#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:25:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179789 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/85/7008578.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_7008578
loop_
_publ_author_name
'Li, Sheng-Hui'
'Huang, Hai-Ping'
'Yu, Shu-Yan'
'Li, Yi-Zhi'
'Huang, Hui'
'Sei, Yoshihisa'
'Yamaguchi, Kentaro'
_publ_section_title
;
 Self-assembly of coordination molecular baskets as inorganic analogues
 of cyclotriveratrylenes (CTV).
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2346
_journal_page_last               2348
_journal_paper_doi               10.1039/b504639d
_journal_year                    2005
_chemical_formula_sum            'C102 H114 N18 O42 Pd3'
_chemical_formula_weight         2583.31
_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                103.37(3)
_cell_angle_beta                 91.54(3)
_cell_angle_gamma                105.97(3)
_cell_formula_units_Z            2
_cell_length_a                   17.182(3)
_cell_length_b                   17.856(4)
_cell_length_c                   23.319(5)
_cell_measurement_reflns_used    1585
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      1.2
_cell_volume                     6660(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART(Bruker, 2000)'
_computing_data_reduction        'SAINT(Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL(Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            47324
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         0.90
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABAS(Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2652
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1585
_refine_ls_number_reflns         26159
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.05P)²+1.88P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                18658
_reflns_number_total             26159
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b504639d.txt
_cod_data_source_block           1a
_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_database_code               7008578
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 0.402337(18) -0.132419(18) 0.071602(13) 0.04850(8) Uani 1 1 d . . .
Pd2 Pd 0.293050(18) -0.118526(18) 0.389062(13) 0.04836(8) Uani 1 1 d . . .
Pd3 Pd -0.000015(17) -0.070190(17) 0.157215(13) 0.04622(7) Uani 1 1 d . . .
C1 C 0.3247(2) -0.0416(2) 0.00028(17) 0.0536(10) Uani 1 1 d . . .
H1 H 0.2827 -0.0886 -0.0147 0.064 Uiso 1 1 d R . .
C2 C 0.3219(2) 0.0290(2) -0.01417(16) 0.0520(9) Uani 1 1 d . . .
H2 H 0.2782 0.0294 -0.0383 0.062 Uiso 1 1 calc R . .
C3 C 0.3858(2) 0.0997(2) 0.00805(15) 0.0436(8) Uani 1 1 d . . .
H3 H 0.3852 0.1470 -0.0019 0.052 Uiso 1 1 calc R . .
C4 C 0.4510(2) 0.09847(19) 0.04550(15) 0.0426(8) Uani 1 1 d . . .
C5 C 0.5155(3) 0.1658(3) 0.06767(19) 0.0602(10) Uani 1 1 d . . .
C6 C 0.5813(2) 0.1628(2) 0.10494(18) 0.0550(9) Uani 1 1 d . . .
C7 C 0.5767(3) 0.0926(2) 0.11689(17) 0.0569(10) Uani 1 1 d . . .
C8 C 0.6436(2) 0.0821(3) 0.14898(17) 0.0577(11) Uani 1 1 d . . .
H8 H 0.6894 0.1255 0.1634 0.069 Uiso 1 1 calc R . .
C9 C 0.6406(2) 0.0082(2) 0.15871(15) 0.0482(9) Uani 1 1 d . . .
H9 H 0.6843 0.0021 0.1797 0.058 Uiso 1 1 calc R . .
C10 C 0.5721(2) -0.0577(2) 0.13722(15) 0.0437(8) Uani 1 1 d . . .
H10 H 0.5701 -0.1073 0.1443 0.052 Uiso 1 1 calc R . .
C11 C 0.5098(2) 0.0248(2) 0.09626(14) 0.0429(8) Uani 1 1 d . . .
C12 C 0.4527(2) 0.0281(2) 0.05960(15) 0.0460(8) Uani 1 1 d . . .
C13 C 0.5122(2) 0.3027(2) 0.09788(15) 0.0437(8) Uani 1 1 d . . .
H13A H 0.5662 0.3355 0.1153 0.052 Uiso 1 1 calc R . .
H13B H 0.4804 0.2850 0.1286 0.052 Uiso 1 1 calc R . .
C14 C 0.4707(2) 0.3476(2) 0.06505(16) 0.0520(9) Uani 1 1 d . . .
H14A H 0.4535 0.3873 0.0936 0.062 Uiso 1 1 d R . .
H14B H 0.4244 0.3154 0.0368 0.062 Uiso 1 1 d R . .
C15 C 0.5727(2) 0.4698(2) 0.07213(17) 0.0540(9) Uani 1 1 d . . .
H15A H 0.5280 0.4926 0.0807 0.065 Uiso 1 1 d R . .
H15B H 0.5942 0.4635 0.1091 0.065 Uiso 1 1 d R . .
C16 C 0.6387(2) 0.52750(19) 0.04849(14) 0.0403(7) Uani 1 1 d . . .
H16A H 0.6224 0.5256 0.0079 0.048 Uiso 1 1 calc R . .
H16B H 0.6478 0.5820 0.0722 0.048 Uiso 1 1 calc R . .
C17 C 0.7762(2) 0.5487(2) 0.04709(19) 0.0617(11) Uani 1 1 d . . .
H17A H 0.7723 0.5951 0.0335 0.074 Uiso 1 1 calc R . .
H17B H 0.8099 0.5213 0.0227 0.074 Uiso 1 1 calc R . .
C18 C 0.8024(3) 0.5685(3) 0.11085(18) 0.0624(11) Uani 1 1 d . . .
H18A H 0.8487 0.6163 0.1206 0.075 Uiso 1 1 calc R . .
H18B H 0.7586 0.5806 0.1332 0.075 Uiso 1 1 calc R . .
C19 C 0.8306(3) 0.5188(2) 0.18681(18) 0.0601(10) Uani 1 1 d . . .
H19A H 0.7885 0.5413 0.2035 0.072 Uiso 1 1 calc R . .
H19B H 0.8826 0.5580 0.2025 0.072 Uiso 1 1 calc R . .
C20 C 0.8260(2) 0.4444(2) 0.20836(19) 0.0541(9) Uani 1 1 d . . .
H20A H 0.8672 0.4199 0.1923 0.065 Uiso 1 1 calc R . .
H20B H 0.8346 0.4578 0.2512 0.065 Uiso 1 1 calc R . .
C21 C 0.7317(2) 0.3122(2) 0.20246(16) 0.0511(9) Uani 1 1 d . . .
H21A H 0.7454 0.3204 0.2445 0.061 Uiso 1 1 calc R . .
H21B H 0.7665 0.2833 0.1811 0.061 Uiso 1 1 calc R . .
C22 C 0.6436(2) 0.2624(3) 0.18601(17) 0.0632(12) Uani 1 1 d . . .
H22A H 0.6292 0.2201 0.2069 0.076 Uiso 1 1 calc R . .
H22B H 0.6071 0.2957 0.1946 0.076 Uiso 1 1 calc R . .
C23 C 0.4784(2) -0.0784(2) 0.38806(17) 0.0580(11) Uani 1 1 d . . .
H23 H 0.4718 -0.1299 0.3646 0.070 Uiso 1 1 calc R . .
C24 C 0.5571(2) -0.0249(2) 0.40438(16) 0.0506(9) Uani 1 1 d . . .
H24 H 0.6025 -0.0411 0.3925 0.061 Uiso 1 1 calc R . .
C25 C 0.5662(2) 0.0523(2) 0.43839(14) 0.0456(9) Uani 1 1 d . . .
H25 H 0.6180 0.0884 0.4487 0.055 Uiso 1 1 calc R . .
C26 C 0.49828(18) 0.07647(18) 0.45734(14) 0.0350(7) Uani 1 1 d . . .
C27 C 0.5015(2) 0.15515(19) 0.49291(14) 0.0392(7) Uani 1 1 d . . .
C28 C 0.4333(2) 0.1717(2) 0.51110(15) 0.0440(8) Uani 1 1 d . . .
C29 C 0.3577(2) 0.1175(2) 0.49166(15) 0.0396(7) Uani 1 1 d . . .
C30 C 0.2860(2) 0.1337(2) 0.50807(17) 0.0525(10) Uani 1 1 d . . .
H30 H 0.2878 0.1844 0.5309 0.063 Uiso 1 1 calc R . .
C31 C 0.2116(2) 0.0757(2) 0.49113(14) 0.0413(8) Uani 1 1 d . . .
H31 H 0.1643 0.0886 0.5019 0.050 Uiso 1 1 calc R . .
C32 C 0.2065(2) -0.0025(3) 0.45782(16) 0.0506(9) Uani 1 1 d . . .
H32 H 0.1569 -0.0423 0.4479 0.061 Uiso 1 1 calc R . .
C33 C 0.3526(2) 0.0387(2) 0.45645(15) 0.0428(8) Uani 1 1 d . . .
C34 C 0.4198(2) 0.0215(2) 0.44009(16) 0.0447(8) Uani 1 1 d . . .
C35 C 0.5886(3) 0.2832(3) 0.4905(2) 0.0650(12) Uani 1 1 d . . .
H35A H 0.5863 0.3246 0.5251 0.078 Uiso 1 1 calc R . .
H35B H 0.5480 0.2801 0.4597 0.078 Uiso 1 1 calc R . .
C36 C 0.6733(2) 0.3007(2) 0.46923(18) 0.0562(10) Uani 1 1 d . . .
H36A H 0.6784 0.2540 0.4404 0.067 Uiso 1 1 calc R . .
H36B H 0.6826 0.3453 0.4506 0.067 Uiso 1 1 calc R . .
C37 C 0.8097(2) 0.3808(2) 0.51737(17) 0.0491(9) Uani 1 1 d . . .
H37A H 0.8509 0.3736 0.5431 0.059 Uiso 1 1 calc R . .
H37B H 0.8264 0.3728 0.4775 0.059 Uiso 1 1 calc R . .
C38 C 0.8025(2) 0.4638(2) 0.53772(16) 0.0522(9) Uani 1 1 d . . .
H38A H 0.8517 0.5020 0.5312 0.063 Uiso 1 1 calc R . .
H38B H 0.7572 0.4690 0.5148 0.063 Uiso 1 1 calc R . .
C39 C 0.7765(2) 0.5724(2) 0.61261(15) 0.0453(8) Uani 1 1 d . . .
H39A H 0.8259 0.6130 0.6095 0.054 Uiso 1 1 calc R . .
H39B H 0.7332 0.5740 0.5858 0.054 Uiso 1 1 calc R . .
C40 C 0.7541(2) 0.5852(3) 0.67395(16) 0.0599(11) Uani 1 1 d . . .
H40A H 0.7521 0.6397 0.6902 0.072 Uiso 1 1 calc R . .
H40B H 0.7896 0.5711 0.7001 0.072 Uiso 1 1 calc R . .
C41 C 0.6049(2) 0.5226(2) 0.63520(18) 0.0544(10) Uani 1 1 d . . .
H41A H 0.6098 0.5084 0.5930 0.065 Uiso 1 1 calc R . .
H41B H 0.6040 0.5782 0.6452 0.065 Uiso 1 1 calc R . .
C42 C 0.5244(2) 0.4739(3) 0.64459(18) 0.0627(12) Uani 1 1 d . . .
H42A H 0.5211 0.4758 0.6863 0.075 Uiso 1 1 calc R . .
H42B H 0.4823 0.4944 0.6313 0.075 Uiso 1 1 calc R . .
C43 C 0.4584(2) 0.3486(2) 0.63278(16) 0.0471(9) Uani 1 1 d . . .
H43A H 0.4619 0.3593 0.6756 0.057 Uiso 1 1 d R . .
H43B H 0.4073 0.3550 0.6192 0.057 Uiso 1 1 d R . .
C44 C 0.4513(2) 0.2610(2) 0.60542(17) 0.0592(11) Uani 1 1 d . . .
H44A H 0.5014 0.2490 0.6141 0.071 Uiso 1 1 calc R . .
H44B H 0.4071 0.2261 0.6204 0.071 Uiso 1 1 calc R . .
C45 C -0.0266(2) 0.0305(2) 0.27518(15) 0.0558(10) Uani 1 1 d . . .
H45 H -0.0452 -0.0167 0.2876 0.067 Uiso 1 1 calc R . .
C46 C -0.0215(2) 0.1049(2) 0.31411(15) 0.0458(8) Uani 1 1 d . . .
H46 H -0.0378 0.1074 0.3521 0.055 Uiso 1 1 calc R . .
C47 C 0.0080(2) 0.1747(2) 0.29517(16) 0.0494(9) Uani 1 1 d . . .
H47 H 0.0122 0.2244 0.3207 0.059 Uiso 1 1 calc R . .
C48 C 0.0318(2) 0.1709(2) 0.23717(17) 0.0494(9) Uani 1 1 d . . .
C49 C 0.06371(18) 0.24106(19) 0.21402(14) 0.0351(7) Uani 1 1 d . . .
C50 C 0.0867(2) 0.2307(2) 0.15758(17) 0.0475(8) Uani 1 1 d . . .
C51 C 0.08483(18) 0.1569(2) 0.12307(13) 0.0370(7) Uani 1 1 d . . .
C52 C 0.1083(2) 0.1459(2) 0.06655(15) 0.0524(10) Uani 1 1 d . . .
H52 H 0.1274 0.1903 0.0509 0.063 Uiso 1 1 calc R . .
C53 C 0.1041(2) 0.0701(2) 0.03244(16) 0.0494(9) Uani 1 1 d . . .
H53 H 0.1231 0.0639 -0.0048 0.059 Uiso 1 1 calc R . .
C54 C 0.0709(2) 0.0026(2) 0.05458(16) 0.0561(10) Uani 1 1 d . . .
H54 H 0.0644 -0.0489 0.0311 0.067 Uiso 1 1 calc R . .
C55 C 0.0556(2) 0.0896(2) 0.14605(16) 0.0484(8) Uani 1 1 d . . .
C56 C 0.0252(2) 0.0977(2) 0.20008(15) 0.0433(8) Uani 1 1 d . . .
C57 C -0.0131(2) 0.3327(2) 0.24738(17) 0.0518(9) Uani 1 1 d . . .
H57A H -0.0552 0.2945 0.2614 0.062 Uiso 1 1 calc R . .
H57B H -0.0300 0.3315 0.2071 0.062 Uiso 1 1 calc R . .
C58 C 0.0021(2) 0.4133(2) 0.28560(19) 0.0529(9) Uani 1 1 d . . .
H58A H -0.0490 0.4227 0.2969 0.063 Uiso 1 1 calc R . .
H58B H 0.0355 0.4187 0.3213 0.063 Uiso 1 1 calc R . .
C59 C 0.0654(2) 0.5492(2) 0.29611(19) 0.0513(9) Uani 1 1 d . . .
H59A H 0.0954 0.5488 0.3318 0.062 Uiso 1 1 calc R . .
H59B H 0.0175 0.5656 0.3073 0.062 Uiso 1 1 calc R . .
C60 C 0.1170(2) 0.6071(2) 0.26657(15) 0.0456(8) Uani 1 1 d . . .
H60A H 0.1448 0.6567 0.2955 0.055 Uiso 1 1 calc R . .
H60B H 0.1575 0.5849 0.2467 0.055 Uiso 1 1 calc R . .
C61 C 0.1093(2) 0.6865(2) 0.19929(16) 0.0562(10) Uani 1 1 d . . .
H61A H 0.1560 0.7196 0.2268 0.067 Uiso 1 1 calc R . .
H61B H 0.0748 0.7201 0.1949 0.067 Uiso 1 1 calc R . .
C62 C 0.1400(2) 0.6557(2) 0.13642(16) 0.0497(9) Uani 1 1 d . . .
H62A H 0.1706 0.7020 0.1234 0.060 Uiso 1 1 d R . .
H62B H 0.0968 0.6236 0.1056 0.060 Uiso 1 1 d R . .
C63 C 0.2049(2) 0.5789(2) 0.08879(17) 0.0499(9) Uani 1 1 d . . .
H63A H 0.2497 0.6172 0.0771 0.060 Uiso 1 1 d R . .
H63B H 0.1609 0.5581 0.0573 0.060 Uiso 1 1 d R . .
C64 C 0.24480(18) 0.5236(2) 0.10909(14) 0.0373(7) Uani 1 1 d . . .
H64A H 0.2845 0.5115 0.0824 0.045 Uiso 1 1 calc R . .
H64B H 0.2726 0.5490 0.1484 0.045 Uiso 1 1 calc R . .
C65 C 0.2209(2) 0.4000(2) 0.12880(16) 0.0534(10) Uani 1 1 d . . .
H65A H 0.2754 0.4310 0.1463 0.064 Uiso 1 1 calc R . .
H65B H 0.2258 0.3592 0.0946 0.064 Uiso 1 1 calc R . .
C66 C 0.17671(19) 0.3589(2) 0.17317(14) 0.0417(8) Uani 1 1 d . . .
H66A H 0.2115 0.3372 0.1940 0.050 Uiso 1 1 calc R . .
H66B H 0.1549 0.3948 0.2016 0.050 Uiso 1 1 calc R . .
C67 C 0.4616(2) -0.2665(3) 0.08839(16) 0.0535(9) Uani 1 1 d . . .
H67 H 0.4841 -0.2613 0.0532 0.064 Uiso 1 1 calc R . .
C68 C 0.46616(19) -0.3309(2) 0.11128(14) 0.0410(8) Uani 1 1 d . . .
H68 H 0.4899 -0.3688 0.0909 0.049 Uiso 1 1 calc R . .
C69 C 0.4351(2) -0.3378(2) 0.16443(15) 0.0498(9) Uani 1 1 d . . .
H69 H 0.4390 -0.3794 0.1810 0.060 Uiso 1 1 calc R . .
C70 C 0.3975(2) -0.2804(2) 0.19292(15) 0.0486(9) Uani 1 1 d . . .
C71 C 0.3679(2) -0.2822(2) 0.25012(15) 0.0416(8) Uani 1 1 d . . .
C72 C 0.3612(2) -0.3486(2) 0.27432(16) 0.0488(9) Uani 1 1 d . . .
H72 H 0.3771 -0.3922 0.2536 0.059 Uiso 1 1 calc R . .
C73 C 0.3308(2) -0.3496(2) 0.32924(16) 0.0514(9) Uani 1 1 d . . .
H73 H 0.3257 -0.3940 0.3448 0.062 Uiso 1 1 calc R . .
C74 C 0.3083(2) -0.2837(2) 0.36035(15) 0.0464(8) Uani 1 1 d . . .
H74 H 0.2879 -0.2839 0.3969 0.056 Uiso 1 1 calc R . .
C75 C 0.3463(2) -0.2169(2) 0.28195(15) 0.0418(8) Uani 1 1 d . . .
C76 C 0.3431(2) -0.1521(2) 0.25660(15) 0.0404(8) Uani 1 1 d . . .
H76 H 0.3256 -0.1097 0.2775 0.049 Uiso 1 1 calc R . .
C77 C 0.3665(2) -0.1541(2) 0.20031(15) 0.0439(8) Uani 1 1 d . . .
H77 H 0.3643 -0.1128 0.1828 0.053 Uiso 1 1 calc R . .
C78 C 0.3936(2) -0.2173(2) 0.16952(15) 0.0433(8) Uani 1 1 d . . .
C79 C 0.1470(2) -0.2268(2) 0.41483(16) 0.0499(9) Uani 1 1 d . . .
H79 H 0.1847 -0.2316 0.4421 0.060 Uiso 1 1 calc R . .
C80 C 0.0680(3) -0.2706(2) 0.41219(16) 0.0552(10) Uani 1 1 d . . .
H80 H 0.0520 -0.3038 0.4378 0.066 Uiso 1 1 calc R . .
C81 C 0.0107(2) -0.2651(2) 0.37033(18) 0.0596(11) Uani 1 1 d . . .
H81 H -0.0437 -0.2942 0.3681 0.072 Uiso 1 1 calc R . .
C82 C 0.0361(2) -0.2161(2) 0.33291(14) 0.0403(7) Uani 1 1 d . . .
C83 C -0.0184(2) -0.2127(2) 0.28538(15) 0.0448(8) Uani 1 1 d . . .
C84 C -0.0987(2) -0.2593(2) 0.27393(16) 0.0527(10) Uani 1 1 d . . .
H84 H -0.1183 -0.2976 0.2951 0.063 Uiso 1 1 calc R . .
C85 C -0.1499(2) -0.2497(2) 0.23144(15) 0.0525(10) Uani 1 1 d . . .
H85 H -0.2039 -0.2811 0.2242 0.063 Uiso 1 1 calc R . .
C86 C -0.1197(2) -0.1916(3) 0.19899(17) 0.0534(9) Uani 1 1 d . . .
H86 H -0.1536 -0.1857 0.1696 0.064 Uiso 1 1 calc R . .
C87 C 0.0107(2) -0.1547(2) 0.25383(17) 0.0465(9) Uani 1 1 d . . .
C88 C 0.0950(2) -0.1055(2) 0.26127(15) 0.0555(11) Uani 1 1 d . . .
H88 H 0.1128 -0.0679 0.2392 0.067 Uiso 1 1 calc R . .
C89 C 0.14737(19) -0.1163(2) 0.30200(13) 0.0383(8) Uani 1 1 d . . .
H89 H 0.2024 -0.0885 0.3064 0.046 Uiso 1 1 calc R . .
C90 C 0.1161(2) -0.1708(2) 0.33725(14) 0.0398(7) Uani 1 1 d . . .
C91 C -0.0682(2) -0.2093(3) 0.06139(17) 0.0550(10) Uani 1 1 d . . .
H91 H -0.1165 -0.1986 0.0723 0.066 Uiso 1 1 calc R . .
C92 C -0.0693(2) -0.2694(2) 0.01124(17) 0.0574(11) Uani 1 1 d . . .
H92 H -0.1182 -0.3013 -0.0103 0.069 Uiso 1 1 calc R . .
C93 C 0.0051(2) -0.28147(19) -0.00646(14) 0.0403(8) Uani 1 1 d . . .
H93 H 0.0059 -0.3174 -0.0422 0.048 Uiso 1 1 calc R . .
C94 C 0.0751(2) -0.2413(2) 0.02805(15) 0.0451(8) Uani 1 1 d . . .
C95 C 0.1509(2) -0.2550(2) 0.01285(15) 0.0394(7) Uani 1 1 d . . .
C96 C 0.1574(2) -0.3235(2) -0.03339(15) 0.0460(8) Uani 1 1 d . . .
H96 H 0.1108 -0.3602 -0.0552 0.055 Uiso 1 1 calc R . .
C97 C 0.2326(2) -0.3334(2) -0.04456(14) 0.0417(8) Uani 1 1 d . . .
H97 H 0.2365 -0.3767 -0.0743 0.050 Uiso 1 1 calc R . .
C98 C 0.30269(19) -0.2799(2) -0.01218(13) 0.0405(8) Uani 1 1 d . . .
H98 H 0.3532 -0.2874 -0.0199 0.049 Uiso 1 1 calc R . .
C99 C 0.2230(2) -0.2038(2) 0.04360(14) 0.0381(7) Uani 1 1 d . . .
C100 C 0.2206(2) -0.1417(2) 0.09087(18) 0.0502(9) Uani 1 1 d . . .
H100 H 0.2689 -0.1073 0.1119 0.060 Uiso 1 1 calc R . .
C101 C 0.1481(2) -0.1300(2) 0.10715(15) 0.0491(9) Uani 1 1 d . . .
H101 H 0.1477 -0.0885 0.1396 0.059 Uiso 1 1 calc R . .
C102 C 0.07472(18) -0.17935(19) 0.07582(13) 0.0334(6) Uani 1 1 d . . .
N1 N 0.3888(2) -0.0434(2) 0.03731(14) 0.0555(8) Uani 1 1 d . . .
N2 N 0.50638(19) -0.0490(2) 0.10484(14) 0.0536(8) Uani 1 1 d . . .
N3 N 0.41106(18) -0.05556(18) 0.40635(13) 0.0452(7) Uani 1 1 d . . .
N4 N 0.27892(18) -0.01798(18) 0.44028(13) 0.0462(7) Uani 1 1 d . . .
N5 N -0.00422(19) 0.02704(19) 0.21939(14) 0.0513(7) Uani 1 1 d . . .
N6 N 0.0473(2) 0.01357(19) 0.11287(14) 0.0505(7) Uani 1 1 d . . .
N7 N 0.4254(2) -0.21142(18) 0.11585(13) 0.0495(8) Uani 1 1 d . . .
N8 N 0.31618(17) -0.21690(16) 0.33674(12) 0.0458(7) Uani 1 1 d . . .
N9 N 0.17340(18) -0.17587(19) 0.37886(13) 0.0496(8) Uani 1 1 d . . .
N10 N -0.04052(18) -0.14397(18) 0.21065(13) 0.0456(7) Uani 1 1 d . . .
N11 N 0.00321(18) -0.1657(2) 0.09480(13) 0.0496(7) Uani 1 1 d . . .
N12 N 0.29699(17) -0.21488(18) 0.03187(12) 0.0437(7) Uani 1 1 d . . .
N13 N 0.29230(19) 0.24746(19) 0.94986(15) 0.0523(8) Uani 1 1 d . . .
N14 N 0.86752(19) 0.1026(2) 0.11896(14) 0.0492(7) Uani 1 1 d . . .
N15 N 0.0783(2) 0.1166(2) 0.58949(15) 0.0623(10) Uani 1 1 d . . .
N16 N 0.5088(2) 0.1189(2) 0.29330(14) 0.0560(8) Uani 1 1 d . . .
N17 N 0.17769(19) 0.5583(2) 0.62932(13) 0.0499(7) Uani 1 1 d . . .
N18 N 0.2170(2) 0.1401(2) 0.28511(16) 0.0545(8) Uani 1 1 d . . .
O1 O 0.51548(17) 0.23614(17) 0.05146(12) 0.0572(7) Uani 1 1 d . . .
O2 O 0.54141(16) 0.39493(16) 0.03635(12) 0.0556(6) Uani 1 1 d . . .
O3 O 0.71015(15) 0.50393(15) 0.05129(11) 0.0503(6) Uani 1 1 d . . .
O4 O 0.82263(16) 0.50902(16) 0.12718(12) 0.0548(6) Uani 1 1 d . . .
O5 O 0.74617(15) 0.39026(15) 0.18824(11) 0.0518(6) Uani 1 1 d . . .
O6 O 0.64147(17) 0.23173(19) 0.12726(12) 0.0656(8) Uani 1 1 d . . .
O7 O 0.57548(15) 0.20445(17) 0.50532(11) 0.0523(6) Uani 1 1 d . . .
O8 O 0.72984(18) 0.31990(17) 0.51802(11) 0.0586(7) Uani 1 1 d . . .
O9 O 0.79071(14) 0.48104(17) 0.59713(11) 0.0519(6) Uani 1 1 d . . .
O10 O 0.66515(18) 0.52117(18) 0.65898(13) 0.0618(7) Uani 1 1 d . . .
O11 O 0.51469(16) 0.40008(16) 0.61420(12) 0.0552(6) Uani 1 1 d . . .
O12 O 0.43564(16) 0.25117(15) 0.54443(11) 0.0546(7) Uani 1 1 d . . .
O13 O 0.06347(15) 0.31363(15) 0.25011(11) 0.0531(7) Uani 1 1 d . . .
O14 O 0.04047(14) 0.46769(14) 0.25622(10) 0.0426(5) Uani 1 1 d . . .
O15 O 0.06435(16) 0.62216(17) 0.22434(13) 0.0620(7) Uani 1 1 d . . .
O16 O 0.19123(15) 0.61736(15) 0.15334(10) 0.0483(6) Uani 1 1 d . . .
O17 O 0.18285(14) 0.45076(16) 0.10981(11) 0.0482(6) Uani 1 1 d . . .
O18 O 0.11704(15) 0.29990(14) 0.13659(10) 0.0462(6) Uani 1 1 d . . .
O19 O 0.26535(15) 0.24646(16) 0.99846(11) 0.0570(7) Uani 1 1 d . . .
O20 O 0.25733(17) 0.26793(17) 0.91238(13) 0.0635(8) Uani 1 1 d . . .
O21 O 0.35588(17) 0.22956(16) 0.94021(12) 0.0586(7) Uani 1 1 d . . .
O22 O 0.84531(15) 0.13178(18) 0.16645(11) 0.0554(7) Uani 1 1 d . . .
O23 O 0.87324(16) 0.03222(18) 0.10814(12) 0.0555(7) Uani 1 1 d . . .
O24 O 0.88436(13) 0.13834(14) 0.07830(10) 0.0414(5) Uani 1 1 d . . .
O25 O 0.1410(2) 0.13667(18) 0.62505(13) 0.0771(10) Uani 1 1 d . . .
O26 O 0.01475(15) 0.05919(16) 0.58789(10) 0.0488(6) Uani 1 1 d . . .
O27 O 0.08510(15) 0.15626(17) 0.55096(11) 0.0519(6) Uani 1 1 d . . .
O28 O 0.45512(16) 0.05707(15) 0.27026(12) 0.0529(6) Uani 1 1 d . . .
O29 O 0.57849(16) 0.11893(16) 0.30635(12) 0.0586(7) Uani 1 1 d . . .
O30 O 0.49238(18) 0.1848(2) 0.30311(13) 0.0726(9) Uani 1 1 d . . .
O31 O 0.17378(13) 0.62944(13) 0.64203(9) 0.0380(5) Uani 1 1 d . . .
O32 O 0.11485(18) 0.50115(19) 0.61450(13) 0.0754(10) Uani 1 1 d . . .
O33 O 0.25029(18) 0.55551(19) 0.63118(12) 0.0626(7) Uani 1 1 d . . .
O34 O 0.21820(16) 0.13605(19) 0.33580(12) 0.0612(7) Uani 1 1 d . . .
O35 O 0.20275(17) 0.08046(19) 0.23811(12) 0.0615(7) Uani 1 1 d . . .
O36 O 0.23146(17) 0.20890(18) 0.26921(14) 0.0685(8) Uani 1 1 d . . .
O37 O 0.6635(5) 0.5374(6) 0.4772(4) 0.061(2) Uani 0.30 1 d P . .
H37F H 0.7047 0.5776 0.4910 0.073 Uiso 0.30 1 d PR . .
H37E H 0.6747 0.5076 0.4464 0.073 Uiso 0.30 1 d PR . .
O38 O 0.4896(5) 0.3478(6) 0.3993(4) 0.061(2) Uani 0.30 1 d P . .
H38F H 0.4903 0.3053 0.3740 0.073 Uiso 0.30 1 d PR . .
H38D H 0.4587 0.3353 0.4256 0.092 Uiso 0.30 1 d PR . .
O39 O 0.6354(4) 0.4727(4) 0.2631(3) 0.0573(18) Uani 0.40 1 d P . .
H39D H 0.6080 0.4562 0.2898 0.069 Uiso 0.40 1 d PR . .
H39F H 0.6398 0.5224 0.2678 0.069 Uiso 0.40 1 d PR . .
O40 O 0.4893(4) 0.3028(4) 0.3000(3) 0.0329(15) Uani 0.30 1 d P . .
H40C H 0.4772 0.2631 0.2697 0.040 Uiso 0.30 1 d PR . .
H40E H 0.4466 0.3154 0.3101 0.040 Uiso 0.30 1 d PR . .
O41 O 0.0190(4) 0.7210(4) 0.5693(3) 0.0337(15) Uani 0.30 1 d P . .
H41E H -0.0132 0.6766 0.5720 0.040 Uiso 0.30 1 d PR . .
H41F H 0.0504 0.7414 0.6012 0.040 Uiso 0.30 1 d PR . .
O42 O 0.3070(3) 0.2224(3) 0.1101(2) 0.0312(11) Uani 0.40 1 d P . .
H42F H 0.2860 0.1904 0.1311 0.037 Uiso 0.40 1 d PR . .
H42C H 0.2773 0.2102 0.0776 0.037 Uiso 0.40 1 d PR . .
O43 O 0.8058(5) 0.1640(5) 0.2563(4) 0.058(2) Uani 0.30 1 d P . .
H43D H 0.7697 0.1272 0.2661 0.070 Uiso 0.30 1 d PR . .
H43C H 0.8527 0.1636 0.2686 0.070 Uiso 0.30 1 d PR . .
O44 O 0.4353(5) 0.4943(5) 0.1881(4) 0.054(2) Uani 0.30 1 d P . .
H44F H 0.4050 0.4550 0.1993 0.065 Uiso 0.30 1 d PR . .
H44D H 0.4791 0.4839 0.1779 0.065 Uiso 0.30 1 d PR . .
O45 O 0.7707(4) 0.9401(4) 0.2354(3) 0.0486(15) Uani 0.40 1 d P . .
H45A H 0.7797 0.9501 0.2018 0.058 Uiso 0.40 1 d PR . .
H45C H 0.8148 0.9402 0.2529 0.058 Uiso 0.40 1 d PR . .
O46 O 0.5457(5) 0.8379(5) 0.2748(4) 0.0484(19) Uani 0.30 1 d P . .
H46A H 0.4944 0.8176 0.2726 0.058 Uiso 0.30 1 d PR . .
H46B H 0.5564 0.8852 0.2699 0.058 Uiso 0.30 1 d PR . .
O47 O 0.8765(5) 0.7454(6) 0.5466(4) 0.061(3) Uani 0.30 1 d P . .
H47F H 0.9108 0.7870 0.5411 0.073 Uiso 0.30 1 d PR . .
H47E H 0.8914 0.7041 0.5316 0.073 Uiso 0.30 1 d PR . .
O48 O 0.3422(4) 0.3135(4) 0.8261(3) 0.062(2) Uani 0.40 1 d P . .
H48A H 0.3665 0.2809 0.8338 0.074 Uiso 0.40 1 d PR . .
H48B H 0.3747 0.3609 0.8353 0.074 Uiso 0.40 1 d PR . .
O49 O 0.2578(4) 0.2429(4) 0.6290(3) 0.0558(17) Uani 0.40 1 d P . .
H49D H 0.2389 0.2830 0.6364 0.067 Uiso 0.40 1 d PR . .
H49A H 0.2666 0.2301 0.6609 0.067 Uiso 0.40 1 d PR . .
O50 O 0.0049(4) 0.4325(4) 0.9595(3) 0.0596(18) Uani 0.40 1 d P . .
H50B H 0.0112 0.4570 0.9959 0.072 Uiso 0.40 1 d PR . .
H50C H 0.0491 0.4468 0.9440 0.072 Uiso 0.40 1 d PR . .
O51 O 0.3539(4) 0.0166(4) 0.1756(3) 0.0616(18) Uani 0.40 1 d P . .
H51D H 0.3702 0.0412 0.2115 0.074 Uiso 0.40 1 d PR . .
H51B H 0.3416 0.0485 0.1574 0.074 Uiso 0.40 1 d PR . .
O52 O 0.2367(4) 0.9498(4) 0.5799(3) 0.067(2) Uani 0.40 1 d P . .
H52A H 0.2017 0.9657 0.6006 0.081 Uiso 0.40 1 d PR . .
H52B H 0.2685 0.9894 0.5698 0.081 Uiso 0.40 1 d PR . .
O53 O 0.0489(4) 0.4017(4) 0.5063(2) 0.0493(15) Uani 0.40 1 d P . .
H53D H 0.0694 0.4327 0.5399 0.059 Uiso 0.40 1 d PR . .
H53C H 0.0822 0.3766 0.4918 0.059 Uiso 0.40 1 d PR . .
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
N2 Pd1 N1 80.17(14) . . ?
N2 Pd1 N12 175.66(12) . . ?
N1 Pd1 N12 96.46(13) . . ?
N2 Pd1 N7 93.12(13) . . ?
N1 Pd1 N7 172.31(13) . . ?
N12 Pd1 N7 90.42(12) . . ?
N4 Pd2 N3 82.24(13) . . ?
N4 Pd2 N9 93.29(13) . . ?
N3 Pd2 N9 174.87(12) . . ?
N4 Pd2 N8 175.83(11) . . ?
N3 Pd2 N8 93.65(12) . . ?
N9 Pd2 N8 90.85(12) . . ?
N11 Pd3 N5 179.06(13) . . ?
N11 Pd3 N6 97.37(13) . . ?
N5 Pd3 N6 82.04(13) . . ?
N11 Pd3 N10 88.47(12) . . ?
N5 Pd3 N10 92.16(12) . . ?
N6 Pd3 N10 173.04(12) . . ?
C2 C1 N1 121.4(3) . . ?
C2 C1 H1 119.5 . . ?
N1 C1 H1 119.1 . . ?
C1 C2 C3 119.4(3) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 119.6(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C12 117.9(3) . . ?
C5 C4 C3 121.8(3) . . ?
C12 C4 C3 120.3(3) . . ?
C4 C5 O1 117.9(3) . . ?
C4 C5 C6 120.8(4) . . ?
O1 C5 C6 121.3(4) . . ?
C7 C6 O6 125.1(4) . . ?
C7 C6 C5 116.9(4) . . ?
O6 C6 C5 117.9(3) . . ?
C6 C7 C11 122.5(4) . . ?
C6 C7 C8 120.5(4) . . ?
C11 C7 C8 116.9(3) . . ?
C9 C8 C7 120.6(3) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 120.3(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C9 C10 N2 120.0(3) . . ?
C9 C10 H10 120.0 . . ?
N2 C10 H10 120.0 . . ?
C12 C11 N2 116.9(3) . . ?
C12 C11 C7 119.1(4) . . ?
N2 C11 C7 123.2(3) . . ?
C11 C12 C4 122.5(4) . . ?
C11 C12 N1 116.9(3) . . ?
C4 C12 N1 120.4(3) . . ?
O1 C13 C14 101.7(2) . . ?
O1 C13 H13A 111.4 . . ?
C14 C13 H13A 111.4 . . ?
O1 C13 H13B 111.4 . . ?
C14 C13 H13B 111.4 . . ?
H13A C13 H13B 109.3 . . ?
C13 C14 O2 102.5(3) . . ?
C13 C14 H14A 109.2 . . ?
O2 C14 H14A 106.4 . . ?
C13 C14 H14B 116.7 . . ?
O2 C14 H14B 113.1 . . ?
H14A C14 H14B 108.4 . . ?
O2 C15 C16 116.3(3) . . ?
O2 C15 H15A 107.4 . . ?
C16 C15 H15A 109.2 . . ?
O2 C15 H15B 106.9 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.5 . . ?
O3 C16 C15 107.8(3) . . ?
O3 C16 H16A 110.2 . . ?
C15 C16 H16A 110.2 . . ?
O3 C16 H16B 110.2 . . ?
C15 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
O3 C17 C18 94.0(3) . . ?
O3 C17 H17A 112.9 . . ?
C18 C17 H17A 112.9 . . ?
O3 C17 H17B 112.9 . . ?
C18 C17 H17B 112.9 . . ?
H17A C17 H17B 110.3 . . ?
O4 C18 C17 112.8(3) . . ?
O4 C18 H18A 109.0 . . ?
C17 C18 H18A 109.0 . . ?
O4 C18 H18B 109.0 . . ?
C17 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
O4 C19 C20 116.6(3) . . ?
O4 C19 H19A 108.1 . . ?
C20 C19 H19A 108.1 . . ?
O4 C19 H19B 108.1 . . ?
C20 C19 H19B 108.1 . . ?
H19A C19 H19B 107.3 . . ?
O5 C20 C19 106.6(3) . . ?
O5 C20 H20A 110.4 . . ?
C19 C20 H20A 110.4 . . ?
O5 C20 H20B 110.4 . . ?
C19 C20 H20B 110.4 . . ?
H20A C20 H20B 108.6 . . ?
O5 C21 C22 111.2(3) . . ?
O5 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
O5 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
O6 C22 C21 102.5(3) . . ?
O6 C22 H22A 111.3 . . ?
C21 C22 H22A 111.3 . . ?
O6 C22 H22B 111.3 . . ?
C21 C22 H22B 111.3 . . ?
H22A C22 H22B 109.2 . . ?
N3 C23 C24 120.9(3) . . ?
N3 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C25 C24 C23 119.1(4) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C26 120.7(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C34 119.0(3) . . ?
C25 C26 C27 124.8(3) . . ?
C34 C26 C27 116.2(3) . . ?
O7 C27 C28 126.2(3) . . ?
O7 C27 C26 113.4(3) . . ?
C28 C27 C26 120.4(3) . . ?
C27 C28 C29 121.4(3) . . ?
C27 C28 O12 120.7(3) . . ?
C29 C28 O12 117.2(3) . . ?
C28 C29 C30 122.9(3) . . ?
C28 C29 C33 119.0(3) . . ?
C30 C29 C33 117.9(3) . . ?
C31 C30 C29 121.2(3) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C30 C31 C32 121.1(3) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
N4 C32 C31 117.4(3) . . ?
N4 C32 H32 121.3 . . ?
C31 C32 H32 121.3 . . ?
C34 C33 N4 120.4(3) . . ?
C34 C33 C29 119.3(3) . . ?
N4 C33 C29 120.2(3) . . ?
C33 C34 N3 116.7(3) . . ?
C33 C34 C26 123.2(3) . . ?
N3 C34 C26 120.1(3) . . ?
O7 C35 C36 104.4(3) . . ?
O7 C35 H35A 110.9 . . ?
C36 C35 H35A 110.9 . . ?
O7 C35 H35B 110.9 . . ?
C36 C35 H35B 110.9 . . ?
H35A C35 H35B 108.9 . . ?
O8 C36 C35 108.2(3) . . ?
O8 C36 H36A 110.1 . . ?
C35 C36 H36A 110.1 . . ?
O8 C36 H36B 110.1 . . ?
C35 C36 H36B 110.1 . . ?
H36A C36 H36B 108.4 . . ?
C38 C37 O8 110.5(3) . . ?
C38 C37 H37A 109.6 . . ?
O8 C37 H37A 109.6 . . ?
C38 C37 H37B 109.6 . . ?
O8 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
O9 C38 C37 110.8(3) . . ?
O9 C38 H38A 109.5 . . ?
C37 C38 H38A 109.5 . . ?
O9 C38 H38B 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
C40 C39 O9 104.7(3) . . ?
C40 C39 H39A 110.8 . . ?
O9 C39 H39A 110.8 . . ?
C40 C39 H39B 110.8 . . ?
O9 C39 H39B 110.8 . . ?
H39A C39 H39B 108.9 . . ?
C39 C40 O10 96.1(2) . . ?
C39 C40 H40A 112.5 . . ?
O10 C40 H40A 112.5 . . ?
C39 C40 H40B 112.5 . . ?
O10 C40 H40B 112.5 . . ?
H40A C40 H40B 110.0 . . ?
O10 C41 C42 122.5(4) . . ?
O10 C41 H41A 106.7 . . ?
C42 C41 H41A 106.7 . . ?
O10 C41 H41B 106.7 . . ?
C42 C41 H41B 106.7 . . ?
H41A C41 H41B 106.6 . . ?
O11 C42 C41 107.5(3) . . ?
O11 C42 H42A 110.2 . . ?
C41 C42 H42A 110.2 . . ?
O11 C42 H42B 110.2 . . ?
C41 C42 H42B 110.2 . . ?
H42A C42 H42B 108.5 . . ?
O11 C43 C44 115.2(3) . . ?
O11 C43 H43A 112.6 . . ?
C44 C43 H43A 110.6 . . ?
O11 C43 H43B 105.5 . . ?
C44 C43 H43B 104.0 . . ?
H43A C43 H43B 108.0 . . ?
O12 C44 C43 104.9(3) . . ?
O12 C44 H44A 110.8 . . ?
C43 C44 H44A 110.8 . . ?
O12 C44 H44B 110.8 . . ?
C43 C44 H44B 110.8 . . ?
H44A C44 H44B 108.9 . . ?
N5 C45 C46 120.3(3) . . ?
N5 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C47 C46 C45 119.1(3) . . ?
C47 C46 H46 120.5 . . ?
C45 C46 H46 120.5 . . ?
C46 C47 C48 120.4(3) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C56 C48 C47 119.2(3) . . ?
C56 C48 C49 116.9(3) . . ?
C47 C48 C49 123.9(3) . . ?
C50 C49 O13 124.6(3) . . ?
C50 C49 C48 119.1(3) . . ?
O13 C49 C48 116.1(3) . . ?
C51 C50 C49 122.4(3) . . ?
C51 C50 O18 119.9(3) . . ?
C49 C50 O18 117.6(3) . . ?
C50 C51 C52 122.9(3) . . ?
C50 C51 C55 118.1(3) . . ?
C52 C51 C55 118.9(3) . . ?
C51 C52 C53 121.3(3) . . ?
C51 C52 H52 119.3 . . ?
C53 C52 H52 119.3 . . ?
C52 C53 C54 119.4(3) . . ?
C52 C53 H53 120.3 . . ?
C54 C53 H53 120.3 . . ?
C53 C54 N6 119.5(3) . . ?
C53 C54 H54 120.3 . . ?
N6 C54 H54 120.3 . . ?
N6 C55 C56 117.7(3) . . ?
N6 C55 C51 121.5(3) . . ?
C56 C55 C51 120.4(3) . . ?
C48 C56 C55 122.4(4) . . ?
C48 C56 N5 120.4(3) . . ?
C55 C56 N5 116.7(3) . . ?
O13 C57 C58 105.7(3) . . ?
O13 C57 H57A 110.6 . . ?
C58 C57 H57A 110.6 . . ?
O13 C57 H57B 110.6 . . ?
C58 C57 H57B 110.6 . . ?
H57A C57 H57B 108.7 . . ?
O14 C58 C57 109.1(3) . . ?
O14 C58 H58A 109.9 . . ?
C57 C58 H58A 109.9 . . ?
O14 C58 H58B 109.9 . . ?
C57 C58 H58B 109.9 . . ?
H58A C58 H58B 108.3 . . ?
O14 C59 C60 110.5(3) . . ?
O14 C59 H59A 109.6 . . ?
C60 C59 H59A 109.6 . . ?
O14 C59 H59B 109.6 . . ?
C60 C59 H59B 109.6 . . ?
H59A C59 H59B 108.1 . . ?
O15 C60 C59 107.3(3) . . ?
O15 C60 H60A 110.3 . . ?
C59 C60 H60A 110.3 . . ?
O15 C60 H60B 110.3 . . ?
C59 C60 H60B 110.3 . . ?
H60A C60 H60B 108.5 . . ?
O15 C61 C62 113.8(3) . . ?
O15 C61 H61A 108.8 . . ?
C62 C61 H61A 108.8 . . ?
O15 C61 H61B 108.8 . . ?
C62 C61 H61B 108.8 . . ?
H61A C61 H61B 107.7 . . ?
O16 C62 C61 99.1(3) . . ?
O16 C62 H62A 109.9 . . ?
C61 C62 H62A 108.6 . . ?
O16 C62 H62B 116.3 . . ?
C61 C62 H62B 114.5 . . ?
H62A C62 H62B 108.0 . . ?
C64 C63 O16 91.9(3) . . ?
C64 C63 H63A 103.4 . . ?
O16 C63 H63A 107.3 . . ?
C64 C63 H63B 120.7 . . ?
O16 C63 H63B 121.7 . . ?
H63A C63 H63B 109.4 . . ?
O17 C64 C63 108.3(2) . . ?
O17 C64 H64A 110.0 . . ?
C63 C64 H64A 110.0 . . ?
O17 C64 H64B 110.0 . . ?
C63 C64 H64B 110.0 . . ?
H64A C64 H64B 108.4 . . ?
O17 C65 C66 114.0(3) . . ?
O17 C65 H65A 108.8 . . ?
C66 C65 H65A 108.8 . . ?
O17 C65 H65B 108.8 . . ?
C66 C65 H65B 108.8 . . ?
H65A C65 H65B 107.6 . . ?
O18 C66 C65 100.1(2) . . ?
O18 C66 H66A 111.7 . . ?
C65 C66 H66A 111.7 . . ?
O18 C66 H66B 111.7 . . ?
C65 C66 H66B 111.7 . . ?
H66A C66 H66B 109.5 . . ?
N7 C67 C68 122.0(3) . . ?
N7 C67 H67 119.0 . . ?
C68 C67 H67 119.0 . . ?
C69 C68 C67 119.5(3) . . ?
C69 C68 H68 120.3 . . ?
C67 C68 H68 120.3 . . ?
C68 C69 C70 118.4(3) . . ?
C68 C69 H69 120.8 . . ?
C70 C69 H69 120.8 . . ?
C78 C70 C69 121.2(3) . . ?
C78 C70 C71 117.8(4) . . ?
C69 C70 C71 120.8(3) . . ?
C75 C71 C72 119.2(3) . . ?
C75 C71 C70 119.2(3) . . ?
C72 C71 C70 121.6(3) . . ?
C73 C72 C71 120.5(3) . . ?
C73 C72 H72 119.7 . . ?
C71 C72 H72 119.7 . . ?
C74 C73 C72 119.5(3) . . ?
C74 C73 H73 120.3 . . ?
C72 C73 H73 120.3 . . ?
C73 C74 N8 120.1(3) . . ?
C73 C74 H74 120.0 . . ?
N8 C74 H74 120.0 . . ?
C71 C75 N8 120.9(3) . . ?
C71 C75 C76 121.3(3) . . ?
N8 C75 C76 117.2(3) . . ?
C77 C76 C75 118.3(3) . . ?
C77 C76 H76 120.8 . . ?
C75 C76 H76 120.8 . . ?
C76 C77 C78 120.5(3) . . ?
C76 C77 H77 119.7 . . ?
C78 C77 H77 119.7 . . ?
C70 C78 C77 122.4(3) . . ?
C70 C78 N7 119.4(3) . . ?
C77 C78 N7 117.9(3) . . ?
C80 C79 N9 122.6(3) . . ?
C80 C79 H79 118.7 . . ?
N9 C79 H79 118.7 . . ?
C79 C80 C81 119.2(3) . . ?
C79 C80 H80 120.4 . . ?
C81 C80 H80 120.4 . . ?
C82 C81 C80 119.1(3) . . ?
C82 C81 H81 120.4 . . ?
C80 C81 H81 120.4 . . ?
C81 C82 C90 120.7(3) . . ?
C81 C82 C83 122.0(3) . . ?
C90 C82 C83 117.2(3) . . ?
C84 C83 C87 119.4(3) . . ?
C84 C83 C82 122.7(3) . . ?
C87 C83 C82 117.6(3) . . ?
C85 C84 C83 120.8(3) . . ?
C85 C84 H84 119.6 . . ?
C83 C84 H84 119.6 . . ?
C84 C85 C86 119.4(3) . . ?
C84 C85 H85 120.3 . . ?
C86 C85 H85 120.3 . . ?
N10 C86 C85 120.3(3) . . ?
N10 C86 H86 119.8 . . ?
C85 C86 H86 119.8 . . ?
C83 C87 N10 120.5(3) . . ?
C83 C87 C88 123.0(3) . . ?
N10 C87 C88 116.4(3) . . ?
C89 C88 C87 117.8(3) . . ?
C89 C88 H88 121.1 . . ?
C87 C88 H88 121.1 . . ?
C88 C89 C90 118.9(3) . . ?
C88 C89 H89 120.5 . . ?
C90 C89 H89 120.5 . . ?
C82 C90 N9 120.5(3) . . ?
C82 C90 C89 124.7(3) . . ?
N9 C90 C89 114.8(3) . . ?
N11 C91 C92 120.4(4) . . ?
N11 C91 H91 119.8 . . ?
C92 C91 H91 119.8 . . ?
C91 C92 C93 118.9(3) . . ?
C91 C92 H92 120.6 . . ?
C93 C92 H92 120.6 . . ?
C94 C93 C92 120.5(3) . . ?
C94 C93 H93 119.8 . . ?
C92 C93 H93 119.8 . . ?
C93 C94 C102 118.7(3) . . ?
C93 C94 C95 121.9(3) . . ?
C102 C94 C95 119.1(3) . . ?
C99 C95 C94 120.2(3) . . ?
C99 C95 C96 116.4(3) . . ?
C94 C95 C96 123.4(3) . . ?
C97 C96 C95 119.9(3) . . ?
C97 C96 H96 120.1 . . ?
C95 C96 H96 120.1 . . ?
C96 C97 C98 120.9(3) . . ?
C96 C97 H97 119.5 . . ?
C98 C97 H97 119.5 . . ?
C97 C98 N12 119.5(3) . . ?
C97 C98 H98 120.2 . . ?
N12 C98 H98 120.2 . . ?
N12 C99 C100 117.9(3) . . ?
N12 C99 C95 122.7(3) . . ?
C100 C99 C95 119.3(3) . . ?
C101 C100 C99 120.9(3) . . ?
C101 C100 H100 119.6 . . ?
C99 C100 H100 119.6 . . ?
C100 C101 C102 121.0(3) . . ?
C100 C101 H101 119.5 . . ?
C102 C101 H101 119.5 . . ?
C94 C102 N11 121.9(3) . . ?
C94 C102 C101 119.5(3) . . ?
N11 C102 C101 118.5(3) . . ?
C1 N1 C12 118.8(2) . . ?
C1 N1 Pd1 129.6(2) . . ?
C12 N1 Pd1 111.36(19) . . ?
C11 N2 C10 119.0(2) . . ?
C11 N2 Pd1 113.52(19) . . ?
C10 N2 Pd1 127.4(2) . . ?
C23 N3 C34 120.2(2) . . ?
C23 N3 Pd2 129.19(19) . . ?
C34 N3 Pd2 110.62(17) . . ?
C33 N4 C32 122.1(2) . . ?
C33 N4 Pd2 109.93(17) . . ?
C32 N4 Pd2 127.99(19) . . ?
C45 N5 C56 120.6(2) . . ?
C45 N5 Pd3 128.0(2) . . ?
C56 N5 Pd3 111.24(18) . . ?
C55 N6 C54 119.3(2) . . ?
C55 N6 Pd3 111.97(18) . . ?
C54 N6 Pd3 128.8(2) . . ?
C67 N7 C78 119.5(2) . . ?
C67 N7 Pd1 118.97(18) . . ?
C78 N7 Pd1 120.8(2) . . ?
C75 N8 C74 119.8(2) . . ?
C75 N8 Pd2 122.59(19) . . ?
C74 N8 Pd2 117.33(16) . . ?
C79 N9 C90 117.8(2) . . ?
C79 N9 Pd2 116.12(19) . . ?
C90 N9 Pd2 126.0(2) . . ?
C86 N10 C87 119.5(3) . . ?
C86 N10 Pd3 117.4(2) . . ?
C87 N10 Pd3 122.7(2) . . ?
C91 N11 C102 118.7(3) . . ?
C91 N11 Pd3 116.6(3) . . ?
C102 N11 Pd3 123.2(2) . . ?
C99 N12 C98 120.5(3) . . ?
C99 N12 Pd1 121.7(2) . . ?
C98 N12 Pd1 117.5(2) . . ?
O20 N13 O21 120.4(4) . . ?
O20 N13 O19 120.4(3) . . ?
O21 N13 O19 119.2(3) . . ?
O22 N14 O23 120.1(3) . . ?
O22 N14 O24 124.2(3) . . ?
O23 N14 O24 115.7(3) . . ?
O27 N15 O25 113.3(3) . . ?
O27 N15 O26 120.5(3) . . ?
O25 N15 O26 126.1(3) . . ?
O28 N16 O29 122.2(4) . . ?
O28 N16 O30 118.9(4) . . ?
O29 N16 O30 118.8(3) . . ?
O32 N17 O31 120.4(3) . . ?
O32 N17 O33 127.6(4) . . ?
O31 N17 O33 111.9(3) . . ?
O34 N18 O35 127.0(3) . . ?
O34 N18 O36 123.3(4) . . ?
O35 N18 O36 109.7(3) . . ?
C5 O1 C13 116.7(2) . . ?
C15 O2 C14 109.0(2) . . ?
C17 O3 C16 121.4(3) . . ?
C18 O4 C19 113.7(3) . . ?
C20 O5 C21 114.5(2) . . ?
C22 O6 C6 114.7(3) . . ?
C27 O7 C35 116.4(2) . . ?
C36 O8 C37 116.8(2) . . ?
C38 O9 C39 105.7(2) . . ?
C41 O10 C40 131.7(3) . . ?
C43 O11 C42 112.1(2) . . ?
C44 O12 C28 111.9(2) . . ?
C49 O13 C57 115.1(2) . . ?
C58 O14 C59 110.4(2) . . ?
C60 O15 C61 110.2(2) . . ?
C62 O16 C63 94.1(2) . . ?
C65 O17 C64 107.69(19) . . ?
C66 O18 C50 114.7(2) . . ?
H37F O37 H37E 109.5 . . ?
H38F O38 H38D 109.5 . . ?
H39D O39 H39F 108.2 . . ?
H40C O40 H40E 109.5 . . ?
H41E O41 H41F 108.2 . . ?
H42F O42 H42C 109.5 . . ?
H43D O43 H43C 109.5 . . ?
H44F O44 H44D 109.5 . . ?
H45A O45 H45C 109.5 . . ?
H46A O46 H46B 109.5 . . ?
H47F O47 H47E 109.5 . . ?
H48A O48 H48B 109.5 . . ?
H49D O49 H49A 109.5 . . ?
H50B O50 H50C 109.5 . . ?
H51D O51 H51B 109.5 . . ?
H52A O52 H52B 109.5 . . ?
H53D O53 H53C 109.5 . . ?
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 N2 1.985(3) . ?
Pd1 N1 2.000(3) . ?
Pd1 N12 2.029(3) . ?
Pd1 N7 2.042(3) . ?
Pd2 N4 1.993(3) . ?
Pd2 N3 2.007(3) . ?
Pd2 N9 2.008(3) . ?
Pd2 N8 2.037(3) . ?
Pd3 N11 1.984(3) . ?
Pd3 N5 2.008(3) . ?
Pd3 N6 2.014(3) . ?
Pd3 N10 2.018(3) . ?
C1 C2 1.389(5) . ?
C1 N1 1.393(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.404(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.409(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(5) . ?
C4 C12 1.378(5) . ?
C5 O1 1.393(4) . ?
C5 C6 1.428(6) . ?
C6 C7 1.328(6) . ?
C6 O6 1.352(4) . ?
C7 C11 1.398(5) . ?
C7 C8 1.433(6) . ?
C8 C9 1.376(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.398(5) . ?
C9 H9 0.9300 . ?
C10 N2 1.406(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.305(4) . ?
C11 N2 1.364(4) . ?
C12 N1 1.414(4) . ?
C13 O1 1.425(4) . ?
C13 C14 1.520(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 O2 1.542(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9699 . ?
C15 O2 1.355(4) . ?
C15 C16 1.517(5) . ?
C15 H15A 0.9697 . ?
C15 H15B 0.9700 . ?
C16 O3 1.408(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 O3 1.217(4) . ?
C17 C18 1.473(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 O4 1.333(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 O4 1.359(4) . ?
C19 C20 1.508(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 O5 1.436(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 O5 1.463(4) . ?
C21 C22 1.516(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 O6 1.348(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 N3 1.376(4) . ?
C23 C24 1.407(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.387(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.401(5) . ?
C25 H25 0.9300 . ?
C26 C34 1.415(5) . ?
C26 C27 1.442(4) . ?
C27 O7 1.312(3) . ?
C27 C28 1.342(5) . ?
C28 C29 1.379(5) . ?
C28 O12 1.441(4) . ?
C29 C30 1.385(5) . ?
C29 C33 1.434(5) . ?
C30 C31 1.384(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.411(5) . ?
C31 H31 0.9300 . ?
C32 N4 1.399(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.318(5) . ?
C33 N4 1.365(4) . ?
C34 N3 1.384(4) . ?
C35 O7 1.484(4) . ?
C35 C36 1.523(6) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 O8 1.391(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.488(5) . ?
C37 O8 1.501(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 O9 1.381(4) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.474(5) . ?
C39 O9 1.674(3) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 O10 1.610(3) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 O10 1.171(3) . ?
C41 C42 1.470(6) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 O11 1.307(4) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 O11 1.298(4) . ?
C43 C44 1.515(5) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9702 . ?
C44 O12 1.401(4) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 N5 1.359(4) . ?
C45 C46 1.405(5) . ?
C45 H45 0.9300 . ?
C46 C47 1.387(5) . ?
C46 H46 0.9300 . ?
C47 C48 1.415(5) . ?
C47 H47 0.9300 . ?
C48 C56 1.363(5) . ?
C48 C49 1.454(5) . ?
C49 C50 1.370(5) . ?
C49 O13 1.373(3) . ?
C50 C51 1.367(5) . ?
C50 O18 1.407(4) . ?
C51 C52 1.375(5) . ?
C51 C55 1.401(5) . ?
C52 C53 1.384(5) . ?
C52 H52 0.9300 . ?
C53 C54 1.403(6) . ?
C53 H53 0.9300 . ?
C54 N6 1.414(4) . ?
C54 H54 0.9300 . ?
C55 N6 1.366(4) . ?
C55 C56 1.369(5) . ?
C56 N5 1.405(4) . ?
C57 O13 1.450(4) . ?
C57 C58 1.456(5) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 O14 1.352(4) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 O14 1.475(4) . ?
C59 C60 1.478(5) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 O15 1.438(3) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 O15 1.450(4) . ?
C61 C62 1.600(5) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 O16 1.356(4) . ?
C62 H62A 0.9698 . ?
C62 H62B 0.9699 . ?
C63 C64 1.496(5) . ?
C63 O16 1.556(4) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9699 . ?
C64 O17 1.441(3) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 O17 1.393(5) . ?
C65 C66 1.507(5) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 O18 1.353(3) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 N7 1.353(4) . ?
C67 C68 1.393(5) . ?
C67 H67 0.9300 . ?
C68 C69 1.381(5) . ?
C68 H68 0.9300 . ?
C69 C70 1.407(6) . ?
C69 H69 0.9300 . ?
C70 C78 1.378(5) . ?
C70 C71 1.445(5) . ?
C71 C75 1.379(5) . ?
C71 C72 1.405(5) . ?
C72 C73 1.398(5) . ?
C72 H72 0.9300 . ?
C73 C74 1.390(5) . ?
C73 H73 0.9300 . ?
C74 N8 1.401(4) . ?
C74 H74 0.9300 . ?
C75 N8 1.391(3) . ?
C75 C76 1.429(5) . ?
C76 C77 1.379(5) . ?
C76 H76 0.9300 . ?
C77 C78 1.392(5) . ?
C77 H77 0.9300 . ?
C78 N7 1.394(3) . ?
C79 C80 1.359(5) . ?
C79 N9 1.372(4) . ?
C79 H79 0.9300 . ?
C80 C81 1.406(5) . ?
C80 H80 0.9300 . ?
C81 C82 1.371(5) . ?
C81 H81 0.9300 . ?
C82 C90 1.377(5) . ?
C82 C83 1.454(5) . ?
C83 C84 1.383(5) . ?
C83 C87 1.397(5) . ?
C84 C85 1.379(6) . ?
C84 H84 0.9300 . ?
C85 C86 1.417(5) . ?
C85 H85 0.9300 . ?
C86 N10 1.372(5) . ?
C86 H86 0.9300 . ?
C87 N10 1.400(5) . ?
C87 C88 1.455(5) . ?
C88 C89 1.373(5) . ?
C88 H88 0.9300 . ?
C89 C90 1.420(5) . ?
C89 H89 0.9300 . ?
C90 N9 1.399(4) . ?
C91 N11 1.364(5) . ?
C91 C92 1.389(5) . ?
C91 H91 0.9300 . ?
C92 C93 1.411(5) . ?
C92 H92 0.9300 . ?
C93 C94 1.348(5) . ?
C93 H93 0.9300 . ?
C94 C102 1.378(5) . ?
C94 C95 1.429(5) . ?
C95 C99 1.382(5) . ?
C95 C96 1.463(5) . ?
C96 C97 1.376(5) . ?
C96 H96 0.9300 . ?
C97 C98 1.385(4) . ?
C97 H97 0.9300 . ?
C98 N12 1.388(4) . ?
C98 H98 0.9300 . ?
C99 N12 1.365(4) . ?
C99 C100 1.382(5) . ?
C100 C101 1.368(5) . ?
C100 H100 0.9300 . ?
C101 C102 1.393(5) . ?
C101 H101 0.9300 . ?
C102 N11 1.382(4) . ?
N13 O20 1.224(4) . ?
N13 O21 1.232(4) . ?
N13 O19 1.238(4) . ?
N14 O22 1.229(4) . ?
N14 O23 1.254(4) . ?
N14 O24 1.259(4) . ?
N15 O27 1.256(4) . ?
N15 O25 1.257(4) . ?
N15 O26 1.268(4) . ?
N16 O28 1.224(4) . ?
N16 O29 1.228(4) . ?
N16 O30 1.255(5) . ?
N17 O32 1.240(4) . ?
N17 O31 1.256(4) . ?
N17 O33 1.262(4) . ?
N18 O34 1.201(4) . ?
N18 O35 1.303(4) . ?
N18 O36 1.325(4) . ?
O37 H37F 0.8500 . ?
O37 H37E 0.8500 . ?
O38 H38F 0.8499 . ?
O38 H38D 0.8500 . ?
O39 H39D 0.8500 . ?
O39 H39F 0.8500 . ?
O40 H40C 0.8500 . ?
O40 H40E 0.8499 . ?
O41 H41E 0.8501 . ?
O41 H41F 0.8500 . ?
O42 H42F 0.8498 . ?
O42 H42C 0.8502 . ?
O43 H43D 0.8500 . ?
O43 H43C 0.8501 . ?
O44 H44F 0.8501 . ?
O44 H44D 0.8499 . ?
O45 H45A 0.8500 . ?
O45 H45C 0.8501 . ?
O46 H46A 0.8500 . ?
O46 H46B 0.8501 . ?
O47 H47F 0.8500 . ?
O47 H47E 0.8499 . ?
O48 H48A 0.8500 . ?
O48 H48B 0.8501 . ?
O49 H49D 0.8500 . ?
O49 H49A 0.8501 . ?
O50 H50B 0.8503 . ?
O50 H50C 0.8499 . ?
O51 H51D 0.8500 . ?
O51 H51B 0.8501 . ?
O52 H52A 0.8499 . ?
O52 H52B 0.8502 . ?
O53 H53D 0.8500 . ?
O53 H53C 0.8500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O37 H37E O33 0.85 2.49 3.308(9) 162.7 2_666
O53 H53C O47 0.85 2.46 3.239(12) 153.7 2_666
O47 H47F O27 0.85 2.57 3.160(10) 127.3 2_666
O47 H47E O53 0.85 2.39 3.239(12) 172.5 2_666
O41 H41E O53 0.85 1.99 2.442(8) 112.5 2_566
O42 H42C O19 0.85 2.12 2.839(6) 142.8 1_554
O50 H50B O50 0.85 2.10 2.747(14) 132.4 2_567
O38 H38F O40 0.85 1.72 2.269(11) 120.6 .
O38 H38F O30 0.85 2.40 3.251(11) 179.5 .
O51 H51D O28 0.85 1.89 2.605(8) 140.8 .
O53 H53D O32 0.85 1.88 2.734(6) 179.8 .
