .
C159 C160 N24 121(2) . .
C162 C161 N24 110.9(16) . .
C163 C162 C164 118.0(17) . .
C163 C162 C161 123(2) . .
C164 C162 C161 119.0(19) . .
C162 C163 C165 124.5(18) . .
C162 C164 C166 117.6(17) . .
C163 C165 C167 121.6(17) . .
C167 C166 C164 123.7(18) . .
C166 C167 C165 114(2) . .
C166 C167 C168 123.7(18) . .
C165 C167 C168 121.8(17) . .
C167 C168 N19 111.7(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N1 2.022(9) .
Pd1 N2 2.047(11) .
Pd1 Cl2 2.304(3) .
Pd1 Cl1 2.313(3) .
Pd2 N3 2.030(9) .
Pd2 N4 2.035(12) .
Pd2 Cl3 2.302(4) .
Pd2 Cl4 2.304(3) .
Pd3 N6 2.004(11) .
Pd3 N5 2.032(10) .
Pd3 Cl5 2.294(4) .
Pd3 Cl6 2.294(4) .
Pd4 N8 2.032(9) .
Pd4 N7 2.059(10) .
Pd4 Cl7 2.302(3) .
Pd4 Cl8 2.303(3) .
Pd5 N9 1.978(13) .
Pd5 N10 2.065(13) .
Pd5 Cl9 2.292(4) .
Pd5 Cl10 2.293(5) .
Pd6 N12 1.98(2) .
Pd6 N11 1.998(16) .
Pd6 Cl11 2.309(6) .
Pd6 Cl12 2.313(7) .
Pd7 N13 2.038(9) .
Pd7 N14 2.053(11) .
Pd7 Cl14 2.306(3) .
Pd7 Cl13 2.311(3) .
Pd8 N15 2.058(9) .
Pd8 N16 2.059(11) .
Pd8 Cl15 2.297(4) .
Pd8 Cl16 2.305(3) .
Pd9 N17 2.029(11) .
Pd9 N18 2.039(10) .
Pd9 Cl18 2.274(4) .
Pd9 Cl17 2.308(4) .
Pd10 N19 2.048(10) .
Pd10 N20 2.068(10) .
Pd10 Cl19 2.293(4) .
Pd10 Cl20 2.297(3) .
Pd11 N22 1.998(14) .
Pd11 N21 2.033(11) .
Pd11 Cl21 2.303(5) .
Pd11 Cl22 2.310(4) .
Pd12 N23 1.883(16) .
Pd12 N24 1.982(16) .
Pd12 Cl23 2.314(8) .
Pd12 Cl24 2.328(8) .
Cl1G C1G 1.69(2) .
Cl2G C9G 1.78(3) .
Cl3G C16G 1.65(2) .
Cl4G C24G 1.83(3) .
O1G C7G 1.24(2) .
O2G C22G 1.55(3) .
O3G C30G 1.43(3) .
N1 C1 1.429(17) .
N1 C42 1.531(12) .
N1S C1S 1.110(16) .
N2 C6 1.461(15) .
N2 C7 1.522(14) .
N2S C2S 1.155(16) .
N3 C15 1.479(17) .
N3 C14 1.557(14) .
N3S C3S 1.169(12) .
N4 C20 1.468(17) .
N4 C21 1.475(17) .
N4S C4S 1.171(11) .
N5 C28 1.522(15) .
N5 C29 1.551(16) .
N5S C5S 1.165(7) .
N6 C35 1.498(13) .
N6 C34 1.531(17) .
N6S C6S 1.164(7) .
N7 C43 1.461(16) .
N7 C84 1.506(18) .
N8 C48 1.438(15) .
N8 C49 1.541(18) .
N9 C57 1.501(16) .
N9 C56 1.534(17) .
N10 C62 1.324(18) .
N10 C63 1.41(2) .
N11 C70 1.47(2) .
N11 C71 1.50(3) .
N12 C76 1.52(3) .
N12 C77 1.58(2) .
N13 C85 1.464(16) .
N13 C126 1.533(13) .
N14 C90 1.449(16) .
N14 C91 1.516(15) .
N15 C99 1.447(17) .
N15 C98 1.479(15) .
N16 C104 1.430(16) .
N16 C105 1.517(17) .
N17 C112 1.533(16) .
N17 C113 1.555(18) .
N18 C118 1.413(17) .
N18 C119 1.532(13) .
N19 C127 1.473(19) .
N19 C168 1.491(18) .
N20 C132 1.460(15) .
N20 C133 1.481(17) .
N21 C141 1.47(2) .
N21 C140 1.50(2) .
N22 C146 1.40(2) .
N22 C147 1.54(2) .
N23 C154 1.48(2) .
N23 C155 1.50(2) .
N24 C160 1.50(3) .
N24 C161 1.544(19) .
C1 C6 1.355(17) .
C1 C2 1.423(17) .
C1G C2G 1.391(13) .
C1G C6G 1.419(13) .
C1S C1T 1.449(19) .
C2 C3 1.38(2) .
C2G C3G 1.410(13) .
C2S C2T 1.437(17) .
C3 C4 1.37(2) .
C3G C4G 1.410(13) .
C3G C7G 1.49(2) .
C3S C3T 1.440(11) .
C4 C5 1.41(2) .
C4G C5G 1.413(13) .
C4S C4T 1.450(11) .
C5 C6 1.411(18) .
C5G C6G 1.416(13) .
C5S C5T 1.466(7) .
C6S C6T 1.467(6) .
C7 C8 1.479(16) .
C7G C8G 1.43(2) .
C8 C10 1.381(16) .
C8 C9 1.397(18) .
C9 C11 1.382(17) .
C9G C10G 1.404(13) .
C9G C14G 1.412(13) .
C10 C12 1.364(18) .
C10G C11G 1.419(13) .
C11 C13 1.448(17) .
C11G C12G 1.404(13) .
C11G C15G 1.74(3) .
C12 C13 1.387(18) .
C12G C13G 1.407(13) .
C13 C14 1.460(16) .
C13G C14G 1.403(13) .
C15 C20 1.328(18) .
C15 C16 1.418(19) .
C16 C17 1.35(2) .
C16G C21G 1.387(13) .
C16G C17G 1.404(13) .
C17 C18 1.31(2) .
C17G C18G 1.413(13) .
C18 C19 1.42(2) .
C18G C19G 1.436(13) .
C18G C22G 1.53(3) .
C19 C20 1.42(2) .
C19G C20G 1.431(13) .
C20G C21G 1.425(13) .
C21 C22 1.567(17) .
C22 C24 1.376(19) .
C22 C23 1.41(2) .
C22G C23G 1.51(3) .
C23 C25 1.350(18) .
C24 C26 1.359(19) .
C24G C29G 1.397(13) .
C24G C25G 1.399(14) .
C25 C27 1.385(17) .
C25G C26G 1.393(13) .
C26 C27 1.40(2) .
C26G C27G 1.391(13) .
C27 C28 1.507(16) .
C27G C28G 1.388(13) .
C28G C29G 1.396(13) .
C28G C30G 1.57(3) .
C29 C34 1.293(16) .
C29 C30 1.370(18) .
C30 C31 1.39(2) .
C30G C31G 1.51(3) .
C31 C32 1.38(2) .
C32 C33 1.34(2) .
C33 C34 1.34(2) .
C35 C36 1.486(16) .
C36 C37 1.374(19) .
C36 C38 1.439(19) .
C37 C39 1.372(16) .
C38 C40 1.413(17) .
C39 C41 1.361(19) .
C40 C41 1.436(19) .
C41 C42 1.539(16) .
C43 C48 1.388(17) .
C43 C44 1.411(18) .
C44 C45 1.35(2) .
C45 C46 1.39(2) .
C46 C47 1.386(19) .
C47 C48 1.431(18) .
C49 C50 1.527(19) .
C50 C52 1.383(17) .
C50 C51 1.407(17) .
C51 C53 1.399(19) .
C52 C54 1.41(2) .
C53 C55 1.355(17) .
C54 C55 1.38(2) .
C55 C56 1.513(18) .
C57 C62 1.352(15) .
C57 C58 1.408(16) .
C58 C59 1.357(18) .
C59 C60 1.37(2) .
C60 C61 1.430(18) .
C61 C62 1.421(16) .
C63 C64 1.55(3) .
C64 C65 1.34(2) .
C64 C66 1.35(2) .
C65 C67 1.47(3) .
C66 C68 1.29(3) .
C67 C69 1.32(3) .
C68 C69 1.46(3) .
C69 C70 1.51(2) .
C71 C76 1.35(2) .
C71 C72 1.36(2) .
C72 C73 1.42(2) .
C73 C74 1.39(2) .
C74 C75 1.38(2) .
C75 C76 1.41(2) .
C77 C78 1.55(3) .
C78 C80 1.38(2) .
C78 C79 1.41(3) .
C79 C81 1.42(3) .
C80 C82 1.37(2) .
C81 C83 1.34(2) .
C82 C83 1.39(2) .
C83 C84 1.48(2) .
C85 C86 1.383(17) .
C85 C90 1.416(17) .
C86 C87 1.38(2) .
C87 C88 1.384(19) .
C88 C89 1.410(19) .
C89 C90 1.36(2) .
C91 C92 1.510(15) .
C92 C93 1.365(19) .
C92 C94 1.404(17) .
C93 C95 1.443(17) .
C94 C96 1.387(17) .
C95 C97 1.319(18) .
C96 C97 1.421(19) .
C97 C98 1.546(16) .
C99 C104 1.309(18) .
C99 C100 1.391(19) .
C100 C101 1.37(2) .
C101 C102 1.40(2) .
C102 C103 1.36(2) .
C103 C104 1.49(2) .
C105 C106 1.487(18) .
C106 C107 1.34(2) .
C106 C108 1.43(2) .
C107 C109 1.441(19) .
C108 C110 1.41(2) .
C109 C111 1.375(19) .
C110 C111 1.42(2) .
C111 C112 1.476(18) .
C113 C114 1.17(3) .
C113 C118 1.314(15) .
C114 C115 1.47(3) .
C115 C116 1.47(2) .
C116 C117 1.34(2) .
C117 C118 1.49(2) .
C119 C120 1.509(16) .
C120 C121 1.36(2) .
C120 C122 1.372(18) .
C121 C123 1.411(17) .
C122 C124 1.354(17) .
C123 C125 1.363(18) .
C124 C125 1.406(18) .
C125 C126 1.494(16) .
C127 C128 1.38(2) .
C127 C132 1.392(18) .
C128 C129 1.33(2) .
C129 C130 1.43(2) .
C130 C131 1.376(18) .
C131 C132 1.373(19) .
C133 C134 1.464(18) .
C134 C135 1.404(16) .
C134 C136 1.413(17) .
C135 C137 1.41(2) .
C136 C138 1.370(19) .
C137 C139 1.440(19) .
C138 C139 1.426(19) .
C139 C140 1.49(2) .
C141 C142 1.30(2) .
C141 C146 1.37(2) .
C142 C143 1.38(2) .
C143 C144 1.27(2) .
C144 C145 1.32(2) .
C145 C146 1.56(2) .
C147 C148 1.50(2) .
C148 C149 1.34(2) .
C148 C150 1.48(2) .
C149 C151 1.35(2) .
C150 C152 1.41(2) .
C151 C153 1.46(3) .
C152 C153 1.39(3) .
C153 C154 1.488(19) .
C155 C160 1.32(2) .
C155 C156 1.37(2) .
C156 C157 1.41(2) .
C157 C158 1.41(2) .
C158 C159 1.34(2) .
C159 C160 1.36(2) .
C161 C162 1.49(2) .
C162 C163 1.33(3) .
C162 C164 1.43(3) .
C163 C165 1.41(3) .
C164 C166 1.45(3) .
C165 C167 1.41(3) .
C166 C167 1.41(3) .
C167 C168 1.45(3) .
