#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/31/7103133.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_7103133
loop_
_publ_author_name
'Ono, Kosuke'
'Yoshizawa, Michito'
'Kato, Tatsuhisa'
'Fujita, Makoto'
_publ_section_title
;
 Three-metal-center spin interactions through the intercalation of
 metal azaporphines and porphines into an organic pillared coordination
 box.
;
_journal_issue                   20
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2328
_journal_page_last               2330
_journal_paper_doi               10.1039/b801701h
_journal_year                    2008
_chemical_formula_sum            'C168 H186 N64.75 O104.5 Pd6'
_chemical_formula_weight         5404.12
_chemical_name_systematic
;
?
;
_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                107.593(2)
_cell_angle_beta                 102.779(2)
_cell_angle_gamma                95.762(2)
_cell_formula_units_Z            2
_cell_length_a                   20.025(3)
_cell_length_b                   26.094(4)
_cell_length_c                   26.215(4)
_cell_measurement_reflns_used    50852
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      27.62
_cell_measurement_theta_min      1.95
_cell_volume                     12526(3)
_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 0.873
_diffrn_measured_fraction_theta_max 0.873
_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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            99554
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  0.9494
_exptl_absorpt_correction_T_min  0.9023
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5519
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.762
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3085
_refine_ls_number_reflns         50850
_refine_ls_number_restraints     1141
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1319
_refine_ls_R_factor_gt           0.0752
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1294P)²+44.3247P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2028
_refine_ls_wR_factor_ref         0.2556
_reflns_number_gt                30623
_reflns_number_total             50850
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b801701h.txt
_cod_data_source_block           3p-1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C168 H186 N64.75 O104.50 Pd6'
_cod_database_code               7103133
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 0.94835(3) 0.051014(19) 1.31926(2) 0.04300(14) Uani 1 1 d . A .
Pd2 Pd 0.75671(3) 0.53495(2) 1.38651(2) 0.04034(14) Uani 1 1 d . D .
Pd3 Pd 1.27048(3) 0.42350(2) 1.18705(2) 0.04717(15) Uani 1 1 d . . .
Pd4 Pd 0.58623(3) -0.16465(2) 0.69578(2) 0.04624(15) Uani 1 1 d . A .
Pd5 Pd 0.30759(2) 0.27579(2) 0.78757(2) 0.03820(13) Uani 1 1 d . . .
Pd6 Pd 0.83922(3) 0.24707(2) 0.58016(2) 0.04368(14) Uani 1 1 d . . .
C1A C 0.9004(4) 0.1522(3) 1.3134(3) 0.0404(15) Uani 1 1 d . . .
H1AA H 0.8676 0.1404 1.3305 0.049 Uiso 1 1 calc R . .
C2A C 0.8976(3) 0.2005(2) 1.3021(3) 0.0393(15) Uani 1 1 d . . .
H2AA H 0.8638 0.2219 1.3120 0.047 Uiso 1 1 calc R . .
C3A C 0.9442(3) 0.2170(2) 1.2763(3) 0.0375(14) Uani 1 1 d . . .
C4A C 0.9915(4) 0.1834(2) 1.2611(3) 0.0396(15) Uani 1 1 d . . .
H4AA H 1.0228 0.1928 1.2415 0.047 Uiso 1 1 calc R . .
C5A C 0.9920(3) 0.1363(2) 1.2749(3) 0.0398(15) Uani 1 1 d . . .
H5AA H 1.0249 0.1138 1.2654 0.048 Uiso 1 1 calc R . .
C6A C 0.8587(4) 0.4865(3) 1.3329(3) 0.0473(18) Uani 1 1 d . . .
H6AA H 0.8702 0.5229 1.3335 0.057 Uiso 1 1 calc R . .
C7A C 0.8932(3) 0.4476(3) 1.3072(3) 0.0420(16) Uani 1 1 d . . .
H7AA H 0.9279 0.4571 1.2904 0.050 Uiso 1 1 calc R . .
C8A C 0.8765(3) 0.3942(2) 1.3063(3) 0.0382(15) Uani 1 1 d . . .
C9A C 0.8251(3) 0.3820(2) 1.3304(3) 0.0379(14) Uani 1 1 d . . .
H9AA H 0.8127 0.3459 1.3305 0.045 Uiso 1 1 calc R . .
C10A C 0.7923(4) 0.4232(3) 1.3544(3) 0.0408(15) Uani 1 1 d . . .
H10A H 0.7557 0.4146 1.3698 0.049 Uiso 1 1 calc R . .
C11A C 1.1348(4) 0.4245(3) 1.2124(3) 0.0499(18) Uani 1 1 d . . .
H11A H 1.1439 0.4615 1.2138 0.060 Uiso 1 1 calc R . .
C12A C 1.0757(4) 0.4064(3) 1.2239(3) 0.0453(17) Uani 1 1 d . . .
H12A H 1.0441 0.4304 1.2329 0.054 Uiso 1 1 calc R . .
C13A C 1.0618(4) 0.3523(2) 1.2222(3) 0.0390(15) Uani 1 1 d . . .
C14A C 1.1075(4) 0.3183(3) 1.2054(3) 0.0427(16) Uani 1 1 d . . .
H14A H 1.0983 0.2807 1.2017 0.051 Uiso 1 1 calc R . .
C15A C 1.1659(4) 0.3393(3) 1.1943(3) 0.0449(16) Uani 1 1 d . . .
H15A H 1.1968 0.3156 1.1828 0.054 Uiso 1 1 calc R . .
C16A C 0.9483(3) 0.2702(2) 1.2673(3) 0.0358(14) Uani 1 1 d . . .
C17A C 0.9168(3) 0.3531(2) 1.2821(3) 0.0353(14) Uani 1 1 d . . .
C18A C 1.0038(3) 0.3341(2) 1.2415(3) 0.0369(14) Uani 1 1 d . . .
N1A N 0.9477(3) 0.12178(19) 1.3010(2) 0.0362(12) Uani 1 1 d . . .
N2A N 0.8101(3) 0.4749(2) 1.3568(2) 0.0410(13) Uani 1 1 d . . .
N3A N 1.1812(3) 0.3920(2) 1.1990(3) 0.0477(14) Uani 1 1 d . . .
N4A N 0.9055(3) 0.3033(2) 1.2864(2) 0.0371(12) Uani 1 1 d . . .
N5A N 0.9640(3) 0.3700(2) 1.2596(2) 0.0376(12) Uani 1 1 d . . .
N6A N 0.9969(3) 0.2827(2) 1.2441(2) 0.0381(12) Uani 1 1 d . . .
C1B C 0.6464(3) -0.0567(3) 0.6979(3) 0.0408(15) Uani 1 1 d . . .
H1BA H 0.6801 -0.0763 0.6849 0.049 Uiso 1 1 calc R . .
C2B C 0.6528(3) -0.0020(3) 0.7043(3) 0.0412(15) Uani 1 1 d . . .
H2BA H 0.6906 0.0160 0.6960 0.049 Uiso 1 1 calc R . .
C3B C 0.6032(3) 0.0263(2) 0.7232(3) 0.0349(13) Uani 1 1 d . . .
C4B C 0.5511(3) -0.0005(3) 0.7378(3) 0.0388(14) Uani 1 1 d . . .
H4BA H 0.5183 0.0186 0.7530 0.047 Uiso 1 1 calc R . .
C5B C 0.5478(3) -0.0554(3) 0.7299(3) 0.0383(14) Uani 1 1 d . . .
H5BA H 0.5117 -0.0742 0.7392 0.046 Uiso 1 1 calc R . .
C6B C 0.7291(3) 0.2454(3) 0.6382(3) 0.0413(15) Uani 1 1 d . . .
H6BA H 0.7270 0.2804 0.6346 0.050 Uiso 1 1 calc R . .
C7B C 0.6874(3) 0.2271(3) 0.6667(3) 0.0381(14) Uani 1 1 d . . .
H7BA H 0.6566 0.2489 0.6819 0.046 Uiso 1 1 calc R . .
C8B C 0.6908(3) 0.1768(2) 0.6731(3) 0.0352(14) Uani 1 1 d . . .
C9B C 0.7365(4) 0.1459(3) 0.6492(3) 0.0456(17) Uani 1 1 d . . .
H9BA H 0.7402 0.1110 0.6527 0.055 Uiso 1 1 calc R . .
C10B C 0.7755(4) 0.1665(3) 0.6209(3) 0.0489(17) Uani 1 1 d . . .
H10B H 0.8059 0.1453 0.6046 0.059 Uiso 1 1 calc R . .
C11B C 0.4413(3) 0.2637(3) 0.7623(3) 0.0389(15) Uani 1 1 d . . .
H11B H 0.4376 0.2980 0.7575 0.047 Uiso 1 1 calc R . .
C12B C 0.4982(3) 0.2403(2) 0.7533(3) 0.0368(14) Uani 1 1 d . . .
H12B H 0.5340 0.2587 0.7434 0.044 Uiso 1 1 calc R . .
C13B C 0.5025(3) 0.1891(2) 0.7591(2) 0.0305(12) Uani 1 1 d . . .
C14B C 0.4518(3) 0.1654(2) 0.7773(2) 0.0342(13) Uani 1 1 d . . .
H14B H 0.4548 0.1315 0.7836 0.041 Uiso 1 1 calc R . .
C15B C 0.3974(3) 0.1914(3) 0.7862(3) 0.0373(14) Uani 1 1 d . . .
H15B H 0.3626 0.1751 0.7989 0.045 Uiso 1 1 calc R . .
C16B C 0.6048(3) 0.0842(2) 0.7255(3) 0.0339(13) Uani 1 1 d . . .
C17B C 0.6457(3) 0.1543(2) 0.7017(3) 0.0339(13) Uani 1 1 d . . .
C18B C 0.5584(3) 0.1604(2) 0.7426(2) 0.0314(13) Uani 1 1 d . . .
N1B N 0.5941(3) -0.0830(2) 0.7094(2) 0.0402(13) Uani 1 1 d . . .
N2B N 0.7721(3) 0.2158(2) 0.6155(2) 0.0411(13) Uani 1 1 d . . .
N3B N 0.3912(3) 0.2392(2) 0.7777(2) 0.0365(12) Uani 1 1 d . . .
N4B N 0.6506(3) 0.1044(2) 0.7032(2) 0.0376(12) Uani 1 1 d . . .
N5B N 0.6019(2) 0.18454(19) 0.7218(2) 0.0318(11) Uani 1 1 d . . .
N6B N 0.5576(3) 0.1101(2) 0.7458(2) 0.0348(11) Uani 1 1 d . . .
C1C C 0.9331(4) -0.0039(3) 1.2024(3) 0.0495(18) Uani 1 1 d . . .
H1CA H 0.9818 -0.0008 1.2165 0.059 Uiso 1 1 calc R . .
C2C C 0.9046(4) -0.0253(3) 1.1462(3) 0.0492(18) Uani 1 1 d . A .
H2CA H 0.9332 -0.0370 1.1220 0.059 Uiso 1 1 calc R . .
C3C C 0.8332(4) -0.0299(3) 1.1248(3) 0.0477(17) Uani 1 1 d . . .
C4C C 0.7947(4) -0.0120(3) 1.1635(3) 0.0538(19) Uani 1 1 d . A .
H4CA H 0.7458 -0.0144 1.1510 0.065 Uiso 1 1 calc R . .
C5C C 0.8271(4) 0.0087(3) 1.2190(3) 0.0524(19) Uani 1 1 d . . .
H5CA H 0.8000 0.0205 1.2444 0.063 Uiso 1 1 calc R A .
C6C C 0.799(3) -0.051(3) 1.0709(14) 0.035(6) Uani 0.427(14) 1 d PU A 1
C7C C 0.8298(9) -0.0825(8) 1.0328(7) 0.045(4) Uani 0.427(14) 1 d PU A 1
H7CA H 0.8728 -0.0926 1.0463 0.054 Uiso 0.427(14) 1 calc PR A 1
C8C C 0.8018(9) -0.0995(8) 0.9773(7) 0.046(4) Uani 0.427(14) 1 d PU A 1
H8CA H 0.8272 -0.1179 0.9530 0.056 Uiso 0.427(14) 1 calc PR A 1
C9C C 0.738(2) -0.090(2) 0.9558(12) 0.030(4) Uani 0.427(14) 1 d PU A 1
C10C C 0.7010(9) -0.0626(9) 0.9930(8) 0.045(4) Uani 0.427(14) 1 d PU A 1
H10C H 0.6553 -0.0572 0.9790 0.054 Uiso 0.427(14) 1 calc PR A 1
C11C C 0.7306(8) -0.0438(8) 1.0484(7) 0.039(4) Uani 0.427(14) 1 d PU A 1
H11C H 0.7053 -0.0253 1.0727 0.047 Uiso 0.427(14) 1 calc PR A 1
C21C C 0.802(2) -0.052(2) 1.0596(10) 0.041(4) Uani 0.573(14) 1 d PU A 2
C17C C 0.8406(7) -0.0469(6) 1.0226(6) 0.050(3) Uani 0.573(14) 1 d PU A 2
H17A H 0.8884 -0.0303 1.0361 0.060 Uiso 0.573(14) 1 calc PR A 2
C18C C 0.8096(6) -0.0657(6) 0.9666(5) 0.046(3) Uani 0.573(14) 1 d PU A 2
H18A H 0.8370 -0.0620 0.9422 0.055 Uiso 0.573(14) 1 calc PR A 2
C22C C 0.7385(19) -0.0904(19) 0.9437(10) 0.040(5) Uani 0.573(14) 1 d PU A 2
C20C C 0.7033(8) -0.0973(8) 0.9825(6) 0.055(4) Uani 0.573(14) 1 d PU A 2
H20A H 0.6568 -0.1168 0.9698 0.066 Uiso 0.573(14) 1 calc PR A 2
C19C C 0.7350(8) -0.0764(7) 1.0388(6) 0.051(3) Uani 0.573(14) 1 d PU A 2
H19A H 0.7082 -0.0794 1.0638 0.062 Uiso 0.573(14) 1 calc PR A 2
C12C C 0.6013(4) -0.1397(3) 0.8143(3) 0.0514(18) Uani 1 1 d . . .
H12C H 0.5519 -0.1484 0.8015 0.062 Uiso 1 1 calc R . .
C13C C 0.6316(4) -0.1229(3) 0.8703(3) 0.0527(18) Uani 1 1 d . A .
H13A H 0.6036 -0.1203 0.8956 0.063 Uiso 1 1 calc R . .
C14C C 0.7040(4) -0.1097(3) 0.8899(3) 0.0419(16) Uani 1 1 d . . .
C15C C 0.7410(4) -0.1138(3) 0.8502(3) 0.0509(18) Uani 1 1 d . A .
H15C H 0.7903 -0.1043 0.8615 0.061 Uiso 1 1 calc R . .
C16C C 0.7071(4) -0.1313(3) 0.7948(3) 0.0489(18) Uani 1 1 d . . .
H16A H 0.7339 -0.1341 0.7686 0.059 Uiso 1 1 calc R A .
N1C N 0.8948(3) 0.0130(2) 1.2385(2) 0.0424(13) Uani 1 1 d . A .
N2C N 0.6388(3) -0.1444(2) 0.7764(3) 0.0475(14) Uani 1 1 d . A .
C1D C 0.6380(3) 0.4662(3) 1.2956(3) 0.0431(16) Uani 1 1 d . . .
H1DA H 0.6263 0.4549 1.3243 0.052 Uiso 1 1 calc R . .
C2D C 0.5983(3) 0.4410(3) 1.2418(3) 0.0408(15) Uani 1 1 d . . .
H2DA H 0.5601 0.4124 1.2335 0.049 Uiso 1 1 calc R . .
C3D C 0.6147(3) 0.4578(3) 1.1997(3) 0.0444(17) Uani 1 1 d . . .
C4D C 0.6714(4) 0.4997(3) 1.2144(3) 0.0427(16) Uani 1 1 d . . .
H4DA H 0.6840 0.5122 1.1867 0.051 Uiso 1 1 calc R . .
C5D C 0.7091(3) 0.5229(3) 1.2687(3) 0.0408(15) Uani 1 1 d . . .
H5DA H 0.7477 0.5514 1.2781 0.049 Uiso 1 1 calc R . .
C6D C 0.5720(4) 0.4320(3) 1.1416(3) 0.0439(16) Uani 1 1 d . . .
C7D C 0.5383(4) 0.3777(3) 1.1221(3) 0.0474(17) Uani 1 1 d . . .
H7DA H 0.5439 0.3565 1.1460 0.057 Uiso 1 1 calc R . .
C8D C 0.4972(4) 0.3546(3) 1.0687(3) 0.0469(17) Uani 1 1 d . . .
H8DA H 0.4748 0.3175 1.0560 0.056 Uiso 1 1 calc R . .
C9D C 0.4878(4) 0.3849(3) 1.0330(3) 0.0463(17) Uani 1 1 d . . .
C10D C 0.5219(4) 0.4391(3) 1.0521(3) 0.0494(17) Uani 1 1 d . . .
H10D H 0.5160 0.4604 1.0282 0.059 Uiso 1 1 calc R . .
C11D C 0.5644(4) 0.4622(3) 1.1059(3) 0.0513(18) Uani 1 1 d . . .
H11D H 0.5884 0.4988 1.1184 0.062 Uiso 1 1 calc R . .
C12D C 0.4100(4) 0.3569(3) 0.8809(3) 0.0446(16) Uani 1 1 d . . .
H12D H 0.4162 0.3724 0.8534 0.053 Uiso 1 1 calc R . .
C13D C 0.4516(4) 0.3809(3) 0.9344(3) 0.0464(16) Uani 1 1 d . . .
H13B H 0.4868 0.4117 0.9428 0.056 Uiso 1 1 calc R . .
C14D C 0.4429(3) 0.3606(3) 0.9759(3) 0.0425(16) Uani 1 1 d . . .
C15D C 0.3910(3) 0.3148(3) 0.9610(3) 0.0414(15) Uani 1 1 d . . .
H15D H 0.3829 0.2995 0.9881 0.050 Uiso 1 1 calc R . .
C16D C 0.3518(3) 0.2919(3) 0.9069(3) 0.0414(15) Uani 1 1 d . . .
H16B H 0.3169 0.2606 0.8974 0.050 Uiso 1 1 calc R . .
N1D N 0.6929(3) 0.5065(2) 1.3089(2) 0.0383(12) Uani 1 1 d . . .
N2D N 0.3610(3) 0.3122(2) 0.8666(2) 0.0363(12) Uani 1 1 d . . .
C1E C 1.1723(4) 0.4321(3) 1.0898(3) 0.0455(16) Uani 1 1 d . . .
H1EA H 1.1690 0.4655 1.1159 0.055 Uiso 1 1 calc R . .
C2E C 1.1313(4) 0.4166(3) 1.0363(3) 0.0467(17) Uani 1 1 d . . .
H2EA H 1.0996 0.4388 1.0262 0.056 Uiso 1 1 calc R . .
C3E C 1.1359(4) 0.3687(3) 0.9968(3) 0.0414(15) Uani 1 1 d . . .
C4E C 1.1831(4) 0.3381(3) 1.0146(3) 0.0420(15) Uani 1 1 d . . .
H4EA H 1.1888 0.3053 0.9890 0.050 Uiso 1 1 calc R . .
C5E C 1.2212(4) 0.3546(3) 1.0683(3) 0.0438(16) Uani 1 1 d . . .
H5EA H 1.2519 0.3322 1.0796 0.053 Uiso 1 1 calc R . .
C6E C 1.0934(4) 0.3519(3) 0.9391(3) 0.0430(16) Uani 1 1 d . . .
C7E C 1.0742(4) 0.3912(3) 0.9145(3) 0.0443(16) Uani 1 1 d . . .
H7EA H 1.0882 0.4289 0.9358 0.053 Uiso 1 1 calc R . .
C8E C 1.0364(3) 0.3761(3) 0.8612(3) 0.0425(16) Uani 1 1 d . . .
H8EA H 1.0242 0.4035 0.8457 0.051 Uiso 1 1 calc R . .
C9E C 1.0146(3) 0.3207(3) 0.8279(3) 0.0393(15) Uani 1 1 d . . .
C10E C 1.0326(4) 0.2818(3) 0.8520(3) 0.0450(16) Uani 1 1 d . . .
H10E H 1.0177 0.2441 0.8306 0.054 Uiso 1 1 calc R . .
C11E C 1.0713(4) 0.2966(3) 0.9060(3) 0.0449(16) Uani 1 1 d . . .
H11E H 1.0835 0.2690 0.9213 0.054 Uiso 1 1 calc R . .
C12E C 0.9432(3) 0.2431(3) 0.6761(3) 0.0442(16) Uani 1 1 d . . .
H12E H 0.9464 0.2096 0.6502 0.053 Uiso 1 1 calc R . .
C13E C 0.9788(3) 0.2562(3) 0.7299(3) 0.0405(15) Uani 1 1 d . . .
H13C H 1.0064 0.2318 0.7409 0.049 Uiso 1 1 calc R . .
C14E C 0.9757(3) 0.3052(3) 0.7696(3) 0.0389(15) Uani 1 1 d . . .
C15E C 0.9343(3) 0.3389(3) 0.7497(3) 0.0418(15) Uani 1 1 d . . .
H15E H 0.9304 0.3728 0.7746 0.050 Uiso 1 1 calc R . .
C16E C 0.8994(3) 0.3235(3) 0.6950(3) 0.0432(16) Uani 1 1 d . . .
H16C H 0.8715 0.3470 0.6828 0.052 Uiso 1 1 calc R . .
N1E N 1.2171(3) 0.4015(2) 1.1064(2) 0.0422(13) Uani 1 1 d . . .
N2E N 0.9033(3) 0.2761(2) 0.6579(2) 0.0382(12) Uani 1 1 d . . .
C1P C 1.0807(5) 0.1108(5) 1.3992(4) 0.083(3) Uani 1 1 d . . .
H1PA H 1.1091 0.1283 1.4375 0.124 Uiso 1 1 calc R . .
H1PB H 1.0778 0.1378 1.3801 0.124 Uiso 1 1 calc R . .
H1PC H 1.1021 0.0812 1.3799 0.124 Uiso 1 1 calc R . .
C2P C 0.9807(6) 0.1322(5) 1.4327(4) 0.100(4) Uani 1 1 d . . .
H2PA H 1.0122 0.1489 1.4701 0.150 Uiso 1 1 calc R . .
H2PB H 0.9356 0.1164 1.4352 0.150 Uiso 1 1 calc R . .
H2PC H 0.9744 0.1601 1.4150 0.150 Uiso 1 1 calc R . .
C3P C 1.0127(7) 0.0447(5) 1.4242(4) 0.087(3) Uani 1 1 d . . .
H3PA H 1.0562 0.0303 1.4218 0.104 Uiso 1 1 calc R B 1
H3PB H 1.0156 0.0616 1.4641 0.104 Uiso 1 1 calc R B 1
C4P C 0.9556(18) -0.0010(8) 1.4010(8) 0.081(8) Uani 0.51(3) 1 d PU C 1
H4PA H 0.9132 0.0101 1.4113 0.097 Uiso 0.51(3) 1 calc PR C 1
H4PB H 0.9672 -0.0311 1.4151 0.097 Uiso 0.51(3) 1 calc PR C 1
C5P C 0.9727(7) -0.0619(4) 1.3040(6) 0.107(4) Uani 1 1 d . C 1
H5PA H 0.9688 -0.0945 1.3150 0.161 Uiso 1 1 calc R C 1
H5PB H 1.0218 -0.0484 1.3083 0.161 Uiso 1 1 calc R C 1
H5PC H 0.9466 -0.0712 1.2651 0.161 Uiso 1 1 calc R C 1
C41P C 1.0074(18) -0.0040(9) 1.3899(11) 0.089(9) Uani 0.49(3) 1 d PU C 2
H41A H 1.0037 -0.0307 1.4096 0.107 Uiso 0.49(3) 1 calc PR C 2
H41B H 1.0502 -0.0064 1.3769 0.107 Uiso 0.49(3) 1 calc PR C 2
C6P C 0.889(3) -0.036(2) 1.3402(19) 0.084(9) Uani 0.48(9) 1 d PU C 3
H6PA H 0.8897 -0.0698 1.3498 0.126 Uiso 0.48(9) 1 calc PR C 3
H6PB H 0.8564 -0.0446 1.3035 0.126 Uiso 0.48(9) 1 calc PR C 3
H6PC H 0.8732 -0.0092 1.3679 0.126 Uiso 0.48(9) 1 calc PR C 3
C69P C 0.858(3) -0.0482(12) 1.322(2) 0.069(11) Uani 0.52(9) 1 d PU C 4
H69A H 0.8544 -0.0820 1.3308 0.104 Uiso 0.52(9) 1 calc PR C 4
H69B H 0.8384 -0.0564 1.2821 0.104 Uiso 0.52(9) 1 calc PR C 4
H69C H 0.8334 -0.0228 1.3428 0.104 Uiso 0.52(9) 1 calc PR C 4
C7P C 0.8333(14) 0.5202(6) 1.4881(6) 0.083(7) Uani 0.83(5) 1 d PU D 1
H7PA H 0.8646 0.5357 1.5256 0.125 Uiso 0.83(5) 1 calc PR D 1
H7PB H 0.8544 0.4934 1.4646 0.125 Uiso 0.83(5) 1 calc PR D 1
H7PC H 0.7888 0.5023 1.4896 0.125 Uiso 0.83(5) 1 calc PR D 1
C71P C 0.801(3) 0.5292(18) 1.5000(19) 0.031(13) Uiso 0.17(5) 1 d PU D 2
H71A H 0.8322 0.5434 1.5376 0.047 Uiso 0.17(5) 1 calc PR D 2
H71B H 0.8044 0.4910 1.4826 0.047 Uiso 0.17(5) 1 calc PR D 2
H71C H 0.7529 0.5314 1.5019 0.047 Uiso 0.17(5) 1 calc PR D 2
C8P C 0.8915(6) 0.5847(5) 1.4648(4) 0.109(4) Uani 1 1 d . D .
H8PA H 0.9216 0.5981 1.5028 0.164 Uiso 1 1 calc R . .
H8PB H 0.8901 0.6148 1.4497 0.164 Uiso 1 1 calc R . .
H8PC H 0.9100 0.5555 1.4417 0.164 Uiso 1 1 calc R . .
C9P C 0.7787(19) 0.5954(14) 1.5009(8) 0.069(8) Uani 0.51(5) 1 d PU D 1
H9PA H 0.7479 0.5696 1.5103 0.082 Uiso 0.51(5) 1 calc PR D 1
H9PB H 0.8104 0.6210 1.5359 0.082 Uiso 0.51(5) 1 calc PR D 1
C91P C 0.8082(16) 0.6198(13) 1.4935(9) 0.063(7) Uani 0.49(5) 1 d PU D 2
H91A H 0.8191 0.6269 1.5340 0.075 Uiso 0.49(5) 1 calc PR D 2
H91B H 0.8391 0.6477 1.4868 0.075 Uiso 0.49(5) 1 calc PR D 2
C10P C 0.7391(7) 0.6241(5) 1.4741(4) 0.101(4) Uani 1 1 d . . .
H10F H 0.7697 0.6575 1.4765 0.121 Uiso 1 1 calc R D 1
H10G H 0.7041 0.6360 1.4944 0.121 Uiso 1 1 calc R D 1
C11P C 0.6304(5) 0.5728(4) 1.4099(4) 0.077(3) Uani 1 1 d . . .
H11F H 0.6062 0.6027 1.4242 0.115 Uiso 1 1 calc R D .
H11G H 0.6295 0.5478 1.4311 0.115 Uiso 1 1 calc R . .
H11H H 0.6070 0.5530 1.3707 0.115 Uiso 1 1 calc R . .
C12P C 0.7024(5) 0.6346(3) 1.3843(4) 0.070(3) Uani 1 1 d . . .
H12F H 0.6764 0.6631 1.3985 0.105 Uiso 1 1 calc R D .
H12G H 0.6804 0.6152 1.3448 0.105 Uiso 1 1 calc R . .
H12H H 0.7504 0.6514 1.3891 0.105 Uiso 1 1 calc R . .
C13P C 1.2879(6) 0.4719(4) 1.3095(4) 0.090(3) Uani 1 1 d . . .
H13D H 1.3181 0.4813 1.3472 0.135 Uiso 1 1 calc R . .
H13E H 1.2453 0.4472 1.3053 0.135 Uiso 1 1 calc R . .
H13F H 1.2759 0.5053 1.3030 0.135 Uiso 1 1 calc R . .
C14P C 1.3411(5) 0.3931(4) 1.2794(4) 0.075(3) Uani 1 1 d . . .
H14C H 1.3678 0.4022 1.3181 0.113 Uiso 1 1 calc R . .
H14D H 1.3685 0.3752 1.2547 0.113 Uiso 1 1 calc R . .
H14E H 1.2975 0.3683 1.2725 0.113 Uiso 1 1 calc R . .
C15P C 1.3900(6) 0.4810(4) 1.2773(5) 0.096(4) Uani 1 1 d . . .
H15F H 1.4252 0.4800 1.3099 0.115 Uiso 1 1 calc R . .
H15G H 1.3817 0.5190 1.2844 0.115 Uiso 1 1 calc R . .
C16P C 1.4156(5) 0.4628(4) 1.2265(5) 0.088(3) Uani 1 1 d . . .
H16D H 1.4568 0.4893 1.2301 0.106 Uiso 1 1 calc R . .
H16E H 1.4296 0.4268 1.2224 0.106 Uiso 1 1 calc R . .
C17P C 1.3524(5) 0.5141(3) 1.1760(4) 0.069(2) Uani 1 1 d . . .
H17B H 1.3952 0.5323 1.1719 0.104 Uiso 1 1 calc R . .
H17C H 1.3428 0.5357 1.2105 0.104 Uiso 1 1 calc R . .
H17D H 1.3135 0.5108 1.1444 0.104 Uiso 1 1 calc R . .
C18P C 1.3809(5) 0.4281(4) 1.1265(5) 0.079(3) Uani 1 1 d . . .
H18B H 1.4246 0.4478 1.1253 0.119 Uiso 1 1 calc R . .
H18C H 1.3440 0.4250 1.0936 0.119 Uiso 1 1 calc R . .
H18D H 1.3870 0.3915 1.1270 0.119 Uiso 1 1 calc R . .
C19P C 0.4670(5) -0.1628(5) 0.6083(4) 0.082(3) Uani 1 1 d . E .
H19B H 0.4428 -0.1738 0.5688 0.124 Uiso 1 1 calc R . .
H19C H 0.4783 -0.1229 0.6241 0.124 Uiso 1 1 calc R . .
H19D H 0.4369 -0.1768 0.6277 0.124 Uiso 1 1 calc R . .
C20P C 0.5738(6) -0.1643(5) 0.5824(4) 0.088(3) Uani 1 1 d . E .
H20B H 0.5469 -0.1742 0.5437 0.132 Uiso 1 1 calc R . .
H20C H 0.6158 -0.1807 0.5840 0.132 Uiso 1 1 calc R . .
H20D H 0.5871 -0.1244 0.5987 0.132 Uiso 1 1 calc R . .
C21P C 0.533(2) -0.2455(9) 0.5866(11) 0.063(7) Uiso 0.42(6) 1 d PU E 1
H21A H 0.4972 -0.2610 0.5506 0.076 Uiso 0.42(6) 1 calc PR E 1
H21B H 0.5793 -0.2495 0.5799 0.076 Uiso 0.42(6) 1 calc PR E 1
C22P C 0.520(2) -0.2735(7) 0.6249(8) 0.071(7) Uani 0.50(3) 1 d PU E 1
H22A H 0.5199 -0.3130 0.6090 0.085 Uiso 0.50(3) 1 calc PR E 1
H22B H 0.4736 -0.2689 0.6318 0.085 Uiso 0.50(3) 1 calc PR E 1
C23P C 0.5557(17) -0.2695(8) 0.7176(8) 0.045(7) Uiso 0.44(6) 1 d PU E 1
H23A H 0.5547 -0.3090 0.7052 0.068 Uiso 0.44(6) 1 calc PR E 1
H23B H 0.5088 -0.2624 0.7187 0.068 Uiso 0.44(6) 1 calc PR E 1
H23C H 0.5876 -0.2525 0.7547 0.068 Uiso 0.44(6) 1 calc PR E 1
C94P C 0.6379(13) -0.2689(9) 0.667(2) 0.073(10) Uani 0.45(5) 1 d PU E 1
H94A H 0.6300 -0.3084 0.6594 0.109 Uiso 0.45(5) 1 calc PR E 1
H94B H 0.6794 -0.2513 0.6975 0.109 Uiso 0.45(5) 1 calc PR E 1
H94C H 0.6447 -0.2617 0.6332 0.109 Uiso 0.45(5) 1 calc PR E 1
C99P C 0.5065(18) -0.2445(7) 0.5950(10) 0.070(6) Uiso 0.58(6) 1 d PU E 2
H99A H 0.4957 -0.2595 0.5540 0.084 Uiso 0.58(6) 1 calc PR E 2
H99B H 0.4641 -0.2534 0.6064 0.084 Uiso 0.58(6) 1 calc PR E 2
C92P C 0.569(2) -0.2696(8) 0.6230(9) 0.076(7) Uani 0.50(3) 1 d PU E 2
H92A H 0.5574 -0.3099 0.6105 0.091 Uiso 0.50(3) 1 calc PR E 2
H92B H 0.6124 -0.2593 0.6129 0.091 Uiso 0.50(3) 1 calc PR E 2
C93P C 0.527(2) -0.2656(9) 0.7090(10) 0.079(7) Uiso 0.56(6) 1 d PU E 2
H93A H 0.5176 -0.3056 0.6969 0.119 Uiso 0.56(6) 1 calc PR E 2
H93B H 0.4840 -0.2521 0.6993 0.119 Uiso 0.56(6) 1 calc PR E 2
H93C H 0.5474 -0.2509 0.7493 0.119 Uiso 0.56(6) 1 calc PR E 2
C24P C 0.6515(13) -0.2591(8) 0.7068(16) 0.080(8) Uani 0.55(5) 1 d PU E 2
H24A H 0.6505 -0.2987 0.6949 0.119 Uiso 0.55(5) 1 calc PR E 2
H24B H 0.6618 -0.2445 0.7473 0.119 Uiso 0.55(5) 1 calc PR E 2
H24C H 0.6877 -0.2416 0.6946 0.119 Uiso 0.55(5) 1 calc PR E 2
C25P C 0.2899(5) 0.2403(4) 0.6653(4) 0.063(2) Uani 1 1 d . . .
H25A H 0.263(6) 0.232(4) 0.632(5) 0.095 Uiso 1 1 d . . .
H25B H 0.325(5) 0.216(4) 0.669(4) 0.095 Uiso 1 1 d . . .
H25C H 0.315(5) 0.282(5) 0.677(4) 0.095 Uiso 1 1 d . . .
C26P C 0.2241(5) 0.1806(3) 0.6988(3) 0.064(2) Uani 1 1 d . . .
H26A H 0.1967 0.1620 0.6603 0.096 Uiso 1 1 calc R . .
H26B H 0.1947 0.1792 0.7239 0.096 Uiso 1 1 calc R . .
H26C H 0.2636 0.1625 0.7071 0.096 Uiso 1 1 calc R . .
C27P C 0.1907(4) 0.2685(4) 0.6987(4) 0.073(3) Uani 1 1 d . . .
H27A H 0.2060 0.3017 0.6905 0.088 Uiso 1 1 calc R . .
H27B H 0.1521 0.2450 0.6669 0.088 Uiso 1 1 calc R . .
C28P C 0.1660(4) 0.2841(4) 0.7502(4) 0.073(3) Uani 1 1 d . . .
H28A H 0.1287 0.3060 0.7463 0.088 Uiso 1 1 calc R . .
H28B H 0.1471 0.2510 0.7571 0.088 Uiso 1 1 calc R . .
C29P C 0.2463(5) 0.3718(4) 0.7936(4) 0.072(3) Uani 1 1 d . . .
H29A H 0.2083 0.3923 0.7978 0.109 Uiso 1 1 calc R . .
H29B H 0.2558 0.3684 0.7578 0.109 Uiso 1 1 calc R . .
H29C H 0.2882 0.3912 0.8236 0.109 Uiso 1 1 calc R . .
C30P C 0.2059(4) 0.3227(4) 0.8488(4) 0.061(2) Uani 1 1 d . . .
H30A H 0.1669 0.3425 0.8495 0.092 Uiso 1 1 calc R . .
H30B H 0.2457 0.3433 0.8803 0.092 Uiso 1 1 calc R . .
H30C H 0.1921 0.2866 0.8512 0.092 Uiso 1 1 calc R . .
C31P C 0.7377(6) 0.1578(4) 0.4862(4) 0.089(3) Uani 1 1 d . . .
H31A H 0.7076 0.1453 0.4482 0.134 Uiso 1 1 calc R . .
H31B H 0.7094 0.1563 0.5120 0.134 Uiso 1 1 calc R . .
H31C H 0.7722 0.1340 0.4889 0.134 Uiso 1 1 calc R . .
C32P C 0.7219(5) 0.2481(4) 0.4917(4) 0.074(3) Uani 1 1 d . . .
H32A H 0.6917 0.2320 0.4538 0.110 Uiso 1 1 calc R . .
H32B H 0.7451 0.2850 0.4971 0.110 Uiso 1 1 calc R . .
H32C H 0.6939 0.2501 0.5183 0.110 Uiso 1 1 calc R . .
C33P C 0.8206(5) 0.2139(5) 0.4635(4) 0.080(3) Uani 1 1 d . . .
H33A H 0.8466 0.1834 0.4622 0.096 Uiso 1 1 calc R . .
H33B H 0.7927 0.2082 0.4253 0.096 Uiso 1 1 calc R . .
C34P C 0.8699(5) 0.2664(4) 0.4848(4) 0.077(3) Uani 1 1 d . . .
H34A H 0.8442 0.2962 0.4812 0.092 Uiso 1 1 calc R . .
H34B H 0.9040 0.2647 0.4624 0.092 Uiso 1 1 calc R . .
C35P C 0.9677(5) 0.2504(4) 0.5471(4) 0.074(3) Uani 1 1 d . . .
H35A H 1.0005 0.2651 0.5301 0.110 Uiso 1 1 calc R . .
H35B H 0.9520 0.2111 0.5273 0.110 Uiso 1 1 calc R . .
H35C H 0.9907 0.2565 0.5861 0.110 Uiso 1 1 calc R . .
C36P C 0.9300(4) 0.3377(3) 0.5709(4) 0.063(2) Uani 1 1 d . . .
H36A H 0.9619 0.3512 0.5525 0.094 Uiso 1 1 calc R . .
H36B H 0.9539 0.3457 0.6101 0.094 Uiso 1 1 calc R . .
H36C H 0.8894 0.3558 0.5682 0.094 Uiso 1 1 calc R . .
N1P N 1.0110(3) 0.0885(2) 1.3991(2) 0.0504(15) Uani 1 1 d . A .
N2P N 0.9440(6) -0.0191(3) 1.3394(3) 0.077(2) Uani 1 1 d . . .
N3P N 0.8217(3) 0.5637(2) 1.4650(2) 0.0524(16) Uani 1 1 d . . .
N4P N 0.7025(3) 0.5953(2) 1.4154(2) 0.0478(14) Uani 1 1 d . D .
N5P N 1.3253(4) 0.4444(3) 1.2685(3) 0.070(2) Uani 1 1 d . . .
N6P N 1.3610(3) 0.4589(2) 1.1780(3) 0.0616(19) Uani 1 1 d . . .
N7P N 0.5303(4) -0.1850(3) 0.6146(3) 0.0583(17) Uani 1 1 d . . .
N8P N 0.5787(5) -0.2472(3) 0.6803(3) 0.071(2) Uani 1 1 d . . .
N9P N 0.2500(3) 0.2385(3) 0.7065(2) 0.0496(15) Uani 1 1 d . . .
N10P N 0.2259(3) 0.3162(3) 0.7963(3) 0.0557(16) Uani 1 1 d . . .
N11P N 0.7738(3) 0.2147(3) 0.5005(3) 0.0580(17) Uani 1 1 d . . .
N12P N 0.9071(3) 0.2783(3) 0.5439(3) 0.0580(17) Uani 1 1 d . . .
C1X C 0.5713(4) 0.1016(3) 0.9059(3) 0.0437(16) Uani 1 1 d . . .
C2X C 0.5462(4) 0.0516(3) 0.9137(3) 0.0553(19) Uani 1 1 d . . .
H2XA H 0.5081 0.0454 0.9285 0.066 Uiso 1 1 calc R . .
C3X C 0.5866(4) 0.0152(3) 0.8962(3) 0.0562(19) Uani 1 1 d . . .
H3XA H 0.5821 -0.0214 0.8962 0.067 Uiso 1 1 calc R . .
C4X C 0.6382(3) 0.0425(3) 0.8774(3) 0.0395(15) Uani 1 1 d . . .
C5X C 0.7332(4) 0.0463(2) 0.8412(3) 0.0400(15) Uani 1 1 d . . .
C6X C 0.7892(4) 0.0223(3) 0.8219(3) 0.0481(17) Uani 1 1 d . . .
H6XA H 0.7995 -0.0127 0.8210 0.058 Uiso 1 1 calc R . .
C7X C 0.8235(4) 0.0584(3) 0.8060(3) 0.0506(18) Uani 1 1 d . . .
H7XA H 0.8626 0.0540 0.7912 0.061 Uiso 1 1 calc R . .
C8X C 0.7892(3) 0.1060(3) 0.8156(3) 0.0407(15) Uani 1 1 d . . .
C9X C 0.7809(4) 0.1938(3) 0.8142(3) 0.0457(16) Uani 1 1 d . . .
C10X C 0.8023(4) 0.2419(3) 0.8015(3) 0.0531(19) Uani 1 1 d . . .
H10H H 0.8379 0.2474 0.7840 0.064 Uiso 1 1 calc R . .
C11X C 0.7609(4) 0.2781(3) 0.8196(3) 0.056(2) Uani 1 1 d . . .
H11I H 0.7627 0.3137 0.8169 0.067 Uiso 1 1 calc R . .
C12X C 0.7144(4) 0.2538(3) 0.8434(3) 0.0443(16) Uani 1 1 d . . .
C13X C 0.6239(4) 0.2515(3) 0.8851(3) 0.0430(16) Uani 1 1 d . . .
C14X C 0.5706(4) 0.2772(3) 0.9089(3) 0.054(2) Uani 1 1 d . . .
H14F H 0.5624 0.3132 0.9127 0.065 Uiso 1 1 calc R . .
C15X C 0.5358(4) 0.2402(3) 0.9240(3) 0.0516(18) Uani 1 1 d . . .
H15H H 0.4983 0.2448 0.9407 0.062 Uiso 1 1 calc R . .
C16X C 0.5672(3) 0.1912(3) 0.9096(3) 0.0392(15) Uani 1 1 d . . .
N1X N 0.6260(3) 0.0945(2) 0.8837(2) 0.0376(12) Uani 1 1 d . . .
H1XA H 0.6497 0.1191 0.8747 0.045 Uiso 1 1 calc R . .
N2X N 0.6875(3) 0.0200(2) 0.8586(2) 0.0418(13) Uani 1 1 d . . .
N3X N 0.7354(3) 0.0977(2) 0.8371(2) 0.0375(12) Uani 1 1 d . . .
N4X N 0.8105(3) 0.1499(2) 0.8038(3) 0.0452(14) Uani 1 1 d . . .
N5X N 0.7285(3) 0.2024(2) 0.8392(2) 0.0379(12) Uani 1 1 d . . .
H5XA H 0.7070 0.1788 0.8508 0.046 Uiso 1 1 calc R . .
N6X N 0.6673(3) 0.2768(2) 0.8655(2) 0.0460(14) Uani 1 1 d . . .
N7X N 0.6197(3) 0.1995(2) 0.8866(2) 0.0369(12) Uani 1 1 d . . .
N8X N 0.5436(3) 0.1465(2) 0.9188(2) 0.0445(13) Uani 1 1 d . . .
C1Y C 0.6875(5) 0.3272(4) 1.0338(4) 0.070(3) Uani 1 1 d . . .
C2Y C 0.6914(6) 0.3822(4) 1.0317(4) 0.088(4) Uani 1 1 d . . .
H2YA H 0.6626 0.4071 1.0450 0.106 Uiso 1 1 calc R . .
C3Y C 0.7419(6) 0.3927(4) 1.0083(4) 0.086(3) Uani 1 1 d . . .
H3YA H 0.7554 0.4257 1.0019 0.104 Uiso 1 1 calc R . .
C4Y C 0.7718(5) 0.3439(4) 0.9947(4) 0.069(3) Uani 1 1 d . . .
C5Y C 0.8518(4) 0.2931(3) 0.9600(3) 0.061(2) Uani 1 1 d . . .
C6Y C 0.9083(4) 0.2868(4) 0.9332(4) 0.062(2) Uani 1 1 d . . .
H6YA H 0.9312 0.3134 0.9219 0.075 Uiso 1 1 calc R . .
C7Y C 0.9218(4) 0.2364(3) 0.9275(3) 0.058(2) Uani 1 1 d . . .
H7YA H 0.9555 0.2199 0.9109 0.070 Uiso 1 1 calc R . .
C8Y C 0.8743(4) 0.2122(3) 0.9519(3) 0.0507(18) Uani 1 1 d . . .
C9Y C 0.8302(3) 0.1377(3) 0.9738(3) 0.0441(16) Uani 1 1 d . . .
C10Y C 0.8285(4) 0.0835(3) 0.9764(3) 0.0520(18) Uani 1 1 d . . .
H10I H 0.8586 0.0592 0.9645 0.062 Uiso 1 1 calc R . .
C11Y C 0.7763(4) 0.0735(3) 0.9988(3) 0.0485(17) Uani 1 1 d . . .
H11J H 0.7627 0.0406 1.0053 0.058 Uiso 1 1 calc R . .
C12Y C 0.7450(4) 0.1213(3) 1.0111(3) 0.0482(17) Uani 1 1 d . . .
C13Y C 0.6646(4) 0.1714(4) 1.0448(3) 0.056(2) Uani 1 1 d . . .
C14Y C 0.6081(4) 0.1765(4) 1.0713(4) 0.068(2) Uani 1 1 d . . .
H14G H 0.5853 0.1499 1.0827 0.081 Uiso 1 1 calc R . .
C15Y C 0.5948(4) 0.2271(4) 1.0762(4) 0.073(3) Uani 1 1 d . . .
H15I H 0.5599 0.2430 1.0913 0.087 Uiso 1 1 calc R . .
C16Y C 0.6430(4) 0.2526(4) 1.0543(3) 0.065(2) Uani 1 1 d . . .
N1Y N 0.7383(3) 0.3059(3) 1.0107(3) 0.0579(18) Uani 1 1 d . . .
H1YA H 0.7477 0.2729 1.0068 0.069 Uiso 1 1 calc R . .
N2Y N 0.8241(4) 0.3384(3) 0.9708(3) 0.0661(19) Uani 1 1 d . . .
N3Y N 0.8314(3) 0.2467(3) 0.9699(2) 0.0512(15) Uani 1 1 d . . .
N4Y N 0.8740(3) 0.1613(2) 0.9536(2) 0.0466(14) Uani 1 1 d . . .
N5Y N 0.7789(3) 0.1596(2) 0.9955(2) 0.0437(13) Uani 1 1 d . . .
H5YA H 0.7696 0.1925 0.9988 0.052 Uiso 1 1 calc R . .
N6Y N 0.6916(3) 0.1255(3) 1.0339(3) 0.0525(15) Uani 1 1 d . . .
N7Y N 0.6854(3) 0.2181(3) 1.0357(2) 0.0529(16) Uani 1 1 d . . .
N8Y N 0.6437(4) 0.3035(3) 1.0545(3) 0.068(2) Uani 1 1 d . . .
C1Z C 0.9252(5) 0.3368(3) 1.1044(3) 0.065(2) Uani 1 1 d . . .
C2Z C 0.9792(6) 0.3517(4) 1.0815(4) 0.085(3) Uani 1 1 d . . .
H2ZA H 0.9906 0.3857 1.0763 0.102 Uiso 1 1 calc R . .
C3Z C 1.0113(6) 0.3080(4) 1.0684(4) 0.079(3) Uani 1 1 d . . .
H3ZA H 1.0487 0.3049 1.0514 0.095 Uiso 1 1 calc R . .
C4Z C 0.9771(5) 0.2671(4) 1.0855(4) 0.064(2) Uani 1 1 d . . .
C5Z C 0.9644(4) 0.1807(3) 1.0936(3) 0.059(2) Uani 1 1 d . . .
C6Z C 0.9856(5) 0.1286(4) 1.0868(4) 0.070(2) Uani 1 1 d . . .
H6ZA H 1.0223 0.1162 1.0715 0.084 Uiso 1 1 calc R . .
C7Z C 0.9428(5) 0.1006(4) 1.1067(4) 0.068(2) Uani 1 1 d . . .
H7ZA H 0.9444 0.0647 1.1080 0.082 Uiso 1 1 calc R . .
C8Z C 0.8943(4) 0.1345(3) 1.1254(3) 0.057(2) Uani 1 1 d . . .
C9Z C 0.8029(4) 0.1540(3) 1.1640(3) 0.059(2) Uani 1 1 d . . .
C10Z C 0.7490(5) 0.1396(4) 1.1888(4) 0.074(3) Uani 1 1 d . . .
H10J H 0.7380 0.1061 1.1949 0.088 Uiso 1 1 calc R . .
C11Z C 0.7180(5) 0.1831(5) 1.2013(4) 0.082(3) Uani 1 1 d . . .
H11K H 0.6804 0.1859 1.2180 0.098 Uiso 1 1 calc R . .
C12Z C 0.7516(4) 0.2251(4) 1.1851(4) 0.066(2) Uani 1 1 d . . .
C13Z C 0.7641(5) 0.3119(4) 1.1771(4) 0.071(3) Uani 1 1 d . . .
C14Z C 0.7463(6) 0.3662(4) 1.1844(4) 0.087(4) Uani 1 1 d . . .
H14H H 0.7110 0.3800 1.2005 0.104 Uiso 1 1 calc R . .
C15Z C 0.7888(6) 0.3929(4) 1.1642(4) 0.083(3) Uani 1 1 d . . .
H15J H 0.7887 0.4290 1.1633 0.100 Uiso 1 1 calc R . .
C16Z C 0.8335(5) 0.3583(3) 1.1446(4) 0.067(3) Uani 1 1 d . . .
N1Z N 0.9246(4) 0.2853(3) 1.1070(3) 0.0607(18) Uani 1 1 d . . .
H1ZA H 0.8963 0.2677 1.1198 0.073 Uiso 1 1 calc R . .
N2Z N 0.9957(4) 0.2189(3) 1.0786(3) 0.0661(19) Uani 1 1 d . . .
N3Z N 0.9095(4) 0.1829(3) 1.1162(3) 0.0549(16) Uani 1 1 d . . .
N4Z N 0.8449(4) 0.1206(3) 1.1469(3) 0.0599(18) Uani 1 1 d . . .
N5Z N 0.8026(3) 0.2065(3) 1.1624(3) 0.0564(17) Uani 1 1 d . . .
H5ZA H 0.8303 0.2244 1.1492 0.068 Uiso 1 1 calc R . .
N6Z N 0.7327(4) 0.2741(4) 1.1924(3) 0.074(2) Uani 1 1 d . . .
N7Z N 0.8179(4) 0.3086(3) 1.1523(3) 0.0623(19) Uani 1 1 d . . .
N8Z N 0.8828(5) 0.3702(3) 1.1214(3) 0.074(2) Uani 1 1 d . . .
N100 N 0.9461(6) 0.1133(4) 0.5608(4) 0.098(3) Uani 1 1 d DU . .
O100 O 1.0010(5) 0.1392(3) 0.5983(4) 0.110(3) Uani 1 1 d DU . .
O101 O 0.8919(4) 0.1316(3) 0.5544(4) 0.103(3) Uani 1 1 d DU . .
O102 O 0.9453(6) 0.0653(4) 0.5275(3) 0.129(3) Uani 1 1 d DU . .
N110 N 0.5876(6) 0.0643(5) 0.1728(4) 0.116(4) Uani 1 1 d DU . .
O110 O 0.5841(6) 0.0678(8) 0.2203(4) 0.249(9) Uani 1 1 d DU . .
O111 O 0.6162(5) 0.0287(4) 0.1465(4) 0.127(3) Uani 1 1 d DU . .
O112 O 0.5545(6) 0.0971(4) 0.1502(5) 0.149(4) Uani 1 1 d DU . .
N120 N 0.9439(17) 0.7237(13) 0.5938(14) 0.159(11) Uiso 0.50 1 d PDU F 1
O120 O 0.9722(9) 0.7326(7) 0.5585(7) 0.103(5) Uiso 0.50 1 d PDU F 1
O121 O 0.9013(9) 0.7531(7) 0.6091(7) 0.110(5) Uiso 0.50 1 d PDU F 1
O122 O 0.9640(8) 0.6853(6) 0.6147(6) 0.080(4) Uiso 0.50 1 d PDU F 1
N121 N 0.9705(16) 0.7009(11) 0.5945(14) 0.164(11) Uiso 0.50 1 d PDU G 2
O123 O 1.0118(13) 0.7075(10) 0.5676(10) 0.161(8) Uiso 0.50 1 d PDU G 2
O124 O 0.9251(15) 0.7253(12) 0.6127(13) 0.171(10) Uiso 0.50 1 d PDU G 2
O125 O 0.9861(8) 0.6588(7) 0.6048(7) 0.096(5) Uiso 0.50 1 d PDU G 2
N130 N 0.8191(4) 0.8320(3) 0.1717(4) 0.074(2) Uani 1 1 d DU . .
O130 O 0.7579(3) 0.8188(3) 0.1707(3) 0.087(2) Uani 1 1 d DU . .
O131 O 0.8345(4) 0.8528(4) 0.1391(4) 0.130(4) Uani 1 1 d DU . .
O132 O 0.8685(4) 0.8237(4) 0.2056(3) 0.100(2) Uani 1 1 d DU . .
N150 N 0.4337(8) 0.2954(6) 0.1616(6) 0.069(4) Uani 0.50 1 d PDU H 1
O150 O 0.3740(9) 0.2963(9) 0.1363(8) 0.114(8) Uani 0.50 1 d PDU H 1
O151 O 0.4662(7) 0.2594(5) 0.1430(5) 0.080(4) Uani 0.50 1 d PDU H 1
O152 O 0.4670(11) 0.3351(6) 0.2063(7) 0.096(7) Uani 0.50 1 d PDU H 1
N151 N 0.3683(8) 0.2924(6) 0.1613(9) 0.070(5) Uani 0.50 1 d PDU I 2
O153 O 0.3126(7) 0.3084(7) 0.1558(7) 0.105(5) Uani 0.50 1 d PDU I 2
O154 O 0.4245(9) 0.3223(7) 0.1899(9) 0.093(6) Uani 0.50 1 d PDU I 2
O155 O 0.3671(11) 0.2409(5) 0.1437(7) 0.126(7) Uani 0.50 1 d PDU I 2
N180 N 0.1568(6) 0.0538(4) 0.2937(5) 0.109(3) Uani 1 1 d DU . .
O180 O 0.1707(7) 0.0879(4) 0.2722(5) 0.167(5) Uani 1 1 d DU . .
O181 O 0.2024(5) 0.0499(6) 0.3336(5) 0.178(6) Uani 1 1 d DU . .
O182 O 0.0995(4) 0.0225(3) 0.2768(4) 0.108(3) Uani 1 1 d DU . .
N190 N 0.7437(7) 0.5218(6) 0.0939(6) 0.114(4) Uiso 0.75 1 d PDU J 1
O190 O 0.6917(5) 0.5397(4) 0.0804(5) 0.090(3) Uiso 0.75 1 d PDU J 1
O191 O 0.7657(8) 0.5077(6) 0.1343(6) 0.153(5) Uiso 0.75 1 d PDU J 1
O192 O 0.7914(6) 0.5252(5) 0.0674(5) 0.113(4) Uiso 0.75 1 d PDU J 1
O193 O 0.8233(11) 0.5206(8) 0.1472(8) 0.050(5) Uiso 0.25 1 d PU J 1
O198 O 0.664(4) 0.534(3) 0.004(3) 0.20(2) Uiso 0.25 1 d PU . 2
O194 O 0.687(2) 0.5356(17) 0.041(2) 0.121(12) Uiso 0.25 1 d PU . 2
O195 O 1.3802(16) 0.4874(12) 0.9985(12) 0.082(8) Uiso 0.25 1 d P . 2
O196 O 1.2624(17) 0.4754(13) 0.9924(14) 0.098(9) Uiso 0.25 1 d PU . 2
O197 O 1.3168(9) 0.4688(6) 1.0268(7) 0.091(4) Uiso 0.50 1 d PU . 2
N200 N 0.7778(10) 0.0680(15) 0.3585(11) 0.098(8) Uani 0.50 1 d PDU . .
O200 O 0.7511(8) 0.0812(8) 0.3192(7) 0.111(5) Uani 0.50 1 d PDU . .
O201 O 0.8382(7) 0.0849(6) 0.3857(7) 0.096(4) Uani 0.50 1 d PDU . .
O202 O 0.7412(10) 0.0433(8) 0.3808(8) 0.141(7) Uani 0.50 1 d PDU . .
O203 O 0.6706(15) 0.0922(12) 0.3390(12) 0.086(8) Uiso 0.25 1 d P . .
O204 O 0.7905(14) 0.0680(17) 0.3553(13) 0.109(7) Uiso 0.50 1 d PU . .
O205 O 0.731(2) 0.1349(18) 0.3219(16) 0.125(11) Uiso 0.25 1 d PU . .
N210 N 0.5663(3) 0.5889(2) 0.2370(3) 0.0504(15) Uani 1 1 d DU . .
O210 O 0.6128(3) 0.6271(2) 0.2497(3) 0.0778(19) Uani 1 1 d DU . .
O211 O 0.5357(4) 0.5651(3) 0.1878(3) 0.101(2) Uani 1 1 d DU . .
O212 O 0.5498(3) 0.5698(2) 0.2720(3) 0.0694(16) Uani 1 1 d DU . .
N230 N 1.2149(8) 0.5833(5) 1.2435(7) 0.065(4) Uani 0.50 1 d PDU . .
O230 O 0.7345(13) 0.3991(11) 0.7155(9) 0.128(7) Uani 0.50 1 d PU . .
O231 O 1.1588(9) 0.5535(7) 1.2334(10) 0.135(6) Uani 0.50 1 d PDU . .
O232 O 1.2174(10) 0.6065(9) 1.2078(9) 0.140(6) Uani 0.50 1 d PDU . .
O233 O 1.160(2) 0.5543(16) 1.1819(17) 0.122(9) Uiso 0.25 1 d PU . .
O234 O 1.1906(12) 0.5666(9) 1.2753(10) 0.132(7) Uiso 0.50 1 d PU . .
O235 O 0.7504(15) 0.3752(11) 0.7301(13) 0.151(9) Uiso 0.50 1 d PU . .
O236 O 1.2258(13) 0.5481(11) 1.2155(11) 0.072(6) Uiso 0.25 1 d PU . .
N240 N 0.5644(10) 0.4365(9) 1.3995(8) 0.150(9) Uiso 0.50 1 d PDU . .
O240 O 0.5253(8) 0.4154(7) 1.3528(7) 0.106(5) Uiso 0.50 1 d PDU . .
O241 O 0.6275(8) 0.4412(7) 1.4145(7) 0.092(4) Uiso 0.50 1 d PDU . .
O242 O 0.5351(17) 0.4611(16) 1.4368(12) 0.298(18) Uiso 0.50 1 d PDU . .
N250 N 0.8890(9) 0.6246(8) 1.3233(7) 0.073(4) Uiso 0.50 1 d PDU . 1
O250 O 0.0694(9) 0.3286(7) 0.6641(7) 0.067(5) Uiso 0.50 1 d PDU . 1
O251 O 0.1217(10) 0.4134(7) 0.7109(8) 0.116(5) Uiso 0.50 1 d PD . 1
O252 O 0.8546(11) 0.6302(10) 1.3598(9) 0.120(6) Uiso 0.50 1 d PDU K 1
N251 N 0.8874(8) 0.6519(6) 1.3530(7) 0.066(4) Uiso 0.50 1 d PDU . 2
O253 O 0.0665(11) 0.3394(9) 0.6782(8) 0.090(7) Uiso 0.50 1 d PDU . 2
O254 O 0.8477(7) 0.6090(5) 1.3301(7) 0.076(4) Uiso 0.50 1 d PDU L 2
O255 O 0.1189(10) 0.3220(8) 0.6036(8) 0.119(6) Uiso 0.50 1 d PD . 2
N260 N 0.7094(11) 0.2732(9) 0.3618(14) 0.181(11) Uiso 0.50 1 d PDU . .
O260 O 0.7692(9) 0.2658(8) 0.3604(8) 0.122(6) Uiso 0.50 1 d PDU . .
O261 O 0.6960(10) 0.3184(8) 0.3809(9) 0.141(7) Uiso 0.50 1 d PDU . .
O262 O 0.6590(10) 0.2311(8) 0.3428(8) 0.134(6) Uiso 0.50 1 d PDU . .
O1 O 0.6260(4) 0.3445(3) 0.7456(3) 0.097(2) Uiso 1 1 d . . .
O2 O 0.6536(5) 0.3809(4) 0.8609(4) 0.112(3) Uiso 1 1 d . . .
O3 O 0.7302(6) 0.7962(5) 0.5328(5) 0.160(4) Uiso 1 1 d . . .
O4 O 0.6576(4) 0.8804(3) 0.1353(3) 0.0857(19) Uiso 1 1 d . . .
O5 O 0.5989(4) 0.9540(4) 0.2051(4) 0.111(3) Uiso 1 1 d . . .
O6 O 0.6926(5) 0.8781(4) 0.4926(4) 0.125(3) Uiso 1 1 d . . .
O7 O 0.5345(6) 0.9497(5) 0.5715(5) 0.163(4) Uiso 1 1 d . . .
O8 O 0.6613(7) 0.9731(5) 0.5565(5) 0.168(4) Uiso 1 1 d . . .
O9 O 0.0332(9) 0.5317(6) 0.2847(6) 0.080(4) Uiso 0.50 1 d P . .
O9X O 0.0702(12) 0.5374(9) 0.2914(9) 0.128(7) Uiso 0.50 1 d P . .
O10 O 0.5726(7) 0.4420(5) -0.0915(6) 0.062(3) Uiso 0.50 1 d P . .
O10X O 0.5898(16) 0.4600(12) -0.0660(13) 0.179(12) Uiso 0.50 1 d P . .
O11 O 0.2362(6) 0.5359(5) 0.0756(5) 0.151(4) Uiso 1 1 d . . .
O12 O 0.2322(4) 0.3550(4) 0.3477(4) 0.109(3) Uiso 1 1 d . . .
O15 O 0.2574(5) 0.1773(4) 0.3544(4) 0.136(3) Uiso 1 1 d . . .
O16 O 0.6453(5) 0.5906(4) 0.5739(4) 0.132(3) Uiso 1 1 d . . .
O17 O 0.7559(4) 0.3654(3) 0.6123(3) 0.103(2) Uiso 1 1 d . . .
O18 O 0.6139(5) 0.7144(4) 0.4836(4) 0.126(3) Uiso 1 1 d . . .
O19 O 0.7856(4) 0.4375(3) 0.5604(3) 0.098(2) Uiso 1 1 d . . .
O20 O 0.8109(4) 0.3767(3) 0.4619(3) 0.104(2) Uiso 1 1 d . . .
O21 O 0.6638(5) 0.4817(4) 0.5302(4) 0.133(3) Uiso 1 1 d . . .
O22 O 0.4483(7) 1.0099(6) 0.6082(6) 0.188(5) Uiso 1 1 d . . .
O23 O 0.8234(4) 0.7549(3) 0.6845(3) 0.105(2) Uiso 1 1 d . . .
O24 O 0.8846(4) 0.6073(3) 0.6431(3) 0.092(2) Uiso 1 1 d . . .
O25 O 0.9103(4) 0.5028(4) 0.6255(4) 0.109(3) Uiso 1 1 d . . .
O26 O 0.5553(6) 0.6354(4) 0.5162(4) 0.141(3) Uiso 1 1 d . . .
O27 O 0.2190(5) 0.0807(4) 0.5564(4) 0.114(3) Uiso 1 1 d . . .
O28 O 0.6597(6) 0.0400(5) 0.4953(5) 0.146(4) Uiso 1 1 d . . .
O29 O 0.5730(5) 0.1149(4) 0.5209(4) 0.126(3) Uiso 1 1 d . . .
O30 O 0.6343(11) 0.3454(9) 0.3257(9) 0.057(5) Uiso 0.25 1 d P . .
O30X O 0.6077(17) 0.3094(14) 0.2214(14) 0.074(9) Uiso 0.25 1 d P H .
O30Y O 0.5909(11) 0.2597(9) 0.2162(9) 0.053(5) Uiso 0.25 1 d P H .
O30Z O 0.647(2) 0.3267(17) 0.2676(17) 0.112(11) Uiso 0.25 1 d P H .
O30V O 0.5158(16) 0.2248(13) 0.1643(13) 0.096(9) Uiso 0.25 1 d P . .
O30W O 0.617(3) 0.298(3) 0.236(3) 0.14(2) Uiso 0.25 1 d P . .
O31 O 0.6027(4) 0.0380(3) 0.0461(3) 0.096(2) Uiso 1 1 d . . .
O32 O 0.9811(5) 0.8617(4) 0.1541(4) 0.076(3) Uiso 0.75 1 d P . .
O32X O 0.9985(11) 0.8682(8) 0.1806(10) 0.047(5) Uiso 0.25 1 d P . .
O33 O 0.4833(6) 0.6468(5) 0.3244(5) 0.146(4) Uiso 1 1 d . . .
O34 O 0.4320(3) 0.1379(2) 0.9706(2) 0.0663(15) Uiso 1 1 d . . .
O35 O 0.5168(5) 0.1043(4) 0.6063(4) 0.133(3) Uiso 1 1 d . . .
O36 O -0.0087(8) 0.4899(6) 0.5664(6) 0.085(4) Uiso 0.50 1 d P . .
O36X O 0.0118(8) 0.5217(7) 0.5597(6) 0.091(4) Uiso 0.50 1 d P . .
O37 O 0.4670(6) 0.2544(5) 0.6021(5) 0.145(4) Uiso 1 1 d . . .
O38 O 0.4100(6) 0.1610(5) 0.6067(5) 0.154(4) Uiso 1 1 d . . .
O39 O 0.5646(7) 0.1754(6) 0.2605(6) 0.183(5) Uiso 1 1 d . . .
O40 O 0.9975(5) 0.1162(4) 0.9380(4) 0.098(2) Uiso 1 1 d . . .
O42 O 0.616(3) 0.411(3) 0.403(3) 0.39(4) Uiso 0.50 1 d P . .
O43 O 0.9740(18) 0.1070(14) 0.9055(15) 0.215(14) Uiso 0.50 1 d P . .
O46 O 0.6200(13) 0.3405(11) 0.4486(11) 0.172(9) Uiso 0.50 1 d P . .
O47 O 1.0711(5) 0.8533(4) 0.2415(4) 0.043(2) Uiso 0.50 1 d P . .
O47X O 1.0944(7) 0.8652(5) 0.2661(6) 0.068(3) Uiso 0.50 1 d P . .
O48 O 0.4338(4) -0.2247(3) 0.4550(3) 0.103(2) Uiso 1 1 d . . .
O49 O 1.2223(8) 0.2137(5) 0.9611(6) 0.070(4) Uiso 0.50 1 d P . .
O49X O 1.2561(9) 0.2234(6) 0.9792(7) 0.084(4) Uiso 0.50 1 d P . .
O52 O 0.3326(6) 0.1067(4) 0.6506(4) 0.139(3) Uiso 1 1 d . . .
O53 O 0.6269(5) 0.9745(4) 0.3145(4) 0.128(3) Uiso 1 1 d . . .
O54 O 0.9562(9) 0.0051(7) 0.9221(8) 0.102(5) Uiso 0.50 1 d P . .
O54X O 0.9754(7) 0.0115(6) 0.9565(6) 0.076(4) Uiso 0.50 1 d P . .
O55 O 0.9072(7) -0.0694(6) 0.8462(7) 0.078(4) Uiso 0.50 1 d P . .
O55X O 0.9046(9) -0.0827(7) 0.8150(8) 0.097(5) Uiso 0.50 1 d P . .
O56 O 0.9166(7) 0.4731(5) 1.1010(6) 0.068(3) Uiso 0.50 1 d P . .
O56X O 0.8965(11) 0.4801(8) 1.1225(9) 0.122(7) Uiso 0.50 1 d P . .
O59 O 0.6226(7) 0.3241(5) 0.5481(5) 0.174(5) Uiso 1 1 d . . .
O61 O 0.7993(8) 0.0301(6) 0.4689(6) 0.197(5) Uiso 1 1 d . . .
O65 O 0.1032(8) 0.5640(6) 0.0347(6) 0.209(6) Uiso 1 1 d . . .
O67 O -0.0792(15) 0.5661(11) 0.2497(12) 0.158(9) Uiso 0.50 1 d P . .
O67X O -0.0527(16) 0.5449(12) 0.2336(12) 0.174(11) Uiso 0.50 1 d P . .
O71 O 0.2243(18) -0.0163(13) 0.3586(13) 0.087(9) Uiso 0.25 1 d P . .
O71X O 0.8427(9) 0.0531(8) 0.6469(7) 0.084(5) Uiso 0.50 1 d P . .
O71Y O 0.8814(18) 0.0903(15) 0.6499(14) 0.106(10) Uiso 0.25 1 d P . .
O71Z O 0.816(3) 0.034(2) 0.6428(18) 0.114(14) Uiso 0.25 1 d P . .
O72 O 0.9919(13) 0.4822(10) 1.0348(11) 0.162(8) Uiso 0.50 1 d P . .
O72X O 0.970(3) 0.477(2) 1.077(2) 0.31(2) Uiso 0.50 1 d P . .
O75 O 0.1258(7) 0.1539(6) 0.5559(6) 0.071(4) Uiso 0.50 1 d P . .
O75X O 0.1098(9) 0.1339(7) 0.5631(7) 0.095(5) Uiso 0.50 1 d P . .
O76 O 0.3606(7) 0.2233(5) 1.0234(5) 0.060(3) Uiso 0.50 1 d P . .
O77 O 0.3969(10) 0.2244(7) 1.0305(7) 0.097(5) Uiso 0.50 1 d P . .
O79 O 0.4596(4) 0.0626(3) 0.0236(3) 0.0848(19) Uiso 1 1 d . . .
O81 O 0.1356(11) 0.2480(9) 0.5622(9) 0.136(7) Uiso 0.50 1 d P . .
O85 O 0.1077(7) 0.2072(6) 0.0123(6) 0.178(5) Uiso 1 1 d . . .
O86X O 0.1514(9) 0.2362(7) 0.5154(8) 0.112(5) Uiso 0.50 1 d P . .
O86Y O 0.1740(9) 0.2483(7) 0.4756(8) 0.115(5) Uiso 0.50 1 d P . .
O88 O 0.4164(16) 0.6050(12) 0.3758(13) 0.196(11) Uiso 0.50 1 d P . .
O88X O 0.4507(19) 0.5663(17) 0.4405(15) 0.106(11) Uiso 0.25 1 d P . .
O88Y O 0.5404(11) 0.4651(10) 0.5675(9) 0.128(7) Uiso 0.50 1 d P . .
O88Z O 0.4607(13) 0.5992(10) 0.4181(11) 0.070(6) Uiso 0.25 1 d P . .
O90 O 1.1310(5) 0.1890(4) 1.2036(3) 0.067(2) Uiso 0.75 1 d P . .
O90X O 1.1620(15) 0.2033(11) 1.2000(11) 0.070(7) Uiso 0.25 1 d P . .
O90Y O 1.1521(19) 0.1884(15) 1.1379(15) 0.112(10) Uiso 0.25 1 d P . .
O90Z O 1.2251(18) 0.2350(14) 1.2085(14) 0.106(10) Uiso 0.25 1 d P . .
O91 O 0.0586(8) 0.5808(7) 0.5421(7) 0.099(5) Uiso 0.50 1 d P . .
O91X O 0.0571(11) 0.6261(9) 0.5626(9) 0.133(6) Uiso 0.50 1 d P . .
O91Y O 1.0072(18) 0.6143(15) 0.5965(14) 0.108(10) Uiso 0.25 1 d P . .
O92 O 1.0694(15) 0.5247(12) 1.1342(12) 0.182(10) Uiso 0.50 1 d P . .
O92X O 1.1082(17) 0.5664(14) 1.1331(14) 0.102(9) Uiso 0.25 1 d P . .
O92Y O 1.0388(12) 0.5100(10) 1.1748(10) 0.152(8) Uiso 0.50 1 d P . .
O94 O 1.1821(7) 0.2152(5) 1.1221(5) 0.065(3) Uiso 0.50 1 d P . .
O94X O 1.2369(15) 0.2306(12) 1.0830(13) 0.090(8) Uiso 0.25 1 d P . .
O94Y O 1.2238(16) 0.2289(11) 1.1279(12) 0.070(7) Uiso 0.25 1 d P . .
O94Z O 1.2668(17) 0.2469(13) 1.1623(14) 0.097(9) Uiso 0.25 1 d P . .
O95 O 0.7335(14) 0.1840(12) 0.3328(11) 0.077(7) Uiso 0.25 1 d P . .
O95X O 0.6815(16) 0.1753(12) 0.3376(12) 0.088(8) Uiso 0.25 1 d P . .
O95Y O 0.7330(16) 0.2296(14) 0.3439(12) 0.087(8) Uiso 0.25 1 d P . .
O96 O 0.4791(13) 0.4605(10) 1.3947(11) 0.166(9) Uiso 0.50 1 d P . .
O98 O 0.243(2) -0.0294(18) 0.4435(18) 0.143(14) Uiso 0.25 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
_geom_angle_publ_flag
N1C Pd1 N1A 85.7(2) . . ?
N1C Pd1 N2P 94.7(3) . . ?
N1A Pd1 N2P 176.6(3) . . ?
N1C Pd1 N1P 174.8(2) . . ?
N1A Pd1 N1P 94.5(2) . . ?
N2P Pd1 N1P 85.4(3) . . ?
N1D Pd2 N2A 84.6(2) . . ?
N1D Pd2 N3P 179.7(3) . . ?
N2A Pd2 N3P 95.1(2) . . ?
N1D Pd2 N4P 94.7(2) . . ?
N2A Pd2 N4P 179.3(2) . . ?
N3P Pd2 N4P 85.6(2) . . ?
N3A Pd3 N1E 85.8(2) . . ?
N3A Pd3 N6P 177.2(3) . . ?
N1E Pd3 N6P 95.8(3) . . ?
N3A Pd3 N5P 94.3(3) . . ?
N1E Pd3 N5P 178.9(3) . . ?
N6P Pd3 N5P 84.1(3) . . ?
N2C Pd4 N1B 86.7(2) . . ?
N2C Pd4 N8P 94.3(3) . . ?
N1B Pd4 N8P 178.7(3) . . ?
N2C Pd4 N7P 178.4(3) . . ?
N1B Pd4 N7P 93.1(2) . . ?
N8P Pd4 N7P 85.9(3) . . ?
N2D Pd5 N3B 86.3(2) . . ?
N2D Pd5 N10P 93.7(2) . . ?
N3B Pd5 N10P 176.7(2) . . ?
N2D Pd5 N9P 178.5(2) . . ?
N3B Pd5 N9P 95.0(2) . . ?
N10P Pd5 N9P 85.0(3) . . ?
N2E Pd6 N2B 84.6(2) . . ?
N2E Pd6 N12P 95.7(3) . . ?
N2B Pd6 N12P 179.7(3) . . ?
N2E Pd6 N11P 178.1(2) . . ?
N2B Pd6 N11P 94.6(2) . . ?
N12P Pd6 N11P 85.1(3) . . ?
N1A C1A C2A 122.0(6) . . ?
C3A C2A C1A 119.0(6) . . ?
C2A C3A C4A 118.5(6) . . ?
C2A C3A C16A 122.1(6) . . ?
C4A C3A C16A 119.3(6) . . ?
C5A C4A C3A 118.9(6) . . ?
N1A C5A C4A 121.7(6) . . ?
N2A C6A C7A 122.4(6) . . ?
C6A C7A C8A 118.9(7) . . ?
C9A C8A C7A 118.8(6) . . ?
C9A C8A C17A 122.1(6) . . ?
C7A C8A C17A 119.0(6) . . ?
C10A C9A C8A 118.6(6) . . ?
N2A C10A C9A 122.4(7) . . ?
N3A C11A C12A 122.5(6) . . ?
C11A C12A C13A 119.4(6) . . ?
C14A C13A C12A 117.8(6) . . ?
C14A C13A C18A 121.9(6) . . ?
C12A C13A C18A 120.2(6) . . ?
C15A C14A C13A 119.5(6) . . ?
N3A C15A C14A 122.6(6) . . ?
N6A C16A N4A 125.4(6) . . ?
N6A C16A C3A 116.9(6) . . ?
N4A C16A C3A 117.6(6) . . ?
N5A C17A N4A 125.1(6) . . ?
N5A C17A C8A 116.1(5) . . ?
N4A C17A C8A 118.7(6) . . ?
N5A C18A N6A 123.7(6) . . ?
N5A C18A C13A 118.5(5) . . ?
N6A C18A C13A 117.6(6) . . ?
C1A N1A C5A 119.8(6) . . ?
C1A N1A Pd1 119.5(5) . . ?
C5A N1A Pd1 120.7(4) . . ?
C6A N2A C10A 118.9(6) . . ?
C6A N2A Pd2 118.0(4) . . ?
C10A N2A Pd2 122.6(5) . . ?
C15A N3A C11A 118.1(6) . . ?
C15A N3A Pd3 122.2(5) . . ?
C11A N3A Pd3 119.8(5) . . ?
C17A N4A C16A 114.5(6) . . ?
C17A N5A C18A 115.9(5) . . ?
C16A N6A C18A 115.3(6) . . ?
N1B C1B C2B 122.0(6) . . ?
C1B C2B C3B 118.7(6) . . ?
C4B C3B C2B 119.0(6) . . ?
C4B C3B C16B 120.9(6) . . ?
C2B C3B C16B 120.0(6) . . ?
C5B C4B C3B 118.9(6) . . ?
N1B C5B C4B 121.7(6) . . ?
N2B C6B C7B 122.5(6) . . ?
C6B C7B C8B 119.2(6) . . ?
C7B C8B C9B 118.0(6) . . ?
C7B C8B C17B 121.6(6) . . ?
C9B C8B C17B 120.3(6) . . ?
C10B C9B C8B 119.3(6) . . ?
N2B C10B C9B 122.1(6) . . ?
N3B C11B C12B 121.4(6) . . ?
C11B C12B C13B 119.1(6) . . ?
C14B C13B C12B 118.7(6) . . ?
C14B C13B C18B 121.6(5) . . ?
C12B C13B C18B 119.6(5) . . ?
C15B C14B C13B 118.9(6) . . ?
N3B C15B C14B 122.4(6) . . ?
N6B C16B N4B 125.4(5) . . ?
N6B C16B C3B 117.6(5) . . ?
N4B C16B C3B 116.8(5) . . ?
N4B C17B N5B 125.3(6) . . ?
N4B C17B C8B 116.9(5) . . ?
N5B C17B C8B 117.7(5) . . ?
N5B C18B N6B 125.1(5) . . ?
N5B C18B C13B 117.6(5) . . ?
N6B C18B C13B 117.1(5) . . ?
C1B N1B C5B 119.6(5) . . ?
C1B N1B Pd4 119.5(4) . . ?
C5B N1B Pd4 120.9(4) . . ?
C6B N2B C10B 118.9(6) . . ?
C6B N2B Pd6 121.2(5) . . ?
C10B N2B Pd6 119.6(5) . . ?
C11B N3B C15B 119.4(5) . . ?
C11B N3B Pd5 118.6(4) . . ?
C15B N3B Pd5 122.1(4) . . ?
C17B N4B C16B 114.6(5) . . ?
C18B N5B C17B 115.1(5) . . ?
C16B N6B C18B 114.5(5) . . ?
N1C C1C C2C 122.7(7) . . ?
C1C C2C C3C 119.3(7) . . ?
C6C C3C C2C 125(2) . . ?
C6C C3C C4C 119(2) . . ?
C2C C3C C4C 116.7(7) . . ?
C6C C3C C21C 7(4) . . ?
C2C C3C C21C 118.3(16) . . ?
C4C C3C C21C 124.9(16) . . ?
C5C C4C C3C 120.3(7) . . ?
N1C C5C C4C 122.2(7) . . ?
C3C C6C C7C 121(4) . . ?
C3C C6C C11C 124(3) . . ?
C7C C6C C11C 115(3) . . ?
C8C C7C C6C 123(2) . . ?
C7C C8C C9C 120.7(19) . . ?
C8C C9C C10C 118(2) . . ?
C8C C9C C14C 121(3) . . ?
C10C C9C C14C 121(3) . . ?
C11C C10C C9C 121(2) . . ?
C10C C11C C6C 121.1(19) . . ?
C19C C21C C17C 118(2) . . ?
C19C C21C C3C 118(2) . . ?
C17C C21C C3C 123(3) . . ?
C18C C17C C21C 120.2(18) . . ?
C17C C18C C22C 122.8(14) . . ?
C14C C22C C20C 118(3) . . ?
C14C C22C C18C 127(2) . . ?
C20C C22C C18C 115(2) . . ?
C19C C20C C22C 121.3(18) . . ?
C21C C19C C20C 122.6(16) . . ?
N2C C12C C13C 122.7(7) . . ?
C12C C13C C14C 119.5(7) . . ?
C22C C14C C15C 119.2(16) . . ?
C22C C14C C13C 124.2(16) . . ?
C15C C14C C13C 116.4(7) . . ?
C22C C14C C9C 7(3) . . ?
C15C C14C C9C 125.6(17) . . ?
C13C C14C C9C 118.0(17) . . ?
C16C C15C C14C 120.8(7) . . ?
N2C C16C C15C 122.5(7) . . ?
C5C N1C C1C 118.8(6) . . ?
C5C N1C Pd1 124.5(5) . . ?
C1C N1C Pd1 116.4(5) . . ?
C16C N2C C12C 118.0(7) . . ?
C16C N2C Pd4 123.9(5) . . ?
C12C N2C Pd4 117.9(5) . . ?
N1D C1D C2D 121.9(7) . . ?
C1D C2D C3D 119.4(7) . . ?
C4D C3D C2D 117.7(6) . . ?
C4D C3D C6D 121.7(7) . . ?
C2D C3D C6D 120.5(7) . . ?
C5D C4D C3D 120.0(7) . . ?
N1D C5D C4D 121.9(7) . . ?
C11D C6D C7D 119.1(6) . . ?
C11D C6D C3D 120.1(6) . . ?
C7D C6D C3D 120.8(6) . . ?
C8D C7D C6D 120.5(7) . . ?
C7D C8D C9D 120.9(7) . . ?
C8D C9D C10D 118.9(7) . . ?
C8D C9D C14D 121.2(7) . . ?
C10D C9D C14D 119.9(7) . . ?
C11D C10D C9D 120.1(7) . . ?
C6D C11D C10D 120.5(7) . . ?
N2D C12D C13D 121.7(7) . . ?
C12D C13D C14D 120.9(7) . . ?
C13D C14D C15D 117.0(6) . . ?
C13D C14D C9D 121.7(7) . . ?
C15D C14D C9D 121.2(7) . . ?
C16D C15D C14D 119.8(7) . . ?
N2D C16D C15D 122.6(6) . . ?
C5D N1D C1D 119.1(6) . . ?
C5D N1D Pd2 120.4(4) . . ?
C1D N1D Pd2 120.0(5) . . ?
C12D N2D C16D 118.0(6) . . ?
C12D N2D Pd5 120.0(5) . . ?
C16D N2D Pd5 121.9(4) . . ?
N1E C1E C2E 122.0(6) . . ?
C1E C2E C3E 120.5(7) . . ?
C2E C3E C4E 116.5(7) . . ?
C2E C3E C6E 121.3(6) . . ?
C4E C3E C6E 122.2(6) . . ?
C5E C4E C3E 120.7(6) . . ?
N1E C5E C4E 122.5(6) . . ?
C11E C6E C7E 117.4(7) . . ?
C11E C6E C3E 121.8(6) . . ?
C7E C6E C3E 120.7(6) . . ?
C8E C7E C6E 121.1(6) . . ?
C7E C8E C9E 121.6(6) . . ?
C10E C9E C8E 117.7(7) . . ?
C10E C9E C14E 121.5(6) . . ?
C8E C9E C14E 120.8(6) . . ?
C11E C10E C9E 121.3(6) . . ?
C10E C11E C6E 120.9(6) . . ?
N2E C12E C13E 122.3(6) . . ?
C12E C13E C14E 120.9(6) . . ?
C15E C14E C13E 115.8(6) . . ?
C15E C14E C9E 122.2(6) . . ?
C13E C14E C9E 122.0(6) . . ?
C16E C15E C14E 120.8(6) . . ?
N2E C16E C15E 122.1(6) . . ?
C1E N1E C5E 117.8(6) . . ?
C1E N1E Pd3 120.1(5) . . ?
C5E N1E Pd3 122.0(5) . . ?
C16E N2E C12E 118.1(6) . . ?
C16E N2E Pd6 122.1(5) . . ?
C12E N2E Pd6 118.9(5) . . ?
C41P C3P C4P 49.0(14) . . ?
C41P C3P N1P 115.2(13) . . ?
C4P C3P N1P 117.8(11) . . ?
C3P C4P N2P 106.7(16) . . ?
C3P C41P N2P 112.5(19) . . ?
C10P C9P N3P 111(2) . . ?
C10P C91P N3P 111.3(18) . . ?
C9P C10P C91P 38.7(11) . . ?
C9P C10P N4P 116.5(12) . . ?
C91P C10P N4P 119.3(12) . . ?
N5P C15P C16P 108.4(8) . . ?
N6P C16P C15P 109.9(9) . . ?
C22P C21P N7P 106(2) . . ?
C21P C22P N8P 107(2) . . ?
N7P C99P C92P 106.3(18) . . ?
N8P C92P C99P 106(2) . . ?
C28P C27P N9P 109.7(7) . . ?
N10P C28P C27P 107.4(7) . . ?
C34P C33P N11P 109.4(8) . . ?
C33P C34P N12P 110.5(7) . . ?
C1P N1P C3P 111.0(8) . . ?
C1P N1P C2P 109.8(8) . . ?
C3P N1P C2P 107.5(8) . . ?
C1P N1P Pd1 111.3(5) . . ?
C3P N1P Pd1 104.6(6) . . ?
C2P N1P Pd1 112.4(5) . . ?
C6P N2P C5P 111(2) . . ?
C6P N2P C4P 82(3) . . ?
C5P N2P C4P 128.5(12) . . ?
C6P N2P C41P 123(3) . . ?
C5P N2P C41P 94.3(15) . . ?
C4P N2P C41P 44.2(12) . . ?
C6P N2P C69P 15(2) . . ?
C5P N2P C69P 102.0(13) . . ?
C4P N2P C69P 97(2) . . ?
C41P N2P C69P 138(2) . . ?
C6P N2P Pd1 113.2(17) . . ?
C5P N2P Pd1 112.8(6) . . ?
C4P N2P Pd1 105.8(8) . . ?
C41P N2P Pd1 101.8(9) . . ?
C69P N2P Pd1 107.2(13) . . ?
C8P N3P C7P 102.2(13) . . ?
C8P N3P C91P 93.2(17) . . ?
C7P N3P C91P 127.9(17) . . ?
C8P N3P C9P 124.8(18) . . ?
C7P N3P C9P 101.6(19) . . ?
C91P N3P C9P 35.0(10) . . ?
C8P N3P C71P 127(2) . . ?
C7P N3P C71P 30.9(14) . . ?
C91P N3P C71P 104(3) . . ?
C9P N3P C71P 72(3) . . ?
C8P N3P Pd2 111.1(6) . . ?
C7P N3P Pd2 112.1(6) . . ?
C91P N3P Pd2 107.7(9) . . ?
C9P N3P Pd2 104.5(9) . . ?
C71P N3P Pd2 110.2(16) . . ?
C11P N4P C10P 110.4(8) . . ?
C11P N4P C12P 108.5(7) . . ?
C10P N4P C12P 109.1(8) . . ?
C11P N4P Pd2 111.8(5) . . ?
C10P N4P Pd2 106.6(5) . . ?
C12P N4P Pd2 110.4(5) . . ?
C15P N5P C13P 108.3(9) . . ?
C15P N5P C14P 109.9(7) . . ?
C13P N5P C14P 107.4(8) . . ?
C15P N5P Pd3 108.3(7) . . ?
C13P N5P Pd3 114.8(6) . . ?
C14P N5P Pd3 108.1(6) . . ?
C16P N6P C17P 110.5(7) . . ?
C16P N6P C18P 109.2(8) . . ?
C17P N6P C18P 108.2(7) . . ?
C16P N6P Pd3 106.7(6) . . ?
C17P N6P Pd3 107.5(5) . . ?
C18P N6P Pd3 114.8(5) . . ?
C19P N7P C99P 104.4(15) . . ?
C19P N7P C20P 107.9(8) . . ?
C99P N7P C20P 115.7(16) . . ?
C19P N7P C21P 123.3(17) . . ?
C99P N7P C21P 23.5(10) . . ?
C20P N7P C21P 94.5(17) . . ?
C19P N7P Pd4 113.3(5) . . ?
C99P N7P Pd4 105.7(8) . . ?
C20P N7P Pd4 109.9(5) . . ?
C21P N7P Pd4 106.1(10) . . ?
C92P N8P C23P 130.6(15) . . ?
C92P N8P C94P 67(2) . . ?
C23P N8P C94P 111(2) . . ?
C92P N8P C93P 121.9(19) . . ?
C23P N8P C93P 22.9(10) . . ?
C94P N8P C93P 130.8(19) . . ?
C92P N8P C22P 39.2(11) . . ?
C23P N8P C22P 103.7(16) . . ?
C94P N8P C22P 103(2) . . ?
C93P N8P C22P 86.8(17) . . ?
C92P N8P C24P 105(2) . . ?
C23P N8P C24P 84.1(18) . . ?
C94P N8P C24P 37.5(12) . . ?
C93P N8P C24P 107.1(19) . . ?
C22P N8P C24P 136.9(17) . . ?
C92P N8P Pd4 104.7(9) . . ?
C23P N8P Pd4 118.3(9) . . ?
C94P N8P Pd4 114.6(10) . . ?
C93P N8P Pd4 109.0(11) . . ?
C22P N8P Pd4 104.3(8) . . ?
C24P N8P Pd4 108.9(8) . . ?
C26P N9P C25P 109.2(7) . . ?
C26P N9P C27P 110.7(6) . . ?
C25P N9P C27P 109.3(7) . . ?
C26P N9P Pd5 108.1(5) . . ?
C25P N9P Pd5 113.6(5) . . ?
C27P N9P Pd5 106.0(5) . . ?
C28P N10P C30P 107.9(7) . . ?
C28P N10P C29P 111.7(7) . . ?
C30P N10P C29P 108.2(7) . . ?
C28P N10P Pd5 106.6(5) . . ?
C30P N10P Pd5 115.0(5) . . ?
C29P N10P Pd5 107.4(5) . . ?
C32P N11P C31P 108.5(8) . . ?
C32P N11P C33P 111.0(7) . . ?
C31P N11P C33P 107.4(8) . . ?
C32P N11P Pd6 111.0(5) . . ?
C31P N11P Pd6 114.1(6) . . ?
C33P N11P Pd6 104.7(5) . . ?
C36P N12P C35P 110.3(7) . . ?
C36P N12P C34P 109.3(7) . . ?
C35P N12P C34P 109.4(7) . . ?
C36P N12P Pd6 111.7(5) . . ?
C35P N12P Pd6 108.7(5) . . ?
C34P N12P Pd6 107.4(5) . . ?
N8X C1X N1X 127.2(6) . . ?
N8X C1X C2X 124.1(7) . . ?
N1X C1X C2X 108.8(6) . . ?
C3X C2X C1X 107.6(7) . . ?
C2X C3X C4X 107.1(6) . . ?
N2X C4X N1X 127.7(6) . . ?
N2X C4X C3X 124.3(6) . . ?
N1X C4X C3X 108.0(6) . . ?
N2X C5X N3X 127.7(6) . . ?
N2X C5X C6X 122.6(6) . . ?
N3X C5X C6X 109.7(6) . . ?
C7X C6X C5X 107.2(6) . . ?
C6X C7X C8X 106.7(6) . . ?
N4X C8X N3X 127.5(6) . . ?
N4X C8X C7X 122.3(6) . . ?
N3X C8X C7X 110.2(6) . . ?
N4X C9X N5X 127.5(6) . . ?
N4X C9X C10X 123.8(7) . . ?
N5X C9X C10X 108.7(6) . . ?
C11X C10X C9X 106.0(7) . . ?
C10X C11X C12X 108.9(6) . . ?
N6X C12X N5X 126.8(7) . . ?
N6X C12X C11X 126.0(6) . . ?
N5X C12X C11X 107.2(6) . . ?
N6X C13X N7X 127.6(6) . . ?
N6X C13X C14X 122.9(6) . . ?
N7X C13X C14X 109.5(7) . . ?
C15X C14X C13X 107.1(6) . . ?
C14X C15X C16X 106.3(7) . . ?
N8X C16X N7X 128.2(6) . . ?
N8X C16X C15X 121.2(6) . . ?
N7X C16X C15X 110.6(6) . . ?
C1X N1X C4X 108.6(6) . . ?
C4X N2X C5X 122.3(6) . . ?
C8X N3X C5X 106.3(5) . . ?
C9X N4X C8X 122.3(6) . . ?
C9X N5X C12X 109.1(6) . . ?
C12X N6X C13X 123.3(6) . . ?
C16X N7X C13X 106.6(6) . . ?
C16X N8X C1X 122.1(6) . . ?
N8Y C1Y N1Y 128.1(8) . . ?
N8Y C1Y C2Y 125.8(9) . . ?
N1Y C1Y C2Y 106.1(10) . . ?
C3Y C2Y C1Y 109.5(9) . . ?
C2Y C3Y C4Y 106.4(11) . . ?
N2Y C4Y N1Y 126.8(8) . . ?
N2Y C4Y C3Y 124.3(11) . . ?
N1Y C4Y C3Y 108.8(10) . . ?
N2Y C5Y N3Y 126.7(9) . . ?
N2Y C5Y C6Y 122.9(8) . . ?
N3Y C5Y C6Y 110.4(7) . . ?
C7Y C6Y C5Y 107.1(8) . . ?
C6Y C7Y C8Y 105.6(8) . . ?
N4Y C8Y N3Y 127.0(7) . . ?
N4Y C8Y C7Y 121.6(7) . . ?
N3Y C8Y C7Y 111.4(7) . . ?
N4Y C9Y N5Y 127.0(7) . . ?
N4Y C9Y C10Y 124.4(7) . . ?
N5Y C9Y C10Y 108.6(6) . . ?
C11Y C10Y C9Y 107.3(7) . . ?
C10Y C11Y C12Y 107.8(7) . . ?
N6Y C12Y N5Y 127.7(7) . . ?
N6Y C12Y C11Y 123.8(7) . . ?
N5Y C12Y C11Y 108.5(6) . . ?
N6Y C13Y N7Y 127.7(7) . . ?
N6Y C13Y C14Y 121.0(8) . . ?
N7Y C13Y C14Y 111.2(8) . . ?
C15Y C14Y C13Y 105.1(9) . . ?
C14Y C15Y C16Y 107.5(8) . . ?
N8Y C16Y N7Y 127.6(9) . . ?
N8Y C16Y C15Y 121.6(8) . . ?
N7Y C16Y C15Y 110.7(9) . . ?
C4Y N1Y C1Y 109.2(8) . . ?
C4Y N2Y C5Y 122.9(8) . . ?
C5Y N3Y C8Y 105.4(7) . . ?
C9Y N4Y C8Y 122.9(6) . . ?
C12Y N5Y C9Y 107.8(6) . . ?
C12Y N6Y C13Y 121.2(7) . . ?
C13Y N7Y C16Y 105.4(7) . . ?
C1Y N8Y C16Y 122.1(8) . . ?
N8Z C1Z N1Z 126.1(10) . . ?
N8Z C1Z C2Z 122.8(9) . . ?
N1Z C1Z C2Z 111.1(9) . . ?
C3Z C2Z C1Z 106.8(9) . . ?
C2Z C3Z C4Z 106.1(10) . . ?
N2Z C4Z N1Z 127.4(9) . . ?
N2Z C4Z C3Z 122.0(10) . . ?
N1Z C4Z C3Z 110.6(9) . . ?
N2Z C5Z N3Z 127.9(8) . . ?
N2Z C5Z C6Z 122.4(9) . . ?
N3Z C5Z C6Z 109.6(8) . . ?
C7Z C6Z C5Z 106.2(8) . . ?
C6Z C7Z C8Z 108.4(8) . . ?
N4Z C8Z N3Z 127.2(8) . . ?
N4Z C8Z C7Z 125.3(8) . . ?
N3Z C8Z C7Z 107.4(8) . . ?
N4Z C9Z N5Z 127.6(8) . . ?
N4Z C9Z C10Z 123.0(8) . . ?
N5Z C9Z C10Z 109.4(8) . . ?
C11Z C10Z C9Z 106.2(9) . . ?
C10Z C11Z C12Z 108.2(9) . . ?
N6Z C12Z N5Z 127.6(9) . . ?
N6Z C12Z C11Z 123.0(9) . . ?
N5Z C12Z C11Z 109.4(8) . . ?
N6Z C13Z N7Z 128.1(8) . . ?
N6Z C13Z C14Z 124.6(11) . . ?
N7Z C13Z C14Z 107.3(10) . . ?
C15Z C14Z C13Z 107.8(11) . . ?
C14Z C15Z C16Z 108.1(10) . . ?
N8Z C16Z N7Z 124.3(8) . . ?
N8Z C16Z C15Z 126.0(10) . . ?
N7Z C16Z C15Z 109.6(11) . . ?
C4Z N1Z C1Z 105.4(8) . . ?
C4Z N2Z C5Z 122.8(9) . . ?
C5Z N3Z C8Z 108.4(7) . . ?
C8Z N4Z C9Z 122.3(7) . . ?
C12Z N5Z C9Z 106.7(8) . . ?
C13Z N6Z C12Z 122.0(9) . . ?
C13Z N7Z C16Z 107.2(8) . . ?
C16Z N8Z C1Z 124.4(8) . . ?
O101 N100 O100 123.0(10) . . ?
O101 N100 O102 116.9(11) . . ?
O100 N100 O102 120.1(10) . . ?
O110 N110 O111 120.9(14) . . ?
O110 N110 O112 116.5(14) . . ?
O111 N110 O112 122.4(11) . . ?
O120 N120 O121 118.1(17) . . ?
O120 N120 O122 117.4(16) . . ?
O121 N120 O122 124.4(17) . . ?
O123 N121 O124 137(2) . . ?
O123 N121 O125 100.5(17) . . ?
O124 N121 O125 122(2) . . ?
O91Y O125 N121 157(3) . . ?
O131 N130 O130 121.3(9) . . ?
O131 N130 O132 117.0(8) . . ?
O130 N130 O132 121.6(8) . . ?
O150 N150 O151 121.8(16) . . ?
O150 N150 O152 121.0(17) . . ?
O151 N150 O152 116.9(15) . . ?
N150 O151 O30V 138.8(17) . . ?
O153 N151 O154 123.4(16) . . ?
O153 N151 O155 118.0(16) . . ?
O154 N151 O155 117.7(15) . . ?
O180 N180 O182 121.8(13) . . ?
O180 N180 O181 119.1(12) . . ?
O182 N180 O181 119.1(11) . . ?
O190 N190 O191 130.9(15) . . ?
O190 N190 O192 117.1(13) . . ?
O191 N190 O192 111.0(13) . . ?
O193 O191 N190 106.9(17) . . ?
O194 O198 O197 129(10) . 2_766 ?
O194 O198 O195 97(9) . 2_766 ?
O197 O198 O195 124(9) 2_766 2_766 ?
O194 O198 O196 69(6) . 2_766 ?
O197 O198 O196 60(5) 2_766 2_766 ?
O195 O198 O196 137(7) 2_766 2_766 ?
O198 O194 O195 42(5) . 2_766 ?
O198 O194 O196 73(6) . 2_766 ?
O195 O194 O196 105(4) 2_766 2_766 ?
O198 O194 O197 26(5) . 2_766 ?
O195 O194 O197 65(3) 2_766 2_766 ?
O196 O194 O197 48(2) 2_766 2_766 ?
O198 O195 O194 41(5) 2_766 2_766 ?
O198 O195 O197 28(5) 2_766 . ?
O194 O195 O197 65(3) 2_766 . ?
O198 O195 O10X 109(6) 2_766 2_766 ?
O194 O195 O10X 134(3) 2_766 2_766 ?
O197 O195 O10X 81.8(16) . 2_766 ?
O197 O196 O194 76(3) . 2_766 ?
O197 O196 O198 39(3) . 2_766 ?
O194 O196 O198 37(3) 2_766 2_766 ?
O198 O197 O196 81(5) 2_766 . ?
O198 O197 O195 28(5) 2_766 . ?
O196 O197 O195 99(2) . . ?
O198 O197 O194 25(5) 2_766 2_766 ?
O196 O197 O194 56(2) . 2_766 ?
O195 O197 O194 49.9(18) . 2_766 ?
O200 N200 O201 123.8(17) . . ?
O200 N200 O202 121.3(18) . . ?
O201 N200 O202 113.7(17) . . ?
N200 O200 O204 13(2) . . ?
N200 O200 O205 126(3) . . ?
O204 O200 O205 130(3) . . ?
O204 O201 N200 12(3) . . ?
N200 O202 O204 7(3) . . ?
O201 O204 O200 138(4) . . ?
O201 O204 O202 108(2) . . ?
O200 O204 O202 103(2) . . ?
O95 O205 O200 162(4) . . ?
O95 O205 O95X 44(2) . . ?
O200 O205 O95X 148(3) . . ?
O95 O205 O203 124(3) . . ?
O200 O205 O203 67(2) . . ?
O95X O205 O203 81(2) . . ?
O210 N210 O211 120.0(7) . . ?
O210 N210 O212 122.4(7) . . ?
O211 N210 O212 117.4(7) . . ?
O236 N230 O235 131(2) . 2_767 ?
O236 N230 O234 105(2) . . ?
O235 N230 O234 106(2) 2_767 . ?
O236 N230 O231 82.9(19) . . ?
O235 N230 O231 146(2) 2_767 . ?
O234 N230 O231 52.1(13) . . ?
O236 N230 O230 108(2) . 2_767 ?
O235 N230 O230 42.9(15) 2_767 2_767 ?
O234 N230 O230 81.4(19) . 2_767 ?
O231 N230 O230 133(2) . 2_767 ?
O236 N230 O232 87(2) . . ?
O235 N230 O232 77.6(18) 2_767 . ?
O234 N230 O232 157.6(19) . . ?
O231 N230 O232 113.0(18) . . ?
O230 N230 O232 113.0(17) 2_767 . ?
O236 N230 O233 61(2) . . ?
O235 N230 O233 139(2) 2_767 . ?
O234 N230 O233 106(2) . . ?
O231 N230 O233 54.4(17) . . ?
O230 N230 O233 167(2) 2_767 . ?
O232 N230 O233 63.1(18) . . ?
O235 O230 N230 63(3) . 2_767 ?
O235 O230 O234 95(3) . 2_767 ?
N230 O230 O234 48.8(15) 2_767 2_767 ?
O234 O231 N230 63.4(17) . . ?
O234 O231 O233 142(3) . . ?
N230 O231 O233 78(2) . . ?
O234 O231 O236 87(2) . . ?
N230 O231 O236 43.9(12) . . ?
O233 O231 O236 61(2) . . ?
N230 O232 O235 47.7(13) . 2_767 ?
N230 O232 O233 70.3(19) . . ?
O235 O232 O233 117(2) 2_767 . ?
N230 O232 O236 41.1(12) . . ?
O235 O232 O236 79.8(16) 2_767 . ?
O233 O232 O236 54.9(18) . . ?
O231 O233 O236 65(2) . . ?
O231 O233 O232 91(2) . . ?
O236 O233 O232 65(2) . . ?
O231 O233 O92X 135(3) . . ?
O236 O233 O92X 159(3) . . ?
O232 O233 O92X 104(3) . . ?
O231 O233 N230 47.1(14) . . ?
O236 O233 N230 39.6(15) . . ?
O232 O233 N230 46.7(13) . . ?
O92X O233 N230 143(3) . . ?
O231 O234 N230 64.5(15) . . ?
O231 O234 O230 114(2) . 2_767 ?
N230 O234 O230 49.8(13) . 2_767 ?
O231 O234 O236 57.0(17) . . ?
N230 O234 O236 34.5(11) . . ?
O230 O234 O236 65.6(15) 2_767 . ?
O230 O235 N230 74(3) . 2_767 ?
O230 O235 O232 119(4) . 2_767 ?
N230 O235 O232 54.7(15) 2_767 2_767 ?
N230 O236 O233 79(2) . . ?
N230 O236 O231 53.1(14) . . ?
O233 O236 O231 54.3(19) . . ?
N230 O236 O232 51.5(15) . . ?
O233 O236 O232 60.3(19) . . ?
O231 O236 O232 82.9(16) . . ?
N230 O236 O234 40.3(14) . . ?
O233 O236 O234 89(2) . . ?
O231 O236 O234 36.2(11) . . ?
O232 O236 O234 90.3(17) . . ?
O241 N240 O240 129(2) . . ?
O241 N240 O42 34(3) . 1_556 ?
O240 N240 O42 108(4) . 1_556 ?
O241 N240 O242 116(2) . . ?
O240 N240 O242 115(2) . . ?
O42 N240 O242 131(4) 1_556 . ?
O42 O241 N240 78(5) 1_556 . ?
N240 O242 O96 89(2) . . ?
O251 N250 O252 120(3) 2_667 . ?
O251 N250 O250 133(2) 2_667 2_667 ?
O252 N250 O250 107(2) . 2_667 ?
N250 O251 O67 129(2) 2_667 2_566 ?
O255 N251 O254 116(2) 2_667 . ?
O255 N251 O253 132.4(18) 2_667 2_667 ?
O254 N251 O253 111.9(18) . 2_667 ?
O261 N260 O260 122(2) . . ?
O261 N260 O95Y 171(2) . . ?
O260 N260 O95Y 48.9(15) . . ?
O261 N260 O262 118.5(19) . . ?
O260 N260 O262 119.1(19) . . ?
O95Y N260 O262 70.2(18) . . ?
O95Y O260 N260 67(2) . . ?
N260 O262 O95Y 54.0(16) . . ?
N260 O262 O95X 116(2) . . ?
O95Y O262 O95X 64.1(19) . . ?
O10 O10X O195 169(4) . 2_766 ?
O30W O30X O30Z 50(9) . . ?
O30W O30X O30Y 51(9) . . ?
O30Z O30X O30Y 101(3) . . ?
O30W O30Y O30X 25(4) . . ?
O30W O30Y O30V 138(4) . . ?
O30X O30Y O30V 115(2) . . ?
O30W O30Z O30X 26(4) . . ?
O30W O30Z O30 125(5) . . ?
O30X O30Z O30 133(3) . . ?
O151 O30V O30Y 117(2) . . ?
O30X O30W O30Z 103(10) . . ?
O30X O30W O30Y 105(10) . . ?
O30Z O30W O30Y 152(8) . . ?
O241 O42 N240 68(5) 1_554 1_554 ?
O56X O56 O72X 158(3) . . ?
O67X O67 O251 158(4) . 2_566 ?
O71Z O71 O71X 7(4) 2_656 2_656 ?
O71Z O71X O71Y 170(6) . . ?
O71Z O71X O71 10(5) . 2_656 ?
O71Y O71X O71 162(3) . 2_656 ?
O71X O71Y O71Z 4(2) . . ?
O71X O71Z O71 163(8) . 2_656 ?
O71X O71Z O71Y 6(4) . . ?
O71 O71Z O71Y 158(5) 2_656 . ?
O72 O72X O56 149(4) . . ?
O81 O86X O86Y 154(2) . . ?
O88Y O88X O88Z 127(5) 2_666 . ?
O88X O88Z O88 126(3) . . ?
O90 O90X O90Z 164(4) . . ?
O90 O90X O90Y 106(3) . . ?
O90Z O90X O90Y 89(3) . . ?
O94 O90Y O90X 119(3) . . ?
O94 O90Y O94Y 18.3(14) . . ?
O90X O90Y O94Y 107(2) . . ?
O90X O90Z O94Z 130(3) . . ?
O91 O91X O91Y 94(2) . 1_455 ?
O125 O91Y O91X 96(3) . 1_655 ?
O92X O92 O92Y 137(3) . . ?
O92 O92X O233 82(3) . . ?
O94Y O94 O90Y 137(3) . . ?
O94Y O94 O94Z 24(2) . . ?
O90Y O94 O94Z 117(2) . . ?
O94Y O94 O94X 43(2) . . ?
O90Y O94 O94X 156(2) . . ?
O94Z O94 O94X 66.8(16) . . ?
O94Y O94X O94 26.5(15) . . ?
O94 O94Y O94Z 137(4) . . ?
O94 O94Y O94X 111(3) . . ?
O94Z O94Y O94X 112(4) . . ?
O94 O94Y O90Y 24.5(19) . . ?
O94Z O94Y O90Y 117(3) . . ?
O94X O94Y O90Y 130(3) . . ?
O94Y O94Z O90Z 95(3) . . ?
O94Y O94Z O94 19.1(19) . . ?
O90Z O94Z O94 75.6(18) . . ?
O95X O95 O95Y 93(3) . . ?
O95X O95 O205 84(3) . . ?
O95Y O95 O205 176(4) . . ?
O95 O95X O262 100(3) . . ?
O95 O95X O205 52(2) . . ?
O262 O95X O205 151(3) . . ?
O95 O95X O95Y 45(2) . . ?
O262 O95X O95Y 56.0(16) . . ?
O205 O95X O95Y 97(3) . . ?
O260 O95Y O95 137(4) . . ?
O260 O95Y N260 63.8(19) . . ?
O95 O95Y N260 155(3) . . ?
O260 O95Y O262 120(3) . . ?
O95 O95Y O262 101(3) . . ?
N260 O95Y O262 55.8(14) . . ?
O260 O95Y O95X 163(3) . . ?
O95 O95Y O95X 42(2) . . ?
N260 O95Y O95X 113(3) . . ?
O262 O95Y O95X 59.9(17) . . ?
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
Pd1 N1C 2.033(6) . ?
Pd1 N1A 2.043(5) . ?
Pd1 N2P 2.052(7) . ?
Pd1 N1P 2.066(6) . ?
Pd2 N1D 2.017(5) . ?
Pd2 N2A 2.042(6) . ?
Pd2 N3P 2.043(6) . ?
Pd2 N4P 2.053(6) . ?
Pd3 N3A 2.020(6) . ?
Pd3 N1E 2.022(6) . ?
Pd3 N6P 2.045(7) . ?
Pd3 N5P 2.049(7) . ?
Pd4 N2C 2.021(6) . ?
Pd4 N1B 2.035(5) . ?
Pd4 N8P 2.052(6) . ?
Pd4 N7P 2.052(7) . ?
Pd5 N2D 1.991(5) . ?
Pd5 N3B 2.037(5) . ?
Pd5 N10P 2.051(6) . ?
Pd5 N9P 2.058(5) . ?
Pd6 N2E 2.022(6) . ?
Pd6 N2B 2.029(5) . ?
Pd6 N12P 2.057(6) . ?
Pd6 N11P 2.072(7) . ?
C1A N1A 1.327(8) . ?
C1A C2A 1.382(9) . ?
C2A C3A 1.374(10) . ?
C3A C4A 1.395(9) . ?
C3A C16A 1.475(8) . ?
C4A C5A 1.382(9) . ?
C5A N1A 1.327(9) . ?
C6A N2A 1.326(10) . ?
C6A C7A 1.376(10) . ?
C7A C8A 1.391(9) . ?
C8A C9A 1.381(10) . ?
C8A C17A 1.480(9) . ?
C9A C10A 1.380(9) . ?
C10A N2A 1.340(8) . ?
C11A N3A 1.354(9) . ?
C11A C12A 1.358(10) . ?
C12A C13A 1.399(9) . ?
C13A C14A 1.387(9) . ?
C13A C18A 1.456(10) . ?
C14A C15A 1.369(10) . ?
C15A N3A 1.339(8) . ?
C16A N6A 1.320(9) . ?
C16A N4A 1.346(8) . ?
C17A N5A 1.323(8) . ?
C17A N4A 1.341(8) . ?
C18A N5A 1.337(8) . ?
C18A N6A 1.357(8) . ?
C1B N1B 1.333(8) . ?
C1B C2B 1.373(9) . ?
C2B C3B 1.389(9) . ?
C3B C4B 1.383(9) . ?
C3B C16B 1.489(8) . ?
C4B C5B 1.377(9) . ?
C5B N1B 1.336(8) . ?
C6B N2B 1.332(8) . ?
C6B C7B 1.376(9) . ?
C7B C8B 1.378(9) . ?
C8B C9B 1.406(9) . ?
C8B C17B 1.477(8) . ?
C9B C10B 1.363(10) . ?
C10B N2B 1.343(9) . ?
C11B N3B 1.336(8) . ?
C11B C12B 1.377(9) . ?
C12B C13B 1.397(8) . ?
C13B C14B 1.382(8) . ?
C13B C18B 1.480(8) . ?
C14B C15B 1.368(9) . ?
C15B N3B 1.344(8) . ?
C16B N6B 1.328(8) . ?
C16B N4B 1.338(8) . ?
C17B N4B 1.327(8) . ?
C17B N5B 1.328(8) . ?
C18B N5B 1.327(8) . ?
C18B N6B 1.339(7) . ?
C1C N1C 1.345(10) . ?
C1C C2C 1.370(10) . ?
C2C C3C 1.394(10) . ?
C3C C6C 1.34(4) . ?
C3C C4C 1.404(11) . ?
C3C C21C 1.58(3) . ?
C4C C5C 1.366(11) . ?
C5C N1C 1.320(9) . ?
C6C C7C 1.38(4) . ?
C6C C11C 1.43(6) . ?
C7C C8C 1.35(2) . ?
C8C C9C 1.36(5) . ?
C9C C10C 1.42(4) . ?
C9C C14C 1.60(3) . ?
C10C C11C 1.35(2) . ?
C21C C19C 1.34(4) . ?
C21C C17C 1.39(4) . ?
C17C C18C 1.370(18) . ?
C18C C22C 1.42(4) . ?
C22C C14C 1.34(3) . ?
C22C C20C 1.40(3) . ?
C20C C19C 1.38(2) . ?
C12C N2C 1.358(10) . ?
C12C C13C 1.370(10) . ?
C13C C14C 1.396(10) . ?
C14C C15C 1.392(11) . ?
C15C C16C 1.370(11) . ?
C16C N2C 1.317(9) . ?
C1D N1D 1.347(9) . ?
C1D C2D 1.375(9) . ?
C2D C3D 1.394(10) . ?
C3D C4D 1.391(10) . ?
C3D C6D 1.481(9) . ?
C4D C5D 1.369(9) . ?
C5D N1D 1.339(9) . ?
C6D C11D 1.386(10) . ?
C6D C7D 1.394(10) . ?
C7D C8D 1.371(9) . ?
C8D C9D 1.390(10) . ?
C9D C10D 1.396(10) . ?
C9D C14D 1.472(9) . ?
C10D C11D 1.390(10) . ?
C12D N2D 1.345(9) . ?
C12D C13D 1.379(10) . ?
C13D C14D 1.382(10) . ?
C14D C15D 1.397(10) . ?
C15D C16D 1.372(9) . ?
C16D N2D 1.356(9) . ?
C1E N1E 1.346(8) . ?
C1E C2E 1.375(10) . ?
C2E C3E 1.387(9) . ?
C3E C4E 1.390(9) . ?
C3E C6E 1.470(10) . ?
C4E C5E 1.357(10) . ?
C5E N1E 1.349(9) . ?
C6E C11E 1.407(9) . ?
C6E C7E 1.408(9) . ?
C7E C8E 1.349(10) . ?
C8E C9E 1.408(9) . ?
C9E C10E 1.386(9) . ?
C9E C14E 1.464(10) . ?
C10E C11E 1.371(10) . ?
C12E N2E 1.351(9) . ?
C12E C13E 1.352(10) . ?
C13E C14E 1.402(9) . ?
C14E C15E 1.401(9) . ?
C15E C16E 1.363(10) . ?
C16E N2E 1.344(8) . ?
C1P N1P 1.458(11) . ?
C2P N1P 1.487(10) . ?
C3P C41P 1.29(3) . ?
C3P C4P 1.44(3) . ?
C3P N1P 1.479(11) . ?
C4P N2P 1.49(2) . ?
C5P N2P 1.476(13) . ?
C41P N2P 1.54(3) . ?
C6P N2P 1.16(5) . ?
C69P N2P 1.70(6) . ?
C7P N3P 1.453(13) . ?
C71P N3P 1.56(4) . ?
C8P N3P 1.451(13) . ?
C9P C10P 1.37(2) . ?
C9P N3P 1.53(3) . ?
C91P C10P 1.39(3) . ?
C91P N3P 1.51(2) . ?
C10P N4P 1.470(10) . ?
C11P N4P 1.462(11) . ?
C12P N4P 1.492(10) . ?
C13P N5P 1.494(13) . ?
C14P N5P 1.501(11) . ?
C15P N5P 1.461(13) . ?
C15P C16P 1.492(17) . ?
C16P N6P 1.451(12) . ?
C17P N6P 1.484(9) . ?
C18P N6P 1.508(12) . ?
C19P N7P 1.442(12) . ?
C20P N7P 1.505(11) . ?
C21P C22P 1.46(4) . ?
C21P N7P 1.54(3) . ?
C22P N8P 1.57(3) . ?
C23P N8P 1.412(19) . ?
C94P N8P 1.43(2) . ?
C99P N7P 1.471(19) . ?
C99P C92P 1.61(4) . ?
C92P N8P 1.40(2) . ?
C93P N8P 1.52(2) . ?
C24P N8P 1.57(3) . ?
C25P N9P 1.488(11) . ?
C26P N9P 1.483(10) . ?
C27P C28P 1.497(13) . ?
C27P N9P 1.497(10) . ?
C28P N10P 1.465(10) . ?
C29P N10P 1.493(11) . ?
C30P N10P 1.481(10) . ?
C31P N11P 1.482(11) . ?
C32P N11P 1.447(11) . ?
C33P C34P 1.478(14) . ?
C33P N11P 1.488(11) . ?
C34P N12P 1.487(11) . ?
C35P N12P 1.475(10) . ?
C36P N12P 1.471(11) . ?
C1X N8X 1.330(9) . ?
C1X N1X 1.354(9) . ?
C1X C2X 1.438(10) . ?
C2X C3X 1.351(11) . ?
C3X C4X 1.451(10) . ?
C4X N2X 1.312(9) . ?
C4X N1X 1.370(8) . ?
C5X N2X 1.330(9) . ?
C5X N3X 1.374(8) . ?
C5X C6X 1.451(9) . ?
C6X C7X 1.330(10) . ?
C7X C8X 1.463(9) . ?
C8X N4X 1.328(9) . ?
C8X N3X 1.349(9) . ?
C9X N4X 1.325(9) . ?
C9X N5X 1.358(9) . ?
C9X C10X 1.443(10) . ?
C10X C11X 1.365(11) . ?
C11X C12X 1.427(11) . ?
C12X N6X 1.315(9) . ?
C12X N5X 1.375(8) . ?
C13X N6X 1.321(9) . ?
C13X N7X 1.363(8) . ?
C13X C14X 1.469(10) . ?
C14X C15X 1.338(11) . ?
C15X C16X 1.465(9) . ?
C16X N8X 1.323(9) . ?
C16X N7X 1.355(9) . ?
C1Y N8Y 1.325(13) . ?
C1Y N1Y 1.377(12) . ?
C1Y C2Y 1.448(14) . ?
C2Y C3Y 1.340(16) . ?
C3Y C4Y 1.441(12) . ?
C4Y N2Y 1.334(13) . ?
C4Y N1Y 1.359(12) . ?
C5Y N2Y 1.336(11) . ?
C5Y N3Y 1.355(10) . ?
C5Y C6Y 1.454(12) . ?
C6Y C7Y 1.341(11) . ?
C7Y C8Y 1.452(11) . ?
C8Y N4Y 1.342(10) . ?
C8Y N3Y 1.359(9) . ?
C9Y N4Y 1.313(9) . ?
C9Y N5Y 1.372(9) . ?
C9Y C10Y 1.433(10) . ?
C10Y C11Y 1.348(11) . ?
C11Y C12Y 1.434(10) . ?
C12Y N6Y 1.335(9) . ?
C12Y N5Y 1.365(10) . ?
C13Y N6Y 1.341(10) . ?
C13Y N7Y 1.354(11) . ?
C13Y C14Y 1.451(11) . ?
C14Y C15Y 1.346(13) . ?
C15Y C16Y 1.429(14) . ?
C16Y N8Y 1.326(12) . ?
C16Y N7Y 1.356(10) . ?
C1Z N8Z 1.327(12) . ?
C1Z N1Z 1.364(10) . ?
C1Z C2Z 1.424(15) . ?
C2Z C3Z 1.356(15) . ?
C3Z C4Z 1.444(13) . ?
C4Z N2Z 1.319(11) . ?
C4Z N1Z 1.360(12) . ?
C5Z N2Z 1.326(11) . ?
C5Z N3Z 1.358(11) . ?
C5Z C6Z 1.437(11) . ?
C6Z C7Z 1.357(13) . ?
C7Z C8Z 1.446(12) . ?
C8Z N4Z 1.314(11) . ?
C8Z N3Z 1.372(10) . ?
C9Z N4Z 1.320(11) . ?
C9Z N5Z 1.384(10) . ?
C9Z C10Z 1.452(13) . ?
C10Z C11Z 1.335(14) . ?
C11Z C12Z 1.448(14) . ?
C12Z N6Z 1.341(11) . ?
C12Z N5Z 1.350(11) . ?
C13Z N6Z 1.325(13) . ?
C13Z N7Z 1.372(13) . ?
C13Z C14Z 1.463(12) . ?
C14Z C15Z 1.339(16) . ?
C15Z C16Z 1.401(14) . ?
C16Z N8Z 1.326(13) . ?
C16Z N7Z 1.389(12) . ?
N100 O101 1.228(9) . ?
N100 O100 1.265(10) . ?
N100 O102 1.288(10) . ?
N110 O110 1.239(10) . ?
N110 O111 1.250(11) . ?
N110 O112 1.330(11) . ?
N120 O120 1.252(14) . ?
N120 O121 1.255(14) . ?
N120 O122 1.337(14) . ?
N121 O123 1.231(14) . ?
N121 O124 1.258(14) . ?
N121 O125 1.260(14) . ?
O125 O91Y 1.25(3) . ?
N130 O131 1.215(9) . ?
N130 O130 1.234(8) . ?
N130 O132 1.260(9) . ?
N150 O150 1.237(13) . ?
N150 O151 1.238(12) . ?
N150 O152 1.292(13) . ?
O151 O30V 1.53(3) . ?
N151 O153 1.225(13) . ?
N151 O154 1.239(14) . ?
N151 O155 1.277(13) . ?
N180 O180 1.229(10) . ?
N180 O182 1.244(10) . ?
N180 O181 1.264(11) . ?
N190 O190 1.209(11) . ?
N190 O191 1.228(12) . ?
N190 O192 1.310(11) . ?
O191 O193 1.11(2) . ?
O198 O194 0.95(7) . ?
O198 O197 0.96(7) 2_766 ?
O198 O195 0.98(7) 2_766 ?
O198 O196 1.50(8) 2_766 ?
O194 O195 1.44(5) 2_766 ?
O194 O196 1.47(5) 2_766 ?
O194 O197 1.72(6) 2_766 ?
O195 O198 0.98(7) 2_766 ?
O195 O194 1.44(6) 2_766 ?
O195 O197 1.71(4) . ?
O195 O10X 1.81(4) 2_766 ?
O196 O197 1.32(3) . ?
O196 O194 1.47(5) 2_766 ?
O196 O198 1.50(8) 2_766 ?
O197 O198 0.96(7) 2_766 ?
O197 O194 1.72(6) 2_766 ?
N200 O200 1.215(14) . ?
N200 O201 1.221(14) . ?
N200 O202 1.272(14) . ?
O200 O204 1.25(3) . ?
O200 O205 1.48(4) . ?
O201 O204 1.05(3) . ?
O202 O204 1.50(3) . ?
O203 O205 1.78(5) . ?
O205 O95 1.22(4) . ?
O205 O95X 1.54(5) . ?
N210 O210 1.203(7) . ?
N210 O211 1.229(8) . ?
N210 O212 1.257(7) . ?
N230 O236 1.06(3) . ?
N230 O235 1.15(3) 2_767 ?
N230 O234 1.21(3) . ?
N230 O231 1.226(13) . ?
N230 O230 1.23(3) 2_767 ?
N230 O232 1.267(14) . ?
N230 O233 1.64(4) . ?
O230 O235 0.87(3) . ?
O230 N230 1.23(3) 2_767 ?
O230 O234 1.60(3) 2_767 ?
O231 O234 1.07(3) . ?
O231 O233 1.36(4) . ?
O231 O236 1.52(3) . ?
O232 O235 1.52(3) 2_767 ?
O232 O233 1.55(4) . ?
O232 O236 1.62(3) . ?
O233 O236 1.46(5) . ?
O233 O92X 1.60(5) . ?
O234 O230 1.60(3) 2_767 ?
O234 O236 1.81(3) . ?
O235 N230 1.15(3) 2_767 ?
O235 O232 1.52(3) 2_767 ?
N240 O241 1.218(14) . ?
N240 O240 1.224(14) . ?
N240 O42 1.28(7) 1_556 ?
N240 O242 1.290(14) . ?
O241 O42 0.73(7) 1_556 ?
O242 O96 1.38(4) . ?
N250 O251 1.08(2) 2_667 ?
N250 O252 1.280(14) . ?
N250 O250 1.31(3) 2_667 ?
O250 N250 1.31(3) 2_667 ?
O251 N250 1.08(2) 2_667 ?
O251 O67 1.49(3) 2_566 ?
N251 O255 1.18(2) 2_667 ?
N251 O254 1.205(13) . ?
N251 O253 1.40(3) 2_667 ?
O253 N251 1.40(3) 2_667 ?
O255 N251 1.18(2) 2_667 ?
N260 O261 1.218(14) . ?
N260 O260 1.239(14) . ?
N260 O95Y 1.27(4) . ?
N260 O262 1.302(14) . ?
O260 O95Y 1.04(3) . ?
O262 O95Y 1.48(3) . ?
O262 O95X 1.54(3) . ?
O9 O9X 0.71(2) . ?
O10 O10X 0.68(3) . ?
O10X O195 1.81(4) 2_766 ?
O30 O30Z 1.54(4) . ?
O30X O30W 0.55(6) . ?
O30X O30Z 1.21(6) . ?
O30X O30Y 1.27(4) . ?
O30Y O30W 1.01(6) . ?
O30Y O30V 1.74(4) . ?
O30Z O30W 0.96(6) . ?
O32 O32X 0.67(2) . ?
O36 O36X 0.971(17) . ?
O40 O43 0.82(3) . ?
O42 O241 0.73(7) 1_554 ?
O42 N240 1.28(7) 1_554 ?
O47 O47X 0.669(14) . ?
O49 O49X 0.705(17) . ?
O54 O54X 0.855(18) . ?
O55 O55X 0.771(19) . ?
O56 O56X 0.75(2) . ?
O56 O72X 1.37(5) . ?
O67 O67X 0.88(3) . ?
O67 O251 1.49(3) 2_566 ?
O71 O71Z 0.88(5) 2_656 ?
O71 O71X 1.52(4) 2_656 ?
O71X O71Z 0.66(5) . ?
O71X O71Y 1.15(3) . ?
O71X O71 1.52(4) 2_656 ?
O71Y O71Z 1.80(6) . ?
O71Z O71 0.88(5) 2_656 ?
O72 O72X 1.31(5) . ?
O75 O75X 0.682(19) . ?
O76 O77 0.705(18) . ?
O81 O86X 1.29(2) . ?
O86X O86Y 1.33(2) . ?
O88 O88Z 1.32(3) . ?
O88X O88Y 0.83(4) 2_666 ?
O88X O88Z 1.20(4) . ?
O88Y O88X 0.83(4) 2_666 ?
O90 O90X 0.73(3) . ?
O90X O90Z 1.37(4) . ?
O90X O90Y 1.52(4) . ?
O90Y O94 1.10(4) . ?
O90Y O94Y 1.81(4) . ?
O90Z O94Z 1.70(4) . ?
O91 O91X 1.15(2) . ?
O91X O91Y 1.54(4) 1_455 ?
O91Y O91X 1.54(4) 1_655 ?
O92 O92X 1.28(4) . ?
O92 O92Y 1.46(3) . ?
O94 O94Y 0.84(3) . ?
O94 O94Z 1.75(4) . ?
O94 O94X 1.76(3) . ?
O94X O94Y 1.27(4) . ?
O94Y O94Z 1.05(4) . ?
O95 O95X 1.08(3) . ?
O95 O95Y 1.14(4) . ?
O95X O95Y 1.61(4) . ?
