#------------------------------------------------------------------------------
#$Date: 2017-10-17 10:59:50 +0300 (Tue, 17 Oct 2017) $
#$Revision: 202056 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/76/1547693.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_1547693
loop_
_publ_author_name
'Sho Matsuno'
'Masahiro Yamashina'
'Yoshihisa Sei'
'Munetaka Akita'
'Akiyoshi Kuzume'
'Kimihisa Yamamoto'
'Michito Yoshizawa'
_publ_section_title
;
 Exact mass analysis of sulfur clusters upon encapsulation by a
 polyaromatic capsular matrix
;
_journal_name_full               'Nature Communications'
_journal_page_first              749
_journal_paper_doi               10.1038/s41467-017-00605-5
_journal_volume                  8
_journal_year                    2017
_chemical_formula_sum            'C212 H181 N8 O34 Pd2 S16'
_chemical_formula_weight         4110.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 92.856(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.7593(11)
_cell_length_b                   33.6872(16)
_cell_length_c                   28.3246(14)
_cell_measurement_reflns_used    9830
_cell_measurement_temperature    273
_cell_measurement_theta_max      66.7201
_cell_measurement_theta_min      2.824
_cell_volume                     20736.4(18)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'XSHELL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      273
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1531
_diffrn_reflns_av_unetI/netI     0.1210
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            151419
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        66.596
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_min         2.501
_exptl_absorpt_coefficient_mu    3.488
_exptl_absorpt_correction_T_max  0.700
_exptl_absorpt_correction_T_min  0.564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_description       prism
_exptl_crystal_F_000             8516
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         3.141
_refine_diff_density_min         -1.164
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.334
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2449
_refine_ls_number_reflns         36442
_refine_ls_number_restraints     3712
_refine_ls_restrained_S_all      1.333
_refine_ls_R_factor_all          0.1955
_refine_ls_R_factor_gt           0.1355
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3575
_refine_ls_wR_factor_ref         0.4022
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21447
_reflns_number_total             36442
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            41467_2017_605_MOESM3_ESM.cif
_cod_data_source_block           SM253
_cod_database_code               1547693
_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   0.660
_shelx_estimated_absorpt_t_max   0.700
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd01 Pd 0.55893(3) 0.22660(2) 0.36803(2) 0.0342(2) Uani 1 1 d . U . . .
Pd02 Pd -0.08121(3) 0.23779(2) 0.30963(3) 0.0448(2) Uani 1 1 d . U . . .
N1A N 0.5667(3) 0.2152(2) 0.2986(3) 0.0385(17) Uani 1 1 d . U . . .
C1A C 0.6128(5) 0.2311(4) 0.2750(4) 0.052(2) Uani 1 1 d . U . . .
H1A H 0.6428 0.2460 0.2915 0.062 Uiso 1 1 calc R U . . .
C2A C 0.6167(5) 0.2261(4) 0.2266(4) 0.056(2) Uani 1 1 d . U . . .
H2A H 0.6499 0.2362 0.2111 0.067 Uiso 1 1 calc R U . . .
C3A C 0.5713(5) 0.2060(4) 0.2023(4) 0.054(2) Uani 1 1 d . U . . .
H3A H 0.5723 0.2040 0.1696 0.064 Uiso 1 1 calc R U . . .
C4A C 0.5225(4) 0.1880(3) 0.2258(4) 0.0425(19) Uani 1 1 d . U . . .
C5A C 0.5228(4) 0.1949(3) 0.2740(3) 0.0364(18) Uani 1 1 d . U . . .
H5A H 0.4904 0.1847 0.2904 0.044 Uiso 1 1 calc R U . . .
C6A C 0.5052(6) 0.1052(4) 0.2471(4) 0.056(2) Uani 1 1 d . U . . .
H6A H 0.5389 0.1187 0.2607 0.067 Uiso 1 1 calc R U . . .
C7A C 0.4961(6) 0.0662(4) 0.2585(4) 0.062(3) Uani 1 1 d . U . . .
H7A H 0.5244 0.0531 0.2787 0.074 Uiso 1 1 calc R U . . .
C8A C 0.4445(6) 0.0462(4) 0.2399(4) 0.057(2) Uani 1 1 d . U . . .
H8A H 0.4378 0.0200 0.2488 0.068 Uiso 1 1 calc R U . . .
C9A C 0.4037(5) 0.0642(3) 0.2088(4) 0.050(2) Uani 1 1 d . U . . .
H9A H 0.3697 0.0501 0.1968 0.059 Uiso 1 1 calc R U . . .
C10A C 0.4119(5) 0.1037(3) 0.1945(4) 0.0419(19) Uani 1 1 d . U . . .
C11A C 0.3711(4) 0.1231(3) 0.1611(3) 0.0386(18) Uani 1 1 d . U . . .
C12A C 0.3821(4) 0.1616(3) 0.1465(3) 0.0409(19) Uani 1 1 d . U . . .
C13A C 0.3431(5) 0.1812(3) 0.1106(3) 0.041(2) Uani 1 1 d . U . . .
H13A H 0.3097 0.1676 0.0967 0.050 Uiso 1 1 calc R U . . .
C14A C 0.3541(5) 0.2182(3) 0.0969(4) 0.047(2) Uani 1 1 d . U . . .
H14A H 0.3296 0.2296 0.0727 0.057 Uiso 1 1 calc R U . . .
C15A C 0.4034(5) 0.2408(3) 0.1193(4) 0.044(2) Uani 1 1 d . U . . .
H15A H 0.4096 0.2669 0.1099 0.052 Uiso 1 1 calc R U . . .
C16A C 0.4400(5) 0.2250(3) 0.1530(4) 0.043(2) Uani 1 1 d . U . . .
H16A H 0.4708 0.2405 0.1677 0.052 Uiso 1 1 calc R U . . .
C17A C 0.4328(4) 0.1840(3) 0.1674(3) 0.0402(19) Uani 1 1 d . U . . .
C18A C 0.4722(4) 0.1658(3) 0.2018(3) 0.0417(19) Uani 1 1 d . U . . .
C19A C 0.4634(5) 0.1256(3) 0.2144(4) 0.045(2) Uani 1 1 d . U . . .
N2A N -0.0730(4) 0.1792(3) 0.2948(3) 0.0460(19) Uani 1 1 d . U . . .
C20A C -0.1158(5) 0.1516(3) 0.3035(4) 0.053(2) Uani 1 1 d . U . . .
H20A H -0.1513 0.1593 0.3181 0.064 Uiso 1 1 calc R U . . .
C21A C -0.1090(6) 0.1141(4) 0.2921(5) 0.062(3) Uani 1 1 d . U . . .
H21A H -0.1394 0.0959 0.2992 0.074 Uiso 1 1 calc R U . . .
C22A C -0.0579(5) 0.1012(4) 0.2699(5) 0.060(2) Uani 1 1 d . U . . .
H22A H -0.0536 0.0747 0.2615 0.072 Uiso 1 1 calc R U . . .
C23A C -0.0127(5) 0.1291(3) 0.2601(4) 0.044(2) Uani 1 1 d . U . . .
C24A C -0.0226(5) 0.1673(3) 0.2724(4) 0.043(2) Uani 1 1 d . U . . .
H24A H 0.0065 0.1862 0.2651 0.052 Uiso 1 1 calc R U . . .
C25A C -0.0103(5) 0.1371(3) 0.1587(4) 0.047(2) Uani 1 1 d . U . . .
H25A H -0.0458 0.1433 0.1742 0.056 Uiso 1 1 calc R U . . .
C26A C -0.0096(6) 0.1412(3) 0.1108(4) 0.053(2) Uani 1 1 d . U . . .
H26A H -0.0444 0.1505 0.0939 0.064 Uiso 1 1 calc R U . . .
C27A C 0.0432(5) 0.1316(3) 0.0867(4) 0.049(2) Uani 1 1 d . U . . .
H27A H 0.0429 0.1347 0.0541 0.059 Uiso 1 1 calc R U . . .
C28A C 0.0941(5) 0.1179(3) 0.1100(3) 0.040(2) Uani 1 1 d . U . . .
H28A H 0.1282 0.1109 0.0932 0.048 Uiso 1 1 calc R U . . .
C29A C 0.0965(4) 0.1140(3) 0.1605(3) 0.0336(17) Uani 1 1 d . U . . .
C30A C 0.1503(4) 0.1016(3) 0.1867(3) 0.0316(17) Uani 1 1 d . U . . .
C31A C 0.1511(4) 0.0983(3) 0.2361(3) 0.0345(17) Uani 1 1 d . U . . .
C32A C 0.2054(5) 0.0862(3) 0.2638(4) 0.040(2) Uani 1 1 d . U . . .
H32A H 0.2411 0.0807 0.2483 0.048 Uiso 1 1 calc R U . . .
C33A C 0.2063(5) 0.0824(3) 0.3107(4) 0.045(2) Uani 1 1 d . U . . .
H33A H 0.2424 0.0754 0.3276 0.055 Uiso 1 1 calc R U . . .
C34A C 0.1499(5) 0.0895(3) 0.3353(4) 0.049(2) Uani 1 1 d . U . . .
H34A H 0.1497 0.0857 0.3678 0.059 Uiso 1 1 calc R U . . .
C35A C 0.0980(5) 0.1016(3) 0.3113(4) 0.044(2) Uani 1 1 d . U . . .
H35A H 0.0629 0.1070 0.3276 0.053 Uiso 1 1 calc R U . . .
C36A C 0.0966(4) 0.1063(3) 0.2607(3) 0.0370(18) Uani 1 1 d . U . . .
C37A C 0.0434(4) 0.1190(3) 0.2343(4) 0.0395(19) Uani 1 1 d . U . . .
C38A C 0.0430(4) 0.1233(3) 0.1855(3) 0.0373(18) Uani 1 1 d . U . . .
C39A C 0.3124(5) 0.1012(3) 0.1450(4) 0.0425(19) Uani 1 1 d . U . . .
C40A C 0.3131(5) 0.0683(3) 0.1149(4) 0.052(2) Uani 1 1 d . U . . .
C41A C 0.2590(5) 0.0443(3) 0.1104(4) 0.052(2) Uani 1 1 d . U . . .
C42A C 0.2076(5) 0.0556(3) 0.1343(4) 0.047(2) Uani 1 1 d . U . . .
C43A C 0.2066(4) 0.0903(3) 0.1609(3) 0.0354(18) Uani 1 1 d . U . . .
C44A C 0.2593(4) 0.1125(3) 0.1652(3) 0.0353(18) Uani 1 1 d . U . . .
H44A H 0.2590 0.1361 0.1824 0.042 Uiso 1 1 calc R U . . .
N1B N 0.5520(3) 0.1685(3) 0.3815(3) 0.0402(17) Uani 1 1 d . U . . .
C1B C 0.5938(4) 0.1413(3) 0.3673(4) 0.043(2) Uani 1 1 d . U . . .
H1B H 0.6272 0.1503 0.3510 0.051 Uiso 1 1 calc R U . . .
C2B C 0.5890(4) 0.1020(3) 0.3757(4) 0.043(2) Uani 1 1 d . U . . .
H2B H 0.6184 0.0845 0.3651 0.052 Uiso 1 1 calc R U . . .
C3B C 0.5405(5) 0.0879(3) 0.4001(4) 0.041(2) Uani 1 1 d . U . . .
H3B H 0.5377 0.0609 0.4066 0.049 Uiso 1 1 calc R U . . .
C4B C 0.4950(4) 0.1140(3) 0.4153(3) 0.0378(18) Uani 1 1 d . U . . .
C5B C 0.5033(4) 0.1546(3) 0.4045(3) 0.0362(18) Uani 1 1 d . U . . .
H5B H 0.4738 0.1727 0.4136 0.043 Uiso 1 1 calc R U . . .
C6B C 0.4748(5) 0.1429(3) 0.5114(4) 0.043(2) Uani 1 1 d . U . . .
H6B H 0.5117 0.1487 0.4977 0.052 Uiso 1 1 calc R U . . .
C7B C 0.4637(5) 0.1579(3) 0.5544(4) 0.045(2) Uani 1 1 d . U . . .
H7B H 0.4931 0.1739 0.5698 0.054 Uiso 1 1 calc R U . . .
C8B C 0.4095(5) 0.1497(3) 0.5761(4) 0.048(2) Uani 1 1 d . U . . .
H8B H 0.4030 0.1600 0.6059 0.058 Uiso 1 1 calc R U . . .
C9B C 0.3661(5) 0.1269(3) 0.5541(4) 0.043(2) Uani 1 1 d . U . . .
H9B H 0.3291 0.1227 0.5684 0.052 Uiso 1 1 calc R U . . .
C10B C 0.3758(4) 0.1089(3) 0.5093(4) 0.0391(19) Uani 1 1 d . U . . .
C11B C 0.3328(4) 0.0823(3) 0.4881(3) 0.0376(18) Uani 1 1 d . U . . .
C12B C 0.3438(4) 0.0648(3) 0.4447(3) 0.0393(19) Uani 1 1 d . U . . .
C13B C 0.3036(5) 0.0352(3) 0.4228(3) 0.041(2) Uani 1 1 d . U . . .
H13B H 0.2697 0.0267 0.4388 0.049 Uiso 1 1 calc R U . . .
C14B C 0.3132(5) 0.0198(3) 0.3808(4) 0.050(2) Uani 1 1 d . U . . .
H14B H 0.2855 0.0012 0.3681 0.060 Uiso 1 1 calc R U . . .
C15B C 0.3647(5) 0.0309(3) 0.3545(4) 0.048(2) Uani 1 1 d . U . . .
H15B H 0.3710 0.0197 0.3251 0.058 Uiso 1 1 calc R U . . .
C16B C 0.4053(5) 0.0590(3) 0.3743(3) 0.042(2) Uani 1 1 d . U . . .
H16B H 0.4384 0.0673 0.3572 0.050 Uiso 1 1 calc R U . . .
C17B C 0.3977(4) 0.0753(3) 0.4199(3) 0.0364(18) Uani 1 1 d . U . . .
C18B C 0.4407(4) 0.1022(3) 0.4412(3) 0.0354(18) Uani 1 1 d . U . . .
C19B C 0.4305(4) 0.1182(3) 0.4865(3) 0.0366(18) Uani 1 1 d . U . . .
N2B N -0.0834(4) 0.2256(3) 0.3799(3) 0.0490(19) Uani 1 1 d . U . . .
C20B C -0.1280(5) 0.2382(4) 0.4058(5) 0.055(2) Uani 1 1 d . U . . .
H20B H -0.1587 0.2541 0.3918 0.067 Uiso 1 1 calc R U . . .
C21B C -0.1308(5) 0.2286(4) 0.4524(5) 0.057(2) Uani 1 1 d . U . . .
H21B H -0.1625 0.2386 0.4698 0.068 Uiso 1 1 calc R U . . .
C22B C -0.0866(5) 0.2040(4) 0.4740(5) 0.058(2) Uani 1 1 d . U . . .
H22B H -0.0882 0.1971 0.5057 0.069 Uiso 1 1 calc R U . . .
C23B C -0.0388(5) 0.1897(3) 0.4459(4) 0.047(2) Uani 1 1 d . U . . .
C24B C -0.0388(4) 0.2017(3) 0.4003(4) 0.042(2) Uani 1 1 d . U . . .
H24B H -0.0070 0.1933 0.3820 0.051 Uiso 1 1 calc R U . . .
C25B C -0.0256(5) 0.1091(3) 0.4136(4) 0.045(2) Uani 1 1 d . U . . .
H25B H -0.0598 0.1239 0.4034 0.053 Uiso 1 1 calc R U . . .
C26B C -0.0179(5) 0.0717(3) 0.3955(4) 0.050(2) Uani 1 1 d . U . . .
H26B H -0.0455 0.0617 0.3723 0.060 Uiso 1 1 calc R U . . .
C27B C 0.0333(5) 0.0481(3) 0.4128(4) 0.046(2) Uani 1 1 d . U . . .
H27B H 0.0387 0.0229 0.4004 0.055 Uiso 1 1 calc R U . . .
C28B C 0.0744(5) 0.0618(3) 0.4470(4) 0.044(2) Uani 1 1 d . U . . .
H28B H 0.1062 0.0454 0.4583 0.053 Uiso 1 1 calc R U . . .
C29B C 0.0691(5) 0.1004(3) 0.4654(3) 0.0410(19) Uani 1 1 d . U . . .
C30B C 0.1103(5) 0.1155(3) 0.5016(4) 0.043(2) Uani 1 1 d . U . . .
C31B C 0.1023(5) 0.1535(3) 0.5202(4) 0.048(2) Uani 1 1 d . U . . .
C32B C 0.1427(5) 0.1679(4) 0.5575(4) 0.053(2) Uani 1 1 d . U . . .
H32B H 0.1745 0.1517 0.5694 0.063 Uiso 1 1 calc R U . . .
C33B C 0.1356(6) 0.2048(4) 0.5759(5) 0.060(3) Uani 1 1 d . U . . .
H33B H 0.1613 0.2134 0.6011 0.072 Uiso 1 1 calc R U . . .
C34B C 0.0899(6) 0.2296(4) 0.5568(5) 0.063(3) Uani 1 1 d . U . . .
H34B H 0.0866 0.2552 0.5687 0.076 Uiso 1 1 calc R U . . .
C35B C 0.0505(6) 0.2180(4) 0.5220(4) 0.056(2) Uani 1 1 d . U . . .
H35B H 0.0208 0.2356 0.5099 0.067 Uiso 1 1 calc R U . . .
C36B C 0.0533(5) 0.1779(3) 0.5024(4) 0.048(2) Uani 1 1 d . U . . .
C37B C 0.0121(5) 0.1642(3) 0.4663(4) 0.044(2) Uani 1 1 d . U . . .
C38B C 0.0178(5) 0.1259(3) 0.4481(4) 0.044(2) Uani 1 1 d . U . . .
C39B C 0.2736(5) 0.0749(3) 0.5114(4) 0.0419(19) Uani 1 1 d . U . . .
C40B C 0.2706(5) 0.0485(3) 0.5477(4) 0.050(2) Uani 1 1 d . U . . .
C41B C 0.2140(5) 0.0424(3) 0.5690(4) 0.050(2) Uani 1 1 d . U . . .
C42B C 0.1622(5) 0.0641(3) 0.5545(4) 0.051(2) Uani 1 1 d . U . . .
C43B C 0.1644(5) 0.0913(3) 0.5167(4) 0.045(2) Uani 1 1 d . U . . .
C44B C 0.2206(5) 0.0950(3) 0.4955(4) 0.043(2) Uani 1 1 d . U . . .
H44B H 0.2228 0.1117 0.4695 0.052 Uiso 1 1 calc R U . . .
N1C N 0.5447(4) 0.2407(2) 0.4360(3) 0.0366(16) Uani 1 1 d . U . . .
C1C C 0.5831(5) 0.2299(3) 0.4725(3) 0.0394(19) Uani 1 1 d . U . . .
H1C H 0.6155 0.2128 0.4667 0.047 Uiso 1 1 calc R U . . .
C2C C 0.5764(5) 0.2428(3) 0.5171(4) 0.049(2) Uani 1 1 d . U . . .
H2C H 0.6038 0.2347 0.5414 0.058 Uiso 1 1 calc R U . . .
C3C C 0.5285(5) 0.2685(3) 0.5266(4) 0.047(2) Uani 1 1 d . U . . .
H3C H 0.5243 0.2783 0.5569 0.057 Uiso 1 1 calc R U . . .
C4C C 0.4867(4) 0.2793(3) 0.4895(3) 0.0368(18) Uani 1 1 d . U . . .
C5C C 0.4978(4) 0.2649(3) 0.4444(4) 0.0390(19) Uani 1 1 d . U . . .
H5C H 0.4714 0.2725 0.4191 0.047 Uiso 1 1 calc R U . . .
C6C C 0.4892(5) 0.3625(3) 0.4624(3) 0.045(2) Uani 1 1 d . U . . .
H6C H 0.5233 0.3462 0.4592 0.054 Uiso 1 1 calc R U . . .
C7C C 0.4917(6) 0.4013(3) 0.4482(4) 0.054(2) Uani 1 1 d . U . . .
H7C H 0.5269 0.4111 0.4350 0.065 Uiso 1 1 calc R U . . .
C8C C 0.4404(6) 0.4263(4) 0.4537(4) 0.060(3) Uani 1 1 d . U . . .
H8C H 0.4421 0.4527 0.4444 0.072 Uiso 1 1 calc R U . . .
C9C C 0.3887(6) 0.4120(3) 0.4724(4) 0.054(2) Uani 1 1 d . U . . .
H9C H 0.3552 0.4289 0.4751 0.065 Uiso 1 1 calc R U . . .
C10C C 0.3837(5) 0.3717(3) 0.4882(4) 0.045(2) Uani 1 1 d . U . . .
C11C C 0.3312(5) 0.3575(3) 0.5078(4) 0.046(2) Uani 1 1 d . U . . .
C12C C 0.3275(5) 0.3168(3) 0.5202(4) 0.047(2) Uani 1 1 d . U . . .
C13C C 0.2752(6) 0.3009(3) 0.5397(5) 0.059(2) Uani 1 1 d . U . . .
H13C H 0.2420 0.3174 0.5447 0.070 Uiso 1 1 calc R U . . .
C14C C 0.2714(6) 0.2605(4) 0.5519(5) 0.065(3) Uani 1 1 d . U . . .
H14C H 0.2370 0.2505 0.5662 0.078 Uiso 1 1 calc R U . . .
C15C C 0.3213(6) 0.2354(3) 0.5417(5) 0.056(2) Uani 1 1 d . U . . .
H15C H 0.3176 0.2082 0.5463 0.067 Uiso 1 1 calc R U . . .
C16C C 0.3736(5) 0.2499(3) 0.5257(4) 0.046(2) Uani 1 1 d . U . . .
H16C H 0.4066 0.2328 0.5219 0.056 Uiso 1 1 calc R U . . .
C17C C 0.3798(5) 0.2905(3) 0.5144(4) 0.0408(19) Uani 1 1 d . U . . .
C18C C 0.4331(5) 0.3061(3) 0.4957(3) 0.0372(18) Uani 1 1 d . U . . .
C19C C 0.4355(5) 0.3464(3) 0.4822(3) 0.0398(19) Uani 1 1 d . U . . .
N2C N -0.0838(4) 0.2965(2) 0.3225(4) 0.0478(19) Uani 1 1 d . U . . .
C20C C -0.1231(5) 0.3211(4) 0.2981(5) 0.058(2) Uani 1 1 d . U . . .
H20C H -0.1506 0.3105 0.2753 0.070 Uiso 1 1 calc R U . . .
C21C C -0.1235(6) 0.3603(4) 0.3061(5) 0.068(3) Uani 1 1 d . U . . .
H21C H -0.1529 0.3762 0.2903 0.082 Uiso 1 1 calc R U . . .
C22C C -0.0808(6) 0.3771(4) 0.3374(5) 0.065(3) Uani 1 1 d . U . . .
H22C H -0.0805 0.4044 0.3423 0.078 Uiso 1 1 calc R U . . .
C23C C -0.0364(5) 0.3522(3) 0.3627(5) 0.056(2) Uani 1 1 d . U . . .
C24C C -0.0410(5) 0.3122(3) 0.3529(4) 0.051(2) Uani 1 1 d . U . . .
H24C H -0.0128 0.2951 0.3681 0.061 Uiso 1 1 calc R U . . .
C25C C -0.0351(6) 0.3297(4) 0.4626(5) 0.067(3) Uani 1 1 d . U . . .
H25C H -0.0693 0.3231 0.4432 0.080 Uiso 1 1 calc R U . . .
C26C C -0.0317(7) 0.3165(4) 0.5071(5) 0.074(3) Uani 1 1 d . U . . .
H26C H -0.0632 0.3005 0.5175 0.089 Uiso 1 1 calc R U . . .
C27C C 0.0160(7) 0.3257(4) 0.5373(5) 0.073(3) Uani 1 1 d . U . . .
H27C H 0.0160 0.3160 0.5681 0.087 Uiso 1 1 calc R U . . .
C28C C 0.0665(7) 0.3495(4) 0.5240(5) 0.067(3) Uani 1 1 d . U . . .
H28C H 0.0990 0.3554 0.5454 0.080 Uiso 1 1 calc R U . . .
C29C C 0.0650(6) 0.3643(4) 0.4755(5) 0.060(2) Uani 1 1 d . U . . .
C30C C 0.1119(6) 0.3895(3) 0.4609(4) 0.054(2) Uani 1 1 d . U . . .
C31C C 0.1079(5) 0.4042(3) 0.4147(4) 0.050(2) Uani 1 1 d . U . . .
C32C C 0.1519(5) 0.4317(3) 0.3982(4) 0.053(2) Uani 1 1 d . U . . .
H32C H 0.1834 0.4402 0.4192 0.064 Uiso 1 1 calc R U . . .
C33C C 0.1499(6) 0.4461(4) 0.3536(4) 0.057(2) Uani 1 1 d . U . . .
H33C H 0.1779 0.4652 0.3448 0.068 Uiso 1 1 calc R U . . .
C34C C 0.1036(6) 0.4314(4) 0.3199(5) 0.059(2) Uani 1 1 d . U . . .
H34C H 0.1031 0.4399 0.2886 0.071 Uiso 1 1 calc R U . . .
C35C C 0.0606(5) 0.4051(3) 0.3337(4) 0.054(2) Uani 1 1 d . U . . .
H35C H 0.0313 0.3954 0.3116 0.065 Uiso 1 1 calc R U . . .
C36C C 0.0595(5) 0.3922(3) 0.3810(4) 0.051(2) Uani 1 1 d . U . . .
C37C C 0.0123(5) 0.3662(3) 0.3966(4) 0.053(2) Uani 1 1 d . U . . .
C38C C 0.0129(6) 0.3543(4) 0.4432(5) 0.060(2) Uani 1 1 d . U . . .
C39C C 0.2756(6) 0.3821(3) 0.5139(4) 0.051(2) Uani 1 1 d . U . . .
C40C C 0.2717(6) 0.4097(4) 0.5505(4) 0.060(2) Uani 1 1 d . U . . .
C41C C 0.2158(7) 0.4299(4) 0.5587(5) 0.065(2) Uani 1 1 d . U . . .
C42C C 0.1649(7) 0.4236(4) 0.5290(5) 0.065(2) Uani 1 1 d . U . . .
C43C C 0.1660(6) 0.3975(3) 0.4918(4) 0.053(2) Uani 1 1 d . U . . .
C44C C 0.2219(6) 0.3772(3) 0.4852(4) 0.052(2) Uani 1 1 d . U . . .
H44C H 0.2230 0.3594 0.4602 0.063 Uiso 1 1 calc R U . . .
N1D N 0.5607(3) 0.2851(2) 0.3540(3) 0.0354(16) Uani 1 1 d . U . . .
C1D C 0.6004(4) 0.3107(3) 0.3757(3) 0.042(2) Uani 1 1 d . U . . .
H1D H 0.6305 0.3009 0.3971 0.050 Uiso 1 1 calc R U . . .
C2D C 0.5976(5) 0.3508(3) 0.3672(4) 0.046(2) Uani 1 1 d . U . . .
H2D H 0.6252 0.3678 0.3831 0.056 Uiso 1 1 calc R U . . .
C3D C 0.5537(5) 0.3658(3) 0.3350(4) 0.046(2) Uani 1 1 d . U . . .
H3D H 0.5520 0.3928 0.3285 0.055 Uiso 1 1 calc R U . . .
C4D C 0.5119(4) 0.3395(3) 0.3123(3) 0.0360(18) Uani 1 1 d . U . . .
C5D C 0.5180(4) 0.3004(3) 0.3232(3) 0.0333(18) Uani 1 1 d . U . . .
H5D H 0.4905 0.2828 0.3081 0.040 Uiso 1 1 calc R U . . .
C6D C 0.5286(5) 0.3331(3) 0.2124(4) 0.042(2) Uani 1 1 d . U . . .
H6D H 0.5607 0.3279 0.2345 0.050 Uiso 1 1 calc R U . . .
C7D C 0.5369(5) 0.3277(3) 0.1650(4) 0.048(2) Uani 1 1 d . U . . .
H7D H 0.5744 0.3187 0.1547 0.058 Uiso 1 1 calc R U . . .
C8D C 0.4874(5) 0.3361(3) 0.1322(4) 0.046(2) Uani 1 1 d . U . . .
H8D H 0.4927 0.3322 0.1002 0.055 Uiso 1 1 calc R U . . .
C9D C 0.4321(5) 0.3498(3) 0.1463(3) 0.0379(19) Uani 1 1 d . U . . .
H9D H 0.4009 0.3556 0.1237 0.046 Uiso 1 1 calc R U . . .
C10D C 0.4218(4) 0.3553(3) 0.1957(3) 0.0301(16) Uani 1 1 d . U . . .
C11D C 0.3649(4) 0.3682(2) 0.2106(3) 0.0286(16) Uani 1 1 d . U . . .
C12D C 0.3547(4) 0.3727(3) 0.2591(3) 0.0315(17) Uani 1 1 d . U . . .
C13D C 0.2968(4) 0.3842(3) 0.2770(3) 0.0358(19) Uani 1 1 d . U . . .
H13D H 0.2637 0.3895 0.2560 0.043 Uiso 1 1 calc R U . . .
C14D C 0.2896(5) 0.3874(3) 0.3235(4) 0.042(2) Uani 1 1 d . U . . .
H14D H 0.2517 0.3953 0.3341 0.051 Uiso 1 1 calc R U . . .
C15D C 0.3381(5) 0.3791(3) 0.3566(4) 0.046(2) Uani 1 1 d . U . . .
H15D H 0.3315 0.3810 0.3887 0.055 Uiso 1 1 calc R U . . .
C16D C 0.3936(5) 0.3684(3) 0.3426(3) 0.043(2) Uani 1 1 d . U . . .
H16D H 0.4255 0.3638 0.3650 0.051 Uiso 1 1 calc R U . . .
C17D C 0.4044(4) 0.3640(3) 0.2932(3) 0.0338(17) Uani 1 1 d . U . . .
C18D C 0.4618(4) 0.3515(3) 0.2778(3) 0.0349(18) Uani 1 1 d . U . . .
C19D C 0.4702(4) 0.3467(3) 0.2281(3) 0.0351(18) Uani 1 1 d . U . . .
N2D N -0.0744(4) 0.2485(3) 0.2396(3) 0.0467(19) Uani 1 1 d . U . . .
C20D C -0.1117(5) 0.2329(3) 0.2058(5) 0.053(2) Uani 1 1 d . U . . .
H20D H -0.1447 0.2175 0.2147 0.063 Uiso 1 1 calc R U . . .
C21D C -0.1037(5) 0.2383(3) 0.1588(4) 0.052(2) Uani 1 1 d . U . . .
H21D H -0.1311 0.2271 0.1363 0.062 Uiso 1 1 calc R U . . .
C22D C -0.0554(5) 0.2602(3) 0.1453(4) 0.048(2) Uani 1 1 d . U . . .
H22D H -0.0494 0.2642 0.1134 0.057 Uiso 1 1 calc R U . . .
C23D C -0.0144(4) 0.2768(3) 0.1797(4) 0.0390(19) Uani 1 1 d . U . . .
C24D C -0.0258(4) 0.2710(3) 0.2267(4) 0.040(2) Uani 1 1 d . U . . .
H24D H -0.0001 0.2827 0.2500 0.048 Uiso 1 1 calc R U . . .
C25D C -0.0066(5) 0.3622(3) 0.1933(4) 0.045(2) Uani 1 1 d . U . . .
H25D H -0.0434 0.3490 0.1978 0.055 Uiso 1 1 calc R U . . .
C26D C -0.0017(5) 0.4018(3) 0.2030(4) 0.052(2) Uani 1 1 d . U . . .
H26D H -0.0348 0.4151 0.2154 0.062 Uiso 1 1 calc R U . . .
C27D C 0.0529(5) 0.4232(3) 0.1944(4) 0.054(2) Uani 1 1 d . U . . .
H27D H 0.0549 0.4503 0.2006 0.064 Uiso 1 1 calc R U . . .
C28D C 0.1026(5) 0.4041(3) 0.1772(4) 0.048(2) Uani 1 1 d . U . . .
H28D H 0.1384 0.4183 0.1720 0.058 Uiso 1 1 calc R U . . .
C29D C 0.1000(4) 0.3626(3) 0.1671(4) 0.0389(19) Uani 1 1 d . U . . .
C30D C 0.1502(4) 0.3424(3) 0.1496(3) 0.0371(18) Uani 1 1 d . U . . .
C31D C 0.1465(4) 0.3009(3) 0.1411(3) 0.0363(18) Uani 1 1 d . U . . .
C32D C 0.1967(5) 0.2803(3) 0.1224(3) 0.041(2) Uani 1 1 d . U . . .
H32D H 0.2312 0.2943 0.1138 0.049 Uiso 1 1 calc R U . . .
C33D C 0.1947(5) 0.2398(3) 0.1169(4) 0.048(2) Uani 1 1 d . U . . .
H33D H 0.2282 0.2264 0.1054 0.058 Uiso 1 1 calc R U . . .
C34D C 0.1413(5) 0.2186(3) 0.1289(4) 0.049(2) Uani 1 1 d . U . . .
H34D H 0.1401 0.1912 0.1253 0.059 Uiso 1 1 calc R U . . .
C35D C 0.0927(5) 0.2376(3) 0.1453(4) 0.042(2) Uani 1 1 d . U . . .
H35D H 0.0584 0.2230 0.1533 0.050 Uiso 1 1 calc R U . . .
C36D C 0.0924(4) 0.2797(3) 0.1508(3) 0.0377(18) Uani 1 1 d . U . . .
C37D C 0.0417(4) 0.3003(3) 0.1680(3) 0.0348(17) Uani 1 1 d . U . . .
C38D C 0.0440(4) 0.3412(3) 0.1764(3) 0.0381(18) Uani 1 1 d . U . . .
C39D C 0.3135(4) 0.3779(3) 0.1754(3) 0.0299(16) Uani 1 1 d . U . . .
C40D C 0.3175(4) 0.4098(3) 0.1450(3) 0.0306(16) Uani 1 1 d . U . . .
C41D C 0.2700(4) 0.4172(3) 0.1116(3) 0.0308(17) Uani 1 1 d . U . . .
C42D C 0.2170(4) 0.3949(3) 0.1115(3) 0.0378(18) Uani 1 1 d . U . . .
C43D C 0.2094(4) 0.3639(3) 0.1431(3) 0.0356(18) Uani 1 1 d . U . . .
C44D C 0.2593(4) 0.3554(3) 0.1742(3) 0.0326(18) Uani 1 1 d . U . . .
H44D H 0.2565 0.3342 0.1949 0.039 Uiso 1 1 calc R U . . .
O1A O 0.3628(4) 0.0541(3) 0.0920(3) 0.065(2) Uani 1 1 d D U . . .
C45A C 0.4005(6) 0.0829(4) 0.0685(4) 0.083(3) Uani 1 1 d D U . . .
H45A H 0.4359 0.0699 0.0556 0.099 Uiso 1 1 calc R U . . .
H45B H 0.4151 0.1032 0.0906 0.099 Uiso 1 1 calc R U . . .
C46A C 0.3609(8) 0.1008(4) 0.0298(5) 0.104(4) Uani 1 1 d D U . . .
H46A H 0.3193 0.1045 0.0396 0.125 Uiso 1 1 calc R U . . .
H46B H 0.3772 0.1262 0.0203 0.125 Uiso 1 1 calc R U . . .
O2A O 0.3626(7) 0.0722(4) -0.0082(4) 0.119(4) Uani 1 1 d D U . . .
C47A C 0.3281(11) 0.0867(7) -0.0496(7) 0.149(7) Uani 1 1 d D U . . .
H47A H 0.3296 0.0674 -0.0745 0.223 Uiso 1 1 calc R U . . .
H47B H 0.2861 0.0910 -0.0420 0.223 Uiso 1 1 calc R U . . .
H47C H 0.3456 0.1112 -0.0597 0.223 Uiso 1 1 calc R U . . .
O3A O 0.2576(4) 0.0100(2) 0.0845(3) 0.065(2) Uani 1 1 d D U . . .
C48A C 0.2556(6) 0.0142(4) 0.0333(3) 0.074(3) Uani 1 1 d D U . . .
H48A H 0.2582 -0.0119 0.0190 0.089 Uiso 1 1 calc R U . . .
H48B H 0.2908 0.0295 0.0243 0.089 Uiso 1 1 calc R U . . .
C49A C 0.1983(5) 0.0341(4) 0.0150(5) 0.081(3) Uani 1 1 d D U . . .
H49A H 0.1932 0.0589 0.0317 0.097 Uiso 1 1 calc R U . . .
H49B H 0.2015 0.0401 -0.0182 0.097 Uiso 1 1 calc R U . . .
O4A O 0.1451(4) 0.0090(3) 0.0211(4) 0.080(2) Uani 1 1 d D U . . .
C50A C 0.0895(6) 0.0293(5) 0.0060(7) 0.097(5) Uani 1 1 d D U . . .
H50A H 0.0548 0.0123 0.0103 0.146 Uiso 1 1 calc R U . . .
H50B H 0.0854 0.0530 0.0245 0.146 Uiso 1 1 calc R U . . .
H50C H 0.0911 0.0363 -0.0268 0.146 Uiso 1 1 calc R U . . .
O5A O 0.1530(4) 0.0334(2) 0.1308(3) 0.0593(19) Uani 1 1 d D U . . .
C51A C 0.1594(7) -0.0075(3) 0.1471(4) 0.080(3) Uani 1 1 d D U . . .
H51A H 0.1868 -0.0214 0.1268 0.096 Uiso 1 1 calc R U . . .
H51B H 0.1195 -0.0203 0.1440 0.096 Uiso 1 1 calc R U . . .
C52A C 0.1838(6) -0.0114(6) 0.1971(5) 0.104(4) Uani 1 1 d D U . . .
H52A H 0.1617 0.0071 0.2163 0.125 Uiso 1 1 calc R U . . .
H52B H 0.1746 -0.0379 0.2080 0.125 Uiso 1 1 calc R U . . .
O6A O 0.2493(5) -0.0044(4) 0.2056(4) 0.111(3) Uani 1 1 d D U . . .
C53A C 0.2661(7) -0.0158(4) 0.2535(4) 0.070(3) Uani 1 1 d D U . . .
H53A H 0.3093 -0.0114 0.2598 0.106 Uiso 1 1 calc R U . . .
H53B H 0.2432 -0.0002 0.2749 0.106 Uiso 1 1 calc R U . . .
H53C H 0.2569 -0.0434 0.2578 0.106 Uiso 1 1 calc R U . . .
O1B O 0.3226(4) 0.0280(2) 0.5609(2) 0.0566(18) Uani 1 1 d D U . . .
C45B C 0.3424(5) 0.0256(5) 0.6108(3) 0.079(3) Uani 1 1 d D U . . .
H45C H 0.3382 -0.0013 0.6222 0.094 Uiso 1 1 calc R U . . .
H45D H 0.3173 0.0429 0.6294 0.094 Uiso 1 1 calc R U . . .
C46B C 0.4081(5) 0.0382(4) 0.6156(5) 0.087(3) Uani 1 1 d D U . . .
H46C H 0.4127 0.0639 0.6007 0.104 Uiso 1 1 calc R U . . .
H46D H 0.4205 0.0409 0.6489 0.104 Uiso 1 1 calc R U . . .
O2B O 0.4471(5) 0.0095(3) 0.5940(4) 0.090(3) Uani 1 1 d D U . . .
C47B C 0.5007(7) 0.0249(5) 0.5724(7) 0.112(5) Uani 1 1 d D U . . .
H47D H 0.5232 0.0035 0.5592 0.168 Uiso 1 1 calc R U . . .
H47E H 0.4882 0.0433 0.5479 0.168 Uiso 1 1 calc R U . . .
H47F H 0.5264 0.0383 0.5959 0.168 Uiso 1 1 calc R U . . .
O3B O 0.2109(4) 0.0143(2) 0.6053(3) 0.065(2) Uani 1 1 d D U . . .
C48B C 0.1744(7) -0.0205(3) 0.5916(6) 0.097(4) Uani 1 1 d D U . . .
H48C H 0.1656 -0.0203 0.5577 0.116 Uiso 1 1 calc R U . . .
H48D H 0.1356 -0.0198 0.6071 0.116 Uiso 1 1 calc R U . . .
C49B C 0.2086(10) -0.0573(4) 0.6055(10) 0.142(5) Uani 1 1 d D U . . .
H49C H 0.2474 -0.0569 0.5901 0.170 Uiso 1 1 calc R U . . .
H49D H 0.2181 -0.0561 0.6392 0.170 Uiso 1 1 calc R U . . .
O4B O 0.1793(8) -0.0950(5) 0.5951(7) 0.167(5) Uani 1 1 d D U . . .
C50B C 0.2173(12) -0.1301(6) 0.5917(11) 0.176(9) Uani 1 1 d D U . . .
H50D H 0.1917 -0.1527 0.5847 0.265 Uiso 1 1 calc R U . . .
H50E H 0.2454 -0.1265 0.5669 0.265 Uiso 1 1 calc R U . . .
H50F H 0.2402 -0.1343 0.6211 0.265 Uiso 1 1 calc R U . . .
O5B O 0.1078(4) 0.0575(3) 0.5755(3) 0.066(2) Uani 1 1 d D U . . .
C51B C 0.1071(7) 0.0771(4) 0.6212(4) 0.091(3) Uani 1 1 d D U . . .
H51C H 0.1025 0.1055 0.6166 0.109 Uiso 1 1 calc R U . . .
H51D H 0.1459 0.0725 0.6387 0.109 Uiso 1 1 calc R U . . .
C52B C 0.0559(8) 0.0621(5) 0.6488(7) 0.113(4) Uani 1 1 d D U . . .
H52C H 0.0528 0.0782 0.6770 0.135 Uiso 1 1 calc R U . . .
H52D H 0.0176 0.0646 0.6301 0.135 Uiso 1 1 calc R U . . .
O6B O 0.0648(8) 0.0211(4) 0.6624(6) 0.149(4) Uani 1 1 d D U . . .
C53B C 0.1035(15) 0.0181(9) 0.7051(9) 0.180(9) Uani 1 1 d D U . . .
O1C O 0.3245(5) 0.4142(2) 0.5802(3) 0.072(2) Uani 1 1 d D U . . .
C45C C 0.3491(7) 0.4546(3) 0.5825(6) 0.094(4) Uani 1 1 d D U . . .
H45E H 0.3252 0.4715 0.6024 0.113 Uiso 1 1 calc R U . . .
H45F H 0.3505 0.4663 0.5513 0.113 Uiso 1 1 calc R U . . .
C46C C 0.4121(8) 0.4475(5) 0.6039(9) 0.134(4) Uani 1 1 d D U . . .
H46E H 0.4096 0.4344 0.6343 0.161 Uiso 1 1 calc R U . . .
H46F H 0.4351 0.4306 0.5835 0.161 Uiso 1 1 calc R U . . .
O2C O 0.4425(8) 0.4853(5) 0.6100(7) 0.160(5) Uani 1 1 d D U . . .
C47C C 0.5062(9) 0.4809(9) 0.6271(11) 0.175(9) Uani 1 1 d D U . . .
H47G H 0.5248 0.5067 0.6306 0.263 Uiso 1 1 calc R U . . .
H47H H 0.5077 0.4676 0.6570 0.263 Uiso 1 1 calc R U . . .
H47I H 0.5281 0.4656 0.6048 0.263 Uiso 1 1 calc R U . . .
O3C O 0.2160(5) 0.4568(3) 0.5952(3) 0.088(3) Uani 1 1 d D U . . .
C48C C 0.2140(8) 0.4390(6) 0.6418(5) 0.110(4) Uani 1 1 d D U . . .
H48E H 0.2323 0.4570 0.6653 0.132 Uiso 1 1 calc R U . . .
H48F H 0.2376 0.4146 0.6428 0.132 Uiso 1 1 calc R U . . .
C49C C 0.1495(8) 0.4306(6) 0.6527(8) 0.144(5) Uani 1 1 d D U . . .
H49E H 0.1480 0.4270 0.6867 0.173 Uiso 1 1 calc R U . . .
H49F H 0.1249 0.4538 0.6444 0.173 Uiso 1 1 calc R U . . .
O4C O 0.1205(9) 0.3964(5) 0.6298(7) 0.176(5) Uani 1 1 d D U . . .
C50C C 0.0545(9) 0.4016(10) 0.6325(12) 0.202(10) Uani 1 1 d D U . . .
H50G H 0.0335 0.3795 0.6177 0.304 Uiso 1 1 calc R U . . .
H50H H 0.0443 0.4031 0.6651 0.304 Uiso 1 1 calc R U . . .
H50I H 0.0421 0.4257 0.6166 0.304 Uiso 1 1 calc R U . . .
O5C O 0.1108(5) 0.4421(3) 0.5382(3) 0.077(2) Uani 1 1 d D U . . .
C51C C 0.1058(7) 0.4843(3) 0.5275(6) 0.088(3) Uani 1 1 d D U . . .
H51E H 0.1008 0.4882 0.4936 0.106 Uiso 1 1 calc R U . . .
H51F H 0.1429 0.4980 0.5388 0.106 Uiso 1 1 calc R U . . .
C52C C 0.0516(7) 0.5008(5) 0.5509(4) 0.100(4) Uani 1 1 d D U . . .
H52E H 0.0455 0.5283 0.5416 0.121 Uiso 1 1 calc R U . . .
H52F H 0.0150 0.4860 0.5410 0.121 Uiso 1 1 calc R U . . .
O6C O 0.0616(6) 0.4983(4) 0.6020(4) 0.114(3) Uani 1 1 d D U . . .
C53C C 0.0049(8) 0.5098(7) 0.6224(8) 0.138(7) Uani 1 1 d D U . . .
H53G H 0.0098 0.5085 0.6563 0.207 Uiso 1 1 calc R U . . .
H53H H -0.0055 0.5365 0.6130 0.207 Uiso 1 1 calc R U . . .
H53I H -0.0275 0.4921 0.6116 0.207 Uiso 1 1 calc R U . . .
O1D O 0.3705(3) 0.43171(17) 0.1466(2) 0.0356(13) Uani 1 1 d D U . . .
C45D C 0.3640(5) 0.4737(2) 0.1581(4) 0.053(2) Uani 1 1 d D U . . .
H45G H 0.3273 0.4778 0.1756 0.064 Uiso 1 1 calc R U . . .
H45H H 0.3604 0.4893 0.1294 0.064 Uiso 1 1 calc R U . . .
C46D C 0.4195(7) 0.4856(5) 0.1871(5) 0.102(4) Uani 1 1 d D U . . .
H46G H 0.4564 0.4795 0.1707 0.122 Uiso 1 1 calc R U . . .
H46H H 0.4188 0.5139 0.1934 0.122 Uiso 1 1 calc R U . . .
O2D O 0.4186(7) 0.4635(5) 0.2310(5) 0.138(4) Uani 1 1 d D U . . .
C47D C 0.4732(11) 0.4671(10) 0.2620(10) 0.189(9) Uani 1 1 d D U . . .
H47J H 0.4684 0.4515 0.2899 0.283 Uiso 1 1 calc R U . . .
H47K H 0.5083 0.4577 0.2460 0.283 Uiso 1 1 calc R U . . .
H47L H 0.4793 0.4944 0.2706 0.283 Uiso 1 1 calc R U . . .
O3D O 0.2751(3) 0.44959(18) 0.08141(19) 0.0357(13) Uani 1 1 d D U . . .
C48D C 0.2886(4) 0.4377(3) 0.0338(3) 0.047(2) Uani 1 1 d D U . . .
H48G H 0.2787 0.4594 0.0122 0.056 Uiso 1 1 calc R U . . .
H48H H 0.2629 0.4152 0.0244 0.056 Uiso 1 1 calc R U . . .
C49D C 0.3544(4) 0.4265(3) 0.0300(4) 0.048(2) Uani 1 1 d D U . . .
H49G H 0.3655 0.4066 0.0536 0.057 Uiso 1 1 calc R U . . .
H49H H 0.3601 0.4151 -0.0010 0.057 Uiso 1 1 calc R U . . .
O4D O 0.3940(3) 0.4608(2) 0.0368(3) 0.0524(17) Uani 1 1 d D U . . .
C50D C 0.4572(4) 0.4504(4) 0.0308(5) 0.069(3) Uani 1 1 d D U . . .
H50J H 0.4826 0.4735 0.0354 0.104 Uiso 1 1 calc R U . . .
H50K H 0.4697 0.4304 0.0535 0.104 Uiso 1 1 calc R U . . .
H50L H 0.4615 0.4402 -0.0006 0.104 Uiso 1 1 calc R U . . .
O5D O 0.1706(3) 0.4055(2) 0.0785(2) 0.0476(16) Uani 1 1 d D U . . .
C51D C 0.1416(6) 0.3742(3) 0.0495(3) 0.063(3) Uani 1 1 d D U . . .
H51G H 0.1029 0.3665 0.0625 0.076 Uiso 1 1 calc R U . . .
H51H H 0.1681 0.3511 0.0496 0.076 Uiso 1 1 calc R U . . .
C52D C 0.1304(6) 0.3889(3) 0.0002(4) 0.067(3) Uani 1 1 d D U . . .
H52G H 0.1693 0.3965 -0.0124 0.081 Uiso 1 1 calc R U . . .
H52H H 0.1131 0.3676 -0.0192 0.081 Uiso 1 1 calc R U . . .
O6D O 0.0890(4) 0.4226(3) -0.0024(3) 0.075(2) Uani 1 1 d D U . . .
C53D C 0.1230(7) 0.4594(4) -0.0025(6) 0.090(4) Uani 1 1 d D U . . .
H53J H 0.0947 0.4813 -0.0043 0.136 Uiso 1 1 calc R U . . .
H53K H 0.1486 0.4614 0.0260 0.136 Uiso 1 1 calc R U . . .
H53L H 0.1482 0.4600 -0.0293 0.136 Uiso 1 1 calc R U . . .
S1A S 0.1286(2) 0.18666(15) 0.3746(2) 0.1100(15) Uani 1 1 d D U . . .
S2A S 0.1783(2) 0.19310(14) 0.31491(17) 0.0967(13) Uani 1 1 d D U . . .
S3A S 0.1272(2) 0.22542(14) 0.26634(18) 0.0985(13) Uani 1 1 d D U . . .
S4A S 0.1629(3) 0.28188(16) 0.2659(2) 0.1099(15) Uani 1 1 d D U . . .
S5A S 0.1198(3) 0.31551(17) 0.3122(2) 0.1210(17) Uani 1 1 d D U . . .
S6A S 0.1657(3) 0.31266(17) 0.3776(2) 0.138(2) Uani 1 1 d D U . . .
S7A S 0.1188(4) 0.2763(2) 0.4201(3) 0.151(2) Uani 1 1 d D U . . .
S8A S 0.1622(3) 0.22249(19) 0.4257(3) 0.1391(19) Uani 1 1 d D U . . .
S1B S 0.3000(2) 0.15059(12) 0.37204(16) 0.0917(12) Uani 1 1 d D U . . .
S2B S 0.36014(19) 0.14660(12) 0.31788(16) 0.0839(11) Uani 1 1 d D U . . .
S3B S 0.3268(2) 0.18300(14) 0.26479(15) 0.0887(11) Uani 1 1 d D U . . .
S4B S 0.3708(3) 0.23703(17) 0.2699(2) 0.1212(16) Uani 1 1 d D U . . .
S5B S 0.3193(3) 0.27538(15) 0.3043(2) 0.1231(17) Uani 1 1 d D U . . .
S6B S 0.3520(3) 0.27732(16) 0.3733(2) 0.1335(19) Uani 1 1 d D U . . .
S7B S 0.2969(3) 0.24401(18) 0.4090(3) 0.142(2) Uani 1 1 d D U . . .
S8B S 0.3368(2) 0.18911(16) 0.42200(17) 0.1060(15) Uani 1 1 d D U . . .
O1W O 0.6979(3) 0.2218(3) 0.3948(3) 0.075(3) Uani 1 1 d . U . . .
O2W O -0.1907(8) 0.1791(5) 0.5484(6) 0.145(6) Uani 1 1 d . U . . .
O3W O 0.1519(7) 0.5352(4) 0.6605(5) 0.120(4) Uani 1 1 d . U . . .
O4W O -0.2189(7) 0.2317(6) 0.2819(9) 0.186(8) Uani 1 1 d . U . . .
O5W O -0.1830(15) 0.3364(10) 0.1765(10) 0.270(13) Uani 1 1 d . U . . .
O6W O 0.1965(10) 0.1615(7) 0.0169(10) 0.216(9) Uani 1 1 d . U . . .
O7W O 0.2910(11) 0.1660(6) -0.1091(8) 0.184(8) Uani 1 1 d . U . . .
O8W O 0.6807(7) 0.3214(5) 0.2595(6) 0.139(5) Uani 1 1 d . U . . .
O9W O 0.7340(8) 0.2334(7) 0.5023(7) 0.177(7) Uani 1 1 d . U . . .
O11W O -0.2549(10) 0.2750(8) 0.1849(9) 0.198(9) Uani 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
N1B Pd01 N1D 176.8(3) . .
N1B Pd01 N1A 90.6(3) . .
N1D Pd01 N1A 89.5(3) . .
N1B Pd01 N1C 91.8(3) . .
N1D Pd01 N1C 87.9(3) . .
N1A Pd01 N1C 175.2(3) . .
N2C Pd02 N2A 176.1(3) . .
N2C Pd02 N2D 90.3(4) . .
N2A Pd02 N2D 87.7(4) . .
N2C Pd02 N2B 91.0(4) . .
N2A Pd02 N2B 90.8(4) . .
N2D Pd02 N2B 176.9(3) . .
C5A N1A C1A 118.4(9) . .
C5A N1A Pd01 120.7(6) . .
C1A N1A Pd01 120.6(7) . .
N1A C1A C2A 121.7(11) . .
N1A C1A H1A 119.1 . .
C2A C1A H1A 119.1 . .
C3A C2A C1A 118.9(11) . .
C3A C2A H2A 120.6 . .
C1A C2A H2A 120.6 . .
C2A C3A C4A 121.3(11) . .
C2A C3A H3A 119.3 . .
C4A C3A H3A 119.3 . .
C5A C4A C3A 115.0(9) . .
C5A C4A C18A 120.7(9) . .
C3A C4A C18A 124.1(9) . .
N1A C5A C4A 124.5(9) . .
N1A C5A H5A 117.7 . .
C4A C5A H5A 117.7 . .
C7A C6A C19A 121.1(11) . .
C7A C6A H6A 119.5 . .
C19A C6A H6A 119.5 . .
C6A C7A C8A 119.9(12) . .
C6A C7A H7A 120.0 . .
C8A C7A H7A 120.0 . .
C9A C8A C7A 121.1(12) . .
C9A C8A H8A 119.5 . .
C7A C8A H8A 119.5 . .
C8A C9A C10A 121.4(11) . .
C8A C9A H9A 119.3 . .
C10A C9A H9A 119.3 . .
C9A C10A C11A 122.8(10) . .
C9A C10A C19A 118.9(10) . .
C11A C10A C19A 118.3(9) . .
C12A C11A C10A 121.2(9) . .
C12A C11A C39A 121.1(9) . .
C10A C11A C39A 117.6(9) . .
C11A C12A C17A 120.5(9) . .
C11A C12A C13A 122.2(9) . .
C17A C12A C13A 117.3(9) . .
C14A C13A C12A 121.6(10) . .
C14A C13A H13A 119.2 . .
C12A C13A H13A 119.2 . .
C13A C14A C15A 120.6(10) . .
C13A C14A H14A 119.7 . .
C15A C14A H14A 119.7 . .
C16A C15A C14A 121.0(10) . .
C16A C15A H15A 119.5 . .
C14A C15A H15A 119.5 . .
C15A C16A C17A 120.9(10) . .
C15A C16A H16A 119.5 . .
C17A C16A H16A 119.5 . .
C18A C17A C12A 118.9(10) . .
C18A C17A C16A 122.6(9) . .
C12A C17A C16A 118.4(9) . .
C17A C18A C19A 120.4(9) . .
C17A C18A C4A 120.9(10) . .
C19A C18A C4A 118.7(9) . .
C18A C19A C10A 120.4(9) . .
C18A C19A C6A 122.0(10) . .
C10A C19A C6A 117.6(10) . .
C20A N2A C24A 117.6(10) . .
C20A N2A Pd02 124.4(7) . .
C24A N2A Pd02 117.9(7) . .
C21A C20A N2A 122.0(10) . .
C21A C20A H20A 119.0 . .
N2A C20A H20A 119.0 . .
C20A C21A C22A 121.4(11) . .
C20A C21A H21A 119.3 . .
C22A C21A H21A 119.3 . .
C21A C22A C23A 118.1(11) . .
C21A C22A H22A 121.0 . .
C23A C22A H22A 121.0 . .
C24A C23A C22A 117.7(10) . .
C24A C23A C37A 119.2(9) . .
C22A C23A C37A 122.9(10) . .
C23A C24A N2A 123.1(10) . .
C23A C24A H24A 118.4 . .
N2A C24A H24A 118.4 . .
C26A C25A C38A 120.7(11) . .
C26A C25A H25A 119.7 . .
C38A C25A H25A 119.7 . .
C25A C26A C27A 120.6(10) . .
C25A C26A H26A 119.7 . .
C27A C26A H26A 119.7 . .
C28A C27A C26A 121.1(10) . .
C28A C27A H27A 119.4 . .
C26A C27A H27A 119.4 . .
C27A C28A C29A 120.6(10) . .
C27A C28A H28A 119.7 . .
C29A C28A H28A 119.7 . .
C30A C29A C38A 118.6(8) . .
C30A C29A C28A 122.4(9) . .
C38A C29A C28A 119.0(9) . .
C31A C30A C29A 120.9(8) . .
C31A C30A C43A 119.6(8) . .
C29A C30A C43A 119.5(8) . .
C30A C31A C36A 120.1(9) . .
C30A C31A C32A 122.2(9) . .
C36A C31A C32A 117.6(8) . .
C33A C32A C31A 122.6(10) . .
C33A C32A H32A 118.7 . .
C31A C32A H32A 118.7 . .
C32A C33A C34A 119.3(10) . .
C32A C33A H33A 120.4 . .
C34A C33A H33A 120.4 . .
C35A C34A C33A 120.6(10) . .
C35A C34A H34A 119.7 . .
C33A C34A H34A 119.7 . .
C34A C35A C36A 120.6(10) . .
C34A C35A H35A 119.7 . .
C36A C35A H35A 119.7 . .
C37A C36A C31A 118.5(9) . .
C37A C36A C35A 122.3(9) . .
C31A C36A C35A 119.2(9) . .
C38A C37A C36A 121.4(9) . .
C38A C37A C23A 120.0(9) . .
C36A C37A C23A 118.6(9) . .
C37A C38A C29A 120.4(9) . .
C37A C38A C25A 121.7(9) . .
C29A C38A C25A 118.0(9) . .
C44A C39A C40A 120.7(9) . .
C44A C39A C11A 116.9(8) . .
C40A C39A C11A 122.0(9) . .
O1A C40A C39A 126.6(10) . .
O1A C40A C41A 115.1(9) . .
C39A C40A C41A 117.9(10) . .
O3A C41A C42A 119.6(10) . .
O3A C41A C40A 121.5(10) . .
C42A C41A C40A 118.9(9) . .
C41A C42A C43A 121.8(10) . .
C41A C42A O5A 121.4(9) . .
C43A C42A O5A 116.7(9) . .
C44A C43A C42A 118.2(9) . .
C44A C43A C30A 121.2(8) . .
C42A C43A C30A 120.5(8) . .
C39A C44A C43A 122.1(9) . .
C39A C44A H44A 119.0 . .
C43A C44A H44A 119.0 . .
C5B N1B C1B 117.3(9) . .
C5B N1B Pd01 119.8(6) . .
C1B N1B Pd01 122.8(7) . .
C2B C1B N1B 123.2(10) . .
C2B C1B H1B 118.4 . .
N1B C1B H1B 118.4 . .
C1B C2B C3B 119.6(9) . .
C1B C2B H2B 120.2 . .
C3B C2B H2B 120.2 . .
C2B C3B C4B 120.5(9) . .
C2B C3B H3B 119.7 . .
C4B C3B H3B 119.7 . .
C3B C4B C5B 116.0(9) . .
C3B C4B C18B 125.1(9) . .
C5B C4B C18B 118.8(8) . .
N1B C5B C4B 123.3(9) . .
N1B C5B H5B 118.4 . .
C4B C5B H5B 118.4 . .
C7B C6B C19B 120.9(10) . .
C7B C6B H6B 119.5 . .
C19B C6B H6B 119.5 . .
C6B C7B C8B 121.4(10) . .
C6B C7B H7B 119.3 . .
C8B C7B H7B 119.3 . .
C9B C8B C7B 120.1(11) . .
C9B C8B H8B 120.0 . .
C7B C8B H8B 120.0 . .
C8B C9B C10B 121.5(10) . .
C8B C9B H9B 119.3 . .
C10B C9B H9B 119.3 . .
C11B C10B C19B 120.1(9) . .
C11B C10B C9B 121.6(9) . .
C19B C10B C9B 118.3(9) . .
C12B C11B C10B 120.3(9) . .
C12B C11B C39B 120.6(9) . .
C10B C11B C39B 119.0(9) . .
C11B C12B C17B 120.5(9) . .
C11B C12B C13B 122.8(9) . .
C17B C12B C13B 116.7(9) . .
C14B C13B C12B 122.4(10) . .
C14B C13B H13B 118.8 . .
C12B C13B H13B 118.8 . .
C13B C14B C15B 122.1(10) . .
C13B C14B H14B 118.9 . .
C15B C14B H14B 118.9 . .
C16B C15B C14B 117.8(10) . .
C16B C15B H15B 121.1 . .
C14B C15B H15B 121.1 . .
C15B C16B C17B 121.9(10) . .
C15B C16B H16B 119.1 . .
C17B C16B H16B 119.1 . .
C18B C17B C16B 122.1(9) . .
C18B C17B C12B 119.0(9) . .
C16B C17B C12B 118.9(9) . .
C17B C18B C19B 120.0(9) . .
C17B C18B C4B 119.3(9) . .
C19B C18B C4B 120.8(8) . .
C10B C19B C18B 120.0(9) . .
C10B C19B C6B 117.7(9) . .
C18B C19B C6B 122.3(9) . .
C20B N2B C24B 118.9(10) . .
C20B N2B Pd02 122.2(8) . .
C24B N2B Pd02 118.8(7) . .
N2B C20B C21B 122.2(11) . .
N2B C20B H20B 118.9 . .
C21B C20B H20B 118.9 . .
C20B C21B C22B 120.3(11) . .
C20B C21B H21B 119.9 . .
C22B C21B H21B 119.9 . .
C21B C22B C23B 117.8(11) . .
C21B C22B H22B 121.1 . .
C23B C22B H22B 121.1 . .
C24B C23B C22B 117.7(10) . .
C24B C23B C37B 120.3(9) . .
C22B C23B C37B 121.9(10) . .
C23B C24B N2B 123.1(9) . .
C23B C24B H24B 118.5 . .
N2B C24B H24B 118.5 . .
C26B C25B C38B 121.8(10) . .
C26B C25B H25B 119.1 . .
C38B C25B H25B 119.1 . .
C25B C26B C27B 119.0(11) . .
C25B C26B H26B 120.5 . .
C27B C26B H26B 120.5 . .
C28B C27B C26B 121.8(10) . .
C28B C27B H27B 119.1 . .
C26B C27B H27B 119.1 . .
C27B C28B C29B 120.7(10) . .
C27B C28B H28B 119.6 . .
C29B C28B H28B 119.6 . .
C28B C29B C30B 122.5(9) . .
C28B C29B C38B 119.5(10) . .
C30B C29B C38B 118.0(9) . .
C31B C30B C29B 121.0(10) . .
C31B C30B C43B 120.5(10) . .
C29B C30B C43B 118.3(10) . .
C30B C31B C36B 120.0(11) . .
C30B C31B C32B 120.5(10) . .
C36B C31B C32B 119.5(11) . .
C33B C32B C31B 121.2(12) . .
C33B C32B H32B 119.4 . .
C31B C32B H32B 119.4 . .
C32B C33B C34B 119.6(13) . .
C32B C33B H33B 120.2 . .
C34B C33B H33B 120.2 . .
C35B C34B C33B 122.2(13) . .
C35B C34B H34B 118.9 . .
C33B C34B H34B 118.9 . .
C34B C35B C36B 121.0(12) . .
C34B C35B H35B 119.5 . .
C36B C35B H35B 119.5 . .
C37B C36B C31B 120.7(10) . .
C37B C36B C35B 122.9(10) . .
C31B C36B C35B 116.4(11) . .
C38B C37B C36B 120.5(10) . .
C38B C37B C23B 117.8(10) . .
C36B C37B C23B 121.7(10) . .
C37B C38B C25B 123.1(9) . .
C37B C38B C29B 119.8(10) . .
C25B C38B C29B 117.0(10) . .
C40B C39B C44B 119.4(10) . .
C40B C39B C11B 121.1(9) . .
C44B C39B C11B 119.6(8) . .
O1B C40B C39B 117.8(10) . .
O1B C40B C41B 122.6(9) . .
C39B C40B C41B 119.5(10) . .
C42B C41B O3B 120.5(10) . .
C42B C41B C40B 120.5(9) . .
O3B C41B C40B 119.1(10) . .
O5B C42B C41B 119.4(9) . .
O5B C42B C43B 119.9(10) . .
C41B C42B C43B 120.6(10) . .
C44B C43B C42B 116.7(10) . .
C44B C43B C30B 122.0(9) . .
C42B C43B C30B 121.3(9) . .
C39B C44B C43B 123.2(9) . .
C39B C44B H44B 118.4 . .
C43B C44B H44B 118.4 . .
C5C N1C C1C 118.8(9) . .
C5C N1C Pd01 117.7(6) . .
C1C N1C Pd01 123.2(7) . .
N1C C1C C2C 122.5(9) . .
N1C C1C H1C 118.8 . .
C2C C1C H1C 118.8 . .
C1C C2C C3C 119.9(10) . .
C1C C2C H2C 120.1 . .
C3C C2C H2C 120.1 . .
C2C C3C C4C 118.9(10) . .
C2C C3C H3C 120.6 . .
C4C C3C H3C 120.6 . .
C5C C4C C3C 117.2(9) . .
C5C C4C C18C 119.3(8) . .
C3C C4C C18C 123.5(9) . .
N1C C5C C4C 122.7(8) . .
N1C C5C H5C 118.6 . .
C4C C5C H5C 118.6 . .
C7C C6C C19C 121.5(11) . .
C7C C6C H6C 119.2 . .
C19C C6C H6C 119.2 . .
C6C C7C C8C 119.5(11) . .
C6C C7C H7C 120.3 . .
C8C C7C H7C 120.3 . .
C9C C8C C7C 120.5(11) . .
C9C C8C H8C 119.8 . .
C7C C8C H8C 119.8 . .
C8C C9C C10C 122.3(12) . .
C8C C9C H9C 118.8 . .
C10C C9C H9C 118.8 . .
C11C C10C C19C 120.9(10) . .
C11C C10C C9C 122.1(10) . .
C19C C10C C9C 117.0(10) . .
C10C C11C C12C 119.6(10) . .
C10C C11C C39C 123.2(10) . .
C12C C11C C39C 117.0(10) . .
C13C C12C C11C 121.8(10) . .
C13C C12C C17C 118.0(10) . .
C11C C12C C17C 120.2(10) . .
C12C C13C C14C 121.8(11) . .
C12C C13C H13C 119.1 . .
C14C C13C H13C 119.1 . .
C13C C14C C15C 118.1(12) . .
C13C C14C H14C 121.0 . .
C15C C14C H14C 121.0 . .
C16C C15C C14C 121.7(11) . .
C16C C15C H15C 119.1 . .
C14C C15C H15C 119.1 . .
C15C C16C C17C 121.5(10) . .
C15C C16C H16C 119.3 . .
C17C C16C H16C 119.3 . .
C18C C17C C16C 122.5(9) . .
C18C C17C C12C 118.8(9) . .
C16C C17C C12C 118.6(10) . .
C17C C18C C19C 120.3(9) . .
C17C C18C C4C 119.1(8) . .
C19C C18C C4C 120.6(9) . .
C18C C19C C6C 120.9(10) . .
C18C C19C C10C 120.0(10) . .
C6C C19C C10C 119.1(9) . .
C24C N2C C20C 119.0(10) . .
C24C N2C Pd02 118.5(7) . .
C20C N2C Pd02 122.1(9) . .
C21C C20C N2C 121.8(13) . .
C21C C20C H20C 119.1 . .
N2C C20C H20C 119.1 . .
C20C C21C C22C 120.3(13) . .
C20C C21C H21C 119.8 . .
C22C C21C H21C 119.8 . .
C21C C22C C23C 119.7(12) . .
C21C C22C H22C 120.2 . .
C23C C22C H22C 120.2 . .
C24C C23C C22C 115.4(12) . .
C24C C23C C37C 119.1(11) . .
C22C C23C C37C 125.5(11) . .
N2C C24C C23C 123.6(11) . .
N2C C24C H24C 118.2 . .
C23C C24C H24C 118.2 . .
C26C C25C C38C 122.4(15) . .
C26C C25C H25C 118.8 . .
C38C C25C H25C 118.8 . .
C25C C26C C27C 121.9(14) . .
C25C C26C H26C 119.1 . .
C27C C26C H26C 119.1 . .
C26C C27C C28C 122.7(14) . .
C26C C27C H27C 118.7 . .
C28C C27C H27C 118.7 . .
C27C C28C C29C 117.3(14) . .
C27C C28C H28C 121.4 . .
C29C C28C H28C 121.4 . .
C30C C29C C28C 120.0(13) . .
C30C C29C C38C 120.5(12) . .
C28C C29C C38C 119.4(12) . .
C31C C30C C29C 118.5(12) . .
C31C C30C C43C 120.5(11) . .
C29C C30C C43C 120.8(11) . .
C30C C31C C32C 121.6(12) . .
C30C C31C C36C 121.9(10) . .
C32C C31C C36C 116.5(10) . .
C33C C32C C31C 123.2(12) . .
C33C C32C H32C 118.4 . .
C31C C32C H32C 118.4 . .
C32C C33C C34C 119.0(12) . .
C32C C33C H33C 120.5 . .
C34C C33C H33C 120.5 . .
C35C C34C C33C 120.1(12) . .
C35C C34C H34C 120.0 . .
C33C C34C H34C 120.0 . .
C34C C35C C36C 121.3(12) . .
C34C C35C H35C 119.4 . .
C36C C35C H35C 119.4 . .
C35C C36C C37C 121.8(12) . .
C35C C36C C31C 119.6(10) . .
C37C C36C C31C 118.5(11) . .
C38C C37C C36C 120.1(12) . .
C38C C37C C23C 120.2(11) . .
C36C C37C C23C 119.7(11) . .
C37C C38C C29C 120.1(11) . .
C37C C38C C25C 123.5(14) . .
C29C C38C C25C 116.3(12) . .
C40C C39C C44C 115.4(11) . .
C40C C39C C11C 122.5(11) . .
C44C C39C C11C 121.9(10) . .
C39C C40C O1C 116.1(10) . .
C39C C40C C41C 121.5(13) . .
O1C C40C C41C 122.3(11) . .
C42C C41C O3C 122.3(11) . .
C42C C41C C40C 119.8(11) . .
O3C C41C C40C 117.8(13) . .
O5C C42C C43C 119.1(13) . .
O5C C42C C41C 119.2(11) . .
C43C C42C C41C 121.6(11) . .
C42C C43C C44C 117.2(12) . .
C42C C43C C30C 122.2(11) . .
C44C C43C C30C 120.5(10) . .
C39C C44C C43C 124.4(11) . .
C39C C44C H44C 117.8 . .
C43C C44C H44C 117.8 . .
C1D N1D C5D 117.3(8) . .
C1D N1D Pd01 123.6(6) . .
C5D N1D Pd01 119.0(6) . .
N1D C1D C2D 121.8(9) . .
N1D C1D H1D 119.1 . .
C2D C1D H1D 119.1 . .
C1D C2D C3D 119.8(10) . .
C1D C2D H2D 120.1 . .
C3D C2D H2D 120.1 . .
C2D C3D C4D 118.9(10) . .
C2D C3D H3D 120.6 . .
C4D C3D H3D 120.6 . .
C5D C4D C3D 117.0(9) . .
C5D C4D C18D 118.2(8) . .
C3D C4D C18D 124.7(9) . .
N1D C5D C4D 125.1(9) . .
N1D C5D H5D 117.4 . .
C4D C5D H5D 117.4 . .
C7D C6D C19D 120.2(10) . .
C7D C6D H6D 119.9 . .
C19D C6D H6D 119.9 . .
C6D C7D C8D 118.8(10) . .
C6D C7D H7D 120.6 . .
C8D C7D H7D 120.6 . .
C9D C8D C7D 121.9(10) . .
C9D C8D H8D 119.1 . .
C7D C8D H8D 119.1 . .
C8D C9D C10D 120.6(9) . .
C8D C9D H9D 119.7 . .
C10D C9D H9D 119.7 . .
C19D C10D C11D 121.2(8) . .
C19D C10D C9D 117.7(8) . .
C11D C10D C9D 121.2(8) . .
C10D C11D C12D 120.8(8) . .
C10D C11D C39D 120.7(8) . .
C12D C11D C39D 118.4(8) . .
C11D C12D C13D 123.9(8) . .
C11D C12D C17D 118.7(8) . .
C13D C12D C17D 117.3(8) . .
C14D C13D C12D 121.3(9) . .
C14D C13D H13D 119.3 . .
C12D C13D H13D 119.3 . .
C13D C14D C15D 121.2(9) . .
C13D C14D H14D 119.4 . .
C15D C14D H14D 119.4 . .
C16D C15D C14D 121.1(9) . .
C16D C15D H15D 119.5 . .
C14D C15D H15D 119.5 . .
C15D C16D C17D 120.5(9) . .
C15D C16D H16D 119.7 . .
C17D C16D H16D 119.7 . .
C18D C17D C16D 121.4(8) . .
C18D C17D C12D 120.1(8) . .
C16D C17D C12D 118.5(8) . .
C17D C18D C19D 119.7(8) . .
C17D C18D C4D 120.9(8) . .
C19D C18D C4D 119.2(8) . .
C10D C19D C18D 119.5(8) . .
C10D C19D C6D 120.8(9) . .
C18D C19D C6D 119.7(9) . .
C20D N2D C24D 118.6(10) . .
C20D N2D Pd02 124.2(7) . .
C24D N2D Pd02 117.1(7) . .
N2D C20D C21D 123.2(10) . .
N2D C20D H20D 118.4 . .
C21D C20D H20D 118.4 . .
C22D C21D C20D 119.2(11) . .
C22D C21D H21D 120.4 . .
C20D C21D H21D 120.4 . .
C21D C22D C23D 119.6(11) . .
C21D C22D H22D 120.2 . .
C23D C22D H22D 120.2 . .
C24D C23D C22D 118.5(9) . .
C24D C23D C37D 118.2(9) . .
C22D C23D C37D 123.3(9) . .
N2D C24D C23D 121.0(10) . .
N2D C24D H24D 119.5 . .
C23D C24D H24D 119.5 . .
C26D C25D C38D 120.3(10) . .
C26D C25D H25D 119.9 . .
C38D C25D H25D 119.9 . .
C25D C26D C27D 121.2(10) . .
C25D C26D H26D 119.4 . .
C27D C26D H26D 119.4 . .
C28D C27D C26D 120.4(11) . .
C28D C27D H27D 119.8 . .
C26D C27D H27D 119.8 . .
C27D C28D C29D 120.4(10) . .
C27D C28D H28D 119.8 . .
C29D C28D H28D 119.8 . .
C30D C29D C28D 121.5(9) . .
C30D C29D C38D 120.0(9) . .
C28D C29D C38D 118.4(9) . .
C29D C30D C31D 120.0(8) . .
C29D C30D C43D 120.0(8) . .
C31D C30D C43D 119.9(9) . .
C36D C31D C30D 120.3(9) . .
C36D C31D C32D 119.2(9) . .
C30D C31D C32D 120.4(9) . .
C33D C32D C31D 120.5(9) . .
C33D C32D H32D 119.8 . .
C31D C32D H32D 119.8 . .
C32D C33D C34D 119.6(10) . .
C32D C33D H33D 120.2 . .
C34D C33D H33D 120.2 . .
C35D C34D C33D 121.0(10) . .
C35D C34D H34D 119.5 . .
C33D C34D H34D 119.5 . .
C34D C35D C36D 121.2(9) . .
C34D C35D H35D 119.4 . .
C36D C35D H35D 119.4 . .
C37D C36D C31D 119.4(9) . .
C37D C36D C35D 122.2(8) . .
C31D C36D C35D 118.2(9) . .
C38D C37D C36D 121.4(8) . .
C38D C37D C23D 120.1(8) . .
C36D C37D C23D 118.3(8) . .
C37D C38D C25D 122.0(9) . .
C37D C38D C29D 118.7(9) . .
C25D C38D C29D 119.3(9) . .
C40D C39D C44D 118.9(8) . .
C40D C39D C11D 121.0(8) . .
C44D C39D C11D 120.0(7) . .
O1D C40D C39D 118.5(8) . .
O1D C40D C41D 121.6(7) . .
C39D C40D C41D 119.7(8) . .
C42D C41D C40D 119.9(8) . .
C42D C41D O3D 121.3(8) . .
C40D C41D O3D 118.6(8) . .
C41D C42D O5D 116.3(8) . .
C41D C42D C43D 122.3(8) . .
O5D C42D C43D 121.3(8) . .
C42D C43D C44D 116.6(8) . .
C42D C43D C30D 125.0(8) . .
C44D C43D C30D 118.1(8) . .
C43D C44D C39D 122.3(8) . .
C43D C44D H44D 118.9 . .
C39D C44D H44D 118.9 . .
C40A O1A C45A 117.3(10) . .
O1A C45A C46A 106.8(11) . .
O1A C45A H45A 110.4 . .
C46A C45A H45A 110.4 . .
O1A C45A H45B 110.4 . .
C46A C45A H45B 110.4 . .
H45A C45A H45B 108.6 . .
O2A C46A C45A 104.1(11) . .
O2A C46A H46A 110.9 . .
C45A C46A H46A 110.9 . .
O2A C46A H46B 110.9 . .
C45A C46A H46B 110.9 . .
H46A C46A H46B 109.0 . .
C47A O2A C46A 110.4(14) . .
O2A C47A H47A 109.5 . .
O2A C47A H47B 109.5 . .
H47A C47A H47B 109.5 . .
O2A C47A H47C 109.5 . .
H47A C47A H47C 109.5 . .
H47B C47A H47C 109.5 . .
C41A O3A C48A 116.9(10) . .
O3A C48A C49A 112.0(10) . .
O3A C48A H48A 109.2 . .
C49A C48A H48A 109.2 . .
O3A C48A H48B 109.2 . .
C49A C48A H48B 109.2 . .
H48A C48A H48B 107.9 . .
O4A C49A C48A 110.9(10) . .
O4A C49A H49A 109.5 . .
C48A C49A H49A 109.5 . .
O4A C49A H49B 109.5 . .
C48A C49A H49B 109.5 . .
H49A C49A H49B 108.1 . .
C50A O4A C49A 110.6(10) . .
O4A C50A H50A 109.5 . .
O4A C50A H50B 109.5 . .
H50A C50A H50B 109.5 . .
O4A C50A H50C 109.5 . .
H50A C50A H50C 109.5 . .
H50B C50A H50C 109.5 . .
C42A O5A C51A 114.5(9) . .
O5A C51A C52A 114.0(11) . .
O5A C51A H51A 108.8 . .
C52A C51A H51A 108.8 . .
O5A C51A H51B 108.8 . .
C52A C51A H51B 108.8 . .
H51A C51A H51B 107.6 . .
O6A C52A C51A 116.2(12) . .
O6A C52A H52A 108.2 . .
C51A C52A H52A 108.2 . .
O6A C52A H52B 108.2 . .
C51A C52A H52B 108.2 . .
H52A C52A H52B 107.4 . .
C53A O6A C52A 108.2(11) . .
O6A C53A H53A 109.5 . .
O6A C53A H53B 109.5 . .
H53A C53A H53B 109.5 . .
O6A C53A H53C 109.5 . .
H53A C53A H53C 109.5 . .
H53B C53A H53C 109.5 . .
C40B O1B C45B 119.6(9) . .
O1B C45B C46B 108.0(10) . .
O1B C45B H45C 110.1 . .
C46B C45B H45C 110.1 . .
O1B C45B H45D 110.1 . .
C46B C45B H45D 110.1 . .
H45C C45B H45D 108.4 . .
O2B C46B C45B 110.6(10) . .
O2B C46B H46C 109.5 . .
C45B C46B H46C 109.5 . .
O2B C46B H46D 109.5 . .
C45B C46B H46D 109.5 . .
H46C C46B H46D 108.1 . .
C47B O2B C46B 116.4(11) . .
O2B C47B H47D 109.5 . .
O2B C47B H47E 109.5 . .
H47D C47B H47E 109.5 . .
O2B C47B H47F 109.5 . .
H47D C47B H47F 109.5 . .
H47E C47B H47F 109.5 . .
C41B O3B C48B 113.3(10) . .
O3B C48B C49B 109.9(11) . .
O3B C48B H48C 109.7 . .
C49B C48B H48C 109.7 . .
O3B C48B H48D 109.7 . .
C49B C48B H48D 109.7 . .
H48C C48B H48D 108.2 . .
O4B C49B C48B 118.0(14) . .
O4B C49B H49C 107.8 . .
C48B C49B H49C 107.8 . .
O4B C49B H49D 107.8 . .
C48B C49B H49D 107.8 . .
H49C C49B H49D 107.1 . .
C49B O4B C50B 119.0(17) . .
O4B C50B H50D 109.5 . .
O4B C50B H50E 109.5 . .
H50D C50B H50E 109.5 . .
O4B C50B H50F 109.5 . .
H50D C50B H50F 109.5 . .
H50E C50B H50F 109.5 . .
C42B O5B C51B 111.1(10) . .
O5B C51B C52B 110.9(11) . .
O5B C51B H51C 109.5 . .
C52B C51B H51C 109.5 . .
O5B C51B H51D 109.5 . .
C52B C51B H51D 109.5 . .
H51C C51B H51D 108.1 . .
O6B C52B C51B 112.0(13) . .
O6B C52B H52C 109.2 . .
C51B C52B H52C 109.2 . .
O6B C52B H52D 109.2 . .
C51B C52B H52D 109.2 . .
H52C C52B H52D 107.9 . .
C52B O6B C53B 110.8(16) . .
C40C O1C C45C 114.7(10) . .
O1C C45C C46C 101.4(10) . .
O1C C45C H45E 111.5 . .
C46C C45C H45E 111.5 . .
O1C C45C H45F 111.5 . .
C46C C45C H45F 111.5 . .
H45E C45C H45F 109.3 . .
O2C C46C C45C 108.3(13) . .
O2C C46C H46E 110.0 . .
C45C C46C H46E 110.0 . .
O2C C46C H46F 110.0 . .
C45C C46C H46F 110.0 . .
H46E C46C H46F 108.4 . .
C46C O2C C47C 112.0(15) . .
O2C C47C H47G 109.5 . .
O2C C47C H47H 109.5 . .
H47G C47C H47H 109.5 . .
O2C C47C H47I 109.5 . .
H47G C47C H47I 109.5 . .
H47H C47C H47I 109.5 . .
C41C O3C C48C 114.3(12) . .
O3C C48C C49C 110.0(14) . .
O3C C48C H48E 109.7 . .
C49C C48C H48E 109.7 . .
O3C C48C H48F 109.7 . .
C49C C48C H48F 109.7 . .
H48E C48C H48F 108.2 . .
O4C C49C C48C 117.0(16) . .
O4C C49C H49E 108.1 . .
C48C C49C H49E 108.1 . .
O4C C49C H49F 108.1 . .
C48C C49C H49F 108.1 . .
H49E C49C H49F 107.3 . .
C49C O4C C50C 106.8(16) . .
O4C C50C H50G 109.5 . .
O4C C50C H50H 109.5 . .
H50G C50C H50H 109.5 . .
O4C C50C H50I 109.5 . .
H50G C50C H50I 109.5 . .
H50H C50C H50I 109.5 . .
C42C O5C C51C 117.6(10) . .
O5C C51C C52C 109.0(10) . .
O5C C51C H51E 109.9 . .
C52C C51C H51E 109.9 . .
O5C C51C H51F 109.9 . .
C52C C51C H51F 109.9 . .
H51E C51C H51F 108.3 . .
O6C C52C C51C 109.9(11) . .
O6C C52C H52E 109.7 . .
C51C C52C H52E 109.7 . .
O6C C52C H52F 109.7 . .
C51C C52C H52F 109.7 . .
H52E C52C H52F 108.2 . .
C53C O6C C52C 107.2(13) . .
O6C C53C H53G 109.5 . .
O6C C53C H53H 109.5 . .
H53G C53C H53H 109.5 . .
O6C C53C H53I 109.5 . .
H53G C53C H53I 109.5 . .
H53H C53C H53I 109.5 . .
C40D O1D C45D 116.0(7) . .
O1D C45D C46D 107.6(9) . .
O1D C45D H45G 110.2 . .
C46D C45D H45G 110.2 . .
O1D C45D H45H 110.2 . .
C46D C45D H45H 110.2 . .
H45G C45D H45H 108.5 . .
O2D C46D C45D 106.8(11) . .
O2D C46D H46G 110.4 . .
C45D C46D H46G 110.4 . .
O2D C46D H46H 110.4 . .
C45D C46D H46H 110.4 . .
H46G C46D H46H 108.6 . .
C47D O2D C46D 115.5(15) . .
O2D C47D H47J 109.5 . .
O2D C47D H47K 109.5 . .
H47J C47D H47K 109.5 . .
O2D C47D H47L 109.5 . .
H47J C47D H47L 109.5 . .
H47K C47D H47L 109.5 . .
C41D O3D C48D 112.3(7) . .
O3D C48D C49D 112.2(7) . .
O3D C48D H48G 109.2 . .
C49D C48D H48G 109.2 . .
O3D C48D H48H 109.2 . .
C49D C48D H48H 109.2 . .
H48G C48D H48H 107.9 . .
O4D C49D C48D 111.0(8) . .
O4D C49D H49G 109.4 . .
C48D C49D H49G 109.4 . .
O4D C49D H49H 109.4 . .
C48D C49D H49H 109.4 . .
H49G C49D H49H 108.0 . .
C50D O4D C49D 110.9(8) . .
O4D C50D H50J 109.5 . .
O4D C50D H50K 109.5 . .
H50J C50D H50K 109.5 . .
O4D C50D H50L 109.5 . .
H50J C50D H50L 109.5 . .
H50K C50D H50L 109.5 . .
C42D O5D C51D 118.3(8) . .
O5D C51D C52D 109.5(8) . .
O5D C51D H51G 109.8 . .
C52D C51D H51G 109.8 . .
O5D C51D H51H 109.8 . .
C52D C51D H51H 109.8 . .
H51G C51D H51H 108.2 . .
O6D C52D C51D 112.4(9) . .
O6D C52D H52G 109.1 . .
C51D C52D H52G 109.1 . .
O6D C52D H52H 109.1 . .
C51D C52D H52H 109.1 . .
H52G C52D H52H 107.9 . .
C53D O6D C52D 110.9(10) . .
O6D C53D H53J 109.5 . .
O6D C53D H53K 109.5 . .
H53J C53D H53K 109.5 . .
O6D C53D H53L 109.5 . .
H53J C53D H53L 109.5 . .
H53K C53D H53L 109.5 . .
S8A S1A S2A 110.1(3) . .
S3A S2A S1A 108.6(3) . .
S2A S3A S4A 107.8(3) . .
S5A S4A S3A 109.4(3) . .
S4A S5A S6A 109.9(3) . .
S7A S6A S5A 109.0(4) . .
S6A S7A S8A 109.7(4) . .
S1A S8A S7A 109.2(4) . .
S8B S1B S2B 108.2(3) . .
S3B S2B S1B 107.0(2) . .
S2B S3B S4B 109.4(3) . .
S5B S4B S3B 109.6(3) . .
S4B S5B S6B 108.1(4) . .
S7B S6B S5B 106.4(4) . .
S6B S7B S8B 110.0(4) . .
S1B S8B S7B 107.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd01 N1B 2.002(9) .
Pd01 N1D 2.012(8) .
Pd01 N1A 2.021(8) .
Pd01 N1C 2.023(8) .
Pd02 N2C 2.012(9) .
Pd02 N2A 2.027(9) .
Pd02 N2D 2.027(9) .
Pd02 N2B 2.036(9) .
N1A C5A 1.340(12) .
N1A C1A 1.345(13) .
C1A C2A 1.387(17) .
C1A H1A 0.9300 .
C2A C3A 1.356(16) .
C2A H2A 0.9300 .
C3A C4A 1.417(15) .
C3A H3A 0.9300 .
C4A C5A 1.384(14) .
C4A C18A 1.465(14) .
C5A H5A 0.9300 .
C6A C7A 1.370(18) .
C6A C19A 1.440(16) .
C6A H6A 0.9300 .
C7A C8A 1.391(18) .
C7A H7A 0.9300 .
C8A C9A 1.362(16) .
C8A H8A 0.9300 .
C9A C10A 1.404(15) .
C9A H9A 0.9300 .
C10A C11A 1.424(14) .
C10A C19A 1.433(15) .
C11A C12A 1.385(15) .
C11A C39A 1.525(14) .
C12A C17A 1.440(14) .
C12A C13A 1.451(15) .
C13A C14A 1.331(15) .
C13A H13A 0.9300 .
C14A C15A 1.435(15) .
C14A H14A 0.9300 .
C15A C16A 1.325(15) .
C15A H15A 0.9300 .
C16A C17A 1.452(15) .
C16A H16A 0.9300 .
C17A C18A 1.408(15) .
C18A C19A 1.414(15) .
N2A C20A 1.349(13) .
N2A C24A 1.354(13) .
C20A C21A 1.314(17) .
C20A H20A 0.9300 .
C21A C22A 1.376(17) .
C21A H21A 0.9300 .
C22A C23A 1.397(15) .
C22A H22A 0.9300 .
C23A C24A 1.353(15) .
C23A C37A 1.493(14) .
C24A H24A 0.9300 .
C25A C26A 1.367(16) .
C25A C38A 1.431(14) .
C25A H25A 0.9300 .
C26A C27A 1.402(17) .
C26A H26A 0.9300 .
C27A C28A 1.342(15) .
C27A H27A 0.9300 .
C28A C29A 1.436(13) .
C28A H28A 0.9300 .
C29A C30A 1.418(13) .
C29A C38A 1.426(14) .
C30A C31A 1.403(13) .
C30A C43A 1.505(13) .
C31A C36A 1.429(13) .
C31A C32A 1.444(14) .
C32A C33A 1.333(15) .
C32A H32A 0.9300 .
C33A C34A 1.459(15) .
C33A H33A 0.9300 .
C34A C35A 1.353(15) .
C34A H34A 0.9300 .
C35A C36A 1.440(14) .
C35A H35A 0.9300 .
C36A C37A 1.414(14) .
C37A C38A 1.390(14) .
C39A C44A 1.368(14) .
C39A C40A 1.400(14) .
C40A O1A 1.375(13) .
C40A C41A 1.428(16) .
C41A O3A 1.367(13) .
C41A C42A 1.389(16) .
C42A C43A 1.394(14) .
C42A O5A 1.401(13) .
C43A C44A 1.369(13) .
C44A H44A 0.9300 .
N1B C5B 1.355(13) .
N1B C1B 1.367(12) .
C1B C2B 1.350(15) .
C1B H1B 0.9300 .
C2B C3B 1.375(15) .
C2B H2B 0.9300 .
C3B C4B 1.409(14) .
C3B H3B 0.9300 .
C4B C5B 1.415(14) .
C4B C18B 1.476(14) .
C5B H5B 0.9300 .
C6B C7B 1.352(15) .
C6B C19B 1.432(14) .
C6B H6B 0.9300 .
C7B C8B 1.384(16) .
C7B H7B 0.9300 .
C8B C9B 1.346(15) .
C8B H8B 0.9300 .
C9B C10B 1.432(15) .
C9B H9B 0.9300 .
C10B C11B 1.409(14) .
C10B C19B 1.418(14) .
C11B C12B 1.393(14) .
C11B C39B 1.497(14) .
C12B C17B 1.441(14) .
C12B C13B 1.447(14) .
C13B C14B 1.323(15) .
C13B H13B 0.9300 .
C14B C15B 1.425(16) .
C14B H14B 0.9300 .
C15B C16B 1.394(14) .
C15B H15B 0.9300 .
C16B C17B 1.421(14) .
C16B H16B 0.9300 .
C17B C18B 1.415(13) .
C18B C19B 1.420(14) .
N2B C20B 1.315(14) .
N2B C24B 1.366(13) .
C20B C21B 1.364(17) .
C20B H20B 0.9300 .
C21B C22B 1.387(17) .
C21B H21B 0.9300 .
C22B C23B 1.425(15) .
C22B H22B 0.9300 .
C23B C24B 1.354(15) .
C23B C37B 1.495(15) .
C24B H24B 0.9300 .
C25B C26B 1.374(16) .
C25B C38B 1.442(16) .
C25B H25B 0.9300 .
C26B C27B 1.435(15) .
C26B H26B 0.9300 .
C27B C28B 1.365(16) .
C27B H27B 0.9300 .
C28B C29B 1.407(15) .
C28B H28B 0.9300 .
C29B C30B 1.422(15) .
C29B C38B 1.473(14) .
C30B C31B 1.398(16) .
C30B C43B 1.479(15) .
C31B C36B 1.418(16) .
C31B C32B 1.424(16) .
C32B C33B 1.360(18) .
C32B H32B 0.9300 .
C33B C34B 1.389(19) .
C33B H33B 0.9300 .
C34B C35B 1.333(19) .
C34B H34B 0.9300 .
C35B C36B 1.463(16) .
C35B H35B 0.9300 .
C36B C37B 1.405(16) .
C37B C38B 1.394(15) .
C39B C40B 1.365(15) .
C39B C44B 1.393(14) .
C40B O1B 1.361(13) .
C40B C41B 1.414(16) .
C41B C42B 1.390(16) .
C41B O3B 1.400(13) .
C42B O5B 1.369(14) .
C42B C43B 1.412(14) .
C43B C44B 1.393(15) .
C44B H44B 0.9300 .
N1C C5C 1.337(12) .
N1C C1C 1.346(12) .
C1C C2C 1.352(15) .
C1C H1C 0.9300 .
C2C C3C 1.390(16) .
C2C H2C 0.9300 .
C3C C4C 1.402(13) .
C3C H3C 0.9300 .
C4C C5C 1.401(14) .
C4C C18C 1.490(14) .
C5C H5C 0.9300 .
C6C C7C 1.370(16) .
C6C C19C 1.427(15) .
C6C H6C 0.9300 .
C7C C8C 1.414(18) .
C7C H7C 0.9300 .
C8C C9C 1.356(18) .
C8C H8C 0.9300 .
C9C C10C 1.433(15) .
C9C H9C 0.9300 .
C10C C11C 1.380(16) .
C10C C19C 1.430(15) .
C11C C12C 1.419(15) .
C11C C39C 1.485(15) .
C12C C13C 1.396(17) .
C12C C17C 1.456(14) .
C13C C14C 1.407(17) .
C13C H13C 0.9300 .
C14C C15C 1.418(17) .
C14C H14C 0.9300 .
C15C C16C 1.337(16) .
C15C H15C 0.9300 .
C16C C17C 1.415(14) .
C16C H16C 0.9300 .
C17C C18C 1.400(15) .
C18C C19C 1.414(14) .
N2C C24C 1.344(15) .
N2C C20C 1.357(14) .
C20C C21C 1.337(18) .
C20C H20C 0.9300 .
C21C C22C 1.38(2) .
C21C H21C 0.9300 .
C22C C23C 1.441(18) .
C22C H22C 0.9300 .
C23C C24C 1.379(16) .
C23C C37C 1.474(18) .
C24C H24C 0.9300 .
C25C C26C 1.33(2) .
C25C C38C 1.461(17) .
C25C H25C 0.9300 .
C26C C27C 1.35(2) .
C26C H26C 0.9300 .
C27C C28C 1.427(19) .
C27C H27C 0.9300 .
C28C C29C 1.460(19) .
C28C H28C 0.9300 .
C29C C30C 1.407(17) .
C29C C38C 1.46(2) .
C30C C31C 1.399(17) .
C30C C43C 1.457(18) .
C31C C32C 1.428(16) .
C31C C36C 1.443(17) .
C32C C33C 1.351(17) .
C32C H32C 0.9300 .
C33C C34C 1.441(18) .
C33C H33C 0.9300 .
C34C C35C 1.361(17) .
C34C H34C 0.9300 .
C35C C36C 1.409(17) .
C35C H35C 0.9300 .
C36C C37C 1.434(16) .
C37C C38C 1.379(18) .
C39C C40C 1.398(16) .
C39C C44C 1.399(17) .
C40C O1C 1.398(16) .
C40C C41C 1.422(18) .
C41C C42C 1.37(2) .
C41C O3C 1.376(15) .
C42C O5C 1.370(15) .
C42C C43C 1.373(17) .
C43C C44C 1.415(16) .
C44C H44C 0.9300 .
N1D C1D 1.346(12) .
N1D C5D 1.344(12) .
C1D C2D 1.374(15) .
C1D H1D 0.9300 .
C2D C3D 1.385(15) .
C2D H2D 0.9300 .
C3D C4D 1.401(14) .
C3D H3D 0.9300 .
C4D C5D 1.359(14) .
C4D C18D 1.483(13) .
C5D H5D 0.9300 .
C6D C7D 1.377(15) .
C6D C19D 1.441(14) .
C6D H6D 0.9300 .
C7D C8D 1.416(16) .
C7D H7D 0.9300 .
C8D C9D 1.367(14) .
C8D H8D 0.9300 .
C9D C10D 1.440(13) .
C9D H9D 0.9300 .
C10D C19D 1.395(13) .
C10D C11D 1.397(12) .
C11D C12D 1.411(12) .
C11D C39D 1.495(12) .
C12D C13D 1.434(13) .
C12D C17D 1.445(12) .
C13D C14D 1.337(14) .
C13D H13D 0.9300 .
C14D C15D 1.405(15) .
C14D H14D 0.9300 .
C15D C16D 1.340(15) .
C15D H15D 0.9300 .
C16D C17D 1.439(13) .
C16D H16D 0.9300 .
C17D C18D 1.407(13) .
C18D C19D 1.438(13) .
N2D C20D 1.332(15) .
N2D C24D 1.366(12) .
C20D C21D 1.363(17) .
C20D H20D 0.9300 .
C21D C22D 1.356(15) .
C21D H21D 0.9300 .
C22D C23D 1.404(15) .
C22D H22D 0.9300 .
C23D C24D 1.380(14) .
C23D C37D 1.507(13) .
C24D H24D 0.9300 .
C25D C26D 1.367(15) .
C25D C38D 1.410(14) .
C25D H25D 0.9300 .
C26D C27D 1.420(16) .
C26D H26D 0.9300 .
C27D C28D 1.370(16) .
C27D H27D 0.9300 .
C28D C29D 1.428(15) .
C28D H28D 0.9300 .
C29D C30D 1.399(14) .
C29D C38D 1.451(13) .
C30D C31D 1.419(14) .
C30D C43D 1.498(13) .
C31D C36D 1.414(13) .
C31D C32D 1.420(14) .
C32D C33D 1.372(15) .
C32D H32D 0.9300 .
C33D C34D 1.419(15) .
C33D H33D 0.9300 .
C34D C35D 1.339(15) .
C34D H34D 0.9300 .
C35D C36D 1.428(14) .
C35D H35D 0.9300 .
C36D C37D 1.410(14) .
C37D C38D 1.399(14) .
C39D C40D 1.385(12) .
C39D C44D 1.399(12) .
C40D O1D 1.367(11) .
C40D C41D 1.389(12) .
C41D C42D 1.377(13) .
C41D O3D 1.392(10) .
C42D O5D 1.386(11) .
C42D C43D 1.391(13) .
C43D C44D 1.394(13) .
C44D H44D 0.9300 .
O1A C45A 1.455(8) .
C45A C46A 1.488(9) .
C45A H45A 0.9700 .
C45A H45B 0.9700 .
C46A O2A 1.446(8) .
C46A H46A 0.9700 .
C46A H46B 0.9700 .
O2A C47A 1.443(9) .
C47A H47A 0.9600 .
C47A H47B 0.9600 .
C47A H47C 0.9600 .
O3A C48A 1.455(8) .
C48A C49A 1.484(9) .
C48A H48A 0.9700 .
C48A H48B 0.9700 .
C49A O4A 1.451(8) .
C49A H49A 0.9700 .
C49A H49B 0.9700 .
O4A C50A 1.439(9) .
C50A H50A 0.9600 .
C50A H50B 0.9600 .
C50A H50C 0.9600 .
O5A C51A 1.458(8) .
C51A C52A 1.494(9) .
C51A H51A 0.9700 .
C51A H51B 0.9700 .
C52A O6A 1.453(9) .
C52A H52A 0.9700 .
C52A H52B 0.9700 .
O6A C53A 1.439(9) .
C53A H53A 0.9600 .
C53A H53B 0.9600 .
C53A H53C 0.9600 .
O1B C45B 1.461(8) .
C45B C46B 1.489(9) .
C45B H45C 0.9700 .
C45B H45D 0.9700 .
C46B O2B 1.444(8) .
C46B H46C 0.9700 .
C46B H46D 0.9700 .
O2B C47B 1.440(9) .
C47B H47D 0.9600 .
C47B H47E 0.9600 .
C47B H47F 0.9600 .
O3B C48B 1.456(8) .
C48B C49B 1.487(9) .
C48B H48C 0.9700 .
C48B H48D 0.9700 .
C49B O4B 1.446(9) .
C49B H49C 0.9700 .
C49B H49D 0.9700 .
O4B C50B 1.449(9) .
C50B H50D 0.9600 .
C50B H50E 0.9600 .
C50B H50F 0.9600 .
O5B C51B 1.456(8) .
C51B C52B 1.481(9) .
C51B H51C 0.9700 .
C51B H51D 0.9700 .
C52B O6B 1.443(9) .
C52B H52C 0.9700 .
C52B H52D 0.9700 .
O6B C53B 1.445(9) .
O1C C45C 1.461(8) .
C45C C46C 1.490(9) .
C45C H45E 0.9700 .
C45C H45F 0.9700 .
C46C O2C 1.443(9) .
C46C H46E 0.9700 .
C46C H46F 0.9700 .
O2C C47C 1.452(9) .
C47C H47G 0.9600 .
C47C H47H 0.9600 .
C47C H47I 0.9600 .
O3C C48C 1.452(8) .
C48C C49C 1.481(9) .
C48C H48E 0.9700 .
C48C H48F 0.9700 .
C49C O4C 1.449(9) .
C49C H49E 0.9700 .
C49C H49F 0.9700 .
O4C C50C 1.454(9) .
C50C H50G 0.9600 .
C50C H50H 0.9600 .
C50C H50I 0.9600 .
O5C C51C 1.457(8) .
C51C C52C 1.488(9) .
C51C H51E 0.9700 .
C51C H51F 0.9700 .
C52C O6C 1.455(9) .
C52C H52E 0.9700 .
C52C H52F 0.9700 .
O6C C53C 1.443(9) .
C53C H53G 0.9600 .
C53C H53H 0.9600 .
C53C H53I 0.9600 .
O1D C45D 1.458(7) .
C45D C46D 1.483(9) .
C45D H45G 0.9700 .
C45D H45H 0.9700 .
C46D O2D 1.451(9) .
C46D H46G 0.9700 .
C46D H46H 0.9700 .
O2D C47D 1.447(9) .
C47D H47J 0.9600 .
C47D H47K 0.9600 .
C47D H47L 0.9600 .
O3D C48D 1.452(7) .
C48D C49D 1.488(8) .
C48D H48G 0.9700 .
C48D H48H 0.9700 .
C49D O4D 1.447(8) .
C49D H49G 0.9700 .
C49D H49H 0.9700 .
O4D C50D 1.437(8) .
C50D H50J 0.9600 .
C50D H50K 0.9600 .
C50D H50L 0.9600 .
O5D C51D 1.459(7) .
C51D C52D 1.490(9) .
C51D H51G 0.9700 .
C51D H51H 0.9700 .
C52D O6D 1.448(8) .
C52D H52G 0.9700 .
C52D H52H 0.9700 .
O6D C53D 1.445(9) .
C53D H53J 0.9600 .
C53D H53K 0.9600 .
C53D H53L 0.9600 .
S1A S8A 1.997(9) .
S1A S2A 2.062(6) .
S2A S3A 2.039(7) .
S3A S4A 2.054(7) .
S4A S5A 2.001(8) .
S5A S6A 2.060(9) .
S6A S7A 2.029(10) .
S7A S8A 2.047(8) .
S1B S8B 2.053(7) .
S1B S2B 2.070(6) .
S2B S3B 2.045(6) .
S3B S4B 2.058(7) .
S4B S5B 1.997(9) .
S5B S6B 2.047(8) .
S6B S7B 1.960(10) .
S7B S8B 2.068(7) .
