#------------------------------------------------------------------------------
#$Date: 2022-12-09 09:49:53 +0200 (Fri, 09 Dec 2022) $
#$Revision: 279817 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/19/1551974.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_1551974
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, 0.564(C8 H9 Cl O), 1.35(C2 H3 N), 0.608(H2 O)'
_chemical_formula_sum            'C49.22 H52.35 Cl6.56 N7.35 O1.19 Pd3'
_chemical_formula_weight         1317.65
_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                 90.6680(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.3234(3)
_cell_length_b                   52.7691(10)
_cell_length_c                   19.7513(4)
_cell_measurement_reflns_used    160256
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.02
_cell_volume                     14927.7(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 0.997
_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  0.0900
_diffrn_reflns_av_unetI/netI     0.0948
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_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       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            224120
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_min         3.015
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             5241
_exptl_crystal_size_max          0.590
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.550
_refine_diff_density_min         -1.582
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details
;
 Flack x determined using 15995 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.087(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2289
_refine_ls_number_reflns         67212
_refine_ls_number_restraints     210
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1082P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1725
_refine_ls_wR_factor_ref         0.1980
_reflns_Friedel_coverage         0.948
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.966
_reflns_number_gt                42803
_reflns_number_total             67212
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            2_x.cif
_cod_data_source_block           X-ray-snapshot-2nd-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         5270.62
_cod_original_formula_moiety
'4(C42 H42 Cl6 N6 Pd3), 2.263(C8 H9 Cl O), 5.39(C2 H3 N), 2.432(H2 O)'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        14927.6(5)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C196.88 H209.40 Cl26.26 N29.39 O4.70 Pd12'
_cod_database_code               1551974
_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   0.596
_shelx_estimated_absorpt_t_max   0.935
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 0.75877(5) 0.59723(2) 0.08959(3) 0.04228(19) Uani 1 1 d . . . . .
Pd2 Pd 0.57737(6) 0.59936(2) 0.54059(4) 0.0498(2) Uani 1 1 d . . . . .
Pd3 Pd 0.15145(6) 0.56488(2) 0.22115(4) 0.0511(2) Uani 1 1 d . . . . .
Pd4 Pd 0.46476(6) 0.51066(2) 0.07114(4) 0.0535(2) Uani 1 1 d . . . . .
Pd5 Pd 0.98015(9) 0.42228(2) 0.29855(5) 0.0688(3) Uani 1 1 d . . . . .
Pd6 Pd 0.52023(14) 0.34160(3) 0.14646(9) 0.1121(6) Uani 1 1 d D . . . .
Pd7 Pd -0.26201(5) 0.57617(2) 0.92683(3) 0.04201(19) Uani 1 1 d . . . . .
Pd8 Pd -0.07657(6) 0.57348(2) 0.47561(4) 0.0488(2) Uani 1 1 d . . . . .
Pd9 Pd 0.34643(6) 0.61022(2) 0.79718(4) 0.0535(2) Uani 1 1 d . . . . .
Pd10 Pd 0.03097(6) 0.66366(2) 0.94620(5) 0.0545(2) Uani 1 1 d . . . . .
Pd11 Pd -0.48613(9) 0.74916(2) 0.71451(6) 0.0740(3) Uani 1 1 d . . . . .
Pd12 Pd -0.03059(14) 0.83327(3) 0.85454(10) 0.1214(7) Uani 1 1 d D . . . .
Cl1 Cl 0.73467(18) 0.55393(6) 0.08561(12) 0.0477(6) Uani 1 1 d . . . . .
Cl1G Cl 0.4109(8) 0.5307(2) 0.5236(5) 0.150(4) Uiso 0.695(13) 1 d . . P . .
Cl2 Cl 0.91891(17) 0.59348(6) 0.08793(12) 0.0504(7) Uani 1 1 d . . . . .
Cl2G Cl 0.6909(15) 0.4337(4) 0.0081(10) 0.385(10) Uiso 1 1 d D . . . .
Cl3 Cl 0.6419(2) 0.56072(7) 0.51316(15) 0.0611(8) Uani 1 1 d . . . . .
Cl3G Cl 0.0798(7) 0.64656(18) 0.5033(5) 0.111(3) Uiso 0.568(12) 1 d D . P . .
Cl4 Cl 0.5044(2) 0.58360(7) 0.63538(14) 0.0612(8) Uani 1 1 d . . . . .
Cl5 Cl 0.1845(2) 0.53404(7) 0.29972(17) 0.0703(9) Uani 1 1 d . . . . .
Cl6 Cl 0.1183(2) 0.53601(7) 0.13771(16) 0.0660(8) Uani 1 1 d . . . . .
Cl7 Cl 0.3268(2) 0.51207(7) 0.01042(16) 0.0658(8) Uani 1 1 d . . . . .
Cl8 Cl 0.5544(2) 0.50440(7) -0.02351(14) 0.0606(8) Uani 1 1 d . . . . .
Cl9 Cl 1.0068(4) 0.43454(8) 0.40824(19) 0.0881(12) Uani 1 1 d . . . . .
Cl10 Cl 0.9443(4) 0.38175(8) 0.3303(2) 0.0967(14) Uani 1 1 d . . . . .
Cl11 Cl 0.5942(5) 0.30261(10) 0.1389(3) 0.125(2) Uani 1 1 d . . . . .
Cl12 Cl 0.5216(5) 0.34814(15) 0.0305(3) 0.138(2) Uani 1 1 d . . . . .
Cl13 Cl -0.23759(18) 0.61948(6) 0.93072(12) 0.0485(6) Uani 1 1 d . . . . .
Cl14 Cl -0.42247(17) 0.57984(6) 0.92908(12) 0.0509(7) Uani 1 1 d . . . . .
Cl15 Cl -0.1425(2) 0.61173(6) 0.50297(15) 0.0583(7) Uani 1 1 d . . . . .
Cl16 Cl -0.0036(2) 0.58941(7) 0.38120(13) 0.0573(7) Uani 1 1 d . . . . .
Cl17 Cl 0.3150(2) 0.64194(7) 0.71971(15) 0.0665(8) Uani 1 1 d . . . . .
Cl18 Cl 0.3781(2) 0.63834(7) 0.88183(16) 0.0676(8) Uani 1 1 d . . . . .
Cl19 Cl 0.1683(2) 0.66246(8) 1.00736(16) 0.0675(8) Uani 1 1 d . . . . .
Cl20 Cl -0.0593(2) 0.66971(7) 1.03967(14) 0.0588(7) Uani 1 1 d . . . . .
Cl21 Cl -0.5179(4) 0.73500(9) 0.6064(2) 0.0920(12) Uani 1 1 d . . . . .
Cl22 Cl -0.4465(4) 0.78887(8) 0.6755(2) 0.0961(14) Uani 1 1 d . . . . .
Cl23 Cl -0.1004(5) 0.87255(11) 0.8502(4) 0.154(3) Uani 1 1 d . . . . .
Cl24 Cl -0.0392(7) 0.82966(18) 0.9714(4) 0.186(4) Uani 1 1 d . . . . .
O1G O 0.1844(18) 0.4749(5) 0.3284(13) 0.163(9) Uiso 0.695(13) 1 d D . P . .
O1W O 0.2947(16) 0.3777(4) 0.0683(10) 0.175(7) Uiso 1 1 d . . . . .
O2G O 0.184(3) 0.7240(7) 0.3576(18) 0.202(15) Uiso 0.568(12) 1 d D . P . .
O2W O 0.206(2) 0.7988(6) 0.9666(14) 0.254(12) Uiso 1 1 d . . . . .
O3W O 0.2654(16) 0.7170(4) 0.6982(11) 0.075(6) Uiso 0.432(12) 1 d . . P . .
N1 N 0.6194(6) 0.6042(2) 0.0792(4) 0.048(2) Uani 1 1 d . . . . .
H1N H 0.5956 0.5936 0.0406 0.058 Uiso 1 1 calc R U . . .
N1S N 0.8464(9) 0.5319(2) 0.3409(6) 0.072(3) Uani 1 1 d . . . . .
N2 N 0.7695(6) 0.63579(19) 0.0967(4) 0.046(2) Uani 1 1 d . . . . .
H2N H 0.8167 0.6411 0.0626 0.055 Uiso 1 1 calc R U . . .
N2S N 0.6515(9) 0.6416(3) 0.6764(6) 0.072(3) Uani 1 1 d . . . . .
N3 N 0.6413(7) 0.61584(19) 0.4607(4) 0.050(2) Uani 1 1 d . . . . .
H3N H 0.7086 0.6107 0.4613 0.060 Uiso 1 1 calc R U . . .
N3S N 0.5198(16) 0.4785(6) 0.3769(16) 0.096(10) Uiso 0.4 1 d D . P . .
N4 N 0.5240(7) 0.6346(2) 0.5585(5) 0.054(2) Uani 1 1 d . . . . .
H4N H 0.5418 0.6392 0.6061 0.064 Uiso 1 1 calc R U . . .
N4S N -0.102(2) 0.7178(4) 0.6337(14) 0.200(12) Uiso 0.99(2) 1 d D . P . .
N5 N 0.1850(6) 0.5928(2) 0.2885(4) 0.050(2) Uani 1 1 d . . . . .
H5N H 0.1572 0.5883 0.3332 0.060 Uiso 1 1 calc R U . . .
N5S N 0.423(3) 0.6790(8) 0.2417(15) 0.278(19) Uiso 1 1 d D . . . .
N6 N 0.1157(6) 0.5945(2) 0.1609(4) 0.050(2) Uani 1 1 d . . . . .
H6N H 0.0494 0.5911 0.1472 0.060 Uiso 1 1 calc R U . . .
N6S N 0.0744(18) 0.4955(5) 0.7759(11) 0.166(9) Uiso 1 1 d D . . . .
N7 N 0.3949(7) 0.5149(2) 0.1609(5) 0.059(3) Uani 1 1 d . . . . .
H7N H 0.3508 0.5295 0.1549 0.070 Uiso 1 1 calc R U . . .
N8 N 0.5817(6) 0.5108(2) 0.1299(4) 0.052(2) Uani 1 1 d . . . . .
H8N H 0.6280 0.5225 0.1087 0.063 Uiso 1 1 calc R U . . .
N9 N 1.0288(8) 0.4555(2) 0.2664(5) 0.067(3) Uani 1 1 d . . . . .
H9N H 1.0900 0.4578 0.2906 0.080 Uiso 1 1 calc R U . . .
N10 N 0.9609(12) 0.4157(3) 0.1965(6) 0.098(5) Uani 1 1 d . . . . .
H10N H 0.9853 0.3984 0.1865 0.118 Uiso 1 1 calc R U . . .
N11 N 0.5106(11) 0.3395(3) 0.2417(9) 0.164(9) Uani 1 1 d D U . . .
H11N H 0.4847 0.3222 0.2490 0.197 Uiso 1 1 calc R U . . .
N12 N 0.4528(13) 0.3742(3) 0.1592(9) 0.110(5) Uani 1 1 d . . . . .
H12N H 0.4035 0.3761 0.1233 0.132 Uiso 1 1 calc R U . . .
N13 N -0.1228(5) 0.57004(18) 0.9364(4) 0.043(2) Uani 1 1 d . . . . .
H13N H -0.0988 0.5807 0.9748 0.051 Uiso 1 1 calc R U . . .
N14 N -0.2721(6) 0.5374(2) 0.9192(4) 0.050(2) Uani 1 1 d . . . . .
H14N H -0.3188 0.5322 0.9537 0.060 Uiso 1 1 calc R U . . .
N15 N -0.1406(7) 0.5566(2) 0.5568(4) 0.053(2) Uani 1 1 d . . . . .
H15N H -0.2080 0.5615 0.5551 0.064 Uiso 1 1 calc R U . . .
N16 N -0.0223(7) 0.5379(2) 0.4592(4) 0.053(2) Uani 1 1 d . . . . .
H16N H -0.0375 0.5334 0.4111 0.064 Uiso 1 1 calc R U . . .
N17 N 0.3141(6) 0.5829(2) 0.7277(4) 0.052(2) Uani 1 1 d . . . . .
H17N H 0.3431 0.5876 0.6836 0.062 Uiso 1 1 calc R U . . .
N18 N 0.3815(6) 0.5802(2) 0.8570(4) 0.052(2) Uani 1 1 d . . . . .
H18N H 0.4476 0.5835 0.8713 0.063 Uiso 1 1 calc R U . . .
N19 N 0.1000(7) 0.6589(2) 0.8564(5) 0.060(3) Uani 1 1 d . . . . .
H19N H 0.1430 0.6442 0.8633 0.072 Uiso 1 1 calc R U . . .
N20 N -0.0876(6) 0.6637(2) 0.8842(4) 0.051(2) Uani 1 1 d . . . . .
H20N H -0.1346 0.6522 0.9053 0.061 Uiso 1 1 calc R U . . .
N21 N -0.5397(8) 0.7167(2) 0.7517(6) 0.065(3) Uani 1 1 d . . . . .
H21N H -0.6023 0.7146 0.7295 0.078 Uiso 1 1 calc R U . . .
N22 N -0.4554(9) 0.7583(2) 0.8117(7) 0.077(3) Uani 1 1 d . U . . .
H22N H -0.4780 0.7760 0.8192 0.093 Uiso 1 1 calc R U . . .
N23 N -0.0227(11) 0.8334(3) 0.7566(7) 0.106(4) Uani 1 1 d D U . . .
H23N H 0.0035 0.8503 0.7441 0.127 Uiso 1 1 calc R U . . .
N24 N 0.0327(13) 0.8003(3) 0.8504(10) 0.116(6) Uani 1 1 d . . . . .
H24N H 0.0822 0.8005 0.8866 0.139 Uiso 1 1 calc R U . . .
C1 C 0.6080(8) 0.6302(2) 0.0607(5) 0.050(3) Uani 1 1 d . . . . .
C1G C 0.3364(16) 0.5079(4) 0.5113(15) 0.150(13) Uiso 0.695(13) 1 d D . P . .
C1S C 0.8714(9) 0.5412(3) 0.2925(6) 0.059(3) Uani 1 1 d . . . . .
C1T C 0.9032(10) 0.5536(3) 0.2316(6) 0.064(4) Uani 1 1 d . . . . .
H1A H 0.9409 0.5684 0.2438 0.077 Uiso 1 1 calc R U . . .
H1B H 0.8491 0.5590 0.2044 0.077 Uiso 1 1 calc R U . . .
H1C H 0.9410 0.5417 0.2054 0.077 Uiso 1 1 calc R U . . .
C2 C 0.5241(8) 0.6387(3) 0.0308(5) 0.055(3) Uani 1 1 d . . . . .
H2 H 0.4749 0.6273 0.0200 0.066 Uiso 1 1 calc R U . . .
C2G C 0.3256(19) 0.5008(5) 0.4429(14) 0.169(15) Uiso 0.695(13) 1 d D . P . .
H2G H 0.3579 0.5090 0.4073 0.203 Uiso 0.695(13) 1 calc R U P . .
C2S C 0.6278(8) 0.6315(3) 0.7249(6) 0.053(3) Uani 1 1 d . . . . .
C2T C 0.5951(8) 0.6192(3) 0.7857(6) 0.059(3) Uani 1 1 d . . . . .
H2A H 0.6481 0.6115 0.8098 0.071 Uiso 1 1 calc R U . . .
H2B H 0.5497 0.6061 0.7735 0.071 Uiso 1 1 calc R U . . .
H2C H 0.5654 0.6318 0.8150 0.071 Uiso 1 1 calc R U . . .
C3 C 0.5159(9) 0.6650(3) 0.0174(6) 0.057(3) Uani 1 1 d . . . . .
H3 H 0.4606 0.6711 -0.0041 0.069 Uiso 1 1 calc R U . . .
C3G C 0.263(2) 0.4804(5) 0.4312(12) 0.22(2) Uiso 0.695(13) 1 d D . P . .
C3S C 0.5917(15) 0.4854(5) 0.3976(12) 0.051(6) Uiso 0.4 1 d D . P . .
C3T C 0.6743(14) 0.4969(4) 0.4288(11) 0.036(5) Uiso 0.4 1 d D . P . .
H3A H 0.7112 0.5053 0.3939 0.043 Uiso 0.4 1 calc R U P . .
H3B H 0.7121 0.4837 0.4507 0.043 Uiso 0.4 1 calc R U P . .
H3C H 0.6551 0.5093 0.4627 0.043 Uiso 0.4 1 calc R U P . .
C4 C 0.5842(12) 0.6818(3) 0.0340(6) 0.071(4) Uani 1 1 d . . . . .
H4 H 0.5742 0.6994 0.0274 0.085 Uiso 1 1 calc R U . . .
C4G C 0.211(2) 0.4687(6) 0.4840(16) 0.173(16) Uiso 0.695(13) 1 d D . P . .
H4G H 0.1668 0.4560 0.4723 0.208 Uiso 0.695(13) 1 calc R U P . .
C4S C -0.1244(18) 0.6976(4) 0.6137(12) 0.138(9) Uiso 0.99(2) 1 d D . P . .
C4T C -0.1652(13) 0.6754(3) 0.5829(8) 0.091(6) Uiso 0.99(2) 1 d D . P . .
H4A H -0.2144 0.6687 0.6121 0.109 Uiso 0.99(2) 1 calc R U P . .
H4B H -0.1170 0.6625 0.5770 0.109 Uiso 0.99(2) 1 calc R U P . .
H4C H -0.1922 0.6799 0.5387 0.109 Uiso 0.99(2) 1 calc R U P . .
C5 C 0.6717(9) 0.6730(2) 0.0617(6) 0.056(3) Uani 1 1 d . . . . .
H5 H 0.7219 0.6842 0.0714 0.067 Uiso 1 1 calc R U . . .
C5G C 0.223(2) 0.4753(6) 0.5532(14) 0.163(15) Uiso 0.695(13) 1 d D . P . .
H5G H 0.1885 0.4677 0.5886 0.196 Uiso 0.695(13) 1 calc R U P . .
C5S C 0.372(3) 0.6850(8) 0.1978(15) 0.215(16) Uiso 1 1 d D . . . .
C5T C 0.3236(15) 0.6906(4) 0.1344(10) 0.109(6) Uiso 1 1 d D . . . .
H5A H 0.3339 0.6767 0.1023 0.131 Uiso 1 1 calc R U . . .
H5B H 0.3474 0.7064 0.1155 0.131 Uiso 1 1 calc R U . . .
H5C H 0.2566 0.6922 0.1428 0.131 Uiso 1 1 calc R U . . .
C6 C 0.6790(7) 0.6464(2) 0.0738(5) 0.050(3) Uani 1 1 d . . . . .
C6G C 0.291(2) 0.4943(6) 0.5643(12) 0.146(13) Uiso 0.695(13) 1 d D . P . .
H6G H 0.3081 0.4983 0.6098 0.175 Uiso 0.695(13) 1 calc R U P . .
C6S C 0.118(2) 0.4852(5) 0.8182(13) 0.172(12) Uiso 1 1 d D . . . .
C6T C 0.1713(19) 0.4788(5) 0.8796(12) 0.156(10) Uiso 1 1 d D . . . .
H6A H 0.1357 0.4836 0.9196 0.187 Uiso 1 1 calc R U . . .
H6B H 0.2309 0.4879 0.8795 0.187 Uiso 1 1 calc R U . . .
H6C H 0.1831 0.4605 0.8805 0.187 Uiso 1 1 calc R U . . .
C7 C 0.8036(8) 0.6455(3) 0.1641(5) 0.054(3) Uani 1 1 d . . . . .
H7 H 0.8700 0.6407 0.1701 0.065 Uiso 1 1 calc R U . . .
H8 H 0.8002 0.6643 0.1638 0.065 Uiso 1 1 calc R U . . .
C7G C 0.259(2) 0.4720(5) 0.3604(13) 0.117(9) Uiso 0.695(13) 1 d D . P . .
H7G H 0.3086 0.4816 0.3357 0.141 Uiso 0.695(13) 1 calc R U P . .
C8 C 0.7503(8) 0.6359(2) 0.2226(5) 0.048(3) Uani 1 1 d . . . . .
C8G C 0.2758(19) 0.4459(4) 0.3495(12) 0.097(7) Uiso 0.695(13) 1 d D . P . .
H8G H 0.2827 0.4427 0.3009 0.116 Uiso 0.695(13) 1 calc R U P . .
H8H H 0.2231 0.4360 0.3666 0.116 Uiso 0.695(13) 1 calc R U P . .
H8I H 0.3331 0.4408 0.3735 0.116 Uiso 0.695(13) 1 calc R U P . .
C9 C 0.7826(8) 0.6160(3) 0.2603(5) 0.052(3) Uani 1 1 d . . . . .
H9 H 0.8405 0.6087 0.2482 0.063 Uiso 1 1 calc R U . . .
C9G C 0.7700(18) 0.4093(6) -0.0182(12) 0.244(18) Uiso 1 1 d D . . . .
C10 C 0.6659(8) 0.6456(3) 0.2415(5) 0.052(3) Uani 1 1 d . . . . .
H10 H 0.6417 0.6595 0.2165 0.063 Uiso 1 1 calc R U . . .
C10G C 0.844(2) 0.4202(6) -0.0532(12) 0.47(5) Uiso 1 1 d D . . . .
H10G H 0.8420 0.4378 -0.0632 0.566 Uiso 1 1 calc R U . . .
C11 C 0.7364(8) 0.6059(3) 0.3149(5) 0.053(3) Uani 1 1 d . . . . .
H11 H 0.7625 0.5923 0.3404 0.064 Uiso 1 1 calc R U . . .
C11G C 0.9236(19) 0.4061(7) -0.0744(11) 0.32(3) Uiso 1 1 d D . . . .
C12 C 0.6133(8) 0.6364(3) 0.2945(5) 0.056(3) Uani 1 1 d . . . . .
H12 H 0.5544 0.6436 0.3047 0.067 Uiso 1 1 calc R U . . .
C12G C 0.928(2) 0.3802(7) -0.0565(17) 0.256(19) Uiso 1 1 d D . . . .
H12G H 0.9792 0.3700 -0.0692 0.307 Uiso 1 1 calc R U . . .
C13 C 0.6485(8) 0.6166(2) 0.3319(5) 0.048(3) Uani 1 1 d . . . . .
C13G C 0.854(2) 0.3700(5) -0.0196(16) 0.216(15) Uiso 1 1 d D . . . .
H13G H 0.8602 0.3533 -0.0021 0.259 Uiso 1 1 calc R U . . .
C14 C 0.5964(9) 0.6073(3) 0.3921(5) 0.054(3) Uani 1 1 d . . . . .
H14 H 0.5942 0.5885 0.3908 0.065 Uiso 1 1 calc R U . . .
H15 H 0.5314 0.6136 0.3895 0.065 Uiso 1 1 calc R U . . .
C14G C 0.771(2) 0.3830(6) -0.0070(16) 0.27(2) Uiso 1 1 d D . . . .
H14G H 0.7171 0.3744 0.0086 0.320 Uiso 1 1 calc R U . . .
C15 C 0.6359(9) 0.6437(3) 0.4692(5) 0.057(3) Uani 1 1 d . . . . .
C15G C 1.0001(13) 0.4228(3) -0.1117(9) 0.095(5) Uiso 1 1 d D . . . .
C16 C 0.6918(9) 0.6605(3) 0.4313(6) 0.061(3) Uani 1 1 d . . . . .
H16 H 0.7374 0.6541 0.4011 0.073 Uiso 1 1 calc R U . . .
C16G C 0.1629(14) 0.6680(4) 0.5127(12) 0.095(9) Uiso 0.568(12) 1 d D . P . .
C17 C 0.6793(12) 0.6862(3) 0.4386(6) 0.074(4) Uani 1 1 d . . . . .
H17 H 0.7122 0.6979 0.4113 0.088 Uiso 1 1 calc R U . . .
C17G C 0.1799(17) 0.6840(4) 0.4579(11) 0.114(11) Uiso 0.568(12) 1 d D . P . .
H17G H 0.1413 0.6824 0.4187 0.136 Uiso 0.568(12) 1 calc R U P . .
C18 C 0.6195(12) 0.6942(3) 0.4852(8) 0.077(4) Uani 1 1 d . . . . .
H18 H 0.6132 0.7120 0.4905 0.092 Uiso 1 1 calc R U . . .
C18G C 0.250(2) 0.7024(4) 0.4574(13) 0.119(11) Uiso 0.568(12) 1 d D U P . .
C19 C 0.5662(11) 0.6792(3) 0.5261(7) 0.065(3) Uani 1 1 d . . . . .
H19 H 0.5256 0.6859 0.5593 0.078 Uiso 1 1 calc R U . . .
C19G C 0.308(2) 0.7036(7) 0.5170(18) 0.20(2) Uiso 0.568(12) 1 d D U P . .
H19G H 0.3586 0.7151 0.5189 0.245 Uiso 0.568(12) 1 calc R U P . .
C20 C 0.5773(9) 0.6512(4) 0.5143(5) 0.076(5) Uani 1 1 d . . . . .
C20G C 0.289(3) 0.6878(8) 0.5738(17) 0.22(3) Uiso 0.568(12) 1 d D U P . .
H20G H 0.3256 0.6894 0.6139 0.266 Uiso 0.568(12) 1 calc R U P . .
C21G C 0.216(2) 0.6696(6) 0.5714(12) 0.137(14) Uiso 0.568(12) 1 d D . P . .
H21G H 0.2041 0.6589 0.6090 0.165 Uiso 0.568(12) 1 calc R U P . .
C21 C 0.4224(9) 0.6375(3) 0.5529(6) 0.061(3) Uani 1 1 d . . . . .
H21 H 0.4061 0.6557 0.5557 0.074 Uiso 1 1 calc R U . . .
H22 H 0.3925 0.6287 0.5912 0.074 Uiso 1 1 calc R U . . .
C22 C 0.3843(8) 0.6264(3) 0.4850(6) 0.051(3) Uani 1 1 d . . . . .
C22G C 0.267(3) 0.7181(7) 0.3953(17) 0.162(18) Uiso 0.568(12) 1 d D . P . .
H22G H 0.2915 0.7347 0.4123 0.195 Uiso 0.568(12) 1 calc R U P . .
C23 C 0.3583(9) 0.6011(3) 0.4829(5) 0.067(4) Uani 1 1 d . . . . .
H23 H 0.3623 0.5910 0.5227 0.080 Uiso 1 1 calc R U . . .
C23G C 0.342(3) 0.7076(10) 0.354(2) 0.22(3) Uiso 0.568(12) 1 d D . P . .
H23G H 0.3998 0.7070 0.3806 0.262 Uiso 0.568(12) 1 calc R U P . .
H23H H 0.3508 0.7183 0.3141 0.262 Uiso 0.568(12) 1 calc R U P . .
H23I H 0.3247 0.6904 0.3394 0.262 Uiso 0.568(12) 1 calc R U P . .
C24 C 0.3812(8) 0.6411(3) 0.4277(6) 0.061(3) Uani 1 1 d . . . . .
H24 H 0.4001 0.6583 0.4299 0.073 Uiso 1 1 calc R U . . .
C25 C 0.3269(9) 0.5906(3) 0.4233(6) 0.061(3) Uani 1 1 d . . . . .
H25 H 0.3082 0.5733 0.4216 0.073 Uiso 1 1 calc R U . . .
C26 C 0.3511(10) 0.6311(3) 0.3668(6) 0.066(4) Uani 1 1 d . . . . .
H26 H 0.3496 0.6413 0.3272 0.079 Uiso 1 1 calc R U . . .
C27 C 0.3229(8) 0.6059(3) 0.3641(5) 0.056(3) Uani 1 1 d . . . . .
C28 C 0.2906(8) 0.5942(3) 0.2977(5) 0.059(3) Uani 1 1 d . . . . .
H28 H 0.3163 0.5768 0.2948 0.071 Uiso 1 1 calc R U . . .
H29 H 0.3168 0.6041 0.2600 0.071 Uiso 1 1 calc R U . . .
C29 C 0.1387(6) 0.6172(2) 0.2635(4) 0.036(2) Uani 1 1 d . . . . .
C30 C 0.1359(9) 0.6375(3) 0.3094(7) 0.064(3) Uani 1 1 d . . . . .
H30 H 0.1553 0.6358 0.3553 0.077 Uiso 1 1 calc R U . . .
C31 C 0.1024(12) 0.6602(3) 0.2824(8) 0.081(4) Uani 1 1 d . . . . .
H31 H 0.1022 0.6754 0.3082 0.097 Uiso 1 1 calc R U . . .
C32 C 0.0686(9) 0.6595(3) 0.2147(7) 0.061(3) Uani 1 1 d . . . . .
H32 H 0.0395 0.6743 0.1968 0.073 Uiso 1 1 calc R U . . .
C33 C 0.0750(9) 0.6400(3) 0.1761(6) 0.062(3) Uani 1 1 d . . . . .
H33 H 0.0537 0.6408 0.1304 0.075 Uiso 1 1 calc R U . . .
C34 C 0.1122(8) 0.6181(3) 0.2007(6) 0.053(3) Uani 1 1 d . . . . .
C35 C 0.1666(8) 0.5976(3) 0.0955(5) 0.052(3) Uani 1 1 d . . . . .
H35 H 0.1482 0.6139 0.0743 0.063 Uiso 1 1 calc R U . . .
H36 H 0.1485 0.5837 0.0642 0.063 Uiso 1 1 calc R U . . .
C36 C 0.2706(7) 0.5972(3) 0.1064(5) 0.055(3) Uani 1 1 d . . . . .
C37 C 0.3237(8) 0.5765(3) 0.0916(5) 0.052(3) Uani 1 1 d . . . . .
H37 H 0.2947 0.5619 0.0723 0.062 Uiso 1 1 calc R U . . .
C38 C 0.3143(8) 0.6196(2) 0.1339(6) 0.053(3) Uani 1 1 d . . . . .
H38 H 0.2792 0.6346 0.1413 0.064 Uiso 1 1 calc R U . . .
C39 C 0.4171(7) 0.5762(2) 0.1037(5) 0.050(3) Uani 1 1 d . . . . .
H39 H 0.4523 0.5617 0.0910 0.059 Uiso 1 1 calc R U . . .
C40 C 0.4115(7) 0.6187(3) 0.1499(5) 0.052(3) Uani 1 1 d . . . . .
H40 H 0.4421 0.6327 0.1708 0.063 Uiso 1 1 calc R U . . .
C41 C 0.4617(8) 0.5961(3) 0.1336(5) 0.051(3) Uani 1 1 d . . . . .
C42 C 0.5684(7) 0.5954(3) 0.1439(5) 0.054(3) Uani 1 1 d . . . . .
H42 H 0.5882 0.5779 0.1554 0.065 Uiso 1 1 calc R U . . .
H43 H 0.5862 0.6066 0.1821 0.065 Uiso 1 1 calc R U . . .
C43 C 0.4652(8) 0.5226(3) 0.2127(6) 0.054(3) Uani 1 1 d . . . . .
C44 C 0.4383(10) 0.5328(3) 0.2773(6) 0.069(4) Uani 1 1 d . . . . .
H44 H 0.3745 0.5339 0.2896 0.083 Uiso 1 1 calc R U . . .
C45 C 0.5059(10) 0.5406(3) 0.3193(7) 0.067(4) Uani 1 1 d . . . . .
H45 H 0.4888 0.5468 0.3626 0.081 Uiso 1 1 calc R U . . .
C46 C 0.5990(10) 0.5402(3) 0.3034(6) 0.069(4) Uani 1 1 d . . . . .
H46 H 0.6441 0.5467 0.3345 0.083 Uiso 1 1 calc R U . . .
C47 C 0.6268(9) 0.5303(3) 0.2420(6) 0.057(3) Uani 1 1 d . . . . .
H47 H 0.6910 0.5298 0.2305 0.069 Uiso 1 1 calc R U . . .
C48 C 0.5588(9) 0.5209(3) 0.1968(6) 0.063(3) Uani 1 1 d . . . . .
C49 C 0.6241(8) 0.4841(3) 0.1319(6) 0.056(3) Uani 1 1 d . . . . .
H49 H 0.5780 0.4723 0.1515 0.067 Uiso 1 1 calc R U . . .
H50 H 0.6362 0.4785 0.0850 0.067 Uiso 1 1 calc R U . . .
C50 C 0.7144(9) 0.4823(2) 0.1728(5) 0.055(3) Uani 1 1 d . . . . .
C51 C 0.7929(9) 0.4910(3) 0.1414(6) 0.059(3) Uani 1 1 d . . . . .
H51 H 0.7894 0.4977 0.0968 0.071 Uiso 1 1 calc R U . . .
C52 C 0.7190(9) 0.4734(3) 0.2387(6) 0.058(3) Uani 1 1 d . . . . .
H52 H 0.6638 0.4681 0.2608 0.070 Uiso 1 1 calc R U . . .
C53 C 0.8806(9) 0.4897(3) 0.1771(6) 0.063(3) Uani 1 1 d . . . . .
H53 H 0.9361 0.4954 0.1559 0.075 Uiso 1 1 calc R U . . .
C54 C 0.8041(10) 0.4724(2) 0.2721(7) 0.062(3) Uani 1 1 d . . . . .
H54 H 0.8069 0.4661 0.3171 0.075 Uiso 1 1 calc R U . . .
C55 C 0.8841(8) 0.4803(2) 0.2420(6) 0.052(3) Uani 1 1 d . . . . .
C56 C 0.9751(10) 0.4792(3) 0.2799(7) 0.064(3) Uani 1 1 d . . . . .
H56 H 1.0136 0.4940 0.2671 0.077 Uiso 1 1 calc R U . . .
H57 H 0.9630 0.4804 0.3290 0.077 Uiso 1 1 calc R U . . .
C57 C 1.0529(8) 0.4532(2) 0.1931(6) 0.059(3) Uani 1 1 d D . . . .
C58 C 1.1093(8) 0.4702(3) 0.1590(7) 0.075(4) Uani 1 1 d D . . . .
H58 H 1.1346 0.4844 0.1827 0.090 Uiso 1 1 calc R U . . .
C59 C 1.1291(10) 0.4671(3) 0.0925(8) 0.075(4) Uani 1 1 d D . . . .
H59 H 1.1674 0.4790 0.0695 0.090 Uiso 1 1 calc R U . . .
C60 C 1.0923(12) 0.4466(3) 0.0593(9) 0.103(7) Uani 1 1 d D . . . .
H60 H 1.1055 0.4439 0.0129 0.124 Uiso 1 1 calc R U . . .
C61 C 1.0347(11) 0.4292(3) 0.0945(7) 0.080(4) Uani 1 1 d D . . . .
H61 H 1.0087 0.4152 0.0707 0.096 Uiso 1 1 calc R U . . .
C62 C 1.0146(7) 0.43230(18) 0.1646(6) 0.042(2) Uani 1 1 d D . . . .
C63 C 0.8626(14) 0.4164(3) 0.1756(8) 0.084(5) Uani 1 1 d . . . . .
H63 H 0.8606 0.4147 0.1257 0.101 Uiso 1 1 calc R U . . .
H64 H 0.8389 0.4336 0.1861 0.101 Uiso 1 1 calc R U . . .
C64 C 0.7913(15) 0.3970(4) 0.2049(8) 0.092(5) Uani 1 1 d . . . . .
C65 C 0.7969(16) 0.3737(4) 0.1816(10) 0.106(6) Uani 1 1 d . . . . .
H65 H 0.8412 0.3694 0.1481 0.128 Uiso 1 1 calc R U . . .
C66 C 0.7361(13) 0.4014(3) 0.2582(8) 0.080(5) Uani 1 1 d . . . . .
H66 H 0.7362 0.4182 0.2760 0.096 Uiso 1 1 calc R U . . .
C67 C 0.7338(15) 0.3548(4) 0.2083(10) 0.101(6) Uani 1 1 d . . . . .
H67 H 0.7344 0.3384 0.1883 0.121 Uiso 1 1 calc R U . . .
C68 C 0.6815(16) 0.3846(3) 0.2883(9) 0.099(6) Uani 1 1 d . . . . .
H68 H 0.6477 0.3891 0.3276 0.119 Uiso 1 1 calc R U . . .
C69 C 0.6742(16) 0.3589(3) 0.2600(11) 0.106(7) Uani 1 1 d D . . . .
C70 C 0.6025(16) 0.3388(3) 0.2804(10) 0.133(9) Uani 1 1 d D U . . .
H70 H 0.6307 0.3219 0.2743 0.160 Uiso 1 1 calc R U . . .
H71 H 0.5894 0.3409 0.3292 0.160 Uiso 1 1 calc R U . . .
C71 C 0.4434(15) 0.3554(4) 0.2711(11) 0.150(9) Uani 1 1 d D U . . .
C72 C 0.4046(16) 0.3552(3) 0.3328(11) 0.149(10) Uani 1 1 d D U . . .
H72 H 0.4260 0.3438 0.3668 0.179 Uiso 1 1 calc R U . . .
C73 C 0.3308(18) 0.3724(5) 0.3458(13) 0.185(14) Uani 1 1 d D . . . .
H73 H 0.3072 0.3730 0.3906 0.222 Uiso 1 1 calc R U . . .
C74 C 0.2912(18) 0.3882(5) 0.2991(14) 0.167(13) Uani 1 1 d D . . . .
H74 H 0.2377 0.3980 0.3101 0.200 Uiso 1 1 calc R U . . .
C75 C 0.3301(15) 0.3898(3) 0.2357(13) 0.134(10) Uani 1 1 d D . . . .
H75 H 0.3068 0.4006 0.2009 0.161 Uiso 1 1 calc R U . . .
C76 C 0.4083(13) 0.3738(4) 0.2277(12) 0.118(8) Uani 1 1 d D U . . .
C77 C 0.5253(14) 0.3954(4) 0.1518(12) 0.118(7) Uani 1 1 d . . . . .
H77 H 0.5546 0.3945 0.1067 0.142 Uiso 1 1 calc R U . . .
H78 H 0.5748 0.3936 0.1868 0.142 Uiso 1 1 calc R U . . .
C78 C 0.4739(13) 0.4215(3) 0.1603(9) 0.085(5) Uani 1 1 d . . . . .
C79 C 0.4238(14) 0.4311(4) 0.1056(8) 0.095(6) Uani 1 1 d . . . . .
H79 H 0.4168 0.4217 0.0648 0.113 Uiso 1 1 calc R U . . .
C80 C 0.4787(12) 0.4346(3) 0.2209(8) 0.079(4) Uani 1 1 d . . . . .
H80 H 0.5120 0.4276 0.2584 0.095 Uiso 1 1 calc R U . . .
C81 C 0.3813(10) 0.4567(3) 0.1132(7) 0.069(4) Uani 1 1 d . . . . .
H81 H 0.3523 0.4649 0.0756 0.083 Uiso 1 1 calc R U . . .
C82 C 0.4344(9) 0.4581(3) 0.2271(7) 0.063(3) Uani 1 1 d . . . . .
H82 H 0.4389 0.4672 0.2684 0.076 Uiso 1 1 calc R U . . .
C83 C 0.3846(10) 0.4680(3) 0.1735(7) 0.067(4) Uani 1 1 d . . . . .
C84 C 0.3379(10) 0.4924(3) 0.1810(7) 0.070(4) Uani 1 1 d . . . . .
H84 H 0.3198 0.4945 0.2289 0.084 Uiso 1 1 calc R U . . .
H85 H 0.2799 0.4923 0.1533 0.084 Uiso 1 1 calc R U . . .
C85 C -0.1100(8) 0.5431(2) 0.9551(5) 0.048(3) Uani 1 1 d . . . . .
C86 C -0.0292(8) 0.5343(3) 0.9865(5) 0.054(3) Uani 1 1 d . . . . .
H86 H 0.0198 0.5457 0.9977 0.064 Uiso 1 1 calc R U . . .
C87 C -0.0203(9) 0.5088(3) 1.0014(6) 0.060(3) Uani 1 1 d . . . . .
H87 H 0.0337 0.5028 1.0246 0.072 Uiso 1 1 calc R U . . .
C88 C -0.0911(9) 0.4922(3) 0.9822(6) 0.059(3) Uani 1 1 d . . . . .
H88 H -0.0827 0.4744 0.9880 0.071 Uiso 1 1 calc R U . . .
C89 C -0.1733(9) 0.5014(3) 0.9548(6) 0.062(3) Uani 1 1 d . . . . .
H89 H -0.2234 0.4901 0.9456 0.074 Uiso 1 1 calc R U . . .
C90 C -0.1831(8) 0.5261(3) 0.9411(5) 0.052(3) Uani 1 1 d . . . . .
C91 C -0.3074(9) 0.5268(2) 0.8526(5) 0.051(3) Uani 1 1 d . . . . .
H91 H -0.3743 0.5311 0.8466 0.061 Uiso 1 1 calc R U . . .
H92 H -0.3015 0.5081 0.8530 0.061 Uiso 1 1 calc R U . . .
C92 C -0.2519(7) 0.5377(2) 0.7933(5) 0.048(3) Uani 1 1 d . . . . .
C93 C -0.2888(9) 0.5569(3) 0.7544(6) 0.058(3) Uani 1 1 d . . . . .
H93 H -0.3485 0.5637 0.7644 0.070 Uiso 1 1 calc R U . . .
C94 C -0.1669(8) 0.5267(3) 0.7768(5) 0.053(3) Uani 1 1 d . . . . .
H94 H -0.1431 0.5128 0.8022 0.063 Uiso 1 1 calc R U . . .
C95 C -0.2363(8) 0.5667(3) 0.6986(5) 0.056(3) Uani 1 1 d . . . . .
H95 H -0.2601 0.5804 0.6727 0.068 Uiso 1 1 calc R U . . .
C96 C -0.1176(8) 0.5363(3) 0.7234(5) 0.054(3) Uani 1 1 d . . . . .
H96 H -0.0582 0.5294 0.7131 0.065 Uiso 1 1 calc R U . . .
C97 C -0.1545(8) 0.5564(3) 0.6832(5) 0.052(3) Uani 1 1 d . . . . .
C98 C -0.1019(8) 0.5658(3) 0.6211(5) 0.053(3) Uani 1 1 d . . . . .
H98 H -0.1025 0.5845 0.6208 0.064 Uiso 1 1 calc R U . . .
H99 H -0.0360 0.5602 0.6250 0.064 Uiso 1 1 calc R U . . .
C99 C -0.1358(9) 0.5296(3) 0.5453(6) 0.057(3) Uani 1 1 d . . . . .
C100 C -0.1890(10) 0.5124(3) 0.5824(6) 0.062(3) Uani 1 1 d . . . . .
H100 H -0.2308 0.5188 0.6152 0.074 Uiso 1 1 calc R U . . .
C101 C -0.1832(12) 0.4874(3) 0.5733(7) 0.081(5) Uani 1 1 d . . . . .
H101 H -0.2230 0.4763 0.5976 0.097 Uiso 1 1 calc R U . . .
C102 C -0.1176(13) 0.4774(3) 0.5275(6) 0.077(4) Uani 1 1 d . . . . .
H102 H -0.1115 0.4596 0.5222 0.093 Uiso 1 1 calc R U . . .
C103 C -0.0616(11) 0.4939(3) 0.4899(7) 0.073(4) Uani 1 1 d . . . . .
H103 H -0.0174 0.4876 0.4586 0.088 Uiso 1 1 calc R U . . .
C104 C -0.0739(8) 0.5209(2) 0.5006(5) 0.052(3) Uani 1 1 d . . . . .
C105 C 0.0828(9) 0.5363(3) 0.4668(6) 0.063(3) Uani 1 1 d . . . . .
H105 H 0.1025 0.5184 0.4656 0.076 Uiso 1 1 calc R U . . .
H106 H 0.1124 0.5452 0.4284 0.076 Uiso 1 1 calc R U . . .
C106 C 0.1149(8) 0.5480(3) 0.5315(6) 0.061(4) Uani 1 1 d . . . . .
C107 C 0.1411(8) 0.5731(3) 0.5329(6) 0.058(3) Uani 1 1 d . . . . .
H107 H 0.1391 0.5830 0.4927 0.069 Uiso 1 1 calc R U . . .
C108 C 0.1196(10) 0.5340(3) 0.5923(6) 0.072(4) Uani 1 1 d . . . . .
H108 H 0.1025 0.5166 0.5918 0.086 Uiso 1 1 calc R U . . .
C109 C 0.1708(8) 0.5837(3) 0.5940(6) 0.063(4) Uani 1 1 d . . . . .
H109 H 0.1878 0.6011 0.5937 0.076 Uiso 1 1 calc R U . . .
C110 C 0.1485(9) 0.5450(3) 0.6528(6) 0.065(4) Uani 1 1 d . . . . .
H110 H 0.1493 0.5353 0.6933 0.078 Uiso 1 1 calc R U . . .
C111 C 0.1773(9) 0.5712(3) 0.6542(5) 0.063(4) Uani 1 1 d . . . . .
C112 C 0.2086(8) 0.5823(3) 0.7181(5) 0.058(3) Uani 1 1 d . . . . .
H112 H 0.1813 0.5724 0.7557 0.069 Uiso 1 1 calc R U . . .
H113 H 0.1844 0.5998 0.7211 0.069 Uiso 1 1 calc R U . . .
C113 C 0.3573(7) 0.5569(3) 0.7527(4) 0.047(3) Uani 1 1 d . . . . .
C114 C 0.3602(10) 0.5411(4) 0.7132(11) 0.113(8) Uani 1 1 d . . . . .
H114 H 0.3379 0.5442 0.6685 0.136 Uiso 1 1 calc R U . . .
C115 C 0.3989(11) 0.5153(3) 0.7311(7) 0.076(4) Uani 1 1 d . . . . .
H115 H 0.4039 0.5018 0.6995 0.091 Uiso 1 1 calc R U . . .
C116 C 0.4276(8) 0.5133(3) 0.8015(6) 0.063(3) Uani 1 1 d . . . . .
H116 H 0.4498 0.4977 0.8193 0.075 Uiso 1 1 calc R U . . .
C117 C 0.4220(9) 0.5342(3) 0.8418(6) 0.065(4) Uani 1 1 d . . . . .
H117 H 0.4419 0.5329 0.8878 0.077 Uiso 1 1 calc R U . . .
C118 C 0.3858(8) 0.5588(3) 0.8160(6) 0.057(3) Uani 1 1 d . . . . .
C119 C 0.3290(8) 0.5767(3) 0.9229(5) 0.056(3) Uani 1 1 d . . . . .
H119 H 0.3481 0.5605 0.9444 0.067 Uiso 1 1 calc R U . . .
H120 H 0.3451 0.5906 0.9545 0.067 Uiso 1 1 calc R U . . .
C120 C 0.2247(8) 0.5765(3) 0.9097(5) 0.052(3) Uani 1 1 d . . . . .
C121 C 0.1746(8) 0.5972(3) 0.9248(5) 0.055(3) Uani 1 1 d . . . . .
H121 H 0.2049 0.6118 0.9429 0.067 Uiso 1 1 calc R U . . .
C122 C 0.1803(8) 0.5559(3) 0.8818(5) 0.053(3) Uani 1 1 d . . . . .
H122 H 0.2158 0.5412 0.8716 0.063 Uiso 1 1 calc R U . . .
C123 C 0.0774(8) 0.5974(3) 0.9139(5) 0.056(3) Uani 1 1 d . . . . .
H123 H 0.0422 0.6118 0.9270 0.067 Uiso 1 1 calc R U . . .
C124 C 0.0865(8) 0.5559(3) 0.8684(6) 0.054(3) Uani 1 1 d . . . . .
H124 H 0.0578 0.5416 0.8481 0.065 Uiso 1 1 calc R U . . .
C125 C 0.0327(8) 0.5772(3) 0.8847(5) 0.054(3) Uani 1 1 d . . . . .
C126 C -0.0695(7) 0.5773(2) 0.8735(5) 0.045(2) Uani 1 1 d . . . . .
H126 H -0.0853 0.5652 0.8367 0.053 Uiso 1 1 calc R U . . .
H127 H -0.0893 0.5944 0.8587 0.053 Uiso 1 1 calc R U . . .
C127 C 0.0325(9) 0.6511(3) 0.8046(6) 0.060(3) Uani 1 1 d . . . . .
C128 C 0.0594(10) 0.6419(3) 0.7421(7) 0.074(4) Uani 1 1 d . . . . .
H128 H 0.1237 0.6421 0.7306 0.088 Uiso 1 1 calc R U . . .
C129 C -0.0029(11) 0.6329(3) 0.6979(7) 0.074(4) Uani 1 1 d . . . . .
H129 H 0.0170 0.6261 0.6559 0.088 Uiso 1 1 calc R U . . .
C130 C -0.1015(9) 0.6336(3) 0.7141(6) 0.062(3) Uani 1 1 d . . . . .
H130 H -0.1470 0.6275 0.6827 0.074 Uiso 1 1 calc R U . . .
C131 C -0.1278(8) 0.6432(2) 0.7759(5) 0.050(3) Uani 1 1 d . . . . .
H131 H -0.1919 0.6434 0.7878 0.060 Uiso 1 1 calc R U . . .
C132 C -0.0607(9) 0.6524(2) 0.8208(6) 0.054(3) Uani 1 1 d . . . . .
C133 C -0.1290(9) 0.6892(2) 0.8801(6) 0.056(3) Uani 1 1 d . . . . .
H133 H -0.1366 0.6957 0.9267 0.067 Uiso 1 1 calc R U . . .
H134 H -0.0848 0.7005 0.8567 0.067 Uiso 1 1 calc R U . . .
C134 C -0.2189(8) 0.6905(2) 0.8453(6) 0.050(3) Uani 1 1 d . . . . .
C135 C -0.3018(8) 0.6823(3) 0.8762(6) 0.056(3) Uani 1 1 d . . . . .
H135 H -0.2987 0.6766 0.9218 0.068 Uiso 1 1 calc R U . . .
C136 C -0.2262(8) 0.6990(2) 0.7780(6) 0.051(3) Uani 1 1 d . . . . .
H136 H -0.1708 0.7038 0.7553 0.061 Uiso 1 1 calc R U . . .
C137 C -0.3872(9) 0.6823(2) 0.8433(7) 0.058(3) Uani 1 1 d . . . . .
H137 H -0.4410 0.6762 0.8657 0.070 Uiso 1 1 calc R U . . .
C138 C -0.3117(10) 0.7007(3) 0.7429(6) 0.060(3) Uani 1 1 d . . . . .
H138 H -0.3150 0.7077 0.6986 0.072 Uiso 1 1 calc R U . . .
C139 C -0.3948(8) 0.6915(2) 0.7757(6) 0.054(3) Uani 1 1 d . . . . .
C140 C -0.4866(10) 0.6922(3) 0.7376(7) 0.063(3) Uani 1 1 d . . . . .
H140 H -0.5252 0.6775 0.7512 0.075 Uiso 1 1 calc R U . . .
H141 H -0.4750 0.6908 0.6885 0.075 Uiso 1 1 calc R U . . .
C141 C -0.5580(12) 0.7210(4) 0.8239(9) 0.093(6) Uani 1 1 d . . . . .
C142 C -0.6148(10) 0.7060(4) 0.8609(9) 0.092(6) Uani 1 1 d . . . . .
H142 H -0.6453 0.6921 0.8397 0.110 Uiso 1 1 calc R U . . .
C143 C -0.6291(11) 0.7105(4) 0.9283(9) 0.086(5) Uani 1 1 d . . . . .
H143 H -0.6674 0.6994 0.9538 0.103 Uiso 1 1 calc R U . . .
C144 C -0.5899(12) 0.7299(3) 0.9570(9) 0.081(4) Uani 1 1 d . . . . .
H144 H -0.6008 0.7332 1.0035 0.098 Uiso 1 1 calc R U . . .
C145 C -0.5340(12) 0.7456(3) 0.9220(7) 0.078(4) Uani 1 1 d . . . . .
H145 H -0.5047 0.7592 0.9452 0.093 Uiso 1 1 calc R U . . .
C146 C -0.5156(8) 0.7422(2) 0.8454(9) 0.070(4) Uani 1 1 d . U . . .
C147 C -0.3563(11) 0.7571(3) 0.8376(8) 0.076(4) Uani 1 1 d . U . . .
H147 H -0.3309 0.7398 0.8306 0.092 Uiso 1 1 calc R U . . .
H148 H -0.3544 0.7608 0.8867 0.092 Uiso 1 1 calc R U . . .
C148 C -0.2979(11) 0.7762(3) 0.8002(8) 0.083(5) Uani 1 1 d D . . . .
C149 C -0.2932(11) 0.8008(2) 0.8234(9) 0.089(5) Uani 1 1 d D . . . .
H149 H -0.3288 0.8057 0.8615 0.107 Uiso 1 1 calc R U . . .
C150 C -0.2386(12) 0.7689(3) 0.7462(7) 0.086(5) Uani 1 1 d D . . . .
H150 H -0.2415 0.7520 0.7293 0.103 Uiso 1 1 calc R U . . .
C151 C -0.2368(13) 0.8183(3) 0.7915(10) 0.108(7) Uani 1 1 d D . . . .
H151 H -0.2404 0.8357 0.8044 0.130 Uiso 1 1 calc R U . . .
C152 C -0.1761(13) 0.7861(3) 0.7175(10) 0.099(6) Uani 1 1 d D . . . .
H152 H -0.1351 0.7809 0.6826 0.119 Uiso 1 1 calc R U . . .
C153 C -0.1749(14) 0.8112(3) 0.7410(10) 0.107(7) Uani 1 1 d D . . . .
C154 C -0.1041(13) 0.8292(3) 0.7104(10) 0.111(6) Uani 1 1 d D U . . .
H154 H -0.0818 0.8221 0.6671 0.134 Uiso 1 1 calc R U . . .
H155 H -0.1346 0.8456 0.7006 0.134 Uiso 1 1 calc R U . . .
C155 C 0.0529(15) 0.8136(3) 0.7383(12) 0.107(6) Uani 1 1 d . U . . .
C156 C 0.0917(19) 0.8142(4) 0.6753(12) 0.130(8) Uani 1 1 d . U . . .
H156 H 0.0652 0.8239 0.6393 0.156 Uiso 1 1 calc R U . . .
C157 C 0.174(2) 0.7994(5) 0.6665(15) 0.154(10) Uani 1 1 d . U . . .
H157 H 0.2067 0.7994 0.6248 0.185 Uiso 1 1 calc R U . . .
C158 C 0.208(3) 0.7840(5) 0.7260(18) 0.170(11) Uani 1 1 d . U . . .
H158 H 0.2655 0.7750 0.7246 0.204 Uiso 1 1 calc R U . . .
C159 C 0.1596(17) 0.7833(5) 0.7755(15) 0.136(9) Uani 1 1 d . U . . .
H159 H 0.1741 0.7719 0.8112 0.164 Uiso 1 1 calc R U . . .
C160 C 0.0850(17) 0.7988(4) 0.7806(15) 0.121(8) Uani 1 1 d . . . . .
C161 C -0.0314(15) 0.7768(3) 0.8651(11) 0.105(6) Uani 1 1 d . . . . .
H161 H -0.0558 0.7784 0.9116 0.125 Uiso 1 1 calc R U . . .
H162 H -0.0855 0.7773 0.8334 0.125 Uiso 1 1 calc R U . . .
C162 C 0.0130(14) 0.7531(4) 0.8589(10) 0.092(5) Uani 1 1 d . . . . .
C163 C 0.0648(13) 0.7416(4) 0.9092(9) 0.088(5) Uani 1 1 d . . . . .
H163 H 0.0666 0.7495 0.9525 0.105 Uiso 1 1 calc R U . . .
C164 C 0.0115(11) 0.7403(4) 0.7959(10) 0.089(5) Uani 1 1 d . . . . .
H164 H -0.0194 0.7477 0.7580 0.106 Uiso 1 1 calc R U . . .
C165 C 0.1125(11) 0.7200(3) 0.9018(8) 0.077(4) Uani 1 1 d . . . . .
H165 H 0.1506 0.7143 0.9384 0.092 Uiso 1 1 calc R U . . .
C166 C 0.0555(12) 0.7165(4) 0.7890(8) 0.089(6) Uani 1 1 d . . . . .
H166 H 0.0489 0.7077 0.7474 0.106 Uiso 1 1 calc R U . . .
C167 C 0.1091(11) 0.7053(3) 0.8416(8) 0.079(4) Uani 1 1 d . . . . .
C168 C 0.1617(9) 0.6812(3) 0.8358(7) 0.069(4) Uani 1 1 d . . . . .
H168 H 0.2178 0.6818 0.8655 0.082 Uiso 1 1 calc R U . . .
H169 H 0.1824 0.6789 0.7886 0.082 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 84.3(4) . .
N1 Pd1 Cl2 171.4(3) . .
N2 Pd1 Cl2 90.7(3) . .
N1 Pd1 Cl1 91.6(3) . .
N2 Pd1 Cl1 175.3(2) . .
Cl2 Pd1 Cl1 93.61(11) . .
N3 Pd2 N4 85.3(4) . .
N3 Pd2 Cl3 90.6(3) . .
N4 Pd2 Cl3 175.9(3) . .
N3 Pd2 Cl4 175.6(3) . .
N4 Pd2 Cl4 90.8(3) . .
Cl3 Pd2 Cl4 93.35(12) . .
N6 Pd3 N5 83.2(4) . .
N6 Pd3 Cl6 92.4(3) . .
N5 Pd3 Cl6 174.7(3) . .
N6 Pd3 Cl5 173.2(2) . .
N5 Pd3 Cl5 91.5(3) . .
Cl6 Pd3 Cl5 93.11(14) . .
N8 Pd4 N7 85.0(4) . .
N8 Pd4 Cl7 175.9(3) . .
N7 Pd4 Cl7 91.3(3) . .
N8 Pd4 Cl8 90.1(3) . .
N7 Pd4 Cl8 174.7(3) . .
Cl7 Pd4 Cl8 93.73(11) . .
N9 Pd5 N10 83.1(6) . .
N9 Pd5 Cl10 171.7(3) . .
N10 Pd5 Cl10 94.7(5) . .
N9 Pd5 Cl9 89.9(3) . .
N10 Pd5 Cl9 172.9(5) . .
Cl10 Pd5 Cl9 92.33(16) . .
N11 Pd6 N12 83.3(7) . .
N11 Pd6 Cl12 173.6(6) . .
N12 Pd6 Cl12 90.3(6) . .
N11 Pd6 Cl11 93.0(5) . .
N12 Pd6 Cl11 175.9(5) . .
Cl12 Pd6 Cl11 93.4(2) . .
N13 Pd7 N14 85.2(4) . .
N13 Pd7 Cl14 172.2(2) . .
N14 Pd7 Cl14 90.9(3) . .
N13 Pd7 Cl13 90.4(3) . .
N14 Pd7 Cl13 174.8(2) . .
Cl14 Pd7 Cl13 93.81(11) . .
N16 Pd8 N15 84.3(4) . .
N16 Pd8 Cl15 174.8(3) . .
N15 Pd8 Cl15 90.5(3) . .
N16 Pd8 Cl16 91.7(3) . .
N15 Pd8 Cl16 175.7(3) . .
Cl15 Pd8 Cl16 93.53(12) . .
N18 Pd9 N17 83.9(4) . .
N18 Pd9 Cl18 92.0(3) . .
N17 Pd9 Cl18 175.0(3) . .
N18 Pd9 Cl17 173.7(3) . .
N17 Pd9 Cl17 91.4(3) . .
Cl18 Pd9 Cl17 92.85(14) . .
N19 Pd10 N20 83.7(4) . .
N19 Pd10 Cl20 174.2(3) . .
N20 Pd10 Cl20 90.6(2) . .
N19 Pd10 Cl19 91.9(3) . .
N20 Pd10 Cl19 175.4(3) . .
Cl20 Pd10 Cl19 93.89(12) . .
N21 Pd11 N22 86.4(5) . .
N21 Pd11 Cl21 89.4(4) . .
N22 Pd11 Cl21 174.8(4) . .
N21 Pd11 Cl22 171.4(4) . .
N22 Pd11 Cl22 92.7(4) . .
Cl21 Pd11 Cl22 91.83(17) . .
N23 Pd12 N24 86.0(7) . .
N23 Pd12 Cl23 89.4(5) . .
N24 Pd12 Cl23 175.1(6) . .
N23 Pd12 Cl24 175.5(5) . .
N24 Pd12 Cl24 89.9(6) . .
Cl23 Pd12 Cl24 94.8(3) . .
C1 N1 C42 116.3(9) . .
C1 N1 Pd1 107.9(7) . .
C42 N1 Pd1 109.5(6) . .
C6 N2 C7 114.5(9) . .
C6 N2 Pd1 107.0(7) . .
C7 N2 Pd1 115.1(8) . .
C15 N3 C14 111.4(9) . .
C15 N3 Pd2 108.2(6) . .
C14 N3 Pd2 111.4(7) . .
C20 N4 C21 114.7(10) . .
C20 N4 Pd2 104.1(9) . .
C21 N4 Pd2 117.0(9) . .
C28 N5 C29 115.2(9) . .
C28 N5 Pd3 109.7(7) . .
C29 N5 Pd3 107.4(6) . .
C34 N6 C35 112.7(9) . .
C34 N6 Pd3 110.4(7) . .
C35 N6 Pd3 117.9(8) . .
C43 N7 C84 113.6(10) . .
C43 N7 Pd4 106.9(7) . .
C84 N7 Pd4 114.5(8) . .
C48 N8 C49 113.8(10) . .
C48 N8 Pd4 109.1(7) . .
C49 N8 Pd4 109.5(7) . .
C56 N9 C57 111.5(10) . .
C56 N9 Pd5 119.8(9) . .
C57 N9 Pd5 108.7(8) . .
C62 N10 C63 114.2(12) . .
C62 N10 Pd5 106.4(12) . .
C63 N10 Pd5 112.9(10) . .
C71 N11 C70 113.7(15) . .
C71 N11 Pd6 115.8(17) . .
C70 N11 Pd6 115.5(11) . .
C76 N12 C77 113.1(16) . .
C76 N12 Pd6 108.1(12) . .
C77 N12 Pd6 106.8(14) . .
C85 N13 C126 112.6(8) . .
C85 N13 Pd7 107.2(6) . .
C126 N13 Pd7 112.8(6) . .
C90 N14 C91 112.7(9) . .
C90 N14 Pd7 108.9(7) . .
C91 N14 Pd7 117.1(7) . .
C99 N15 C98 116.4(10) . .
C99 N15 Pd8 106.4(7) . .
C98 N15 Pd8 111.4(7) . .
C104 N16 C105 115.5(10) . .
C104 N16 Pd8 106.5(7) . .
C105 N16 Pd8 114.3(8) . .
C112 N17 C113 113.9(9) . .
C112 N17 Pd9 108.5(7) . .
C113 N17 Pd9 108.5(6) . .
C118 N18 C119 115.0(10) . .
C118 N18 Pd9 107.8(7) . .
C119 N18 Pd9 118.1(8) . .
C127 N19 C168 114.3(10) . .
C127 N19 Pd10 108.5(7) . .
C168 N19 Pd10 114.9(9) . .
C132 N20 C133 116.1(9) . .
C132 N20 Pd10 106.6(7) . .
C133 N20 Pd10 111.0(8) . .
C141 N21 C140 113.7(11) . .
C141 N21 Pd11 107.1(10) . .
C140 N21 Pd11 117.4(9) . .
C146 N22 C147 113.5(13) . .
C146 N22 Pd11 100.3(9) . .
C147 N22 Pd11 120.4(9) . .
C154 N23 C155 107.4(15) . .
C154 N23 Pd12 123.8(11) . .
C155 N23 Pd12 106.2(13) . .
C161 N24 C160 114.0(15) . .
C161 N24 Pd12 114.8(13) . .
C160 N24 Pd12 107.8(13) . .
C6 C1 C2 121.0(12) . .
C6 C1 N1 118.4(10) . .
C2 C1 N1 120.6(11) . .
C2G C1G C6G 121.6(16) . .
C2G C1G Cl1G 114(2) . .
C6G C1G Cl1G 124(2) . .
N1S C1S C1T 178.8(16) . .
C1 C2 C3 117.4(12) . .
C1G C2G C3G 114.8(15) . .
N2S C2S C2T 178.2(15) . .
C4 C3 C2 122.3(13) . .
C2G C3G C4G 122.8(16) . .
C2G C3G C7G 113(3) . .
C4G C3G C7G 124(3) . .
N3S C3S C3T 172(3) . .
C3 C4 C5 120.3(14) . .
C5G C4G C3G 122.8(16) . .
N4S C4S C4T 169(3) . .
C6 C5 C4 116.3(12) . .
C6G C5G C4G 113.5(16) . .
N5S C5S C5T 169(5) . .
C1 C6 C5 122.5(11) . .
C1 C6 N2 118.3(11) . .
C5 C6 N2 119.1(11) . .
C5G C6G C1G 123.9(16) . .
N6S C6S C6T 165(3) . .
C8 C7 N2 114.1(10) . .
O1G C7G C8G 101(2) . .
O1G C7G C3G 118(2) . .
C8G C7G C3G 116(2) . .
C9 C8 C10 115.7(10) . .
C9 C8 C7 121.0(11) . .
C10 C8 C7 123.3(11) . .
C8 C9 C11 124.2(11) . .
C10G C9G C14G 118.6(16) . .
C10G C9G Cl2G 109(2) . .
C14G C9G Cl2G 132(2) . .
C8 C10 C12 124.5(12) . .
C9G C10G C11G 122.7(17) . .
C9 C11 C13 117.7(11) . .
C12G C11G C10G 117.7(16) . .
C12G C11G C15G 129(3) . .
C10G C11G C15G 113(2) . .
C13 C12 C10 118.2(11) . .
C13G C12G C11G 118.1(16) . .
C12 C13 C11 119.7(10) . .
C12 C13 C14 119.7(10) . .
C11 C13 C14 120.6(11) . .
C14G C13G C12G 123.7(17) . .
C13 C14 N3 113.0(10) . .
C13G C14G C9G 117.7(16) . .
C20 C15 C16 123.3(14) . .
C20 C15 N3 114.7(13) . .
C16 C15 N3 122.0(11) . .
C17 C16 C15 119.0(12) . .
C21G C16G C17G 120.8(16) . .
C21G C16G Cl3G 121.7(19) . .
C17G C16G Cl3G 117.4(18) . .
C18 C17 C16 118.0(14) . .
C16G C17G C18G 123.9(16) . .
C17 C18 C19 126.4(15) . .
C17G C18G C19G 115.5(15) . .
C17G C18G C22G 121(3) . .
C19G C18G C22G 124(3) . .
C18 C19 C20 114.5(13) . .
C18G C19G C20G 120.8(17) . .
C15 C20 N4 125.3(16) . .
C15 C20 C19 118.5(14) . .
N4 C20 C19 116.1(11) . .
C21G C20G C19G 121.0(17) . .
C16G C21G C20G 117.9(16) . .
N4 C21 C22 111.4(9) . .
C24 C22 C23 120.7(12) . .
C24 C22 C21 120.6(12) . .
C23 C22 C21 118.6(11) . .
O2G C22G C23G 114(3) . .
O2G C22G C18G 114(3) . .
C23G C22G C18G 112(3) . .
C25 C23 C22 120.0(12) . .
C22 C24 C26 120.9(14) . .
C23 C25 C27 119.0(14) . .
C24 C26 C27 119.1(12) . .
C26 C27 C25 120.3(11) . .
C26 C27 C28 120.7(11) . .
C25 C27 C28 119.0(13) . .
C27 C28 N5 114.5(9) . .
C34 C29 C30 125.4(12) . .
C34 C29 N5 117.7(10) . .
C30 C29 N5 116.7(9) . .
C31 C30 C29 114.9(12) . .
C30 C31 C32 116.7(13) . .
C33 C32 C31 123.6(14) . .
C32 C33 C34 119.9(12) . .
C29 C34 C33 119.1(12) . .
C29 C34 N6 117.8(12) . .
C33 C34 N6 122.8(11) . .
N6 C35 C36 111.5(8) . .
C37 C36 C38 119.7(10) . .
C37 C36 C35 122.3(12) . .
C38 C36 C35 118.0(12) . .
C39 C37 C36 121.4(12) . .
C40 C38 C36 118.5(11) . .
C37 C39 C41 121.8(12) . .
C38 C40 C41 118.0(11) . .
C39 C41 C40 120.4(11) . .
C39 C41 C42 120.0(11) . .
C40 C41 C42 119.3(11) . .
C41 C42 N1 111.2(8) . .
C48 C43 C44 119.6(12) . .
C48 C43 N7 118.6(11) . .
C44 C43 N7 121.7(11) . .
C45 C44 C43 117.8(12) . .
C44 C45 C46 123.6(13) . .
C45 C46 C47 119.8(13) . .
C46 C47 C48 119.1(12) . .
C43 C48 C47 120.1(12) . .
C43 C48 N8 117.1(11) . .
C47 C48 N8 122.7(10) . .
C50 C49 N8 113.8(10) . .
C51 C50 C52 120.6(13) . .
C51 C50 C49 115.9(10) . .
C52 C50 C49 123.4(11) . .
C50 C51 C53 118.8(11) . .
C54 C52 C50 119.6(12) . .
C55 C53 C51 119.7(11) . .
C55 C54 C52 121.5(12) . .
C54 C55 C53 119.7(12) . .
C54 C55 C56 120.2(12) . .
C53 C55 C56 120.1(11) . .
N9 C56 C55 113.0(11) . .
C62 C57 C58 124.2(12) . .
C62 C57 N9 111.9(10) . .
C58 C57 N9 123.9(12) . .
C59 C58 C57 121.4(14) . .
C58 C59 C60 118.4(14) . .
C59 C60 C61 119.9(15) . .
C60 C61 C62 121.8(13) . .
N10 C62 C57 125.1(11) . .
N10 C62 C61 120.7(10) . .
C57 C62 C61 114.2(10) . .
N10 C63 C64 120.6(15) . .
C65 C64 C66 118.5(18) . .
C65 C64 C63 116.2(17) . .
C66 C64 C63 124.5(15) . .
C64 C65 C67 118.5(18) . .
C68 C66 C64 126.0(16) . .
C69 C67 C65 124.3(17) . .
C66 C68 C69 119.0(16) . .
C67 C69 C68 113.0(16) . .
C67 C69 C70 121.2(17) . .
C68 C69 C70 125.5(17) . .
N11 C70 C69 115.6(17) . .
C72 C71 C76 115(2) . .
C72 C71 N11 131(2) . .
C76 C71 N11 114.0(18) . .
C71 C72 C73 118(2) . .
C74 C73 C72 125(2) . .
C73 C74 C75 119(2) . .
C74 C75 C76 113.1(19) . .
C71 C76 C75 129.3(19) . .
C71 C76 N12 114.4(16) . .
C75 C76 N12 116(2) . .
N12 C77 C78 108.1(16) . .
C80 C78 C79 120.8(18) . .
C80 C78 C77 120.8(18) . .
C79 C78 C77 118.4(17) . .
C78 C79 C81 117.5(15) . .
C78 C80 C82 120.0(16) . .
C83 C81 C79 119.0(14) . .
C83 C82 C80 120.2(14) . .
C81 C83 C82 122.1(16) . .
C81 C83 C84 118.2(14) . .
C82 C83 C84 119.5(13) . .
C83 C84 N7 114.9(11) . .
C86 C85 C90 119.4(12) . .
C86 C85 N13 122.2(11) . .
C90 C85 N13 118.4(10) . .
C87 C86 C85 119.7(12) . .
C86 C87 C88 119.5(12) . .
C89 C88 C87 120.0(13) . .
C90 C89 C88 120.6(13) . .
C89 C90 C85 120.4(12) . .
C89 C90 N14 123.1(11) . .
C85 C90 N14 116.1(12) . .
N14 C91 C92 110.7(9) . .
C93 C92 C94 120.4(10) . .
C93 C92 C91 120.2(10) . .
C94 C92 C91 119.2(11) . .
C92 C93 C95 119.5(11) . .
C96 C94 C92 119.2(11) . .
C97 C95 C93 120.0(12) . .
C94 C96 C97 120.8(11) . .
C95 C97 C96 119.9(10) . .
C95 C97 C98 119.8(12) . .
C96 C97 C98 120.3(10) . .
N15 C98 C97 113.9(10) . .
C104 C99 C100 119.5(13) . .
C104 C99 N15 118.3(12) . .
C100 C99 N15 122.0(11) . .
C101 C100 C99 122.4(13) . .
C100 C101 C102 119.8(14) . .
C103 C102 C101 119.8(15) . .
C102 C103 C104 117.5(13) . .
C99 C104 N16 120.9(12) . .
C99 C104 C103 120.9(12) . .
N16 C104 C103 118.0(11) . .
C106 C105 N16 111.1(9) . .
C107 C106 C108 118.5(13) . .
C107 C106 C105 119.8(12) . .
C108 C106 C105 121.7(15) . .
C106 C107 C109 119.0(12) . .
C110 C108 C106 121.7(16) . .
C111 C109 C107 125.3(15) . .
C108 C110 C111 120.0(12) . .
C109 C111 C110 115.5(13) . .
C109 C111 C112 125.5(15) . .
C110 C111 C112 119.0(11) . .
C111 C112 N17 114.4(9) . .
C114 C113 C118 133.5(17) . .
C114 C113 N17 115.9(12) . .
C118 C113 N17 110.5(11) . .
C113 C114 C115 121.0(17) . .
C116 C115 C114 113.0(15) . .
C117 C116 C115 118.9(14) . .
C116 C117 C118 121.9(12) . .
C113 C118 N18 126.6(13) . .
C113 C118 C117 111.4(13) . .
N18 C118 C117 121.9(11) . .
C120 C119 N18 110.5(8) . .
C121 C120 C122 119.2(11) . .
C121 C120 C119 119.0(12) . .
C122 C120 C119 121.7(12) . .
C120 C121 C123 120.1(13) . .
C124 C122 C120 121.7(12) . .
C125 C123 C121 121.1(13) . .
C122 C124 C125 119.9(12) . .
C123 C125 C124 117.7(11) . .
C123 C125 C126 121.3(12) . .
C124 C125 C126 120.9(11) . .
C125 C126 N13 112.6(8) . .
C132 C127 C128 120.4(13) . .
C132 C127 N19 117.3(11) . .
C128 C127 N19 122.3(11) . .
C129 C128 C127 121.2(13) . .
C128 C129 C130 119.6(13) . .
C131 C130 C129 118.8(13) . .
C130 C131 C132 120.0(11) . .
C127 C132 C131 119.9(11) . .
C127 C132 N20 119.5(12) . .
C131 C132 N20 120.6(11) . .
C134 C133 N20 115.1(11) . .
C136 C134 C135 117.0(11) . .
C136 C134 C133 121.3(10) . .
C135 C134 C133 121.7(11) . .
C137 C135 C134 122.8(11) . .
C138 C136 C134 122.8(11) . .
C135 C137 C139 120.1(10) . .
C136 C138 C139 118.4(11) . .
C137 C139 C138 118.7(12) . .
C137 C139 C140 122.3(11) . .
C138 C139 C140 119.0(12) . .
C139 C140 N21 111.4(11) . .
C146 C141 C142 126.1(19) . .
C146 C141 N21 110.6(14) . .
C142 C141 N21 123.3(19) . .
C141 C142 C143 121(2) . .
C144 C143 C142 119.5(17) . .
C143 C144 C145 121.1(16) . .
C144 C145 C146 122.7(16) . .
C141 C146 N22 129.9(15) . .
C141 C146 C145 108.9(14) . .
N22 C146 C145 120.8(12) . .
N22 C147 C148 109.3(13) . .
C149 C148 C150 118.4(14) . .
C149 C148 C147 119.4(13) . .
C150 C148 C147 121.7(12) . .
C148 C149 C151 120.4(14) . .
C152 C150 C148 121.2(13) . .
C149 C151 C153 121.5(15) . .
C150 C152 C153 118.9(14) . .
C151 C153 C152 119.1(14) . .
C151 C153 C154 123.2(15) . .
C152 C153 C154 117.6(15) . .
N23 C154 C153 111.9(16) . .
C160 C155 C156 119(2) . .
C160 C155 N23 122(2) . .
C156 C155 N23 119(2) . .
C155 C156 C157 116(3) . .
C156 C157 C158 117(2) . .
C159 C158 C157 118(3) . .
C158 C159 C160 120(3) . .
C155 C160 C159 129(3) . .
C155 C160 N24 113(2) . .
C159 C160 N24 119(3) . .
C162 C161 N24 114.7(17) . .
C163 C162 C161 125(2) . .
C163 C162 C164 115.1(18) . .
C161 C162 C164 119.9(19) . .
C165 C163 C162 124.8(19) . .
C166 C164 C162 120.5(16) . .
C163 C165 C167 123.1(17) . .
C164 C166 C167 122.8(17) . .
C166 C167 C165 113.5(17) . .
C166 C167 C168 125.1(16) . .
C165 C167 C168 121.4(16) . .
C167 C168 N19 110.1(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N1 2.037(9) .
Pd1 N2 2.045(10) .
Pd1 Cl2 2.303(3) .
Pd1 Cl1 2.312(3) .
Pd2 N3 2.029(9) .
Pd2 N4 2.045(10) .
Pd2 Cl3 2.306(4) .
Pd2 Cl4 2.310(3) .
Pd3 N6 2.026(11) .
Pd3 N5 2.039(10) .
Pd3 Cl6 2.290(3) .
Pd3 Cl5 2.294(3) .
Pd4 N8 2.027(9) .
Pd4 N7 2.058(9) .
Pd4 Cl7 2.301(3) .
Pd4 Cl8 2.304(3) .
Pd5 N9 1.994(13) .
Pd5 N10 2.061(12) .
Pd5 Cl10 2.289(4) .
Pd5 Cl9 2.289(4) .
Pd6 N11 1.891(18) .
Pd6 N12 1.991(18) .
Pd6 Cl12 2.316(6) .
Pd6 Cl11 2.320(6) .
Pd7 N13 2.027(8) .
Pd7 N14 2.054(11) .
Pd7 Cl14 2.307(3) .
Pd7 Cl13 2.314(3) .
Pd8 N16 2.059(10) .
Pd8 N15 2.060(9) .
Pd8 Cl15 2.295(3) .
Pd8 Cl16 2.307(3) .
Pd9 N18 2.035(10) .
Pd9 N17 2.039(10) .
Pd9 Cl18 2.277(4) .
Pd9 Cl17 2.309(3) .
Pd10 N19 2.056(9) .
Pd10 N20 2.082(10) .
Pd10 Cl20 2.288(3) .
Pd10 Cl19 2.297(3) .
Pd11 N21 2.020(11) .
Pd11 N22 2.023(13) .
Pd11 Cl21 2.302(5) .
Pd11 Cl22 2.306(4) .
Pd12 N23 1.938(14) .
Pd12 N24 1.965(19) .
Pd12 Cl23 2.303(7) .
Pd12 Cl24 2.320(8) .
Cl1G C1G 1.63(3) .
Cl2G C9G 1.80(2) .
Cl3G C16G 1.649(19) .
O1G C7G 1.25(2) .
O2G C22G 1.43(3) .
N1 C1 1.431(16) .
N1 C42 1.549(12) .
N1S C1S 1.136(16) .
N2 C6 1.478(14) .
N2 C7 1.503(14) .
N2S C2S 1.151(15) .
N3 C15 1.483(17) .
N3 C14 1.561(13) .
N3S C3S 1.163(6) .
N4 C20 1.458(17) .
N4 C21 1.465(16) .
N4S C4S 1.176(11) .
N5 C28 1.523(14) .
N5 C29 1.526(15) .
N5S C5S 1.170(12) .
N6 C34 1.477(16) .
N6 C35 1.499(12) .
N6S C6S 1.167(7) .
N7 C43 1.484(16) .
N7 C84 1.496(17) .
N8 C48 1.464(15) .
N8 C49 1.537(17) .
N9 C56 1.493(17) .
N9 C57 1.498(16) .
N10 C62 1.33(2) .
N10 C63 1.46(2) .
N11 C71 1.41(2) .
N11 C70 1.51(2) .
N12 C76 1.50(2) .
N12 C77 1.53(2) .
N13 C85 1.480(15) .
N13 C126 1.514(12) .
N14 C90 1.469(15) .
N14 C91 1.512(14) .
N15 C99 1.445(17) .
N15 C98 1.462(14) .
N16 C104 1.428(15) .
N16 C105 1.513(16) .
N17 C112 1.520(15) .
N17 C113 1.582(17) .
N18 C118 1.395(17) .
N18 C119 1.522(12) .
N19 C127 1.459(17) .
N19 C168 1.528(16) .
N20 C132 1.441(15) .
N20 C133 1.472(16) .
N21 C141 1.47(2) .
N21 C140 1.525(17) .
N22 C146 1.388(18) .
N22 C147 1.50(2) .
N23 C154 1.49(2) .
N23 C155 1.55(2) .
N24 C161 1.57(2) .
N24 C160 1.58(3) .
C1 C6 1.352(17) .
C1 C2 1.406(16) .
C1G C2G 1.408(13) .
C1G C6G 1.429(13) .
C1S C1T 1.447(18) .
C2 C3 1.415(19) .
C2G C3G 1.422(13) .
C2S C2T 1.447(17) .
C3 C4 1.36(2) .
C3G C4G 1.423(13) .
C3G C7G 1.47(2) .
C3S C3T 1.459(6) .
C4 C5 1.44(2) .
C4G C5G 1.419(13) .
C4S C4T 1.442(11) .
C5 C6 1.425(18) .
C5G C6G 1.417(13) .
C5S C5T 1.456(12) .
C6S C6T 1.469(6) .
C7 C8 1.483(15) .
C7G C8G 1.42(2) .
C8 C9 1.364(17) .
C8 C10 1.367(15) .
C9 C11 1.378(16) .
C9G C10G 1.402(13) .
C9G C14G 1.405(13) .
C10 C12 1.384(16) .
C10G C11G 1.425(13) .
C11 C13 1.422(16) .
C11G C12G 1.412(13) .
C11G C15G 1.59(2) .
C12 C13 1.372(17) .
C12G C13G 1.402(13) .
C13 C14 1.495(14) .
C13G C14G 1.393(13) .
C15 C20 1.292(18) .
C15 C16 1.416(18) .
C16 C17 1.38(2) .
C16G C21G 1.383(13) .
C16G C17G 1.397(13) .
C17 C18 1.33(2) .
C17G C18G 1.403(13) .
C18 C19 1.37(2) .
C18G C19G 1.427(13) .
C18G C22G 1.50(2) .
C19 C20 1.50(2) .
C19G C20G 1.427(13) .
C20G C21G 1.416(13) .
C21 C22 1.555(17) .
C22 C24 1.371(18) .
C22 C23 1.39(2) .
C22G C23G 1.46(3) .
C23 C25 1.371(18) .
C24 C26 1.376(18) .
C25 C27 1.423(18) .
C26 C27 1.39(2) .
C27 C28 1.518(15) .
C29 C34 1.293(15) .
C29 C30 1.404(17) .
C30 C31 1.39(2) .
C31 C32 1.42(2) .
C32 C33 1.286(19) .
C33 C34 1.356(19) .
C35 C36 1.503(15) .
C36 C37 1.367(18) .
C36 C38 1.439(19) .
C37 C39 1.356(15) .
C38 C40 1.424(16) .
C39 C41 1.358(17) .
C40 C41 1.432(17) .
C41 C42 1.541(14) .
C43 C48 1.383(16) .
C43 C44 1.441(18) .
C44 C45 1.33(2) .
C45 C46 1.373(19) .
C46 C47 1.384(18) .
C47 C48 1.402(19) .
C49 C50 1.520(18) .
C50 C51 1.369(17) .
C50 C52 1.383(16) .
C51 C53 1.435(19) .
C52 C54 1.380(19) .
C53 C55 1.376(17) .
C54 C55 1.363(18) .
C55 C56 1.497(18) .
C57 C62 1.351(14) .
C57 C58 1.389(15) .
C58 C59 1.355(16) .
C59 C60 1.370(19) .
C60 C61 1.419(17) .
C61 C62 1.426(16) .
C63 C64 1.57(3) .
C64 C65 1.31(3) .
C64 C66 1.35(2) .
C65 C67 1.45(3) .
C66 C68 1.33(2) .
C67 C69 1.36(2) .
C68 C69 1.47(2) .
C69 C70 1.532(19) .
C71 C72 1.35(2) .
C71 C76 1.39(2) .
C72 C73 1.42(2) .
C73 C74 1.36(2) .
C74 C75 1.38(2) .
C75 C76 1.41(2) .
C77 C78 1.57(3) .
C78 C80 1.38(2) .
C78 C79 1.39(3) .
C79 C81 1.49(3) .
C80 C82 1.40(2) .
C81 C83 1.33(2) .
C82 C83 1.37(2) .
C83 C84 1.46(2) .
C85 C86 1.386(16) .
C85 C90 1.404(17) .
C86 C87 1.381(19) .
C87 C88 1.392(19) .
C88 C89 1.378(18) .
C89 C90 1.340(19) .
C91 C92 1.533(14) .
C92 C93 1.375(18) .
C92 C94 1.391(15) .
C93 C95 1.437(16) .
C94 C96 1.371(16) .
C95 C97 1.329(17) .
C96 C97 1.424(18) .
C97 C98 1.530(14) .
C99 C104 1.338(17) .
C99 C100 1.397(18) .
C100 C101 1.34(2) .
C101 C102 1.41(2) .
C102 C103 1.40(2) .
C103 C104 1.45(2) .
C105 C106 1.488(18) .
C106 C107 1.37(2) .
C106 C108 1.411(19) .
C107 C109 1.394(18) .
C108 C110 1.39(2) .
C109 C111 1.362(17) .
C110 C111 1.45(2) .
C111 C112 1.455(17) .
C113 C114 1.15(3) .
C113 C118 1.314(15) .
C114 C115 1.51(2) .
C115 C116 1.450(19) .
C116 C117 1.36(2) .
C117 C118 1.49(2) .
C119 C120 1.514(15) .
C120 C121 1.341(18) .
C120 C122 1.372(18) .
C121 C123 1.407(16) .
C122 C124 1.367(16) .
C123 C125 1.366(18) .
C124 C125 1.400(18) .
C125 C126 1.478(15) .
C127 C132 1.377(17) .
C127 C128 1.386(19) .
C128 C129 1.33(2) .
C129 C130 1.453(19) .
C130 C131 1.377(17) .
C131 C132 1.390(17) .
C133 C134 1.454(17) .
C134 C136 1.405(17) .
C134 C135 1.410(15) .
C135 C137 1.379(18) .
C136 C138 1.404(18) .
C137 C139 1.421(18) .
C138 C139 1.445(18) .
C139 C140 1.509(18) .
C141 C146 1.34(2) .
C141 C142 1.35(2) .
C142 C143 1.37(2) .
C143 C144 1.30(2) .
C144 C145 1.35(2) .
C145 C146 1.55(2) .
C147 C148 1.51(2) .
C148 C149 1.380(16) .
C148 C150 1.424(17) .
C149 C151 1.385(17) .
C150 C152 1.401(17) .
C151 C153 1.396(18) .
C152 C153 1.403(18) .
C153 C154 1.519(18) .
C155 C160 1.23(3) .
C155 C156 1.37(3) .
C156 C157 1.43(3) .
C157 C158 1.50(4) .
C158 C159 1.21(3) .
C159 C160 1.35(3) .
C161 C162 1.41(3) .
C162 C163 1.38(3) .
C162 C164 1.42(3) .
C163 C165 1.34(2) .
C164 C166 1.41(3) .
C165 C167 1.42(2) .
C166 C167 1.41(2) .
C167 C168 1.48(2) .
