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#$Date: 2024-11-16 00:24:31 +0200 (Sat, 16 Nov 2024) $
#$Revision: 295947 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/11/13/4111373.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_4111373
loop_
_publ_author_name
'Yoshihiro Yamauchi'
'Michito Yoshizawa'
'Makoto Fujita'
_publ_contact_author             'Makoto Fujita'
_publ_contact_author_email       mfujita@appchem.t.u-tokyo.ac.jp
_publ_section_title
;
 Engineering Stacks of Aromatic Rings by the Interpenetration of
 Self-Assembled Coordination Cages
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5832
_journal_page_last               5833
_journal_paper_doi               10.1021/ja077783+
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C132 H283 N35.5 O51.5 Pd6'
_chemical_formula_weight         3815.33
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.748(2)
_cell_angle_beta                 110.284(2)
_cell_angle_gamma                101.930(2)
_cell_formula_units_Z            2
_cell_length_a                   22.152(3)
_cell_length_b                   22.625(3)
_cell_length_c                   25.961(3)
_cell_measurement_reflns_used    7804
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      2.26
_cell_volume                     10985(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 0.766
_diffrn_measured_fraction_theta_max 0.766
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1292
_diffrn_reflns_av_sigmaI/netI    0.3823
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            95280
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_T_max  0.9837
_exptl_absorpt_correction_T_min  0.8981
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_meas      0
_exptl_crystal_description       plate
_exptl_crystal_F_000             3787
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.037
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1589
_refine_ls_number_reflns         42078
_refine_ls_number_restraints     661
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.2435
_refine_ls_R_factor_gt           0.1167
_refine_ls_shift/su_max          0.087
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1608P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3181
_refine_ls_wR_factor_ref         0.3655
_reflns_number_gt                14555
_reflns_number_total             42078
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja077783-file005.cif
_cod_data_source_block           yamau12
_cod_original_formula_sum        'C132 H283 N35.50 O51.50 Pd6'
_cod_database_code               4111373
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.33620(7) 0.58740(5) -0.27093(4) 0.0679(4) Uani 1 1 d . . .
Pd2 Pd 0.87420(4) 1.14610(4) 0.02129(4) 0.0368(2) Uani 1 1 d . . .
Pd3 Pd 0.26292(4) 1.16715(4) -0.14895(4) 0.0353(2) Uani 1 1 d . . .
Pd4 Pd 0.33511(5) 0.60000(4) 0.24823(4) 0.0461(2) Uani 1 1 d . . .
Pd5 Pd 0.80635(4) 1.18597(4) 0.52208(4) 0.0401(2) Uani 1 1 d . . .
Pd6 Pd 0.16844(4) 1.13879(4) 0.32601(3) 0.0330(2) Uani 1 1 d . . .
N1A N 0.3806(6) 0.6870(5) -0.2300(4) 0.052(3) Uani 1 1 d . A .
N2A N 0.7730(4) 1.0927(4) -0.0300(4) 0.0334(18) Uani 1 1 d . . .
N3A N 0.3223(4) 1.1096(4) -0.1496(4) 0.0316(17) Uani 1 1 d . . .
N4A N 0.5347(4) 0.9228(4) -0.1352(4) 0.0350(18) Uani 1 1 d . . .
N5A N 0.5198(4) 1.0272(4) -0.1170(3) 0.0285(16) Uani 1 1 d . . .
N6A N 0.4232(4) 0.9291(4) -0.1630(3) 0.0296(17) Uani 1 1 d . . .
C1A C 0.4463(7) 0.7146(6) -0.2061(5) 0.047(3) Uani 1 1 d . . .
H1AA H 0.4737 0.6873 -0.2055 0.056 Uiso 1 1 calc R A .
C2A C 0.4804(7) 0.7853(6) -0.1800(5) 0.046(3) Uani 1 1 d . A .
H2AA H 0.5289 0.8047 -0.1623 0.056 Uiso 1 1 calc R . .
C3A C 0.4373(6) 0.8239(5) -0.1824(4) 0.036(2) Uani 1 1 d . . .
C4A C 0.3674(7) 0.7930(6) -0.2067(6) 0.053(3) Uani 1 1 d . A .
H4AA H 0.3380 0.8183 -0.2080 0.063 Uiso 1 1 calc R . .
C5A C 0.3400(7) 0.7250(6) -0.2293(6) 0.055(3) Uani 1 1 d . . .
H5AA H 0.2919 0.7044 -0.2446 0.066 Uiso 1 1 calc R A .
C6A C 0.7290(5) 1.1249(5) -0.0358(4) 0.036(2) Uani 1 1 d . . .
H6AA H 0.7459 1.1715 -0.0198 0.043 Uiso 1 1 calc R . .
C7A C 0.6577(5) 1.0916(5) -0.0651(4) 0.036(2) Uani 1 1 d . . .
H7AA H 0.6270 1.1154 -0.0694 0.044 Uiso 1 1 calc R . .
C8A C 0.6331(5) 1.0239(5) -0.0874(4) 0.034(2) Uani 1 1 d . . .
C9A C 0.6791(5) 0.9904(5) -0.0817(4) 0.036(2) Uani 1 1 d . . .
H9AA H 0.6631 0.9438 -0.0979 0.043 Uiso 1 1 calc R . .
C10A C 0.7476(5) 1.0251(5) -0.0526(4) 0.037(2) Uani 1 1 d . . .
H10D H 0.7789 1.0018 -0.0478 0.045 Uiso 1 1 calc R . .
C11A C 0.2947(6) 1.0411(6) -0.1734(5) 0.046(3) Uani 1 1 d . . .
H11D H 0.2464 1.0205 -0.1913 0.055 Uiso 1 1 calc R . .
C12A C 0.3334(5) 1.0042(5) -0.1719(5) 0.039(2) Uani 1 1 d . . .
H12D H 0.3128 0.9577 -0.1891 0.047 Uiso 1 1 calc R . .
C13A C 0.4068(5) 1.0337(5) -0.1443(4) 0.0286(19) Uani 1 1 d . . .
C14A C 0.4348(5) 1.1020(5) -0.1198(4) 0.032(2) Uani 1 1 d . . .
H14C H 0.4831 1.1231 -0.1021 0.038 Uiso 1 1 calc R . .
C15A C 0.3912(5) 1.1403(5) -0.1215(4) 0.033(2) Uani 1 1 d . . .
H15C H 0.4102 1.1869 -0.1031 0.039 Uiso 1 1 calc R . .
C16A C 0.4664(5) 0.8947(5) -0.1595(4) 0.034(2) Uani 1 1 d . A .
C17A C 0.5583(5) 0.9896(4) -0.1154(4) 0.0254(18) Uani 1 1 d . . .
C18A C 0.4513(5) 0.9931(5) -0.1425(4) 0.0285(19) Uani 1 1 d . . .
N1B N 0.3626(5) 0.7008(4) 0.2782(4) 0.039(2) Uani 1 1 d . A .
N2B N 0.7068(5) 1.1273(5) 0.4749(4) 0.040(2) Uani 1 1 d . . .
N3B N 0.2367(4) 1.0916(4) 0.3396(4) 0.0356(18) Uani 1 1 d . . .
N4B N 0.4819(4) 0.9421(4) 0.3641(3) 0.0311(17) Uani 1 1 d . . .
N5B N 0.4509(4) 1.0374(4) 0.3781(3) 0.0277(16) Uani 1 1 d . . .
N6B N 0.3641(4) 0.9313(4) 0.3320(3) 0.0320(17) Uani 1 1 d . . .
C1B C 0.4272(6) 0.7388(5) 0.3042(5) 0.039(2) Uani 1 1 d . . .
H1BA H 0.4615 0.7190 0.3094 0.047 Uiso 1 1 calc R A .
C2B C 0.4468(6) 0.8055(6) 0.3240(5) 0.041(2) Uani 1 1 d . A .
H2BA H 0.4940 0.8316 0.3426 0.049 Uiso 1 1 calc R . .
C3B C 0.3966(5) 0.8347(4) 0.3164(4) 0.0293(19) Uani 1 1 d . . .
C4B C 0.3306(6) 0.7951(5) 0.2877(5) 0.042(2) Uani 1 1 d . A .
H4BA H 0.2951 0.8134 0.2804 0.051 Uiso 1 1 calc R . .
C5B C 0.3141(6) 0.7260(5) 0.2684(5) 0.044(3) Uani 1 1 d . . .
H5BA H 0.2675 0.6981 0.2484 0.053 Uiso 1 1 calc R A .
C6B C 0.6561(5) 1.1560(5) 0.4639(4) 0.034(2) Uani 1 1 d . . .
H6BA H 0.6684 1.2024 0.4781 0.041 Uiso 1 1 calc R . .
C7B C 0.5879(5) 1.1164(5) 0.4323(4) 0.033(2) Uani 1 1 d . . .
H7BA H 0.5531 1.1355 0.4241 0.040 Uiso 1 1 calc R . .
C8B C 0.5709(5) 1.0503(5) 0.4132(4) 0.030(2) Uani 1 1 d . . .
C9B C 0.6224(5) 1.0233(5) 0.4225(4) 0.0294(19) Uani 1 1 d . . .
H9BA H 0.6111 0.9769 0.4070 0.035 Uiso 1 1 calc R . .
C10B C 0.6894(5) 1.0630(5) 0.4539(4) 0.035(2) Uani 1 1 d . . .
H10E H 0.7242 1.0438 0.4608 0.042 Uiso 1 1 calc R . .
C11B C 0.2171(5) 1.0237(5) 0.3134(5) 0.037(2) Uani 1 1 d . . .
H11E H 0.1700 0.9978 0.2913 0.045 Uiso 1 1 calc R . .
C12B C 0.2662(5) 0.9939(5) 0.3193(4) 0.033(2) Uani 1 1 d . . .
H12E H 0.2522 0.9475 0.3007 0.040 Uiso 1 1 calc R . .
C13B C 0.3323(5) 1.0285(4) 0.3501(4) 0.0278(19) Uani 1 1 d . . .
C14B C 0.3530(6) 1.0967(5) 0.3769(4) 0.035(2) Uani 1 1 d . . .
H14D H 0.4002 1.1227 0.3992 0.042 Uiso 1 1 calc R . .
C15B C 0.3031(5) 1.1258(5) 0.3700(4) 0.033(2) Uani 1 1 d . . .
H15D H 0.3170 1.1723 0.3880 0.040 Uiso 1 1 calc R . .
C16B C 0.4155(5) 0.9062(4) 0.3387(4) 0.0277(19) Uani 1 1 d . A .
C17B C 0.4965(5) 1.0073(5) 0.3830(4) 0.0287(19) Uani 1 1 d . . .
C18B C 0.3861(5) 0.9980(5) 0.3535(4) 0.030(2) Uani 1 1 d . . .
N1C N 0.2638(4) 1.1603(4) -0.0722(4) 0.0346(18) Uani 1 1 d D . .
N2C N 0.1791(4) 1.1348(4) 0.2497(3) 0.0312(17) Uani 1 1 d D . .
C1C C 0.3157(5) 1.1993(5) -0.0189(5) 0.044(3) Uani 1 1 d D . .
H1CA H 0.3542 1.2285 -0.0176 0.053 Uiso 1 1 calc R . .
C2C C 0.3160(6) 1.1991(6) 0.0336(5) 0.051(3) Uani 1 1 d D . .
H2CA H 0.3540 1.2282 0.0703 0.061 Uiso 1 1 calc R . .
C3C C 0.2625(5) 1.1579(5) 0.0341(4) 0.037(2) Uani 1 1 d D . .
C4C C 0.2092(5) 1.1131(5) -0.0210(4) 0.040(2) Uani 1 1 d D . .
H4CA H 0.1719 1.0818 -0.0226 0.048 Uiso 1 1 calc R . .
C5C C 0.2116(5) 1.1153(5) -0.0737(5) 0.039(2) Uani 1 1 d D . .
H5CA H 0.1759 1.0847 -0.1111 0.047 Uiso 1 1 calc R . .
C6C C 0.2626(6) 1.1607(5) 0.0910(4) 0.044(2) Uani 1 1 d D . .
H6CA H 0.3036 1.1850 0.1268 0.053 Uiso 1 1 calc R . .
C7C C 0.1336(5) 1.0921(5) 0.1970(4) 0.033(2) Uani 1 1 d D . .
H7CA H 0.0944 1.0613 0.1934 0.040 Uiso 1 1 calc R . .
C8C C 0.1418(5) 1.0911(5) 0.1461(4) 0.040(2) Uani 1 1 d D . .
H8CA H 0.1071 1.0608 0.1080 0.048 Uiso 1 1 calc R . .
C9C C 0.1986(5) 1.1328(5) 0.1496(4) 0.033(2) Uani 1 1 d D . .
C10C C 0.2459(5) 1.1783(6) 0.2061(4) 0.041(2) Uani 1 1 d D . .
H10F H 0.2853 1.2096 0.2107 0.049 Uiso 1 1 calc R . .
C11C C 0.2359(5) 1.1784(5) 0.2559(4) 0.039(2) Uani 1 1 d D . .
H11F H 0.2689 1.2091 0.2945 0.047 Uiso 1 1 calc R . .
C12C C 0.2032(5) 1.1281(5) 0.0941(4) 0.039(2) Uani 1 1 d D . .
H12F H 0.1638 1.1014 0.0577 0.047 Uiso 1 1 calc R . .
N1D N 0.8574(4) 1.1444(5) 0.0941(4) 0.039(2) Uani 1 1 d . . .
N2D N 0.8102(5) 1.1795(6) 0.4438(5) 0.056(3) Uani 1 1 d . . .
C1D C 0.8693(6) 1.0967(6) 0.1147(5) 0.045(3) Uani 1 1 d . . .
H1DA H 0.8852 1.0648 0.0959 0.054 Uiso 1 1 calc R . .
C2D C 0.8579(6) 1.0959(8) 0.1630(5) 0.058(3) Uani 1 1 d . . .
H2DA H 0.8673 1.0638 0.1784 0.070 Uiso 1 1 calc R . .
C3D C 0.8325(6) 1.1416(8) 0.1906(6) 0.062(4) Uani 1 1 d . . .
C4D C 0.8185(6) 1.1845(7) 0.1676(6) 0.060(3) Uani 1 1 d . . .
H4DA H 0.7985 1.2140 0.1835 0.072 Uiso 1 1 calc R . .
C5D C 0.8336(7) 1.1870(7) 0.1183(5) 0.059(3) Uani 1 1 d . . .
H5DA H 0.8260 1.2199 0.1034 0.070 Uiso 1 1 calc R . .
C6D C 0.8273(7) 1.1365(10) 0.2445(7) 0.074(4) Uani 1 1 d . . .
H6DA H 0.8311 1.0987 0.2525 0.089 Uiso 1 1 calc R . .
C7D C 0.7990(8) 1.2312(9) 0.4221(7) 0.073(4) Uani 1 1 d . . .
H7DA H 0.7908 1.2668 0.4453 0.087 Uiso 1 1 calc R . .
C8D C 0.8001(10) 1.2294(9) 0.3704(7) 0.083(5) Uani 1 1 d . . .
H8DA H 0.7929 1.2631 0.3566 0.100 Uiso 1 1 calc R . .
C9D C 0.8122(8) 1.1760(10) 0.3374(7) 0.082(5) Uani 1 1 d . . .
C10D C 0.8173(7) 1.1264(8) 0.3549(7) 0.069(4) Uani 1 1 d . . .
H10G H 0.8217 1.0892 0.3298 0.082 Uiso 1 1 calc R . .
C11D C 0.8164(8) 1.1269(9) 0.4103(6) 0.077(4) Uani 1 1 d . . .
H11G H 0.8200 1.0912 0.4221 0.092 Uiso 1 1 calc R . .
C12D C 0.8181(9) 1.1809(8) 0.2802(8) 0.082(5) Uani 1 1 d . . .
H12G H 0.8147 1.2188 0.2721 0.098 Uiso 1 1 calc R . .
N1E N 0.3253(12) 0.5877(15) -0.1938(10) 0.036(4) Uani 0.506(17) 1 d PDU A 1
N2E N 0.3478(14) 0.601(2) 0.1740(12) 0.046(5) Uani 0.506(17) 1 d PDU A 1
C1E C 0.2683(13) 0.586(2) -0.1878(12) 0.057(6) Uani 0.506(17) 1 d PDU A 1
H1EA H 0.2298 0.5862 -0.2190 0.068 Uiso 0.506(17) 1 calc PR A 1
C2E C 0.2650(12) 0.5849(18) -0.1364(10) 0.054(5) Uani 0.506(17) 1 d PDU A 1
H2EA H 0.2243 0.5858 -0.1321 0.065 Uiso 0.506(17) 1 calc PR A 1
C3E C 0.3171(12) 0.5825(16) -0.0917(9) 0.051(5) Uani 0.506(17) 1 d PDU A 1
C4E C 0.3776(12) 0.5842(16) -0.0972(11) 0.049(5) Uani 0.506(17) 1 d PDU A 1
H4EA H 0.4174 0.5877 -0.0650 0.058 Uiso 0.506(17) 1 calc PR A 1
C5E C 0.3780(14) 0.581(2) -0.1529(12) 0.048(5) Uani 0.506(17) 1 d PDU A 1
H5EA H 0.4149 0.5733 -0.1612 0.057 Uiso 0.506(17) 1 calc PR A 1
C6E C 0.3118(12) 0.5877(11) -0.0361(8) 0.055(5) Uani 0.506(17) 1 d PDU A 1
H6EA H 0.2693 0.5863 -0.0345 0.066 Uiso 0.506(17) 1 calc PR A 1
C7E C 0.4054(14) 0.599(2) 0.1697(12) 0.058(7) Uani 0.506(17) 1 d PDU A 1
H7EA H 0.4414 0.5952 0.2001 0.070 Uiso 0.506(17) 1 calc PR A 1
C8E C 0.4119(13) 0.6036(16) 0.1185(10) 0.060(6) Uani 0.506(17) 1 d PDU A 1
H8EA H 0.4551 0.6090 0.1176 0.072 Uiso 0.506(17) 1 calc PR A 1
C9E C 0.3575(12) 0.6002(13) 0.0697(9) 0.047(5) Uani 0.506(17) 1 d PDU A 1
C10E C 0.2977(12) 0.5960(17) 0.0744(10) 0.049(5) Uani 0.506(17) 1 d PDU A 1
H10H H 0.2572 0.5875 0.0404 0.059 Uiso 0.506(17) 1 calc PR A 1
C11E C 0.2952(13) 0.604(2) 0.1294(11) 0.052(6) Uani 0.506(17) 1 d PDU A 1
H11H H 0.2571 0.6119 0.1353 0.063 Uiso 0.506(17) 1 calc PR A 1
C12E C 0.3683(12) 0.5950(12) 0.0157(8) 0.061(5) Uani 0.506(17) 1 d PDU A 1
H12H H 0.4114 0.5964 0.0156 0.073 Uiso 0.506(17) 1 calc PR A 1
N1H N 0.3298(13) 0.601(2) 0.1682(11) 0.036(4) Uani 0.494(17) 1 d PDU A 2
N2H N 0.3470(14) 0.5850(16) -0.1924(10) 0.044(5) Uani 0.494(17) 1 d PDU A 2
C1H C 0.2716(12) 0.5950(18) 0.1245(11) 0.044(5) Uani 0.494(17) 1 d PDU A 2
H1HA H 0.2312 0.5882 0.1305 0.053 Uiso 0.494(17) 1 calc PR A 2
C2H C 0.2679(13) 0.5981(15) 0.0721(10) 0.046(5) Uani 0.494(17) 1 d PDU A 2
H2HA H 0.2269 0.5997 0.0451 0.055 Uiso 0.494(17) 1 calc PR A 2
C3H C 0.3209(12) 0.5990(13) 0.0573(8) 0.042(5) Uani 0.494(17) 1 d PDU A 2
C4H C 0.3804(12) 0.5998(14) 0.0993(9) 0.046(5) Uani 0.494(17) 1 d PDU A 2
H4HA H 0.4184 0.5989 0.0904 0.055 Uiso 0.494(17) 1 calc PR A 2
C5H C 0.3850(13) 0.6019(18) 0.1563(10) 0.037(5) Uani 0.494(17) 1 d PDU A 2
H5HA H 0.4264 0.6038 0.1855 0.044 Uiso 0.494(17) 1 calc PR A 2
C6H C 0.3119(12) 0.5975(12) -0.0014(8) 0.051(5) Uani 0.494(17) 1 d PDU A 2
H6HA H 0.2721 0.6034 -0.0256 0.061 Uiso 0.494(17) 1 calc PR A 2
C7H C 0.4014(16) 0.581(2) -0.1529(12) 0.052(6) Uani 0.494(17) 1 d PDU A 2
H7HA H 0.4404 0.5815 -0.1604 0.062 Uiso 0.494(17) 1 calc PR A 2
C8H C 0.4019(15) 0.5772(19) -0.1000(11) 0.055(6) Uani 0.494(17) 1 d PDU A 2
H8HA H 0.4387 0.5685 -0.0748 0.066 Uiso 0.494(17) 1 calc PR A 2
C9H C 0.3506(13) 0.5853(15) -0.0834(9) 0.049(5) Uani 0.494(17) 1 d PDU A 2
C10H C 0.2943(13) 0.5860(18) -0.1268(11) 0.057(6) Uani 0.494(17) 1 d PDU A 2
H10I H 0.2546 0.5851 -0.1202 0.068 Uiso 0.494(17) 1 calc PR A 2
C11H C 0.2928(15) 0.588(2) -0.1812(12) 0.056(6) Uani 0.494(17) 1 d PDU A 2
H11I H 0.2540 0.5917 -0.2093 0.067 Uiso 0.494(17) 1 calc PR A 2
C12H C 0.3610(13) 0.5873(11) -0.0237(8) 0.049(5) Uani 0.494(17) 1 d PDU A 2
H12I H 0.4011 0.5817 0.0003 0.059 Uiso 0.494(17) 1 calc PR A 2
N3 N 0.8909(5) 1.1473(5) -0.0528(4) 0.045(2) Uani 1 1 d . . .
N4 N 0.9761(5) 1.2061(5) 0.0724(5) 0.049(2) Uani 1 1 d . . .
N7 N 0.3320(6) 0.5977(5) 0.3270(5) 0.056(3) Uani 1 1 d . A .
N8 N 0.3077(6) 0.4981(5) 0.2186(5) 0.060(3) Uani 1 1 d . A .
N9 N 0.8048(5) 1.1926(5) 0.6026(4) 0.050(2) Uani 1 1 d . . .
N10 N 0.9098(5) 1.2417(5) 0.5708(4) 0.051(2) Uani 1 1 d . . .
N11 N 0.1584(5) 1.1430(6) 0.4028(5) 0.053(3) Uani 1 1 d . . .
N12 N 0.1019(4) 1.1910(5) 0.3135(4) 0.039(2) Uani 1 1 d . . .
C1 C 0.3024(11) 0.5178(11) -0.3925(10) 0.106(6) Uiso 1 1 d . . .
H1A H 0.2681 0.5158 -0.4302 0.127 Uiso 1 1 calc R A .
H1B H 0.3384 0.5042 -0.4017 0.127 Uiso 1 1 calc R . .
C2 C 0.2734(15) 0.4749(15) -0.3793(13) 0.139(9) Uiso 1 1 d . A .
H2A H 0.2811 0.4339 -0.3975 0.167 Uiso 1 1 calc R . .
H2B H 0.2236 0.4663 -0.3986 0.167 Uiso 1 1 calc R . .
C7 C 0.9629(8) 1.1945(8) -0.0288(7) 0.073(4) Uiso 1 1 d . . .
H7A H 0.9835 1.1782 -0.0558 0.088 Uiso 1 1 calc R . .
H7B H 0.9606 1.2378 -0.0287 0.088 Uiso 1 1 calc R . .
C8 C 1.0027(12) 1.2021(12) 0.0256(10) 0.113(7) Uiso 1 1 d . . .
H8A H 1.0424 1.2427 0.0420 0.135 Uiso 1 1 calc R . .
H8B H 1.0206 1.1652 0.0216 0.135 Uiso 1 1 calc R . .
C9 C 0.8462(8) 1.1751(8) -0.0870(7) 0.073(4) Uiso 1 1 d . . .
H9A H 0.8556 1.1751 -0.1212 0.109 Uiso 1 1 calc R . .
H9B H 0.8549 1.2203 -0.0615 0.109 Uiso 1 1 calc R . .
H9C H 0.7983 1.1487 -0.1012 0.109 Uiso 1 1 calc R . .
C10 C 0.8837(7) 1.0838(6) -0.0892(6) 0.053(3) Uiso 1 1 d . . .
H10A H 0.8917 1.0856 -0.1236 0.080 Uiso 1 1 calc R . .
H10B H 0.8373 1.0539 -0.1031 0.080 Uiso 1 1 calc R . .
H10C H 0.9170 1.0680 -0.0660 0.080 Uiso 1 1 calc R . .
C11 C 0.9776(11) 1.2707(11) 0.0948(10) 0.108(6) Uiso 1 1 d . . .
H11A H 1.0251 1.3002 0.1195 0.163 Uiso 1 1 calc R . .
H11B H 0.9521 1.2740 0.1192 0.163 Uiso 1 1 calc R . .
H11C H 0.9565 1.2833 0.0616 0.163 Uiso 1 1 calc R . .
C12 C 1.0137(9) 1.1852(9) 0.1175(8) 0.081(4) Uiso 1 1 d . . .
H12A H 1.0612 1.2153 0.1397 0.121 Uiso 1 1 calc R . .
H12B H 1.0129 1.1406 0.0983 0.121 Uiso 1 1 calc R . .
H12C H 0.9925 1.1855 0.1449 0.121 Uiso 1 1 calc R . .
C13 C 0.2111(12) 1.2075(12) -0.2440(11) 0.115(7) Uiso 1 1 d . . .
H13A H 0.2242 1.2324 -0.2665 0.138 Uiso 1 1 calc R . .
H13B H 0.1662 1.1726 -0.2716 0.138 Uiso 1 1 calc R . .
C14 C 0.2039(9) 1.2509(9) -0.1960(8) 0.081(4) Uiso 1 1 d . . .
H14A H 0.1601 1.2586 -0.2124 0.097 Uiso 1 1 calc R . .
H14B H 0.2414 1.2936 -0.1780 0.097 Uiso 1 1 calc R . .
C19 C 0.3121(12) 0.4836(11) 0.2709(10) 0.105(6) Uiso 1 1 d . . .
H19A H 0.2736 0.4428 0.2572 0.126 Uiso 1 1 calc R A .
H19B H 0.3549 0.4740 0.2864 0.126 Uiso 1 1 calc R . .
C20 C 0.3110(15) 0.5269(14) 0.3148(13) 0.134(8) Uiso 1 1 d . A .
H20A H 0.3398 0.5225 0.3514 0.161 Uiso 1 1 calc R . .
H20B H 0.2635 0.5137 0.3106 0.161 Uiso 1 1 calc R . .
C21 C 0.3996(10) 0.6235(10) 0.3734(9) 0.096(5) Uiso 1 1 d . . .
H21A H 0.3979 0.6222 0.4103 0.145 Uiso 1 1 calc R A .
H21B H 0.4210 0.6690 0.3796 0.145 Uiso 1 1 calc R . .
H21C H 0.4264 0.5970 0.3622 0.145 Uiso 1 1 calc R . .
C22 C 0.2866(9) 0.6305(10) 0.3452(8) 0.088(5) Uiso 1 1 d . . .
H22A H 0.2877 0.6269 0.3822 0.131 Uiso 1 1 calc R A .
H22B H 0.2396 0.6091 0.3136 0.131 Uiso 1 1 calc R . .
H22C H 0.3026 0.6769 0.3517 0.131 Uiso 1 1 calc R . .
C23 C 0.3548(10) 0.4762(10) 0.1965(9) 0.093(5) Uiso 1 1 d . . .
H23A H 0.3410 0.4282 0.1822 0.140 Uiso 1 1 calc R A .
H23B H 0.4013 0.4959 0.2288 0.140 Uiso 1 1 calc R . .
H23C H 0.3536 0.4896 0.1635 0.140 Uiso 1 1 calc R . .
C24 C 0.2397(11) 0.4704(12) 0.1743(10) 0.111(6) Uiso 1 1 d . . .
H24A H 0.2257 0.4224 0.1593 0.167 Uiso 1 1 calc R A .
H24B H 0.2364 0.4844 0.1413 0.167 Uiso 1 1 calc R . .
H24C H 0.2096 0.4851 0.1913 0.167 Uiso 1 1 calc R . .
C25 C 0.9212(8) 1.2695(8) 0.6353(7) 0.065(3) Uiso 1 1 d . . .
H25A H 0.9703 1.2824 0.6622 0.078 Uiso 1 1 calc R . .
H25B H 0.9076 1.3091 0.6432 0.078 Uiso 1 1 calc R . .
C26 C 0.8791(6) 1.2186(7) 0.6472(6) 0.054(3) Uiso 1 1 d . . .
H26A H 0.8828 1.2380 0.6880 0.065 Uiso 1 1 calc R . .
H26B H 0.8972 1.1818 0.6449 0.065 Uiso 1 1 calc R . .
C27 C 0.9311(8) 1.2932(8) 0.5536(7) 0.069(4) Uiso 1 1 d . . .
H27A H 0.9802 1.3172 0.5783 0.103 Uiso 1 1 calc R . .
H27B H 0.9057 1.3233 0.5591 0.103 Uiso 1 1 calc R . .
H27C H 0.9222 1.2749 0.5115 0.103 Uiso 1 1 calc R . .
C28 C 0.9531(10) 1.2052(10) 0.5648(9) 0.090(5) Uiso 1 1 d . . .
H28A H 1.0010 1.2341 0.5886 0.135 Uiso 1 1 calc R . .
H28B H 0.9441 1.1862 0.5227 0.135 Uiso 1 1 calc R . .
H28C H 0.9444 1.1700 0.5788 0.135 Uiso 1 1 calc R . .
C29 C 0.7705(7) 1.2420(7) 0.6183(6) 0.058(3) Uiso 1 1 d . . .
H29A H 0.7694 1.2466 0.6566 0.087 Uiso 1 1 calc R . .
H29B H 0.7236 1.2267 0.5871 0.087 Uiso 1 1 calc R . .
H29C H 0.7962 1.2846 0.6212 0.087 Uiso 1 1 calc R . .
C30 C 0.7680(7) 1.1323(7) 0.6044(6) 0.060(3) Uiso 1 1 d . . .
H30A H 0.7713 1.1410 0.6447 0.090 Uiso 1 1 calc R . .
H30B H 0.7882 1.0986 0.5939 0.090 Uiso 1 1 calc R . .
H30C H 0.7197 1.1167 0.5759 0.090 Uiso 1 1 calc R . .
C31 C 0.1085(10) 1.1777(10) 0.4050(9) 0.090(5) Uiso 1 1 d . . .
H31A H 0.0681 1.1460 0.4022 0.108 Uiso 1 1 calc R . .
H31B H 0.1295 1.2131 0.4453 0.108 Uiso 1 1 calc R . .
C32 C 0.0853(11) 1.2040(12) 0.3671(10) 0.106(6) Uiso 1 1 d . . .
H32A H 0.1025 1.2521 0.3896 0.127 Uiso 1 1 calc R . .
H32B H 0.0348 1.1891 0.3518 0.127 Uiso 1 1 calc R . .
C33 C 0.0416(9) 1.1586(9) 0.2600(8) 0.088(5) Uiso 1 1 d . . .
H33A H 0.0129 1.1862 0.2574 0.132 Uiso 1 1 calc R . .
H33B H 0.0166 1.1169 0.2591 0.132 Uiso 1 1 calc R . .
H33C H 0.0533 1.1500 0.2260 0.132 Uiso 1 1 calc R . .
C34 C 0.1370(11) 1.2530(11) 0.3188(10) 0.106(6) Uiso 1 1 d . . .
H34A H 0.1056 1.2779 0.3127 0.159 Uiso 1 1 calc R . .
H34B H 0.1547 1.2481 0.2886 0.159 Uiso 1 1 calc R . .
H34C H 0.1751 1.2766 0.3587 0.159 Uiso 1 1 calc R . .
C35 C 0.1256(9) 1.0766(8) 0.3992(8) 0.077(4) Uiso 1 1 d . . .
H35A H 0.1217 1.0805 0.4364 0.116 Uiso 1 1 calc R . .
H35B H 0.1537 1.0494 0.3932 0.116 Uiso 1 1 calc R . .
H35C H 0.0800 1.0561 0.3656 0.116 Uiso 1 1 calc R . .
C36 C 0.2282(7) 1.1825(8) 0.4581(7) 0.067(4) Uiso 1 1 d . . .
H36A H 0.2227 1.1845 0.4943 0.101 Uiso 1 1 calc R . .
H36B H 0.2445 1.2271 0.4600 0.101 Uiso 1 1 calc R . .
H36C H 0.2615 1.1609 0.4549 0.101 Uiso 1 1 calc R . .
C17 C 0.2309(10) 1.2857(10) -0.0918(9) 0.091(5) Uiso 1 1 d . . .
H17A H 0.1999 1.3111 -0.0963 0.136 Uiso 1 1 calc R . .
H17B H 0.2768 1.3134 -0.0822 0.136 Uiso 1 1 calc R . .
H17C H 0.2328 1.2710 -0.0595 0.136 Uiso 1 1 calc R . .
N6 N 0.2052(5) 1.2273(6) -0.1488(6) 0.063(3) Uani 1 1 d . . .
C18 C 0.1355(10) 1.1925(10) -0.1590(9) 0.097(5) Uiso 1 1 d . . .
H18A H 0.1098 1.2229 -0.1579 0.145 Uiso 1 1 calc R . .
H18B H 0.1380 1.1757 -0.1278 0.145 Uiso 1 1 calc R . .
H18C H 0.1123 1.1558 -0.1981 0.145 Uiso 1 1 calc R . .
C15 C 0.3270(13) 1.2138(14) -0.2171(12) 0.129(6) Uiso 1 1 d . . .
H15A H 0.3235 1.2163 -0.2550 0.194 Uiso 1 1 calc R . .
H15B H 0.3597 1.1918 -0.2042 0.194 Uiso 1 1 calc R . .
H15F H 0.3429 1.2583 -0.1867 0.194 Uiso 1 1 calc R . .
N5 N 0.2613(5) 1.1774(6) -0.2248(5) 0.060(3) Uani 1 1 d . . .
C16 C 0.2578(13) 1.1011(13) -0.2827(12) 0.129(6) Uiso 1 1 d . . .
H16B H 0.2572 1.1100 -0.3176 0.194 Uiso 1 1 calc R . .
H16C H 0.2163 1.0648 -0.2948 0.194 Uiso 1 1 calc R . .
H16D H 0.2982 1.0893 -0.2655 0.194 Uiso 1 1 calc R . .
C6 C 0.4049(12) 0.6214(12) -0.3451(11) 0.114(7) Uiso 1 1 d . . .
H6A H 0.4016 0.6201 -0.3841 0.172 Uiso 1 1 calc R A .
H6B H 0.4363 0.5992 -0.3302 0.172 Uiso 1 1 calc R . .
H6C H 0.4221 0.6672 -0.3169 0.172 Uiso 1 1 calc R . .
N1 N 0.3341(7) 0.5869(7) -0.3515(6) 0.083(4) Uiso 1 1 d . A .
C5 C 0.2833(11) 0.6149(11) -0.3764(10) 0.108(6) Uiso 1 1 d . . .
H5A H 0.2820 0.6153 -0.4145 0.162 Uiso 1 1 calc R A .
H5B H 0.2955 0.6599 -0.3485 0.162 Uiso 1 1 calc R . .
H5C H 0.2382 0.5883 -0.3832 0.162 Uiso 1 1 calc R . .
C3 C 0.3353(15) 0.4553(16) -0.2980(14) 0.157(10) Uiso 1 1 d . . .
H3A H 0.3114 0.4079 -0.3203 0.235 Uiso 1 1 calc R A .
H3B H 0.3501 0.4659 -0.2552 0.235 Uiso 1 1 calc R . .
H3C H 0.3754 0.4687 -0.3055 0.235 Uiso 1 1 calc R . .
N2 N 0.2930(9) 0.4873(9) -0.3158(8) 0.100(5) Uiso 1 1 d . A .
C4 C 0.2206(16) 0.4566(18) -0.3109(16) 0.170(12) Uiso 1 1 d . . .
H4A H 0.2023 0.4088 -0.3326 0.255 Uiso 1 1 calc R A .
H4B H 0.1870 0.4757 -0.3284 0.255 Uiso 1 1 calc R . .
H4C H 0.2302 0.4673 -0.2689 0.255 Uiso 1 1 calc R . .
C1P C 0.6022(6) 1.1039(6) 0.0481(5) 0.051(3) Uiso 1 1 d D . .
H1PA H 0.6468 1.1358 0.0669 0.061 Uiso 1 1 calc R . .
C2P C 0.5938(6) 1.0324(6) 0.0300(6) 0.056(3) Uiso 1 1 d D . .
C3P C 0.5292(5) 0.9896(5) 0.0050(5) 0.047(3) Uiso 1 1 d D . .
C4P C 0.5184(5) 0.9186(5) -0.0143(5) 0.051(3) Uiso 1 1 d D . .
C5P C 0.4515(5) 0.8771(6) -0.0382(5) 0.049(3) Uiso 1 1 d D . .
H5PA H 0.4438 0.8315 -0.0483 0.059 Uiso 1 1 calc R . .
C6P C 0.5720(6) 0.9001(6) -0.0052(6) 0.057(3) Uiso 1 1 d D . .
H6PA H 0.5650 0.8545 -0.0176 0.068 Uiso 1 1 calc R . .
C7P C 0.6400(6) 0.9450(6) 0.0223(6) 0.056(3) Uiso 1 1 d D . .
H7PA H 0.6773 0.9290 0.0284 0.067 Uiso 1 1 calc R . .
C8P C 0.6528(6) 1.0156(6) 0.0414(6) 0.061(3) Uiso 1 1 d D . .
H8PA H 0.6975 1.0473 0.0599 0.073 Uiso 1 1 calc R . .
C1F C 0.6086(8) 1.0810(8) -0.2111(9) 0.103(6) Uiso 1 1 d DU . .
H1FA H 0.6473 1.1195 -0.1953 0.124 Uiso 1 1 calc R . .
C2F C 0.6154(7) 1.0139(7) -0.2228(8) 0.082(4) Uiso 1 1 d DU . .
C3F C 0.5583(5) 0.9636(6) -0.2492(7) 0.072(4) Uiso 1 1 d DU . .
C4F C 0.5619(7) 0.8964(7) -0.2654(7) 0.080(4) Uiso 1 1 d DU . .
C5F C 0.5028(7) 0.8451(9) -0.2914(9) 0.102(6) Uiso 1 1 d DU . .
H5FA H 0.5072 0.8029 -0.2988 0.122 Uiso 1 1 calc R . .
C6F C 0.6206(8) 0.8904(9) -0.2540(9) 0.113(6) Uiso 1 1 d DU . .
H6FA H 0.6230 0.8475 -0.2672 0.136 Uiso 1 1 calc R . .
C7F C 0.6858(9) 0.9478(8) -0.2207(9) 0.099(5) Uiso 1 1 d DU . .
H7FA H 0.7288 0.9415 -0.2088 0.119 Uiso 1 1 calc R . .
C8F C 0.6820(9) 1.0150(9) -0.2065(10) 0.112(6) Uiso 1 1 d DU . .
H8FA H 0.7207 1.0540 -0.1884 0.134 Uiso 1 1 calc R . .
C9F C 0.4356(8) 0.8463(8) -0.3088(8) 0.092(5) Uiso 1 1 d DU . .
H9FA H 0.3961 0.8079 -0.3293 0.110 Uiso 1 1 calc R . .
C10F C 0.4328(9) 0.9159(8) -0.2914(8) 0.115(6) Uiso 1 1 d DU . .
C11F C 0.4924(6) 0.9673(7) -0.2645(6) 0.073(4) Uiso 1 1 d DU . .
C12F C 0.4839(8) 1.0335(7) -0.2527(7) 0.086(5) Uiso 1 1 d DU . .
C13F C 0.5439(6) 1.0841(7) -0.2241(7) 0.073(4) Uiso 1 1 d DU . .
H13C H 0.5410 1.1268 -0.2115 0.088 Uiso 1 1 calc R . .
C14F C 0.4250(9) 1.0401(10) -0.2675(10) 0.127(7) Uiso 1 1 d DU . .
H14E H 0.4218 1.0828 -0.2586 0.153 Uiso 1 1 calc R . .
C15F C 0.3624(11) 0.9825(10) -0.2980(12) 0.160(10) Uiso 1 1 d DU . .
H15E H 0.3190 0.9879 -0.3114 0.192 Uiso 1 1 calc R . .
C16F C 0.3664(8) 0.9151(8) -0.3084(7) 0.082(4) Uiso 1 1 d DU . .
H16A H 0.3278 0.8764 -0.3247 0.098 Uiso 1 1 calc R . .
N001 N 0.7215(11) 1.3378(11) 0.5037(10) 0.120(6) Uiso 1 1 d . . .
O001 O 0.7665(7) 1.3233(7) 0.5264(6) 0.102(4) Uiso 1 1 d . . .
O002 O 0.7065(8) 1.3898(8) 0.5260(7) 0.115(4) Uiso 1 1 d . . .
O003 O 0.6675(9) 1.2988(9) 0.4593(8) 0.134(5) Uiso 1 1 d . . .
N002 N 0.9468(5) 0.9955(5) 0.0376(4) 0.042(2) Uiso 1 1 d . . .
O004 O 0.9069(4) 1.0188(4) 0.0095(3) 0.0413(16) Uiso 1 1 d . . .
O005 O 0.9541(4) 0.9443(4) 0.0091(4) 0.0533(19) Uiso 1 1 d . . .
O006 O 0.9760(4) 1.0211(4) 0.0920(4) 0.056(2) Uiso 1 1 d . . .
N003 N 0.0942(8) 1.0029(7) -0.2624(7) 0.085(4) Uiso 1 1 d D . .
O007 O 0.1199(11) 0.9802(11) -0.2942(10) 0.162(7) Uiso 1 1 d D . .
O008 O 0.1285(8) 1.0323(8) -0.2146(8) 0.120(5) Uiso 1 1 d D . .
O009 O 0.0350(10) 1.0055(10) -0.2929(9) 0.144(6) Uiso 1 1 d D . .
N004 N 0.5626(6) 1.1540(5) 0.5477(5) 0.061(3) Uiso 1 1 d D . .
O010 O 0.5996(6) 1.1168(6) 0.5566(6) 0.091(3) Uiso 1 1 d D . .
O011 O 0.5962(5) 1.2095(5) 0.5615(5) 0.079(3) Uiso 1 1 d D . .
O012 O 0.4977(7) 1.1319(7) 0.5239(6) 0.112(4) Uiso 1 1 d D . .
N005 N 0.2061(8) 0.3072(8) 0.1876(7) 0.059(5) Uiso 0.566(14) 1 d PD B 1
O013 O 0.1902(7) 0.3083(7) 0.2306(6) 0.047(4) Uiso 0.566(14) 1 d PD B 1
O014 O 0.2619(7) 0.3132(8) 0.1888(7) 0.055(4) Uiso 0.566(14) 1 d PD B 1
O015 O 0.1563(11) 0.3001(12) 0.1393(9) 0.100(7) Uiso 0.566(14) 1 d PD B 1
N05X N 0.2314(14) 0.2972(12) 0.1213(12) 0.101(6) Uiso 0.434(14) 1 d PD B 2
O13X O 0.2445(15) 0.3019(15) 0.0781(12) 0.101(6) Uiso 0.434(14) 1 d PD B 2
O14X O 0.2764(14) 0.3101(16) 0.1684(12) 0.101(6) Uiso 0.434(14) 1 d PD B 2
O15X O 0.1714(13) 0.2828(17) 0.1216(14) 0.101(6) Uiso 0.434(14) 1 d PD B 2
N006 N 0.319(2) 0.734(2) -0.0940(19) 0.120(11) Uiso 0.50 1 d PD . 1
O017 O 0.724(2) 1.270(2) 0.1347(14) 0.152(13) Uiso 0.50 1 d PD . 1
O018 O 0.3658(17) 0.7253(18) -0.1039(15) 0.128(10) Uiso 0.50 1 d PD C 1
O016 O 0.6695(13) 1.2491(13) 0.0299(11) 0.091(7) Uiso 0.50 1 d PD . 1
O61 O 0.270(3) 0.730(3) -0.077(3) 0.205(19) Uiso 0.50 1 d P D 2
O1 O 0.4833(11) 0.4702(11) 0.5558(10) 0.171(7) Uiso 1 1 d . . .
O2 O 0.1838(11) 0.5931(11) -0.3125(10) 0.157(7) Uiso 1 1 d . . .
O3 O 0.5862(19) 0.696(2) 0.0691(17) 0.284(16) Uiso 1 1 d . . .
O4 O 0.6185(15) 0.8426(16) 0.4594(14) 0.226(11) Uiso 1 1 d . . .
O7 O 0.5036(17) 0.7213(18) -0.0305(16) 0.127(10) Uiso 0.50 1 d P E 1
O11 O 0.4871(14) 1.2836(14) 0.0670(13) 0.098(7) Uiso 0.50 1 d P F 2
O12 O 0.1790(12) 0.4641(13) 0.3659(11) 0.186(8) Uiso 1 1 d . . .
O14 O 0.4198(12) 0.5496(12) 0.4936(11) 0.175(8) Uiso 1 1 d . . .
O15 O 0.0991(8) 0.3700(9) 0.2504(8) 0.129(5) Uiso 1 1 d . . .
O19 O 0.3998(5) 1.0096(5) 0.4743(4) 0.060(2) Uiso 1 1 d . . .
O21 O 0.2902(6) 1.0523(6) 0.4741(5) 0.081(3) Uiso 1 1 d . . .
O23 O 1.0422(8) 1.1078(8) -0.1039(7) 0.113(4) Uiso 1 1 d . . .
O24 O 0.3108(8) 0.2881(9) 0.4037(7) 0.123(5) Uiso 1 1 d . . .
O26 O 1.1205(10) 1.2294(10) -0.0368(9) 0.147(6) Uiso 1 1 d . . .
O27 O 0.2778(10) 0.4129(10) -0.1859(9) 0.154(6) Uiso 1 1 d . . .
O29 O 0.1496(13) 0.2557(13) -0.3901(11) 0.193(9) Uiso 1 1 d . . .
O30 O 0.9827(10) 1.3081(10) 0.2449(9) 0.150(6) Uiso 1 1 d . . .
O32 O 0.5304(17) 0.5950(18) -0.1970(16) 0.256(13) Uiso 1 1 d . . .
O33 O 0.5125(8) 0.6238(8) 0.3090(7) 0.116(4) Uiso 1 1 d . . .
O34 O 0.8356(10) 1.0308(11) 0.5264(9) 0.157(6) Uiso 1 1 d . . .
O35 O 0.1706(9) 0.8182(9) 0.2342(8) 0.139(6) Uiso 1 1 d . . .
O37 O 0.5356(11) 0.7578(11) 0.2471(10) 0.164(7) Uiso 1 1 d . . .
O38 O 0.5952(16) 0.7183(16) 0.4259(14) 0.234(12) Uiso 1 1 d . . .
O39 O 0.342(2) 1.247(2) -0.358(2) 0.166(14) Uiso 0.50 1 d P . .
O40 O 0.4835(13) 0.4832(13) 0.6699(11) 0.190(9) Uiso 1 1 d . . .
O41 O 0.1618(12) 0.5959(12) 0.1804(11) 0.178(8) Uiso 1 1 d . . .
O46 O 0.9827(8) 1.2382(8) 0.4391(7) 0.126(5) Uiso 1 1 d . . .
O47 O 0.3141(8) 0.3636(8) 0.3390(7) 0.125(5) Uiso 1 1 d . . .
O49 O 0.9744(11) 1.3046(11) 0.3560(10) 0.161(7) Uiso 1 1 d . . .
O50 O 0.0371(12) 0.9677(13) 0.2224(11) 0.184(8) Uiso 1 1 d . . .
O51 O 0.1987(19) 0.354(2) -0.5033(18) 0.146(12) Uiso 0.50 1 d P . .
O52 O 0.4002(15) 1.3342(15) -0.2589(13) 0.108(8) Uiso 0.50 1 d P . .
O53 O 0.2938(10) 0.4535(10) 0.4231(9) 0.147(6) Uiso 1 1 d . . .
O54 O 0.0951(12) 0.3169(13) -0.4616(11) 0.187(8) Uiso 1 1 d . . .
O56 O 0.1409(12) 0.5773(13) 0.3802(11) 0.182(8) Uiso 1 1 d . . .
O58 O 0.4993(12) 0.7493(13) 0.1404(11) 0.183(8) Uiso 1 1 d . . .
O59 O 0.6382(16) 1.2461(17) -0.1670(15) 0.123(9) Uiso 0.50 1 d P . .
O60 O 0.8851(17) 1.3646(17) 0.2000(15) 0.127(10) Uiso 0.50 1 d P . .
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
N2H Pd1 N1A 88.7(10) . .
N2H Pd1 N2 94.1(11) . .
N1A Pd1 N2 176.9(5) . .
N2H Pd1 N1 173.9(8) . .
N1A Pd1 N1 92.5(5) . .
N2 Pd1 N1 84.6(6) . .
N2H Pd1 N1E 13.3(9) . .
N1A Pd1 N1E 88.4(9) . .
N2 Pd1 N1E 94.7(10) . .
N1 Pd1 N1E 172.6(7) . .
N2A Pd2 N1D 87.4(3) . .
N2A Pd2 N4 176.0(3) . .
N1D Pd2 N4 94.0(4) . .
N2A Pd2 N3 92.4(3) . .
N1D Pd2 N3 179.7(5) . .
N4 Pd2 N3 86.3(4) . .
N3A Pd3 N1C 88.9(3) . .
N3A Pd3 N5 93.2(4) . .
N1C Pd3 N5 177.7(4) . .
N3A Pd3 N6 178.1(3) . .
N1C Pd3 N6 92.4(4) . .
N5 Pd3 N6 85.5(5) . .
N1H Pd4 N2E 10.5(11) . .
N1H Pd4 N1B 86.7(12) . .
N2E Pd4 N1B 87.6(13) . .
N1H Pd4 N7 175.3(7) . .
N2E Pd4 N7 174.1(8) . .
N1B Pd4 N7 93.6(4) . .
N1H Pd4 N8 93.8(12) . .
N2E Pd4 N8 92.8(13) . .
N1B Pd4 N8 179.5(4) . .
N7 Pd4 N8 85.9(4) . .
N2B Pd5 N2D 88.5(4) . .
N2B Pd5 N9 92.6(4) . .
N2D Pd5 N9 178.6(4) . .
N2B Pd5 N10 176.9(4) . .
N2D Pd5 N10 91.9(4) . .
N9 Pd5 N10 86.9(4) . .
N3B Pd6 N2C 86.6(3) . .
N3B Pd6 N11 93.1(3) . .
N2C Pd6 N11 179.6(4) . .
N3B Pd6 N12 177.5(4) . .
N2C Pd6 N12 92.9(3) . .
N11 Pd6 N12 87.3(3) . .
C1A N1A C5A 119.7(10) . .
C1A N1A Pd1 120.9(8) . .
C5A N1A Pd1 119.4(9) . .
C6A N2A C10A 118.4(9) . .
C6A N2A Pd2 117.9(7) . .
C10A N2A Pd2 123.2(6) . .
C15A N3A C11A 120.1(8) . .
C15A N3A Pd3 117.3(7) . .
C11A N3A Pd3 122.4(6) . .
C16A N4A C17A 115.2(8) . .
C17A N5A C18A 113.9(8) . .
C18A N6A C16A 116.4(8) . .
N1A C1A C2A 123.2(11) . .
C3A C2A C1A 116.2(11) . .
C4A C3A C2A 119.1(10) . .
C4A C3A C16A 120.6(9) . .
C2A C3A C16A 120.2(10) . .
C3A C4A C5A 120.1(11) . .
N1A C5A C4A 121.4(12) . .
N2A C6A C7A 121.6(10) . .
C8A C7A C6A 119.2(9) . .
C7A C8A C9A 119.1(10) . .
C7A C8A C17A 118.7(8) . .
C9A C8A C17A 122.2(9) . .
C10A C9A C8A 119.3(10) . .
C9A C10A N2A 122.2(9) . .
C12A C11A N3A 122.2(10) . .
C11A C12A C13A 120.4(10) . .
C14A C13A C12A 117.8(8) . .
C14A C13A C18A 120.9(8) . .
C12A C13A C18A 121.3(9) . .
C13A C14A C15A 120.1(9) . .
N3A C15A C14A 119.3(9) . .
N4A C16A N6A 123.4(9) . .
N4A C16A C3A 118.6(8) . .
N6A C16A C3A 117.9(9) . .
N5A C17A N4A 125.4(8) . .
N5A C17A C8A 116.4(8) . .
N4A C17A C8A 118.1(8) . .
N6A C18A N5A 125.6(8) . .
N6A C18A C13A 119.1(8) . .
N5A C18A C13A 115.3(8) . .
C5B N1B C1B 120.4(9) . .
C5B N1B Pd4 118.2(7) . .
C1B N1B Pd4 121.4(7) . .
C10B N2B C6B 119.7(9) . .
C10B N2B Pd5 121.1(7) . .
C6B N2B Pd5 119.2(7) . .
C15B N3B C11B 117.8(8) . .
C15B N3B Pd6 119.9(7) . .
C11B N3B Pd6 122.0(7) . .
C16B N4B C17B 115.7(8) . .
C17B N5B C18B 115.1(8) . .
C18B N6B C16B 113.5(8) . .
N1B C1B C2B 122.7(9) . .
C1B C2B C3B 118.8(10) . .
C4B C3B C2B 118.0(9) . .
C4B C3B C16B 121.4(9) . .
C2B C3B C16B 120.6(9) . .
C3B C4B C5B 119.9(10) . .
N1B C5B C4B 120.2(11) . .
C7B C6B N2B 119.6(10) . .
C8B C7B C6B 119.8(9) . .
C7B C8B C9B 119.2(9) . .
C7B C8B C17B 119.9(9) . .
C9B C8B C17B 121.0(8) . .
C10B C9B C8B 120.2(9) . .
N2B C10B C9B 121.4(9) . .
C12B C11B N3B 120.1(9) . .
C13B C12B C11B 121.5(9) . .
C12B C13B C14B 119.3(9) . .
C12B C13B C18B 122.4(9) . .
C14B C13B C18B 118.1(9) . .
C15B C14B C13B 118.3(10) . .
N3B C15B C14B 123.0(10) . .
N4B C16B N6B 124.7(8) . .
N4B C16B C3B 117.9(8) . .
N6B C16B C3B 117.4(8) . .
N5B C17B N4B 125.2(9) . .
N5B C17B C8B 116.9(8) . .
N4B C17B C8B 118.0(8) . .
N5B C18B N6B 125.9(8) . .
N5B C18B C13B 118.1(8) . .
N6B C18B C13B 116.0(8) . .
C1C N1C C5C 117.6(8) . .
C1C N1C Pd3 121.7(6) . .
C5C N1C Pd3 120.7(7) . .
C7C N2C C11C 120.7(8) . .
C7C N2C Pd6 121.9(6) . .
C11C N2C Pd6 117.4(6) . .
N1C C1C C2C 123.3(9) . .
C3C C2C C1C 120.6(10) . .
C2C C3C C4C 117.8(8) . .
C2C C3C C6C 119.6(9) . .
C4C C3C C6C 122.6(9) . .
C5C C4C C3C 119.1(9) . .
N1C C5C C4C 121.3(9) . .
C12C C6C C3C 121.4(9) . .
N2C C7C C8C 120.6(9) . .
C9C C8C C7C 121.5(9) . .
C8C C9C C10C 116.7(8) . .
C8C C9C C12C 117.8(9) . .
C10C C9C C12C 125.5(9) . .
C11C C10C C9C 120.4(9) . .
N2C C11C C10C 120.2(9) . .
C6C C12C C9C 124.1(9) . .
C5D N1D C1D 121.4(10) . .
C5D N1D Pd2 119.6(8) . .
C1D N1D Pd2 118.9(7) . .
C11D N2D C7D 120.4(12) . .
C11D N2D Pd5 120.7(10) . .
C7D N2D Pd5 118.6(9) . .
C2D C1D N1D 118.5(12) . .
C1D C2D C3D 121.6(13) . .
C4D C3D C2D 118.0(11) . .
C4D C3D C6D 127.4(16) . .
C2D C3D C6D 114.6(13) . .
C3D C4D C5D 120.1(13) . .
N1D C5D C4D 120.3(13) . .
C12D C6D C3D 121.9(18) . .
C8D C7D N2D 121.6(15) . .
C7D C8D C9D 117.6(16) . .
C10D C9D C8D 120.7(14) . .
C10D C9D C12D 125.3(17) . .
C8D C9D C12D 113.9(16) . .
C9D C10D C11D 122.7(15) . .
N2D C11D C10D 116.5(16) . .
C6D C12D C9D 122.4(17) . .
C1E N1E C5E 121.0(16) . .
C1E N1E Pd1 123.3(14) . .
C5E N1E Pd1 115.1(14) . .
C7E N2E C11E 121.0(18) . .
C7E N2E Pd4 121.4(15) . .
C11E N2E Pd4 117.6(17) . .
N1E C1E C2E 119.5(17) . .
C3E C2E C1E 122.9(17) . .
C2E C3E C4E 118.2(15) . .
C2E C3E C6E 119.1(17) . .
C4E C3E C6E 122.1(17) . .
C3E C4E C5E 117.6(16) . .
N1E C5E C4E 119.6(16) . .
C12E C6E C3E 122.0(18) . .
N2E C7E C8E 118.2(18) . .
C9E C8E C7E 122.4(18) . .
C10E C9E C8E 116.6(16) . .
C10E C9E C12E 126.5(18) . .
C8E C9E C12E 116.6(17) . .
C9E C10E C11E 120.5(17) . .
N2E C11E C10E 119.5(19) . .
C6E C12E C9E 117.6(17) . .
C1H N1H C5H 118.0(17) . .
C1H N1H Pd4 122.1(14) . .
C5H N1H Pd4 119.6(15) . .
C7H N2H C11H 120.6(17) . .
C7H N2H Pd1 125.6(15) . .
C11H N2H Pd1 113.7(15) . .
N1H C1H C2H 122.8(18) . .
C3H C2H C1H 121.8(17) . .
C2H C3H C4H 116.8(14) . .
C2H C3H C6H 119.2(17) . .
C4H C3H C6H 124.0(17) . .
C3H C4H C5H 120.4(16) . .
N1H C5H C4H 119.6(17) . .
C12H C6H C3H 122.0(17) . .
N2H C7H C8H 120.4(18) . .
C9H C8H C7H 122.0(18) . .
C10H C9H C8H 114.6(16) . .
C10H C9H C12H 128.7(18) . .
C8H C9H C12H 116.5(17) . .
C9H C10H C11H 122.8(18) . .
N2H C11H C10H 118.7(18) . .
C6H C12H C9H 121.1(17) . .
C10 N3 C9 111.3(10) . .
C10 N3 C7 111.0(10) . .
C9 N3 C7 105.3(10) . .
C10 N3 Pd2 110.9(7) . .
C9 N3 Pd2 111.6(8) . .
C7 N3 Pd2 106.5(8) . .
C11 N4 C12 114.1(14) . .
C11 N4 C8 105.9(14) . .
C12 N4 C8 112.5(12) . .
C11 N4 Pd2 107.7(11) . .
C12 N4 Pd2 113.6(9) . .
C8 N4 Pd2 102.2(11) . .
C21 N7 C20 103.5(15) . .
C21 N7 C22 111.5(13) . .
C20 N7 C22 113.5(15) . .
C21 N7 Pd4 109.7(10) . .
C20 N7 Pd4 103.2(12) . .
C22 N7 Pd4 114.6(9) . .
C24 N8 C23 112.0(14) . .
C24 N8 C19 110.1(15) . .
C23 N8 C19 111.1(13) . .
C24 N8 Pd4 107.9(11) . .
C23 N8 Pd4 110.2(10) . .
C19 N8 Pd4 105.2(11) . .
C30 N9 C26 110.6(9) . .
C30 N9 C29 106.7(9) . .
C26 N9 C29 109.9(10) . .
C30 N9 Pd5 116.6(8) . .
C26 N9 Pd5 105.4(7) . .
C29 N9 Pd5 107.5(7) . .
C27 N10 C28 103.7(11) . .
C27 N10 C25 110.0(11) . .
C28 N10 C25 110.2(11) . .
C27 N10 Pd5 114.1(9) . .
C28 N10 Pd5 113.4(10) . .
C25 N10 Pd5 105.5(8) . .
C31 N11 C35 105.2(12) . .
C31 N11 C36 110.1(12) . .
C35 N11 C36 113.7(10) . .
C31 N11 Pd6 105.3(8) . .
C35 N11 Pd6 111.8(9) . .
C36 N11 Pd6 110.3(8) . .
C34 N12 C33 111.6(13) . .
C34 N12 C32 105.1(14) . .
C33 N12 C32 110.6(12) . .
C34 N12 Pd6 109.1(10) . .
C33 N12 Pd6 114.4(9) . .
C32 N12 Pd6 105.4(9) . .
C2 C1 N1 122(2) . .
C1 C2 N2 119(3) . .
C8 C7 N3 113.0(15) . .
C7 C8 N4 121.3(18) . .
C14 C13 N5 113.4(18) . .
C13 C14 N6 114.8(16) . .
C20 C19 N8 119(2) . .
C19 C20 N7 123(2) . .
C26 C25 N10 109.3(12) . .
C25 C26 N9 111.1(10) . .
C32 C31 N11 122.6(17) . .
C31 C32 N12 118.9(18) . .
C14 N6 C17 108.2(12) . .
C14 N6 C18 111.3(12) . .
C17 N6 C18 103.5(13) . .
C14 N6 Pd3 106.4(9) . .
C17 N6 Pd3 115.8(10) . .
C18 N6 Pd3 111.7(10) . .
C13 N5 C15 111.8(16) . .
C13 N5 C16 117.6(14) . .
C15 N5 C16 91.7(15) . .
C13 N5 Pd3 107.8(11) . .
C15 N5 Pd3 112.9(12) . .
C16 N5 Pd3 114.5(9) . .
C1 N1 C6 115.1(16) . .
C1 N1 C5 102.3(15) . .
C6 N1 C5 113.0(15) . .
C1 N1 Pd1 105.1(12) . .
C6 N1 Pd1 112.1(12) . .
C5 N1 Pd1 108.5(12) . .
C3 N2 C2 110(2) . .
C3 N2 C4 109(2) . .
C2 N2 C4 106.3(19) . .
C3 N2 Pd1 113.4(18) . .
C2 N2 Pd1 105.8(15) . .
C4 N2 Pd1 112.6(16) . .
C5P C1P C2P 120.7(11) 2_675 .
C3P C2P C8P 125.4(11) . .
C3P C2P C1P 116.8(10) . .
C8P C2P C1P 117.7(11) . .
C2P C3P C3P 122.5(12) . 2_675
C2P C3P C4P 118.7(9) . .
C3P C3P C4P 118.8(12) 2_675 .
C6P C4P C5P 125.3(11) . .
C6P C4P C3P 118.3(10) . .
C5P C4P C3P 116.3(9) . .
C1P C5P C4P 124.8(11) 2_675 .
C4P C6P C7P 123.2(12) . .
C6P C7P C8P 120.1(11) . .
C2P C8P C7P 114.2(11) . .
C13F C1F C2F 117.1(15) . .
C3F C2F C8F 129.4(14) . .
C3F C2F C1F 116.7(12) . .
C8F C2F C1F 113.8(13) . .
C2F C3F C11F 125.5(13) . .
C2F C3F C4F 118.9(11) . .
C11F C3F C4F 115.6(12) . .
C6F C4F C5F 123.8(15) . .
C6F C4F C3F 118.0(13) . .
C5F C4F C3F 118.2(13) . .
C4F C5F C9F 128.0(17) . .
C4F C6F C7F 122.9(16) . .
C8F C7F C6F 118.6(15) . .
C2F C8F C7F 111.8(15) . .
C5F C9F C10F 113.1(15) . .
C11F C10F C16F 130.1(14) . .
C11F C10F C9F 118.5(14) . .
C16F C10F C9F 111.4(13) . .
C10F C11F C3F 126.4(14) . .
C10F C11F C12F 114.5(11) . .
C3F C11F C12F 119.1(12) . .
C14F C12F C13F 124.2(15) . .
C14F C12F C11F 122.3(14) . .
C13F C12F C11F 113.5(12) . .
C12F C13F C1F 127.7(15) . .
C12F C14F C15F 120.6(18) . .
C14F C15F C16F 120.4(17) . .
C10F C16F C15F 111.9(14) . .
O001 N001 O003 124(2) . .
O001 N001 O002 128(2) . .
O003 N001 O002 105(2) . .
O006 N002 O004 119.8(9) . .
O006 N002 O005 121.3(9) . .
O004 N002 O005 118.9(9) . .
O008 N003 O007 117(2) . .
O008 N003 O009 127.0(19) . .
O007 N003 O009 112.0(19) . .
O011 N004 O012 124.4(12) . .
O011 N004 O010 112.8(11) . .
O012 N004 O010 122.7(12) . .
O014 N005 O013 126.4(15) . .
O014 N005 O015 118.9(17) . .
O013 N005 O015 114.7(16) . .
O14X N05X O13X 121(2) . .
O14X N05X O15X 112(2) . .
O13X N05X O15X 127(2) . .
O017 N006 O018 111(5) 2_675 .
O017 N006 O016 133(4) 2_675 2_675
O018 N006 O016 116(4) . 2_675
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N2H 1.99(2) .
Pd1 N1A 2.037(10) .
Pd1 N2 2.051(18) .
Pd1 N1 2.073(14) .
Pd1 N1E 2.10(2) .
Pd2 N2A 2.035(8) .
Pd2 N1D 2.059(8) .
Pd2 N4 2.077(11) .
Pd2 N3 2.088(8) .
Pd3 N3A 2.033(8) .
Pd3 N1C 2.036(8) .
Pd3 N5 2.036(9) .
Pd3 N6 2.050(10) .
Pd4 N1H 2.05(2) .
Pd4 N2E 2.05(2) .
Pd4 N1B 2.062(8) .
Pd4 N7 2.085(10) .
Pd4 N8 2.086(9) .
Pd5 N2B 2.026(9) .
Pd5 N2D 2.029(10) .
Pd5 N9 2.064(9) .
Pd5 N10 2.079(10) .
Pd6 N3B 2.016(8) .
Pd6 N2C 2.055(7) .
Pd6 N11 2.059(9) .
Pd6 N12 2.069(8) .
N1A C1A 1.293(16) .
N1A C5A 1.368(17) .
N2A C6A 1.327(13) .
N2A C10A 1.379(14) .
N3A C15A 1.359(12) .
N3A C11A 1.397(14) .
N4A C16A 1.341(13) .
N4A C17A 1.366(12) .
N5A C17A 1.321(11) .
N5A C18A 1.365(12) .
N6A C18A 1.312(12) .
N6A C16A 1.347(12) .
C1A C2A 1.453(17) .
C2A C3A 1.419(15) .
C3A C4A 1.379(17) .
C3A C16A 1.448(14) .
C4A C5A 1.388(17) .
C6A C7A 1.408(15) .
C7A C8A 1.378(15) .
C8A C9A 1.382(14) .
C8A C17A 1.479(14) .
C9A C10A 1.364(15) .
C11A C12A 1.313(16) .
C12A C13A 1.440(14) .
C13A C14A 1.395(14) .
C13A C18A 1.476(12) .
C14A C15A 1.422(13) .
N1B C5B 1.300(14) .
N1B C1B 1.315(14) .
N2B C10B 1.316(13) .
N2B C6B 1.395(13) .
N3B C15B 1.325(13) .
N3B C11B 1.389(13) .
N4B C16B 1.335(12) .
N4B C17B 1.341(12) .
N5B C17B 1.322(12) .
N5B C18B 1.330(12) .
N6B C18B 1.359(12) .
N6B C16B 1.354(12) .
C1B C2B 1.362(15) .
C2B C3B 1.394(14) .
C3B C4B 1.347(15) .
C3B C16B 1.463(13) .
C4B C5B 1.421(14) .
C6B C7B 1.385(14) .
C7B C8B 1.353(14) .
C8B C9B 1.386(14) .
C8B C17B 1.508(13) .
C9B C10B 1.364(15) .
C11B C12B 1.381(14) .
C12B C13B 1.323(14) .
C13B C14B 1.394(14) .
C13B C18B 1.487(13) .
C14B C15B 1.385(14) .
N1C C1C 1.337(13) .
N1C C5C 1.355(12) .
N2C C7C 1.305(12) .
N2C C11C 1.353(12) .
C1C C2C 1.363(14) .
C2C C3C 1.354(14) .
C3C C4C 1.402(14) .
C3C C6C 1.460(12) .
C4C C5C 1.401(13) .
C6C C12C 1.410(14) .
C7C C8C 1.390(13) .
C8C C9C 1.364(13) .
C9C C10C 1.389(14) .
C9C C12C 1.453(12) .
C10C C11C 1.385(13) .
N1D C5D 1.301(15) .
N1D C1D 1.370(14) .
N2D C11D 1.32(2) .
N2D C7D 1.46(2) .
C1D C2D 1.366(15) .
C2D C3D 1.41(2) .
C3D C4D 1.31(2) .
C3D C6D 1.478(19) .
C4D C5D 1.444(18) .
C6D C12D 1.26(2) .
C7D C8D 1.341(19) .
C8D C9D 1.40(3) .
C9D C10D 1.34(2) .
C9D C12D 1.57(2) .
C10D C11D 1.44(2) .
N1E C1E 1.320(18) .
N1E C5E 1.352(18) .
N2E C7E 1.329(19) .
N2E C11E 1.361(19) .
C1E C2E 1.370(19) .
C2E C3E 1.348(19) .
C3E C4E 1.391(19) .
C3E C6E 1.461(17) .
C4E C5E 1.427(19) .
C6E C12E 1.424(19) .
C7E C8E 1.41(2) .
C8E C9E 1.383(19) .
C9E C10E 1.360(19) .
C9E C12E 1.477(18) .
C10E C11E 1.41(2) .
N1H C1H 1.337(19) .
N1H C5H 1.359(18) .
N2H C7H 1.321(19) .
N2H C11H 1.340(19) .
C1H C2H 1.357(19) .
C2H C3H 1.355(19) .
C3H C4H 1.383(19) .
C3H C6H 1.455(17) .
C4H C5H 1.431(18) .
C6H C12H 1.428(19) .
C7H C8H 1.400(19) .
C8H C9H 1.375(19) .
C9H C10H 1.368(19) .
C9H C12H 1.470(17) .
C10H C11H 1.415(19) .
N3 C10 1.413(16) .
N3 C9 1.462(17) .
N3 C7 1.515(19) .
N4 C11 1.40(2) .
N4 C12 1.448(18) .
N4 C8 1.51(2) .
N7 C21 1.42(2) .
N7 C20 1.48(3) .
N7 C22 1.49(2) .
N8 C24 1.41(2) .
N8 C23 1.46(2) .
N8 C19 1.46(2) .
N9 C30 1.463(17) .
N9 C26 1.510(16) .
N9 C29 1.516(17) .
N10 C27 1.412(18) .
N10 C28 1.41(2) .
N10 C25 1.517(17) .
N11 C31 1.49(2) .
N11 C35 1.49(2) .
N11 C36 1.549(19) .
N12 C34 1.40(2) .
N12 C33 1.40(2) .
N12 C32 1.53(2) .
C1 C2 1.25(3) .
C1 N1 1.46(3) .
C2 N2 1.47(3) .
C7 C8 1.32(2) .
C13 C14 1.43(3) .
C13 N5 1.44(2) .
C14 N6 1.463(19) .
C19 C20 1.28(3) .
C25 C26 1.501(19) .
C31 C32 1.30(2) .
C17 N6 1.50(2) .
N6 C18 1.47(2) .
C15 N5 1.43(3) .
N5 C16 1.90(3) .
C6 N1 1.53(3) .
N1 C5 1.45(2) .
C3 N2 1.34(3) .
N2 C4 1.67(3) .
C1P C5P 1.315(16) 2_675
C1P C2P 1.498(15) .
C2P C3P 1.352(14) .
C2P C8P 1.394(15) .
C3P C3P 1.43(2) 2_675
C3P C4P 1.478(14) .
C4P C6P 1.307(14) .
C4P C5P 1.383(14) .
C5P C1P 1.315(16) 2_675
C6P C7P 1.419(16) .
C7P C8P 1.464(16) .
C1F C13F 1.375(9) .
C1F C2F 1.510(17) .
C2F C3F 1.310(15) .
C2F C8F 1.380(17) .
C3F C11F 1.402(9) .
C3F C4F 1.484(16) .
C4F C6F 1.275(17) .
C4F C5F 1.350(16) .
C5F C9F 1.407(9) .
C6F C7F 1.495(19) .
C7F C8F 1.485(19) .
C9F C10F 1.529(18) .
C10F C11F 1.356(16) .
C10F C16F 1.375(17) .
C11F C12F 1.505(16) .
C12F C14F 1.281(17) .
C12F C13F 1.351(16) .
C14F C15F 1.46(2) .
C15F C16F 1.498(19) .
N001 O001 1.13(2) .
N001 O003 1.25(2) .
N001 O002 1.32(2) .
N002 O006 1.220(12) .
N002 O004 1.249(11) .
N002 O005 1.258(12) .
N003 O008 1.106(19) .
N003 O007 1.21(2) .
N003 O009 1.30(2) .
N004 O011 1.196(13) .
N004 O012 1.267(15) .
N004 O010 1.303(13) .
N005 O014 1.203(15) .
N005 O013 1.277(16) .
N005 O015 1.292(18) .
N05X O14X 1.185(18) .
N05X O13X 1.278(19) .
N05X O15X 1.31(2) .
N006 O017 1.12(4) 2_675
N006 O018 1.181(19) .
N006 O016 1.51(4) 2_675
O017 N006 1.12(4) 2_675
O016 N006 1.51(4) 2_675
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2024-11-16T00:18:53+02:00
;
 Replaced the '\/Y' character sequence with the backslash character ('\')
 in multiple data values.
;
