#------------------------------------------------------------------------------
#$Date: 2025-07-06 20:14:53 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300991 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/80/7718034.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_7718034
loop_
_publ_author_name
'Jin, Qi-Qi'
'Duan, Xiao-Fang'
'Yan, Dan-Ni'
'Yin, Fan'
'Li, Chen-Chen'
'Zhou, Li-Peng'
'Cai, Li-Xuan'
'Sun, Qing-Fu'
_publ_section_title
;
 A stimuli-responsive dimeric capsule built from an acridine-based
 metallacycle for ratiometric fluorescence sensing of TNP.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4998
_journal_page_last               5005
_journal_paper_doi               10.1039/d4dt03334e
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C70 H74 N18 O12 Pd2'
_chemical_formula_weight         1572.27
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-11-21 deposited with the CCDC.	2025-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                115.380(2)
_cell_angle_beta                 95.0270(10)
_cell_angle_gamma                104.8230(10)
_cell_formula_units_Z            2
_cell_length_a                   17.1274(2)
_cell_length_b                   17.2676(3)
_cell_length_c                   19.2750(3)
_cell_measurement_reflns_used    36959
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.1850
_cell_measurement_theta_min      2.1350
_cell_volume                     4850.30(16)
_computing_cell_refinement       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.804
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.804
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            78239
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.804
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.342
_diffrn_reflns_theta_min         1.537
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.425
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.077
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.943
_refine_diff_density_min         -1.019
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     927
_refine_ls_number_reflns         19463
_refine_ls_number_restraints     1694
_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0592
_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          0.2113
_refine_ls_wR_factor_ref         0.2256
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15546
_reflns_number_total             19463
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03334e2.cif
_cod_data_source_block           jqq-230318_auto_sq
_cod_depositor_comments          'Adding full bibliography for 7718034.cif.'
_cod_original_cell_volume        4850.30(15)
_cod_database_code               7718034
_shelx_shelxl_version_number     2019/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Pd01 Pd 0.80911(2) 0.87651(2) 0.76754(2) 0.02341(11) Uani 1 1 d . U . . .
Pd02 Pd 0.68702(2) 0.15171(2) 0.20668(2) 0.02479(11) Uani 1 1 d . U . . .
O003 O 1.0367(2) 0.9154(2) 0.7698(2) 0.0495(9) Uani 1 1 d . U . . .
N005 N 0.7765(2) 0.7451(2) 0.74620(18) 0.0245(7) Uani 1 1 d . U . . .
N006 N 0.7673(2) 0.8299(2) 0.64989(19) 0.0264(7) Uani 1 1 d . U . . .
N007 N 0.5834(2) 0.6274(2) 0.31787(19) 0.0305(7) Uani 1 1 d . U . . .
N008 N 0.67461(19) 0.7640(2) 0.53703(19) 0.0289(7) Uani 1 1 d . U . . .
N009 N 0.6845(2) 0.2439(2) 0.44461(19) 0.0313(7) Uani 1 1 d . U . . .
N00A N 0.6930(2) 0.2772(2) 0.22314(19) 0.0270(7) Uani 1 1 d . U . . .
N00B N 0.6991(2) 0.6086(2) 0.7221(2) 0.0319(7) Uani 1 1 d . U . . .
N00C N 0.6439(2) 0.3608(2) 0.6669(2) 0.0311(7) Uani 1 1 d . U . . .
N00D N 0.70942(19) 0.1992(2) 0.32489(19) 0.0253(7) Uani 1 1 d . U . . .
N00E N 0.6774(2) 0.0216(2) 0.1864(2) 0.0312(7) Uani 1 1 d . U . . .
N00F N 0.6611(2) 0.0979(3) 0.0863(2) 0.0321(8) Uani 1 1 d . U . . .
N00G N 1.0801(2) 0.9215(3) 0.8274(2) 0.0433(10) Uani 1 1 d . U . . .
N00H N 0.8479(2) 0.9242(3) 0.8870(2) 0.0339(8) Uani 1 1 d . U . . .
N00I N 0.6528(2) 0.3974(2) 0.2488(2) 0.0320(7) Uani 1 1 d . U . . .
O00J O 1.1044(2) 0.8569(3) 0.8205(3) 0.0659(11) Uani 1 1 d . U . . .
O00K O 0.5004(2) -0.1354(3) 0.7822(2) 0.0554(10) Uani 1 1 d . U . . .
C00L C 0.6519(2) 0.2050(3) 0.3667(2) 0.0295(8) Uani 1 1 d . U . . .
H00L H 0.594151 0.184152 0.344321 0.035 Uiso 1 1 calc R U . . .
C00M C 0.7765(2) 0.6021(3) 0.7082(2) 0.0288(8) Uani 1 1 d . U . . .
O00N O 0.6212(2) -0.1482(3) 0.7700(2) 0.0565(10) Uani 1 1 d . U . . .
C00O C 0.8244(2) 0.6887(3) 0.7230(2) 0.0245(7) Uani 1 1 d . U . . .
C00P C 0.8069(2) 0.5295(3) 0.6833(3) 0.0328(9) Uani 1 1 d . U . . .
H00P H 0.773868 0.470556 0.672446 0.039 Uiso 1 1 calc R U . . .
C00Q C 0.6463(3) 0.4113(3) 0.7442(2) 0.0354(9) Uani 1 1 d . U . . .
C00R C 0.7701(3) 0.2675(3) 0.4549(2) 0.0309(9) Uani 1 1 d . U . . .
C00S C 0.7034(2) 0.6950(3) 0.7442(2) 0.0298(9) Uani 1 1 d . U . . .
H00S H 0.658587 0.717314 0.756997 0.036 Uiso 1 1 calc R U . . .
C00T C 0.5740(3) 0.7096(3) 0.3467(2) 0.0339(9) Uani 1 1 d . U . . .
C00U C 0.7517(2) 0.7694(3) 0.5185(2) 0.0306(8) Uani 1 1 d . U . . .
O00W O 0.4395(3) 0.2783(4) 1.1573(3) 0.0817(13) Uani 1 1 d . U . . .
C00X C 0.6348(3) -0.0029(3) 0.0530(2) 0.0417(11) Uani 1 1 d . U . . .
H00A H 0.642595 -0.030611 -0.001564 0.050 Uiso 1 1 calc R U . . .
H00B H 0.575336 -0.026817 0.051733 0.050 Uiso 1 1 calc R U . . .
C00Y C 0.5920(2) 0.7181(3) 0.4824(2) 0.0309(9) Uani 1 1 d . U . . .
H00C H 0.548778 0.720846 0.513452 0.037 Uiso 1 1 calc R U . . .
H00D H 0.585517 0.653398 0.449300 0.037 Uiso 1 1 calc R U . . .
C00Z C 0.8097(2) 0.8101(3) 0.5902(2) 0.0293(8) Uani 1 1 d . U . . .
C010 C 0.5785(3) 0.7594(3) 0.4296(3) 0.0368(9) Uani 1 1 d . U . . .
C011 C 0.6878(2) 0.8010(3) 0.6158(2) 0.0269(8) Uani 1 1 d . U . . .
H011 H 0.644924 0.805895 0.643970 0.032 Uiso 1 1 calc R U . . .
C012 C 0.5798(3) 0.5807(3) 0.2402(2) 0.0342(9) Uani 1 1 d . U . . .
C013 C 0.9368(2) 0.6350(3) 0.6912(2) 0.0295(8) Uani 1 1 d . U . . .
H013 H 0.992634 0.644960 0.685781 0.035 Uiso 1 1 calc R U . . .
C014 C 0.6263(2) 0.5339(3) 0.7116(3) 0.0387(10) Uani 1 1 d . U . . .
H01A H 0.614517 0.483352 0.657638 0.046 Uiso 1 1 calc R U . . .
H01B H 0.577618 0.555095 0.717134 0.046 Uiso 1 1 calc R U . . .
C015 C 0.6382(3) 0.4996(3) 0.7697(3) 0.0374(10) Uani 1 1 d . U . . .
C016 C 0.5485(3) 0.8369(3) 0.3336(3) 0.0487(12) Uani 1 1 d . U . . .
H016 H 0.538791 0.864370 0.301653 0.058 Uiso 1 1 calc R U . . .
C017 C 0.6582(3) 0.1422(3) 0.5355(3) 0.0474(11) Uani 1 1 d . U . . .
H017 H 0.656395 0.107224 0.481271 0.057 Uiso 1 1 calc R U . . .
C018 C 0.6558(3) 0.3781(3) 0.8007(3) 0.0457(11) Uani 1 1 d . U . . .
C019 C 0.5595(3) 0.7503(3) 0.2978(3) 0.0438(11) Uani 1 1 d . U . . .
C01A C 0.8449(3) 0.3554(3) 0.2348(3) 0.0402(10) Uani 1 1 d . U . . .
H01C H 0.862793 0.304361 0.223113 0.048 Uiso 1 1 calc R U . . .
C01B C 0.6522(2) 0.2792(3) 0.6434(2) 0.0320(9) Uani 1 1 d . U . . .
C01C C 0.9066(2) 0.7068(3) 0.7147(2) 0.0274(8) Uani 1 1 d . U . . .
H01D H 0.939675 0.765410 0.724694 0.033 Uiso 1 1 calc R U . . .
O01D O 1.1000(2) 0.9920(4) 0.8908(2) 0.0916(18) Uani 1 1 d . U . . .
C01E C 0.6383(3) 0.2666(4) 0.5062(2) 0.0402(10) Uani 1 1 d . U . . .
H01E H 0.578532 0.244566 0.481510 0.048 Uiso 1 1 calc R U . . .
H01F H 0.655554 0.333402 0.537841 0.048 Uiso 1 1 calc R U . . .
C01F C 0.7852(2) 0.2389(3) 0.3791(2) 0.0275(8) Uani 1 1 d . U . . .
C01G C 0.6296(3) 0.3104(3) 0.2324(2) 0.0321(9) Uani 1 1 d . U . . .
H01G H 0.574605 0.275867 0.227752 0.039 Uiso 1 1 calc R U . . .
C01H C 0.8885(2) 0.5483(3) 0.6751(3) 0.0332(9) Uani 1 1 d . U . . .
H01H H 0.911940 0.500826 0.658144 0.040 Uiso 1 1 calc R U . . .
C01I C 0.6511(3) 0.2263(3) 0.5607(3) 0.0355(9) Uani 1 1 d . U . . .
C01J C 0.7619(2) 0.3500(3) 0.2366(2) 0.0300(8) Uani 1 1 d . U . . .
O01K O 0.4742(3) 0.2172(3) 1.0429(3) 0.0805(13) Uani 1 1 d . U . . .
N1 N 0.8416(2) 1.0108(3) 0.7933(2) 0.0389(9) Uani 1 1 d . U . . .
C01L C 0.8944(2) 0.8243(3) 0.5927(3) 0.0343(9) Uani 1 1 d . U . . .
H01L H 0.934458 0.853265 0.641117 0.041 Uiso 1 1 calc R U . . .
C01M C 0.5570(3) 0.7013(4) 0.2179(3) 0.0471(11) Uani 1 1 d . U . . .
H01M H 0.548376 0.726572 0.183857 0.056 Uiso 1 1 calc R U . . .
C01N C 0.6630(3) 0.2409(3) 0.6950(3) 0.0432(11) Uani 1 1 d . U . . .
C01O C 0.8343(3) 0.3112(3) 0.5215(3) 0.0385(10) Uani 1 1 d . U . . .
H01O H 0.823820 0.331719 0.572914 0.046 Uiso 1 1 calc R U . . .
C01P C 0.5892(3) 0.4925(3) 0.2120(3) 0.0383(10) Uani 1 1 d . U . . .
C01Q C 0.6006(3) 0.4562(3) 0.2694(3) 0.0376(10) Uani 1 1 d . U . . .
H01I H 0.626335 0.507797 0.322769 0.045 Uiso 1 1 calc R U . . .
H01J H 0.545623 0.421440 0.270888 0.045 Uiso 1 1 calc R U . . .
C01R C 0.6862(3) -0.0266(3) 0.1037(2) 0.0375(10) Uani 1 1 d . U . . .
H01K H 0.666725 -0.092917 0.084635 0.045 Uiso 1 1 calc R U . . .
H01N H 0.745072 -0.007712 0.101218 0.045 Uiso 1 1 calc R U . . .
C01S C 0.7749(3) 0.7380(3) 0.4454(3) 0.0402(10) Uani 1 1 d . U . . .
H01S H 0.735107 0.709286 0.396858 0.048 Uiso 1 1 calc R U . . .
C01T C 0.5671(3) 0.8421(3) 0.4596(3) 0.0453(11) Uani 1 1 d . U . . .
H01T H 0.569887 0.873821 0.514493 0.054 Uiso 1 1 calc R U . . .
C01U C 0.9139(3) 0.3236(3) 0.5101(3) 0.0436(11) Uani 1 1 d . U . . .
H01U H 0.959197 0.352981 0.554541 0.052 Uiso 1 1 calc R U . . .
C01V C 0.7411(3) 0.0153(3) 0.2389(3) 0.0381(10) Uani 1 1 d . U . . .
H01P H 0.796279 0.042439 0.233229 0.057 Uiso 1 1 calc R U . . .
H01Q H 0.732249 -0.048592 0.224516 0.057 Uiso 1 1 calc R U . . .
H01R H 0.736996 0.047718 0.293691 0.057 Uiso 1 1 calc R U . . .
C01W C 0.5943(3) -0.0216(4) 0.1952(3) 0.0457(12) Uani 1 1 d . U . . .
H01V H 0.591682 0.007249 0.250745 0.069 Uiso 1 1 calc R U . . .
H01W H 0.585131 -0.086336 0.176769 0.069 Uiso 1 1 calc R U . . .
H01X H 0.551423 -0.014165 0.163719 0.069 Uiso 1 1 calc R U . . .
C01X C 0.5670(3) 0.6161(4) 0.1868(3) 0.0454(11) Uani 1 1 d . U . . .
C01Y C 0.5860(3) 0.4437(4) 0.1323(3) 0.0500(12) Uani 1 1 d . U . . .
H01Y H 0.591793 0.385245 0.112757 0.060 Uiso 1 1 calc R U . . .
C01Z C 0.8662(2) 0.2501(3) 0.3675(2) 0.0323(9) Uani 1 1 d . U . . .
H01Z H 0.876925 0.228638 0.316199 0.039 Uiso 1 1 calc R U . . .
C020 C 0.6681(3) 0.1055(3) 0.5866(3) 0.0545(13) Uani 1 1 d . U . . .
H020 H 0.673120 0.046634 0.566248 0.065 Uiso 1 1 calc R U . . .
C021 C 0.9058(3) 0.8838(4) 0.9091(3) 0.0435(11) Uani 1 1 d . U . . .
H02A H 0.878057 0.818667 0.888593 0.065 Uiso 1 1 calc R U . . .
H02B H 0.923383 0.912721 0.966705 0.065 Uiso 1 1 calc R U . . .
H02C H 0.954500 0.893370 0.886810 0.065 Uiso 1 1 calc R U . . .
C022 C 0.5920(3) 0.1219(4) 0.0556(3) 0.0448(12) Uani 1 1 d . U . . .
H02D H 0.543973 0.107171 0.077225 0.067 Uiso 1 1 calc R U . . .
H02E H 0.576407 0.087328 -0.002102 0.067 Uiso 1 1 calc R U . . .
H02F H 0.610605 0.186949 0.071475 0.067 Uiso 1 1 calc R U . . .
C024 C 0.9294(3) 0.2937(3) 0.4341(3) 0.0429(11) Uani 1 1 d . U . . .
H024 H 0.985172 0.303794 0.428435 0.052 Uiso 1 1 calc R U . . .
C025 C 0.7372(3) 0.4259(3) 0.2530(3) 0.0350(9) Uani 1 1 d . U . . .
C026 C 0.7355(3) 0.1315(4) 0.0599(3) 0.0398(11) Uani 1 1 d . U . . .
H02G H 0.751738 0.197599 0.082462 0.060 Uiso 1 1 calc R U . . .
H02H H 0.722727 0.104019 0.002257 0.060 Uiso 1 1 calc R U . . .
H02I H 0.781199 0.114978 0.077615 0.060 Uiso 1 1 calc R U . . .
C027 C 0.6411(3) 0.5518(4) 0.8483(3) 0.0523(13) Uani 1 1 d . U . . .
H027 H 0.636413 0.610528 0.866042 0.063 Uiso 1 1 calc R U . . .
C028 C 0.5647(4) 0.5610(4) 0.1049(3) 0.0577(14) Uani 1 1 d . U . . .
H028 H 0.556287 0.582760 0.068135 0.069 Uiso 1 1 calc R U . . .
C029 C 0.6643(3) 0.2925(4) 0.7751(3) 0.0492(12) Uani 1 1 d . U . . .
H029 H 0.670869 0.269311 0.811117 0.059 Uiso 1 1 calc R U . . .
C02A C 0.8574(3) 0.7510(4) 0.4478(3) 0.0486(12) Uani 1 1 d . U . . .
H02J H 0.875696 0.731288 0.399850 0.058 Uiso 1 1 calc R U . . .
C02B C 0.5514(3) 0.8815(3) 0.4120(3) 0.0482(12) Uani 1 1 d . U . . .
H02K H 0.542831 0.938649 0.434266 0.058 Uiso 1 1 calc R U . . .
C02C C 0.9163(3) 0.7933(4) 0.5204(3) 0.0438(11) Uani 1 1 d . U . . .
H02L H 0.973051 0.800873 0.519482 0.053 Uiso 1 1 calc R U . . .
C02D C 0.6706(3) 0.1520(3) 0.6643(3) 0.0500(12) Uani 1 1 d . U . . .
H02M H 0.677267 0.126104 0.698122 0.060 Uiso 1 1 calc R U . . .
O02E O 0.4729(3) -0.0441(4) 0.6314(3) 0.0815(13) Uani 1 1 d . U . . .
C02G C 0.5745(4) 0.4785(4) 0.0800(3) 0.0586(14) Uani 1 1 d . U . . .
H02N H 0.573431 0.443543 0.025906 0.070 Uiso 1 1 calc R U . . .
N02H N 0.5351(3) -0.0297(4) 0.6693(3) 0.0696(15) Uani 1 1 d . U . . .
N02I N 0.4235(3) 0.2450(4) 1.0847(4) 0.0771(16) Uani 1 1 d . U . . .
C02J C 0.7742(3) 0.9047(5) 0.9204(3) 0.0654(18) Uani 1 1 d . U . . .
H02O H 0.731318 0.924077 0.901835 0.098 Uiso 1 1 calc R U . . .
H02P H 0.790525 0.937859 0.978097 0.098 Uiso 1 1 calc R U . . .
H02Q H 0.752308 0.839518 0.903170 0.098 Uiso 1 1 calc R U . . .
O02K O 0.6130(4) -0.0260(5) 0.8667(3) 0.119(2) Uani 1 1 d . U . . .
C02L C 0.7753(3) 1.0328(4) 0.7569(4) 0.0586(15) Uani 1 1 d . U . . .
H02R H 0.771398 1.007144 0.699975 0.088 Uiso 1 1 calc R U . . .
H02S H 0.788947 1.098711 0.780203 0.088 Uiso 1 1 calc R U . . .
H02T H 0.722084 1.006811 0.766687 0.088 Uiso 1 1 calc R U . . .
C02M C 0.8939(4) 1.0231(4) 0.9203(3) 0.0589(14) Uani 1 1 d . U . . .
H02U H 0.895759 1.054396 0.977402 0.071 Uiso 1 1 calc R U . . .
H02V H 0.951583 1.031893 0.913428 0.071 Uiso 1 1 calc R U . . .
C02N C 0.7922(3) 0.5101(3) 0.2695(3) 0.0445(11) Uani 1 1 d . U . . .
H02W H 0.774977 0.561485 0.280987 0.053 Uiso 1 1 calc R U . . .
N02O N 0.5758(3) -0.1098(5) 0.8017(4) 0.0688(14) Uani 1 1 d . U . . .
C02P C 0.8531(5) 1.0617(4) 0.8804(4) 0.0745(18) Uani 1 1 d . U . . .
H02X H 0.886676 1.125787 0.899351 0.089 Uiso 1 1 calc R U . . .
H02Y H 0.798306 1.060447 0.893576 0.089 Uiso 1 1 calc R U . . .
C02Q C 0.8995(3) 0.4391(4) 0.2509(3) 0.0512(12) Uani 1 1 d . U . . .
H02Z H 0.956047 0.445045 0.249952 0.061 Uiso 1 1 calc R U . . .
C02R C 0.6513(4) 0.5179(4) 0.9035(3) 0.0608(15) Uani 1 1 d . U . . .
H02 H 0.654351 0.555154 0.957603 0.073 Uiso 1 1 calc R U . . .
O02S O 0.3562(3) 0.2399(4) 1.0490(4) 0.131(3) Uani 1 1 d . U . . .
C02U C 0.6566(4) 0.4342(4) 0.8802(3) 0.0600(14) Uani 1 1 d . U . . .
H1 H 0.660899 0.412508 0.917588 0.072 Uiso 1 1 calc R U . . .
O02V O 0.5874(5) -0.0621(6) 0.6566(4) 0.153(3) Uani 1 1 d . U . . .
C02W C 0.9175(3) 1.0373(4) 0.7664(4) 0.0630(16) Uani 1 1 d . U . . .
H2 H 0.961937 1.023424 0.789428 0.094 Uiso 1 1 calc R U . . .
H H 0.934489 1.102534 0.783187 0.094 Uiso 1 1 calc R U . . .
HA H 0.906246 1.003691 0.708801 0.094 Uiso 1 1 calc R U . . .
C02X C 0.8742(3) 0.5134(4) 0.2681(3) 0.0520(13) Uani 1 1 d . U . . .
H3 H 0.914240 0.569254 0.279422 0.062 Uiso 1 1 calc R U . . .
O02Z O 0.5598(4) 0.0481(5) 0.7363(4) 0.147(3) 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 0.0033 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'
O O 0.0106 0.0060 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N005 Pd01 N006 88.00(13) . . ?
N005 Pd01 N1 177.88(13) . . ?
N006 Pd01 N1 93.92(15) . . ?
N005 Pd01 N00H 92.19(14) . . ?
N006 Pd01 N00H 178.25(12) . . ?
N1 Pd01 N00H 85.86(16) . . ?
N00D Pd02 N00A 89.35(13) . . ?
N00D Pd02 N00F 177.36(14) . . ?
N00A Pd02 N00F 92.88(14) . . ?
N00D Pd02 N00E 92.22(14) . . ?
N00A Pd02 N00E 177.95(13) . . ?
N00F Pd02 N00E 85.51(14) . . ?
C00S N005 C00O 106.7(3) . . ?
C00S N005 Pd01 126.6(3) . . ?
C00O N005 Pd01 126.4(3) . . ?
C011 N006 C00Z 106.8(3) . . ?
C011 N006 Pd01 123.0(3) . . ?
C00Z N006 Pd01 129.6(3) . . ?
C00T N007 C012 119.5(3) . . ?
C011 N008 C00U 106.8(3) . . ?
C011 N008 C00Y 124.9(3) . . ?
C00U N008 C00Y 128.0(3) . . ?
C00L N009 C00R 107.4(3) . . ?
C00L N009 C01E 125.5(3) . . ?
C00R N009 C01E 126.8(3) . . ?
C01G N00A C01J 105.2(3) . . ?
C01G N00A Pd02 125.0(3) . . ?
C01J N00A Pd02 129.4(3) . . ?
C00S N00B C00M 106.8(3) . . ?
C00S N00B C014 127.0(3) . . ?
C00M N00B C014 126.2(3) . . ?
C01B N00C C00Q 118.5(4) . . ?
C00L N00D C01F 106.1(3) . . ?
C00L N00D Pd02 124.7(3) . . ?
C01F N00D Pd02 128.9(3) . . ?
C01V N00E C01W 108.3(4) . . ?
C01V N00E C01R 108.4(3) . . ?
C01W N00E C01R 110.7(4) . . ?
C01V N00E Pd02 115.2(3) . . ?
C01W N00E Pd02 108.7(3) . . ?
C01R N00E Pd02 105.5(3) . . ?
C026 N00F C00X 110.8(3) . . ?
C026 N00F C022 107.6(4) . . ?
C00X N00F C022 108.3(4) . . ?
C026 N00F Pd02 110.3(3) . . ?
C00X N00F Pd02 107.0(3) . . ?
C022 N00F Pd02 112.8(3) . . ?
O003 N00G O01D 119.5(5) . . ?
O003 N00G O00J 119.3(4) . . ?
O01D N00G O00J 121.2(5) . . ?
C021 N00H C02J 106.9(4) . . ?
C021 N00H C02M 106.7(4) . . ?
C02J N00H C02M 113.4(4) . . ?
C021 N00H Pd01 115.0(3) . . ?
C02J N00H Pd01 109.1(3) . . ?
C02M N00H Pd01 105.8(3) . . ?
C01G N00I C025 108.0(3) . . ?
C01G N00I C01Q 126.0(4) . . ?
C025 N00I C01Q 125.5(4) . . ?
N00D C00L N009 112.2(4) . . ?
N00D C00L H00L 123.9 . . ?
N009 C00L H00L 123.9 . . ?
C00P C00M N00B 132.0(4) . . ?
C00P C00M C00O 122.2(3) . . ?
N00B C00M C00O 105.8(3) . . ?
N005 C00O C00M 108.1(3) . . ?
N005 C00O C01C 130.7(4) . . ?
C00M C00O C01C 121.2(3) . . ?
C01H C00P C00M 116.1(4) . . ?
C01H C00P H00P 122.0 . . ?
C00M C00P H00P 122.0 . . ?
N00C C00Q C015 118.5(4) . . ?
N00C C00Q C018 121.8(4) . . ?
C015 C00Q C018 119.6(4) . . ?
C01O C00R N009 132.6(4) . . ?
C01O C00R C01F 121.6(4) . . ?
N009 C00R C01F 105.8(3) . . ?
N005 C00S N00B 112.5(3) . . ?
N005 C00S H00S 123.7 . . ?
N00B C00S H00S 123.7 . . ?
N007 C00T C019 122.5(4) . . ?
N007 C00T C010 119.3(4) . . ?
C019 C00T C010 118.2(4) . . ?
N008 C00U C00Z 106.3(3) . . ?
N008 C00U C01S 131.6(4) . . ?
C00Z C00U C01S 122.0(4) . . ?
N00F C00X C01R 109.1(3) . . ?
N00F C00X H00A 109.9 . . ?
C01R C00X H00A 109.9 . . ?
N00F C00X H00B 109.9 . . ?
C01R C00X H00B 109.9 . . ?
H00A C00X H00B 108.3 . . ?
N008 C00Y C010 113.1(4) . . ?
N008 C00Y H00C 109.0 . . ?
C010 C00Y H00C 109.0 . . ?
N008 C00Y H00D 109.0 . . ?
C010 C00Y H00D 109.0 . . ?
H00C C00Y H00D 107.8 . . ?
N006 C00Z C00U 107.8(3) . . ?
N006 C00Z C01L 130.9(4) . . ?
C00U C00Z C01L 121.3(4) . . ?
C01T C010 C00T 120.1(4) . . ?
C01T C010 C00Y 120.2(4) . . ?
C00T C010 C00Y 119.6(4) . . ?
N006 C011 N008 112.3(3) . . ?
N006 C011 H011 123.9 . . ?
N008 C011 H011 123.9 . . ?
N007 C012 C01X 122.3(4) . . ?
N007 C012 C01P 117.4(4) . . ?
C01X C012 C01P 120.3(4) . . ?
C01C C013 C01H 122.4(4) . . ?
C01C C013 H013 118.8 . . ?
C01H C013 H013 118.8 . . ?
N00B C014 C015 112.9(4) . . ?
N00B C014 H01A 109.0 . . ?
C015 C014 H01A 109.0 . . ?
N00B C014 H01B 109.0 . . ?
C015 C014 H01B 109.0 . . ?
H01A C014 H01B 107.8 . . ?
C027 C015 C00Q 119.0(5) . . ?
C027 C015 C014 120.7(5) . . ?
C00Q C015 C014 120.3(4) . . ?
C02B C016 C019 121.9(4) . . ?
C02B C016 H016 119.0 . . ?
C019 C016 H016 119.0 . . ?
C01I C017 C020 122.5(5) . . ?
C01I C017 H017 118.8 . . ?
C020 C017 H017 118.8 . . ?
C029 C018 C02U 122.5(5) . . ?
C029 C018 C00Q 118.9(4) . . ?
C02U C018 C00Q 118.6(5) . . ?
C01M C019 C016 124.5(4) . . ?
C01M C019 C00T 117.0(4) . . ?
C016 C019 C00T 118.4(4) . . ?
C02Q C01A C01J 116.8(4) . . ?
C02Q C01A H01C 121.6 . . ?
C01J C01A H01C 121.6 . . ?
N00C C01B C01N 123.9(4) . . ?
N00C C01B C01I 118.1(4) . . ?
C01N C01B C01I 118.0(4) . . ?
C013 C01C C00O 116.4(4) . . ?
C013 C01C H01D 121.8 . . ?
C00O C01C H01D 121.8 . . ?
N009 C01E C01I 113.1(4) . . ?
N009 C01E H01E 108.9 . . ?
C01I C01E H01E 108.9 . . ?
N009 C01E H01F 108.9 . . ?
C01I C01E H01F 108.9 . . ?
H01E C01E H01F 107.8 . . ?
N00D C01F C00R 108.4(3) . . ?
N00D C01F C01Z 130.6(4) . . ?
C00R C01F C01Z 121.0(4) . . ?
N00I C01G N00A 112.2(4) . . ?
N00I C01G H01G 123.9 . . ?
N00A C01G H01G 123.9 . . ?
C00P C01H C013 121.8(4) . . ?
C00P C01H H01H 119.1 . . ?
C013 C01H H01H 119.1 . . ?
C017 C01I C01B 118.8(4) . . ?
C017 C01I C01E 123.4(4) . . ?
C01B C01I C01E 117.7(4) . . ?
C025 C01J N00A 108.9(3) . . ?
C025 C01J C01A 120.3(4) . . ?
N00A C01J C01A 130.7(4) . . ?
C02W N1 C02P 112.6(5) . . ?
C02W N1 C02L 107.9(4) . . ?
C02P N1 C02L 107.2(4) . . ?
C02W N1 Pd01 110.8(3) . . ?
C02P N1 Pd01 105.0(3) . . ?
C02L N1 Pd01 113.3(3) . . ?
C02C C01L C00Z 116.0(4) . . ?
C02C C01L H01L 122.0 . . ?
C00Z C01L H01L 122.0 . . ?
C019 C01M C01X 121.3(4) . . ?
C019 C01M H01M 119.3 . . ?
C01X C01M H01M 119.3 . . ?
C029 C01N C01B 117.8(4) . . ?
C029 C01N C02D 122.1(4) . . ?
C01B C01N C02D 120.0(4) . . ?
C01U C01O C00R 117.3(4) . . ?
C01U C01O H01O 121.3 . . ?
C00R C01O H01O 121.3 . . ?
C01Y C01P C012 118.2(4) . . ?
C01Y C01P C01Q 122.7(4) . . ?
C012 C01P C01Q 119.1(4) . . ?
N00I C01Q C01P 112.8(3) . . ?
N00I C01Q H01I 109.0 . . ?
C01P C01Q H01I 109.0 . . ?
N00I C01Q H01J 109.0 . . ?
C01P C01Q H01J 109.0 . . ?
H01I C01Q H01J 107.8 . . ?
N00E C01R C00X 108.2(3) . . ?
N00E C01R H01K 110.1 . . ?
C00X C01R H01K 110.1 . . ?
N00E C01R H01N 110.1 . . ?
C00X C01R H01N 110.1 . . ?
H01K C01R H01N 108.4 . . ?
C02A C01S C00U 116.7(4) . . ?
C02A C01S H01S 121.6 . . ?
C00U C01S H01S 121.6 . . ?
C010 C01T C02B 122.0(5) . . ?
C010 C01T H01T 119.0 . . ?
C02B C01T H01T 119.0 . . ?
C01O C01U C024 121.3(4) . . ?
C01O C01U H01U 119.3 . . ?
C024 C01U H01U 119.3 . . ?
N00E C01V H01P 109.5 . . ?
N00E C01V H01Q 109.5 . . ?
H01P C01V H01Q 109.5 . . ?
N00E C01V H01R 109.5 . . ?
H01P C01V H01R 109.5 . . ?
H01Q C01V H01R 109.5 . . ?
N00E C01W H01V 109.5 . . ?
N00E C01W H01W 109.5 . . ?
H01V C01W H01W 109.5 . . ?
N00E C01W H01X 109.5 . . ?
H01V C01W H01X 109.5 . . ?
H01W C01W H01X 109.5 . . ?
C01M C01X C012 117.3(4) . . ?
C01M C01X C028 124.7(5) . . ?
C012 C01X C028 117.9(5) . . ?
C01P C01Y C02G 121.7(5) . . ?
C01P C01Y H01Y 119.2 . . ?
C02G C01Y H01Y 119.2 . . ?
C024 C01Z C01F 116.8(4) . . ?
C024 C01Z H01Z 121.6 . . ?
C01F C01Z H01Z 121.6 . . ?
C02D C020 C017 121.3(5) . . ?
C02D C020 H020 119.3 . . ?
C017 C020 H020 119.3 . . ?
N00H C021 H02A 109.5 . . ?
N00H C021 H02B 109.5 . . ?
H02A C021 H02B 109.5 . . ?
N00H C021 H02C 109.5 . . ?
H02A C021 H02C 109.5 . . ?
H02B C021 H02C 109.5 . . ?
N00F C022 H02D 109.5 . . ?
N00F C022 H02E 109.5 . . ?
H02D C022 H02E 109.5 . . ?
N00F C022 H02F 109.5 . . ?
H02D C022 H02F 109.5 . . ?
H02E C022 H02F 109.5 . . ?
C01Z C024 C01U 121.9(4) . . ?
C01Z C024 H024 119.1 . . ?
C01U C024 H024 119.1 . . ?
N00I C025 C01J 105.7(4) . . ?
N00I C025 C02N 131.5(4) . . ?
C01J C025 C02N 122.8(4) . . ?
N00F C026 H02G 109.5 . . ?
N00F C026 H02H 109.5 . . ?
H02G C026 H02H 109.5 . . ?
N00F C026 H02I 109.5 . . ?
H02G C026 H02I 109.5 . . ?
H02H C026 H02I 109.5 . . ?
C015 C027 C02R 120.4(5) . . ?
C015 C027 H027 119.8 . . ?
C02R C027 H027 119.8 . . ?
C02G C028 C01X 120.6(5) . . ?
C02G C028 H028 119.7 . . ?
C01X C028 H028 119.7 . . ?
C018 C029 C01N 119.0(4) . . ?
C018 C029 H029 120.5 . . ?
C01N C029 H029 120.5 . . ?
C01S C02A C02C 121.3(4) . . ?
C01S C02A H02J 119.4 . . ?
C02C C02A H02J 119.4 . . ?
C016 C02B C01T 119.3(5) . . ?
C016 C02B H02K 120.4 . . ?
C01T C02B H02K 120.4 . . ?
C01L C02C C02A 122.7(4) . . ?
C01L C02C H02L 118.7 . . ?
C02A C02C H02L 118.7 . . ?
C020 C02D C01N 119.4(5) . . ?
C020 C02D H02M 120.3 . . ?
C01N C02D H02M 120.3 . . ?
C028 C02G C01Y 121.3(5) . . ?
C028 C02G H02N 119.3 . . ?
C01Y C02G H02N 119.3 . . ?
O02E N02H O02V 132.6(8) . . ?
O02E N02H O02Z 114.4(8) . . ?
O02V N02H O02Z 111.9(7) . . ?
O00W N02I O02S 120.0(6) . . ?
O00W N02I O01K 122.9(6) . . ?
O02S N02I O01K 117.0(7) . . ?
N00H C02J H02O 109.5 . . ?
N00H C02J H02P 109.5 . . ?
H02O C02J H02P 109.5 . . ?
N00H C02J H02Q 109.5 . . ?
H02O C02J H02Q 109.5 . . ?
H02P C02J H02Q 109.5 . . ?
N1 C02L H02R 109.5 . . ?
N1 C02L H02S 109.5 . . ?
H02R C02L H02S 109.5 . . ?
N1 C02L H02T 109.5 . . ?
H02R C02L H02T 109.5 . . ?
H02S C02L H02T 109.5 . . ?
C02P C02M N00H 109.9(5) . . ?
C02P C02M H02U 109.7 . . ?
N00H C02M H02U 109.7 . . ?
C02P C02M H02V 109.7 . . ?
N00H C02M H02V 109.7 . . ?
H02U C02M H02V 108.2 . . ?
C02X C02N C025 115.4(5) . . ?
C02X C02N H02W 122.3 . . ?
C025 C02N H02W 122.3 . . ?
O00N N02O O00K 127.3(6) . . ?
O00N N02O O02K 116.2(5) . . ?
O00K N02O O02K 116.5(5) . . ?
C02M C02P N1 111.4(5) . . ?
C02M C02P H02X 109.3 . . ?
N1 C02P H02X 109.3 . . ?
C02M C02P H02Y 109.3 . . ?
N1 C02P H02Y 109.3 . . ?
H02X C02P H02Y 108.0 . . ?
C02X C02Q C01A 122.0(4) . . ?
C02X C02Q H02Z 119.0 . . ?
C01A C02Q H02Z 119.0 . . ?
C02U C02R C027 121.3(5) . . ?
C02U C02R H02 119.3 . . ?
C027 C02R H02 119.3 . . ?
C02R C02U C018 121.0(5) . . ?
C02R C02U H1 119.5 . . ?
C018 C02U H1 119.5 . . ?
N1 C02W H2 109.5 . . ?
N1 C02W H 109.5 . . ?
H2 C02W H 109.5 . . ?
N1 C02W HA 109.5 . . ?
H2 C02W HA 109.5 . . ?
H C02W HA 109.5 . . ?
C02Q C02X C02N 122.6(5) . . ?
C02Q C02X H3 118.7 . . ?
C02N C02X H3 118.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd01 N005 2.035(3) . ?
Pd01 N006 2.039(3) . ?
Pd01 N1 2.058(4) . ?
Pd01 N00H 2.062(3) . ?
Pd02 N00D 2.024(3) . ?
Pd02 N00A 2.024(3) . ?
Pd02 N00F 2.050(3) . ?
Pd02 N00E 2.068(4) . ?
O003 N00G 1.230(5) . ?
N005 C00S 1.314(5) . ?
N005 C00O 1.386(5) . ?
N006 C011 1.322(5) . ?
N006 C00Z 1.380(5) . ?
N007 C00T 1.345(5) . ?
N007 C012 1.348(5) . ?
N008 C011 1.342(5) . ?
N008 C00U 1.389(5) . ?
N008 C00Y 1.480(5) . ?
N009 C00L 1.347(5) . ?
N009 C00R 1.388(5) . ?
N009 C01E 1.454(5) . ?
N00A C01G 1.344(5) . ?
N00A C01J 1.396(5) . ?
N00B C00S 1.343(5) . ?
N00B C00M 1.397(5) . ?
N00B C014 1.473(5) . ?
N00C C01B 1.333(5) . ?
N00C C00Q 1.355(5) . ?
N00D C00L 1.324(5) . ?
N00D C01F 1.393(5) . ?
N00E C01V 1.479(6) . ?
N00E C01W 1.488(6) . ?
N00E C01R 1.492(5) . ?
N00F C026 1.486(6) . ?
N00F C00X 1.495(6) . ?
N00F C022 1.504(5) . ?
N00G O01D 1.237(5) . ?
N00G O00J 1.247(6) . ?
N00H C021 1.478(6) . ?
N00H C02J 1.494(6) . ?
N00H C02M 1.495(7) . ?
N00I C01G 1.335(6) . ?
N00I C025 1.386(5) . ?
N00I C01Q 1.472(5) . ?
O00K N02O 1.219(6) . ?
C00L H00L 0.9500 . ?
C00M C00P 1.392(5) . ?
C00M C00O 1.398(6) . ?
O00N N02O 1.190(6) . ?
C00O C01C 1.401(5) . ?
C00P C01H 1.390(5) . ?
C00P H00P 0.9500 . ?
C00Q C015 1.437(6) . ?
C00Q C018 1.447(7) . ?
C00R C01O 1.388(6) . ?
C00R C01F 1.399(6) . ?
C00S H00S 0.9500 . ?
C00T C019 1.435(6) . ?
C00T C010 1.436(6) . ?
C00U C00Z 1.400(6) . ?
C00U C01S 1.411(6) . ?
O00W N02I 1.235(7) . ?
C00X C01R 1.508(7) . ?
C00X H00A 0.9900 . ?
C00X H00B 0.9900 . ?
C00Y C010 1.505(6) . ?
C00Y H00C 0.9900 . ?
C00Y H00D 0.9900 . ?
C00Z C01L 1.401(6) . ?
C010 C01T 1.366(6) . ?
C011 H011 0.9500 . ?
C012 C01X 1.431(6) . ?
C012 C01P 1.440(6) . ?
C013 C01C 1.378(5) . ?
C013 C01H 1.396(6) . ?
C013 H013 0.9500 . ?
C014 C015 1.495(7) . ?
C014 H01A 0.9900 . ?
C014 H01B 0.9900 . ?
C015 C027 1.380(7) . ?
C016 C02B 1.360(7) . ?
C016 C019 1.426(7) . ?
C016 H016 0.9500 . ?
C017 C01I 1.361(7) . ?
C017 C020 1.401(8) . ?
C017 H017 0.9500 . ?
C018 C029 1.396(7) . ?
C018 C02U 1.414(7) . ?
C019 C01M 1.395(7) . ?
C01A C02Q 1.390(7) . ?
C01A C01J 1.404(6) . ?
C01A H01C 0.9500 . ?
C01B C01N 1.435(6) . ?
C01B C01I 1.454(6) . ?
C01C H01D 0.9500 . ?
C01E C01I 1.516(6) . ?
C01E H01E 0.9900 . ?
C01E H01F 0.9900 . ?
C01F C01Z 1.401(5) . ?
C01G H01G 0.9500 . ?
C01H H01H 0.9500 . ?
C01J C025 1.396(6) . ?
O01K N02I 1.280(7) . ?
N1 C02W 1.478(7) . ?
N1 C02P 1.490(7) . ?
N1 C02L 1.496(6) . ?
C01L C02C 1.388(6) . ?
C01L H01L 0.9500 . ?
C01M C01X 1.395(7) . ?
C01M H01M 0.9500 . ?
C01N C029 1.407(7) . ?
C01N C02D 1.435(7) . ?
C01O C01U 1.376(6) . ?
C01O H01O 0.9500 . ?
C01P C01Y 1.388(6) . ?
C01P C01Q 1.507(6) . ?
C01Q H01I 0.9900 . ?
C01Q H01J 0.9900 . ?
C01R H01K 0.9900 . ?
C01R H01N 0.9900 . ?
C01S C02A 1.367(7) . ?
C01S H01S 0.9500 . ?
C01T C02B 1.401(7) . ?
C01T H01T 0.9500 . ?
C01U C024 1.406(6) . ?
C01U H01U 0.9500 . ?
C01V H01P 0.9800 . ?
C01V H01Q 0.9800 . ?
C01V H01R 0.9800 . ?
C01W H01V 0.9800 . ?
C01W H01W 0.9800 . ?
C01W H01X 0.9800 . ?
C01X C028 1.442(7) . ?
C01Y C02G 1.401(8) . ?
C01Y H01Y 0.9500 . ?
C01Z C024 1.378(6) . ?
C01Z H01Z 0.9500 . ?
C020 C02D 1.352(7) . ?
C020 H020 0.9500 . ?
C021 H02A 0.9800 . ?
C021 H02B 0.9800 . ?
C021 H02C 0.9800 . ?
C022 H02D 0.9800 . ?
C022 H02E 0.9800 . ?
C022 H02F 0.9800 . ?
C024 H024 0.9500 . ?
C025 C02N 1.397(7) . ?
C026 H02G 0.9800 . ?
C026 H02H 0.9800 . ?
C026 H02I 0.9800 . ?
C027 C02R 1.434(8) . ?
C027 H027 0.9500 . ?
C028 C02G 1.356(8) . ?
C028 H028 0.9500 . ?
C029 H029 0.9500 . ?
C02A C02C 1.417(7) . ?
C02A H02J 0.9500 . ?
C02B H02K 0.9500 . ?
C02C H02L 0.9500 . ?
C02D H02M 0.9500 . ?
O02E N02H 1.142(6) . ?
C02G H02N 0.9500 . ?
N02H O02V 1.163(7) . ?
N02H O02Z 1.334(9) . ?
N02I O02S 1.251(7) . ?
C02J H02O 0.9800 . ?
C02J H02P 0.9800 . ?
C02J H02Q 0.9800 . ?
O02K N02O 1.380(9) . ?
C02L H02R 0.9800 . ?
C02L H02S 0.9800 . ?
C02L H02T 0.9800 . ?
C02M C02P 1.451(8) . ?
C02M H02U 0.9900 . ?
C02M H02V 0.9900 . ?
C02N C02X 1.394(7) . ?
C02N H02W 0.9500 . ?
C02P H02X 0.9900 . ?
C02P H02Y 0.9900 . ?
C02Q C02X 1.374(8) . ?
C02Q H02Z 0.9500 . ?
C02R C02U 1.347(9) . ?
C02R H02 0.9500 . ?
C02U H1 0.9500 . ?
C02W H2 0.9800 . ?
C02W H 0.9800 . ?
C02W HA 0.9800 . ?
C02X H3 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C01F N00D C00L N009 -1.4(5) . . . . ?
Pd02 N00D C00L N009 -176.4(3) . . . . ?
C00R N009 C00L N00D 1.6(5) . . . . ?
C01E N009 C00L N00D 174.7(4) . . . . ?
C00S N00B C00M C00P -179.0(5) . . . . ?
C014 N00B C00M C00P -0.9(7) . . . . ?
C00S N00B C00M C00O -0.4(4) . . . . ?
C014 N00B C00M C00O 177.7(4) . . . . ?
C00S N005 C00O C00M -1.0(4) . . . . ?
Pd01 N005 C00O C00M -175.0(3) . . . . ?
C00S N005 C00O C01C 180.0(4) . . . . ?
Pd01 N005 C00O C01C 6.0(6) . . . . ?
C00P C00M C00O N005 179.6(4) . . . . ?
N00B C00M C00O N005 0.9(4) . . . . ?
C00P C00M C00O C01C -1.3(6) . . . . ?
N00B C00M C00O C01C 180.0(3) . . . . ?
N00B C00M C00P C01H 179.5(4) . . . . ?
C00O C00M C00P C01H 1.1(6) . . . . ?
C01B N00C C00Q C015 179.4(4) . . . . ?
C01B N00C C00Q C018 -1.3(6) . . . . ?
C00L N009 C00R C01O 178.0(5) . . . . ?
C01E N009 C00R C01O 5.0(8) . . . . ?
C00L N009 C00R C01F -1.1(5) . . . . ?
C01E N009 C00R C01F -174.1(4) . . . . ?
C00O N005 C00S N00B 0.8(5) . . . . ?
Pd01 N005 C00S N00B 174.7(3) . . . . ?
C00M N00B C00S N005 -0.2(5) . . . . ?
C014 N00B C00S N005 -178.3(4) . . . . ?
C012 N007 C00T C019 0.5(6) . . . . ?
C012 N007 C00T C010 -179.5(4) . . . . ?
C011 N008 C00U C00Z 0.8(4) . . . . ?
C00Y N008 C00U C00Z -173.1(4) . . . . ?
C011 N008 C00U C01S 176.9(5) . . . . ?
C00Y N008 C00U C01S 3.0(7) . . . . ?
C026 N00F C00X C01R 82.7(4) . . . . ?
C022 N00F C00X C01R -159.5(3) . . . . ?
Pd02 N00F C00X C01R -37.6(4) . . . . ?
C011 N008 C00Y C010 122.9(4) . . . . ?
C00U N008 C00Y C010 -64.2(5) . . . . ?
C011 N006 C00Z C00U 1.1(5) . . . . ?
Pd01 N006 C00Z C00U 172.6(3) . . . . ?
C011 N006 C00Z C01L -178.7(4) . . . . ?
Pd01 N006 C00Z C01L -7.2(7) . . . . ?
N008 C00U C00Z N006 -1.2(5) . . . . ?
C01S C00U C00Z N006 -177.7(4) . . . . ?
N008 C00U C00Z C01L 178.6(4) . . . . ?
C01S C00U C00Z C01L 2.1(7) . . . . ?
N007 C00T C010 C01T -178.4(4) . . . . ?
C019 C00T C010 C01T 1.6(6) . . . . ?
N007 C00T C010 C00Y -1.2(6) . . . . ?
C019 C00T C010 C00Y 178.8(4) . . . . ?
N008 C00Y C010 C01T -72.2(5) . . . . ?
N008 C00Y C010 C00T 110.6(4) . . . . ?
C00Z N006 C011 N008 -0.6(5) . . . . ?
Pd01 N006 C011 N008 -172.8(3) . . . . ?
C00U N008 C011 N006 -0.1(5) . . . . ?
C00Y N008 C011 N006 174.0(4) . . . . ?
C00T N007 C012 C01X 0.6(6) . . . . ?
C00T N007 C012 C01P -179.3(4) . . . . ?
C00S N00B C014 C015 -114.3(5) . . . . ?
C00M N00B C014 C015 67.9(5) . . . . ?
N00C C00Q C015 C027 -179.5(4) . . . . ?
C018 C00Q C015 C027 1.1(6) . . . . ?
N00C C00Q C015 C014 0.7(6) . . . . ?
C018 C00Q C015 C014 -178.6(4) . . . . ?
N00B C014 C015 C027 70.0(5) . . . . ?
N00B C014 C015 C00Q -110.2(4) . . . . ?
N00C C00Q C018 C029 1.2(7) . . . . ?
C015 C00Q C018 C029 -179.5(4) . . . . ?
N00C C00Q C018 C02U -179.1(4) . . . . ?
C015 C00Q C018 C02U 0.2(7) . . . . ?
C02B C016 C019 C01M 179.9(5) . . . . ?
C02B C016 C019 C00T 0.0(7) . . . . ?
N007 C00T C019 C01M -1.3(7) . . . . ?
C010 C00T C019 C01M 178.7(4) . . . . ?
N007 C00T C019 C016 178.6(4) . . . . ?
C010 C00T C019 C016 -1.4(7) . . . . ?
C00Q N00C C01B C01N 0.5(6) . . . . ?
C00Q N00C C01B C01I -178.9(3) . . . . ?
C01H C013 C01C C00O 1.0(6) . . . . ?
N005 C00O C01C C013 179.0(4) . . . . ?
C00M C00O C01C C013 0.2(6) . . . . ?
C00L N009 C01E C01I 125.7(4) . . . . ?
C00R N009 C01E C01I -62.6(6) . . . . ?
C00L N00D C01F C00R 0.7(5) . . . . ?
Pd02 N00D C01F C00R 175.3(3) . . . . ?
C00L N00D C01F C01Z 179.0(4) . . . . ?
Pd02 N00D C01F C01Z -6.3(7) . . . . ?
C01O C00R C01F N00D -178.9(4) . . . . ?
N009 C00R C01F N00D 0.3(5) . . . . ?
C01O C00R C01F C01Z 2.5(7) . . . . ?
N009 C00R C01F C01Z -178.3(4) . . . . ?
C025 N00I C01G N00A -1.6(5) . . . . ?
C01Q N00I C01G N00A -174.0(4) . . . . ?
C01J N00A C01G N00I 1.4(4) . . . . ?
Pd02 N00A C01G N00I 174.7(3) . . . . ?
C00M C00P C01H C013 0.1(6) . . . . ?
C01C C013 C01H C00P -1.2(7) . . . . ?
C020 C017 C01I C01B -1.2(7) . . . . ?
C020 C017 C01I C01E -178.5(5) . . . . ?
N00C C01B C01I C017 -179.0(4) . . . . ?
C01N C01B C01I C017 1.6(6) . . . . ?
N00C C01B C01I C01E -1.5(5) . . . . ?
C01N C01B C01I C01E 179.1(4) . . . . ?
N009 C01E C01I C017 -37.7(6) . . . . ?
N009 C01E C01I C01B 144.9(4) . . . . ?
C01G N00A C01J C025 -0.6(4) . . . . ?
Pd02 N00A C01J C025 -173.5(3) . . . . ?
C01G N00A C01J C01A -179.7(4) . . . . ?
Pd02 N00A C01J C01A 7.3(6) . . . . ?
C02Q C01A C01J C025 0.7(6) . . . . ?
C02Q C01A C01J N00A 179.8(4) . . . . ?
N006 C00Z C01L C02C 178.0(4) . . . . ?
C00U C00Z C01L C02C -1.7(6) . . . . ?
C016 C019 C01M C01X -178.9(5) . . . . ?
C00T C019 C01M C01X 0.9(7) . . . . ?
N00C C01B C01N C029 0.4(7) . . . . ?
C01I C01B C01N C029 179.8(4) . . . . ?
N00C C01B C01N C02D 179.4(4) . . . . ?
C01I C01B C01N C02D -1.3(6) . . . . ?
N009 C00R C01O C01U 179.7(5) . . . . ?
C01F C00R C01O C01U -1.3(7) . . . . ?
N007 C012 C01P C01Y -179.7(4) . . . . ?
C01X C012 C01P C01Y 0.3(7) . . . . ?
N007 C012 C01P C01Q 1.3(6) . . . . ?
C01X C012 C01P C01Q -178.7(4) . . . . ?
C01G N00I C01Q C01P -119.5(5) . . . . ?
C025 N00I C01Q C01P 69.4(6) . . . . ?
C01Y C01P C01Q N00I 32.9(6) . . . . ?
C012 C01P C01Q N00I -148.1(4) . . . . ?
C01V N00E C01R C00X -167.7(4) . . . . ?
C01W N00E C01R C00X 73.7(5) . . . . ?
Pd02 N00E C01R C00X -43.8(4) . . . . ?
N00F C00X C01R N00E 55.6(5) . . . . ?
N008 C00U C01S C02A -176.9(5) . . . . ?
C00Z C00U C01S C02A -1.4(7) . . . . ?
C00T C010 C01T C02B -0.5(7) . . . . ?
C00Y C010 C01T C02B -177.6(4) . . . . ?
C00R C01O C01U C024 0.3(7) . . . . ?
C019 C01M C01X C012 0.1(7) . . . . ?
C019 C01M C01X C028 179.5(5) . . . . ?
N007 C012 C01X C01M -0.9(7) . . . . ?
C01P C012 C01X C01M 179.0(4) . . . . ?
N007 C012 C01X C028 179.6(4) . . . . ?
C01P C012 C01X C028 -0.5(7) . . . . ?
C012 C01P C01Y C02G 0.4(8) . . . . ?
C01Q C01P C01Y C02G 179.3(5) . . . . ?
N00D C01F C01Z C024 179.2(4) . . . . ?
C00R C01F C01Z C024 -2.6(6) . . . . ?
C01I C017 C020 C02D 0.4(8) . . . . ?
C01F C01Z C024 C01U 1.6(7) . . . . ?
C01O C01U C024 C01Z -0.5(8) . . . . ?
C01G N00I C025 C01J 1.2(4) . . . . ?
C01Q N00I C025 C01J 173.6(4) . . . . ?
C01G N00I C025 C02N -178.9(5) . . . . ?
C01Q N00I C025 C02N -6.4(7) . . . . ?
N00A C01J C025 N00I -0.4(4) . . . . ?
C01A C01J C025 N00I 178.9(4) . . . . ?
N00A C01J C025 C02N 179.7(4) . . . . ?
C01A C01J C025 C02N -1.1(7) . . . . ?
C00Q C015 C027 C02R -0.6(7) . . . . ?
C014 C015 C027 C02R 179.1(5) . . . . ?
C01M C01X C028 C02G -179.5(5) . . . . ?
C012 C01X C028 C02G -0.1(8) . . . . ?
C02U C018 C029 C01N -180.0(5) . . . . ?
C00Q C018 C029 C01N -0.2(7) . . . . ?
C01B C01N C029 C018 -0.5(7) . . . . ?
C02D C01N C029 C018 -179.4(5) . . . . ?
C00U C01S C02A C02C 0.5(8) . . . . ?
C019 C016 C02B C01T 1.1(8) . . . . ?
C010 C01T C02B C016 -0.9(8) . . . . ?
C00Z C01L C02C C02A 0.8(7) . . . . ?
C01S C02A C02C C01L -0.3(8) . . . . ?
C017 C020 C02D C01N 0.0(8) . . . . ?
C029 C01N C02D C020 179.4(5) . . . . ?
C01B C01N C02D C020 0.5(7) . . . . ?
C01X C028 C02G C01Y 0.8(9) . . . . ?
C01P C01Y C02G C028 -1.0(9) . . . . ?
C021 N00H C02M C02P 161.1(5) . . . . ?
C02J N00H C02M C02P -81.5(6) . . . . ?
Pd01 N00H C02M C02P 38.1(6) . . . . ?
N00I C025 C02N C02X -179.6(5) . . . . ?
C01J C025 C02N C02X 0.4(7) . . . . ?
N00H C02M C02P N1 -53.9(7) . . . . ?
C02W N1 C02P C02M -81.0(7) . . . . ?
C02L N1 C02P C02M 160.5(5) . . . . ?
Pd01 N1 C02P C02M 39.7(6) . . . . ?
C01J C01A C02Q C02X 0.2(8) . . . . ?
C015 C027 C02R C02U -1.3(9) . . . . ?
C027 C02R C02U C018 2.7(9) . . . . ?
C029 C018 C02U C02R 177.6(6) . . . . ?
C00Q C018 C02U C02R -2.2(8) . . . . ?
C01A C02Q C02X C02N -0.9(9) . . . . ?
C025 C02N C02X C02Q 0.6(8) . . . . ?
