#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/15/4121532.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_4121532
loop_
_publ_author_name
'Sawada, Tomohisa'
'Hisada, Hayato'
'Fujita, Makoto'
_publ_contact_author             'Makoto Fujita'
_publ_section_title
;
 Mutual induced fit in a synthetic host-guest system.
;
_journal_issue                   12
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4449
_journal_page_last               4451
_journal_paper_doi               10.1021/ja500376x
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C112 H139.75 N45.5 O72 Pd6'
_chemical_formula_weight         3913.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.047(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.240(4)
_cell_length_b                   29.125(5)
_cell_length_c                   24.225(4)
_cell_measurement_reflns_used    9726
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      21.23
_cell_measurement_theta_min      2.186
_cell_volume                     17100(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker XP'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'focusing mirror'
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1161
_diffrn_reflns_av_sigmaI/netI    0.1240
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            195338
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.37
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_T_max  0.9787
_exptl_absorpt_correction_T_min  0.9381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             7929
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.095
_refine_diff_density_min         -2.205
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.274
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1823
_refine_ls_number_reflns         40764
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      1.274
_refine_ls_R_factor_all          0.2030
_refine_ls_R_factor_gt           0.1058
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2857
_refine_ls_wR_factor_ref         0.3327
_reflns_number_gt                20282
_reflns_number_total             40764
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja500376x_si_003.cif
_cod_data_source_block           sawa211
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C112 H139.75 N45.50 O72 Pd6'
_cod_database_code               4121532
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.15490(3) 1.05115(2) -0.00333(3) 0.03250(18) Uani 1 1 d . . .
Pd2 Pd -0.00472(3) 0.91540(3) 0.39982(3) 0.0396(2) Uani 1 1 d . . .
Pd3 Pd 0.36072(3) 0.71156(3) 0.56168(4) 0.0445(2) Uani 1 1 d . . .
Pd4 Pd 0.61289(3) 1.02548(3) 0.27974(3) 0.0443(2) Uani 1 1 d . . .
Pd5 Pd 0.35069(4) 1.07304(3) 0.41488(3) 0.0476(2) Uani 1 1 d . . .
Pd6 Pd -0.08817(3) 0.72008(3) 0.26338(4) 0.0580(3) Uani 1 1 d . . .
C1A C -0.0079(5) 0.6438(4) 0.2648(5) 0.059(3) Uani 1 1 d . . .
H1AA H -0.0363 0.6286 0.2444 0.071 Uiso 1 1 calc R . .
C2A C 0.0404(5) 0.6204(4) 0.2768(5) 0.063(3) Uani 1 1 d . . .
H2AA H 0.0456 0.5897 0.2646 0.076 Uiso 1 1 calc R . .
C3A C 0.0813(4) 0.6431(4) 0.3074(4) 0.051(3) Uani 1 1 d . . .
H3AA H 0.1146 0.6277 0.3169 0.061 Uiso 1 1 calc R . .
C4A C 0.0734(4) 0.6872(3) 0.3234(4) 0.046(3) Uani 1 1 d . . .
C5A C 0.0237(4) 0.7094(3) 0.3094(4) 0.040(2) Uani 1 1 d . . .
H5AA H 0.0182 0.7404 0.3202 0.048 Uiso 1 1 calc R . .
C6A C 0.3302(4) 0.6438(3) 0.4767(5) 0.055(3) Uani 1 1 d . . .
H6AA H 0.3629 0.6294 0.4904 0.066 Uiso 1 1 calc R . .
C7A C 0.3009(5) 0.6227(4) 0.4345(5) 0.061(3) Uani 1 1 d . . .
H7AA H 0.3133 0.5944 0.4195 0.074 Uiso 1 1 calc R . .
C8A C 0.2522(4) 0.6435(4) 0.4138(5) 0.051(3) Uani 1 1 d . . .
H8AA H 0.2306 0.6292 0.3855 0.061 Uiso 1 1 calc R . .
C9A C 0.2370(4) 0.6850(3) 0.4356(4) 0.040(2) Uani 1 1 d . . .
C10A C 0.2690(4) 0.7048(3) 0.4804(4) 0.042(2) Uani 1 1 d . . .
H10A H 0.2578 0.7329 0.4967 0.051 Uiso 1 1 calc R . .
C11A C 0.1132(5) 0.9155(4) 0.4378(5) 0.066(3) Uani 1 1 d . . .
H11A H 0.1067 0.9472 0.4444 0.079 Uiso 1 1 calc R . .
C12A C 0.1617(5) 0.8983(5) 0.4502(6) 0.091(5) Uani 1 1 d . . .
H12A H 0.1891 0.9173 0.4671 0.109 Uiso 1 1 calc R . .
C13A C 0.1738(5) 0.8519(4) 0.4387(5) 0.070(4) Uani 1 1 d . . .
H13A H 0.2094 0.8395 0.4465 0.083 Uiso 1 1 calc R . .
C14A C 0.1323(4) 0.8250(4) 0.4158(4) 0.046(2) Uani 1 1 d . . .
C15A C 0.0822(4) 0.8449(3) 0.4039(4) 0.043(2) Uani 1 1 d . . .
H15A H 0.0540 0.8269 0.3868 0.052 Uiso 1 1 calc R . .
C16A C 0.1130(4) 0.7117(3) 0.3589(4) 0.036(2) Uani 1 1 d . . .
C17A C 0.1892(4) 0.7115(4) 0.4147(4) 0.042(2) Uani 1 1 d . . .
C18A C 0.1421(4) 0.7758(3) 0.4032(4) 0.041(2) Uani 1 1 d . . .
C1B C -0.0604(5) 0.7214(4) 0.1460(5) 0.062(3) Uani 1 1 d . . .
H1BA H -0.0790 0.6927 0.1470 0.074 Uiso 1 1 calc R . .
C2B C -0.0392(6) 0.7360(4) 0.0972(5) 0.079(4) Uani 1 1 d . . .
H2BA H -0.0435 0.7182 0.0646 0.095 Uiso 1 1 calc R . .
C3B C -0.0116(5) 0.7770(4) 0.0967(4) 0.061(3) Uani 1 1 d . . .
H3BA H 0.0047 0.7872 0.0635 0.073 Uiso 1 1 calc R . .
C4B C -0.0071(4) 0.8032(3) 0.1431(4) 0.036(2) Uani 1 1 d . . .
C5B C -0.0295(3) 0.7853(3) 0.1908(4) 0.035(2) Uani 1 1 d . . .
H5BA H -0.0256 0.8024 0.2241 0.042 Uiso 1 1 calc R . .
C6B C 0.1302(4) 0.9590(3) -0.0493(4) 0.036(2) Uani 1 1 d . . .
H6BA H 0.1457 0.9715 -0.0818 0.043 Uiso 1 1 calc R . .
C7B C 0.1106(4) 0.9137(3) -0.0501(4) 0.035(2) Uani 1 1 d . . .
H7BA H 0.1128 0.8956 -0.0826 0.041 Uiso 1 1 calc R . .
C8B C 0.0879(3) 0.8958(3) -0.0025(4) 0.033(2) Uani 1 1 d . . .
H8BA H 0.0742 0.8652 -0.0020 0.039 Uiso 1 1 calc R . .
C9B C 0.0857(3) 0.9229(3) 0.0440(3) 0.0305(19) Uani 1 1 d . . .
C10B C 0.1059(3) 0.9678(3) 0.0426(3) 0.0284(18) Uani 1 1 d . . .
H10B H 0.1043 0.9863 0.0749 0.034 Uiso 1 1 calc R . .
C11B C 0.0288(4) 0.9229(3) 0.2867(4) 0.038(2) Uani 1 1 d . . .
H11B H 0.0163 0.8920 0.2872 0.046 Uiso 1 1 calc R . .
C12B C 0.0492(4) 0.9407(3) 0.2376(4) 0.042(2) Uani 1 1 d . . .
C13B C 0.0684(4) 0.9871(3) 0.2376(4) 0.047(3) Uani 1 1 d . . .
H13B H 0.0822 1.0008 0.2050 0.057 Uiso 1 1 calc R . .
C14B C 0.0663(5) 1.0113(4) 0.2860(4) 0.058(3) Uani 1 1 d . . .
H14A H 0.0796 1.0420 0.2873 0.069 Uiso 1 1 calc R . .
C15B C 0.0449(5) 0.9913(4) 0.3336(4) 0.051(3) Uani 1 1 d . . .
H15B H 0.0433 1.0088 0.3666 0.061 Uiso 1 1 calc R . .
C16B C 0.0213(4) 0.8478(3) 0.1435(4) 0.035(2) Uani 1 1 d . . .
C17B C 0.0634(3) 0.9051(3) 0.0963(3) 0.0290(18) Uani 1 1 d . . .
C18B C 0.0484(3) 0.9124(3) 0.1877(3) 0.0316(19) Uani 1 1 d . . .
C1C C 0.5973(4) 0.9852(4) 0.1680(4) 0.056(3) Uani 1 1 d . . .
H1CA H 0.6355 0.9783 0.1719 0.067 Uiso 1 1 calc R . .
C2C C 0.5692(4) 0.9709(4) 0.1214(5) 0.056(3) Uani 1 1 d . . .
H2CA H 0.5871 0.9535 0.0938 0.068 Uiso 1 1 calc R . .
C3C C 0.5127(4) 0.9826(4) 0.1156(4) 0.051(3) Uani 1 1 d . . .
H3CA H 0.4925 0.9744 0.0831 0.061 Uiso 1 1 calc R . .
C4C C 0.4878(4) 1.0054(3) 0.1565(4) 0.040(2) Uani 1 1 d . . .
C5C C 0.5182(4) 1.0177(3) 0.2036(4) 0.041(2) Uani 1 1 d . . .
H5CA H 0.4999 1.0327 0.2329 0.049 Uiso 1 1 calc R . .
C6C C 0.2585(4) 1.0129(3) -0.0471(4) 0.037(2) Uani 1 1 d . . .
H6CA H 0.2373 1.0103 -0.0803 0.044 Uiso 1 1 calc R . .
C7C C 0.3130(4) 0.9995(3) -0.0460(4) 0.036(2) Uani 1 1 d . . .
H7CA H 0.3294 0.9883 -0.0786 0.043 Uiso 1 1 calc R . .
C8C C 0.3445(4) 1.0023(3) 0.0032(4) 0.035(2) Uani 1 1 d . . .
H8CA H 0.3820 0.9926 0.0046 0.042 Uiso 1 1 calc R . .
C9C C 0.3195(3) 1.0193(3) 0.0488(4) 0.0322(19) Uani 1 1 d . . .
C10C C 0.2641(3) 1.0334(3) 0.0456(4) 0.0322(19) Uani 1 1 d . . .
H10C H 0.2472 1.0456 0.0775 0.039 Uiso 1 1 calc R . .
C11C C 0.2573(4) 1.0554(4) 0.3388(4) 0.061(3) Uani 1 1 d . . .
H11C H 0.2370 1.0597 0.3716 0.074 Uiso 1 1 calc R . .
C12C C 0.2291(5) 1.0483(5) 0.2904(5) 0.067(4) Uani 1 1 d . . .
H12B H 0.1899 1.0489 0.2896 0.080 Uiso 1 1 calc R . .
C13C C 0.2574(5) 1.0404(4) 0.2425(4) 0.057(3) Uani 1 1 d . . .
H13C H 0.2380 1.0346 0.2088 0.068 Uiso 1 1 calc R . .
C14C C 0.3155(4) 1.0412(3) 0.2443(4) 0.037(2) Uani 1 1 d . . .
C15C C 0.3421(4) 1.0489(3) 0.2961(3) 0.037(2) Uani 1 1 d . . .
H15C H 0.3813 1.0489 0.2985 0.045 Uiso 1 1 calc R . .
C16C C 0.4275(4) 1.0163(3) 0.1545(4) 0.036(2) Uani 1 1 d . . .
C17C C 0.3495(3) 1.0228(3) 0.1033(4) 0.0306(19) Uani 1 1 d . . .
C18C C 0.3477(3) 1.0330(3) 0.1948(3) 0.0298(19) Uani 1 1 d . . .
C1D C 0.6437(5) 0.9300(5) 0.2934(7) 0.095(5) Uani 1 1 d . . .
H1DA H 0.6744 0.9401 0.2730 0.114 Uiso 1 1 calc R . .
C2D C 0.6412(7) 0.8852(6) 0.3088(8) 0.127(8) Uani 1 1 d . . .
H2DA H 0.6716 0.8656 0.3016 0.152 Uiso 1 1 calc R . .
C3D C 0.5961(5) 0.8675(4) 0.3344(6) 0.086(5) Uani 1 1 d . . .
H3DA H 0.5915 0.8355 0.3402 0.103 Uiso 1 1 calc R . .
C4D C 0.5563(4) 0.9003(4) 0.3517(4) 0.046(2) Uani 1 1 d . . .
C5D C 0.5613(4) 0.9443(4) 0.3351(4) 0.039(2) Uani 1 1 d . . .
H5DA H 0.5329 0.9652 0.3444 0.047 Uiso 1 1 calc R . .
C6D C 0.4612(5) 0.6929(4) 0.4910(7) 0.081(4) Uani 1 1 d . . .
H6DA H 0.4586 0.6622 0.5040 0.097 Uiso 1 1 calc R . .
C7D C 0.5030(6) 0.7038(4) 0.4565(7) 0.091(5) Uani 1 1 d . . .
H7DA H 0.5301 0.6816 0.4472 0.110 Uiso 1 1 calc R . .
C8D C 0.5051(5) 0.7484(4) 0.4348(6) 0.069(4) Uani 1 1 d . . .
H8DA H 0.5328 0.7570 0.4096 0.083 Uiso 1 1 calc R . .
C9D C 0.4652(4) 0.7798(3) 0.4514(5) 0.048(3) Uani 1 1 d . . .
C10D C 0.4250(4) 0.7671(3) 0.4865(4) 0.042(2) Uani 1 1 d . . .
H10D H 0.3976 0.7888 0.4963 0.050 Uiso 1 1 calc R . .
C11D C 0.3861(4) 0.9760(3) 0.4238(4) 0.038(2) Uani 1 1 d . . .
H11D H 0.4148 0.9858 0.4004 0.046 Uiso 1 1 calc R . .
C12D C 0.3842(4) 0.9299(3) 0.4422(4) 0.035(2) Uani 1 1 d . . .
C13D C 0.3418(4) 0.9161(3) 0.4768(4) 0.046(2) Uani 1 1 d . . .
H13D H 0.3398 0.8852 0.4890 0.055 Uiso 1 1 calc R . .
C14D C 0.3031(4) 0.9473(4) 0.4931(4) 0.049(3) Uani 1 1 d . . .
H14B H 0.2738 0.9389 0.5166 0.058 Uiso 1 1 calc R . .
C15D C 0.3090(4) 0.9925(4) 0.4730(4) 0.051(3) Uani 1 1 d . . .
H15D H 0.2832 1.0149 0.4848 0.061 Uiso 1 1 calc R . .
C16D C 0.5094(4) 0.8849(3) 0.3851(4) 0.037(2) Uani 1 1 d . . .
C17D C 0.4671(4) 0.8284(3) 0.4306(4) 0.042(2) Uani 1 1 d . . .
C18D C 0.4281(4) 0.8975(3) 0.4260(4) 0.033(2) Uani 1 1 d . . .
N1A N -0.0162(3) 0.6873(3) 0.2808(3) 0.047(2) Uani 1 1 d . . .
N2A N 0.3148(3) 0.6833(3) 0.4990(3) 0.043(2) Uani 1 1 d . . .
N3A N 0.0716(3) 0.8891(3) 0.4157(3) 0.045(2) Uani 1 1 d . . .
N4A N 0.1549(3) 0.6869(3) 0.3807(3) 0.042(2) Uani 1 1 d . . .
N5A N 0.1052(3) 0.7565(3) 0.3680(3) 0.0412(19) Uani 1 1 d . . .
N6A N 0.1844(3) 0.7551(3) 0.4272(3) 0.0418(19) Uani 1 1 d . . .
N1B N -0.0558(3) 0.7460(3) 0.1923(3) 0.044(2) Uani 1 1 d . . .
N2B N 0.1275(3) 0.9853(2) -0.0035(3) 0.0305(16) Uani 1 1 d . . .
N3B N 0.0263(3) 0.9478(3) 0.3330(3) 0.0395(19) Uani 1 1 d . . .
N4B N 0.0377(3) 0.8641(2) 0.0940(3) 0.0313(16) Uani 1 1 d . . .
N5B N 0.0253(3) 0.8711(2) 0.1914(3) 0.0346(17) Uani 1 1 d . . .
N6B N 0.0693(3) 0.9302(2) 0.1414(3) 0.0324(16) Uani 1 1 d . . .
N1C N 0.2349(3) 1.0299(2) -0.0009(3) 0.0315(16) Uani 1 1 d . . .
N2C N 0.5720(3) 1.0092(3) 0.2090(3) 0.046(2) Uani 1 1 d . . .
N3C N 0.3127(4) 1.0564(3) 0.3420(3) 0.044(2) Uani 1 1 d . . .
N4C N 0.4037(3) 1.0148(3) 0.1037(3) 0.0367(18) Uani 1 1 d . . .
N5C N 0.4025(3) 1.0255(2) 0.2007(3) 0.0343(17) Uani 1 1 d . . .
N6C N 0.3200(3) 1.0326(2) 0.1476(3) 0.0326(16) Uani 1 1 d . . .
N1D N 0.6045(3) 0.9606(3) 0.3059(3) 0.049(2) Uani 1 1 d . . .
N2D N 0.4230(3) 0.7240(3) 0.5080(4) 0.059(3) Uani 1 1 d . . .
N3D N 0.3477(3) 1.0058(3) 0.4393(3) 0.0371(18) Uani 1 1 d . . .
N4D N 0.5108(3) 0.8408(3) 0.4024(3) 0.0421(19) Uani 1 1 d . . .
N5D N 0.4702(3) 0.9144(2) 0.3947(3) 0.0326(16) Uani 1 1 d . . .
N6D N 0.4241(3) 0.8554(3) 0.4434(3) 0.0388(18) Uani 1 1 d . . .
N11 N 0.0767(3) 1.0771(3) -0.0068(3) 0.043(2) Uani 1 1 d . . .
H11G H 0.0559 1.0618 -0.0330 0.051 Uiso 1 1 calc R . .
H11H H 0.0601 1.0737 0.0268 0.051 Uiso 1 1 calc R . .
N12 N 0.1761(4) 1.1183(3) -0.0021(4) 0.056(2) Uani 1 1 d . . .
H12E H 0.2031 1.1231 0.0244 0.067 Uiso 1 1 calc R . .
H12F H 0.1902 1.1264 -0.0358 0.067 Uiso 1 1 calc R . .
N21 N -0.0819(3) 0.9405(3) 0.3880(4) 0.058(3) Uani 1 1 d . . .
H21C H -0.0839 0.9700 0.4016 0.069 Uiso 1 1 calc R . .
H21D H -0.0906 0.9413 0.3509 0.069 Uiso 1 1 calc R . .
N22 N -0.0382(4) 0.8796(3) 0.4619(4) 0.058(2) Uani 1 1 d . . .
H22C H -0.0430 0.8494 0.4518 0.070 Uiso 1 1 calc R . .
H22D H -0.0156 0.8807 0.4928 0.070 Uiso 1 1 calc R . .
N31 N 0.4032(3) 0.7384(3) 0.6263(4) 0.061(3) Uani 1 1 d . . .
H31C H 0.4287 0.7173 0.6390 0.073 Uiso 1 1 calc R . .
H31D H 0.4220 0.7641 0.6150 0.073 Uiso 1 1 calc R . .
N32 N 0.2993(3) 0.7066(3) 0.6172(3) 0.043(2) Uani 1 1 d . . .
H32C H 0.2732 0.7289 0.6105 0.052 Uiso 1 1 calc R . .
H32D H 0.2824 0.6784 0.6143 0.052 Uiso 1 1 calc R . .
N41 N 0.6317(4) 1.0891(3) 0.2535(4) 0.060(2) Uani 1 1 d . . .
H41C H 0.6618 1.0882 0.2310 0.072 Uiso 1 1 calc R . .
H41D H 0.6024 1.1014 0.2338 0.072 Uiso 1 1 calc R . .
N42 N 0.6503(4) 1.0466(4) 0.3511(4) 0.068(3) Uani 1 1 d . . .
H42C H 0.6242 1.0508 0.3778 0.082 Uiso 1 1 calc R . .
H42D H 0.6747 1.0245 0.3634 0.082 Uiso 1 1 calc R . .
N51 N 0.3522(6) 1.1404(3) 0.3956(4) 0.091(4) Uani 1 1 d . . .
H51C H 0.3803 1.1463 0.3715 0.109 Uiso 1 1 calc R . .
H51D H 0.3193 1.1490 0.3791 0.109 Uiso 1 1 calc R . .
N52 N 0.3853(5) 1.0939(3) 0.4865(4) 0.079(3) Uani 1 1 d . . .
H52C H 0.3619 1.0876 0.5150 0.095 Uiso 1 1 calc R . .
H52D H 0.4177 1.0782 0.4928 0.095 Uiso 1 1 calc R . .
N61 N -0.1624(4) 0.7507(4) 0.2509(5) 0.089(4) Uani 1 1 d U . .
H61C H -0.1584 0.7821 0.2511 0.107 Uiso 1 1 calc R . .
H61D H -0.1772 0.7421 0.2172 0.107 Uiso 1 1 calc R . .
N62 N -0.1228(4) 0.6971(4) 0.3326(6) 0.102(5) Uani 1 1 d U . .
H62C H -0.1231 0.6655 0.3325 0.123 Uiso 1 1 calc R . .
H62D H -0.1023 0.7067 0.3628 0.123 Uiso 1 1 calc R . .
C61 C -0.1979(6) 0.7368(7) 0.2943(9) 0.140(8) Uani 1 1 d U . .
H61A H -0.2155 0.7648 0.3089 0.168 Uiso 1 1 calc R . .
H61B H -0.2276 0.7179 0.2774 0.168 Uiso 1 1 calc R . .
C62 C -0.1780(9) 0.7139(10) 0.3366(13) 0.27(2) Uani 1 1 d U . .
H62A H -0.2026 0.6874 0.3432 0.322 Uiso 1 1 calc R . .
H62B H -0.1797 0.7340 0.3695 0.322 Uiso 1 1 calc R . .
C11 C 0.0804(4) 1.1254(4) -0.0208(4) 0.052(3) Uani 1 1 d . . .
H11E H 0.0460 1.1413 -0.0104 0.062 Uiso 1 1 calc R . .
H11F H 0.0849 1.1289 -0.0611 0.062 Uiso 1 1 calc R . .
C12 C 0.1289(5) 1.1465(3) 0.0094(5) 0.056(3) Uani 1 1 d . . .
H12C H 0.1350 1.1783 -0.0035 0.067 Uiso 1 1 calc R . .
H12D H 0.1222 1.1473 0.0496 0.067 Uiso 1 1 calc R . .
C21 C -0.1209(5) 0.9106(5) 0.4170(5) 0.077(4) Uani 1 1 d . . .
H21A H -0.1266 0.8815 0.3967 0.093 Uiso 1 1 calc R . .
H21B H -0.1569 0.9261 0.4211 0.093 Uiso 1 1 calc R . .
C22 C -0.0935(5) 0.9018(6) 0.4735(5) 0.082(4) Uani 1 1 d . . .
H22A H -0.0882 0.9310 0.4939 0.099 Uiso 1 1 calc R . .
H22B H -0.1166 0.8811 0.4959 0.099 Uiso 1 1 calc R . .
C31 C 0.3668(5) 0.7507(4) 0.6706(5) 0.067(3) Uani 1 1 d . . .
H31A H 0.3487 0.7805 0.6626 0.080 Uiso 1 1 calc R . .
H31B H 0.3878 0.7533 0.7059 0.080 Uiso 1 1 calc R . .
C32 C 0.3238(5) 0.7125(4) 0.6742(5) 0.058(3) Uani 1 1 d . . .
H32A H 0.3414 0.6836 0.6868 0.070 Uiso 1 1 calc R . .
H32B H 0.2948 0.7210 0.7005 0.070 Uiso 1 1 calc R . .
C41 C 0.6439(6) 1.1172(5) 0.3030(6) 0.083(4) Uani 1 1 d . . .
H41A H 0.6092 1.1261 0.3210 0.100 Uiso 1 1 calc R . .
H41B H 0.6636 1.1456 0.2923 0.100 Uiso 1 1 calc R . .
C42 C 0.6794(6) 1.0893(5) 0.3422(6) 0.084(5) Uani 1 1 d . . .
H42A H 0.7159 1.0833 0.3260 0.101 Uiso 1 1 calc R . .
H42B H 0.6850 1.1059 0.3775 0.101 Uiso 1 1 calc R . .
C51 C 0.3610(10) 1.1648(5) 0.4456(8) 0.155(10) Uani 1 1 d . . .
H51A H 0.3770 1.1952 0.4368 0.186 Uiso 1 1 calc R . .
H51B H 0.3248 1.1702 0.4627 0.186 Uiso 1 1 calc R . .
C52 C 0.3963(9) 1.1424(5) 0.4850(7) 0.125(7) Uani 1 1 d . . .
H52A H 0.3906 1.1558 0.5220 0.150 Uiso 1 1 calc R . .
H52B H 0.4353 1.1476 0.4752 0.150 Uiso 1 1 calc R . .
O1G O 0.2192(5) 0.8215(3) 0.3169(3) 0.097(3) Uani 1 1 d U . .
H1GB H 0.2504 0.8340 0.3195 0.146 Uiso 1 1 calc R . .
O2G O 0.1880(6) 0.8792(3) 0.2351(4) 0.141(5) Uani 1 1 d U . .
H2GB H 0.1988 0.8596 0.2583 0.212 Uiso 1 1 calc R . .
O3G O 0.2893(8) 0.9264(3) 0.2471(4) 0.167(6) Uani 1 1 d U . .
H3GA H 0.2598 0.9116 0.2426 0.250 Uiso 1 1 calc R . .
O4G O 0.3222(6) 0.8638(3) 0.3280(4) 0.115(4) Uani 1 1 d U . .
H4GA H 0.3151 0.8818 0.3017 0.173 Uiso 1 1 calc R . .
C1G C 0.2407(4) 0.6895(4) 0.2577(5) 0.059(3) Uani 1 1 d U . .
H1GA H 0.2460 0.6592 0.2442 0.070 Uiso 1 1 calc R . .
C2G C 0.1958(5) 0.7158(5) 0.2386(5) 0.067(3) Uani 1 1 d U . .
H2GA H 0.1705 0.7032 0.2124 0.080 Uiso 1 1 calc R . .
C3G C 0.1883(5) 0.7589(5) 0.2571(5) 0.073(3) Uani 1 1 d U . .
C4G C 0.2251(7) 0.7764(4) 0.2966(5) 0.079(3) Uani 1 1 d U . .
C5G C 0.2723(5) 0.7512(4) 0.3170(5) 0.061(3) Uani 1 1 d U . .
C6G C 0.2764(5) 0.7075(4) 0.2957(4) 0.057(3) Uani 1 1 d U . .
H6GA H 0.3062 0.6888 0.3083 0.069 Uiso 1 1 calc R . .
C7G C 0.1401(7) 0.7880(6) 0.2349(6) 0.100(5) Uani 1 1 d U . .
H7GA H 0.1272 0.8089 0.2641 0.121 Uiso 1 1 calc R . .
H7GB H 0.1090 0.7677 0.2238 0.121 Uiso 1 1 calc R . .
C8G C 0.1656(4) 0.8164(5) 0.0839(5) 0.070(3) Uani 1 1 d U . .
H8GA H 0.1602 0.8020 0.0490 0.084 Uiso 1 1 calc R . .
C9G C 0.1911(5) 0.8595(5) 0.0882(5) 0.070(3) Uani 1 1 d U . .
H9GA H 0.2029 0.8743 0.0555 0.084 Uiso 1 1 calc R . .
C10G C 0.1995(6) 0.8808(5) 0.1375(5) 0.086(3) Uani 1 1 d U . .
C11G C 0.1825(7) 0.8587(5) 0.1834(6) 0.098(4) Uani 1 1 d U . .
C12G C 0.1596(5) 0.8172(6) 0.1830(6) 0.080(3) Uani 1 1 d U . .
C13G C 0.1491(4) 0.7960(6) 0.1309(6) 0.079(3) Uani 1 1 d U . .
H13E H 0.1303 0.7673 0.1291 0.094 Uiso 1 1 calc R . .
C14G C 0.2333(9) 0.9261(5) 0.1415(7) 0.122(4) Uani 1 1 d U . .
H14C H 0.2267 0.9442 0.1073 0.146 Uiso 1 1 calc R . .
H14D H 0.2197 0.9445 0.1728 0.146 Uiso 1 1 calc R . .
C15G C 0.3832(8) 0.9009(5) 0.1096(6) 0.097(4) Uani 1 1 d U . .
H15E H 0.4049 0.8940 0.0785 0.116 Uiso 1 1 calc R . .
C16G C 0.4065(9) 0.9017(6) 0.1616(7) 0.122(5) Uani 1 1 d U . .
H16A H 0.4452 0.8966 0.1646 0.147 Uiso 1 1 calc R . .
C17G C 0.3803(11) 0.9087(6) 0.2069(7) 0.131(5) Uani 1 1 d U . .
C18G C 0.3233(11) 0.9188(4) 0.2026(7) 0.120(4) Uani 1 1 d U . .
C19G C 0.2947(10) 0.9187(4) 0.1492(6) 0.107(4) Uani 1 1 d U . .
C20G C 0.3302(8) 0.9100(4) 0.1033(6) 0.087(4) Uani 1 1 d U . .
H20A H 0.3147 0.9108 0.0670 0.104 Uiso 1 1 calc R . .
C21G C 0.4043(11) 0.9079(6) 0.2649(7) 0.175(8) Uani 1 1 d U . .
H21E H 0.3792 0.9242 0.2901 0.210 Uiso 1 1 calc R . .
H21F H 0.4402 0.9241 0.2657 0.210 Uiso 1 1 calc R . .
C22G C 0.4567(8) 0.7849(6) 0.2894(7) 0.110(5) Uani 1 1 d U . .
H22E H 0.4886 0.7672 0.2820 0.132 Uiso 1 1 calc R . .
C23G C 0.4094(8) 0.7642(6) 0.3186(6) 0.098(4) Uani 1 1 d U . .
H23A H 0.4101 0.7328 0.3289 0.117 Uiso 1 1 calc R . .
C24G C 0.3644(7) 0.7914(5) 0.3305(5) 0.077(3) Uani 1 1 d U . .
C25G C 0.3649(9) 0.8366(5) 0.3147(6) 0.100(4) Uani 1 1 d U . .
C26G C 0.4128(10) 0.8561(5) 0.2854(6) 0.106(4) Uani 1 1 d U . .
C27G C 0.4532(10) 0.8311(8) 0.2730(9) 0.138(6) Uani 1 1 d U . .
H27A H 0.4821 0.8438 0.2520 0.166 Uiso 1 1 calc R . .
C28G C 0.3139(7) 0.7687(5) 0.3582(5) 0.084(3) Uani 1 1 d U . .
H28A H 0.3269 0.7428 0.3816 0.101 Uiso 1 1 calc R . .
H28B H 0.2961 0.7914 0.3825 0.101 Uiso 1 1 calc R . .
N1N N 0.2376(4) 0.5608(4) 0.3094(4) 0.069(3) Uiso 1 1 d D . .
O2N O 0.2828(5) 0.5566(5) 0.3310(5) 0.133(4) Uiso 1 1 d D . .
O3N O 0.2374(5) 0.5732(4) 0.2627(5) 0.132(4) Uiso 1 1 d D . .
O4N O 0.1940(5) 0.5540(4) 0.3323(5) 0.112(4) Uiso 1 1 d D . .
N5N N 0.8258(5) 0.9679(4) 0.5437(5) 0.076(3) Uiso 1 1 d . . .
O6N O 0.7936(6) 0.9303(5) 0.5397(6) 0.137(4) Uiso 1 1 d . . .
O7N O 0.8525(6) 0.9760(5) 0.5818(6) 0.142(5) Uiso 1 1 d . . .
O8N O 0.8238(6) 0.9971(5) 0.5029(6) 0.148(5) Uiso 1 1 d . . .
N9N N 0.1540(4) 0.0754(3) 0.1523(4) 0.050(2) Uiso 1 1 d . . .
O10N O 0.1577(3) 0.0360(3) 0.1376(3) 0.065(2) Uiso 1 1 d . . .
O11N O 0.1217(4) 0.0835(3) 0.1916(4) 0.088(3) Uiso 1 1 d . . .
O12N O 0.1830(4) 0.1052(4) 0.1328(4) 0.097(3) Uiso 1 1 d . . .
N13N N 0.2651(4) 0.8179(3) 0.5570(4) 0.059(2) Uiso 1 1 d . . .
O14N O 0.2504(3) 0.8583(3) 0.5478(3) 0.0573(19) Uiso 1 1 d . . .
O15N O 0.2358(3) 0.7883(3) 0.5781(3) 0.063(2) Uiso 1 1 d . . .
O16N O 0.3105(6) 0.8064(5) 0.5424(6) 0.138(4) Uiso 1 1 d . . .
N17N N 0.0216(7) -0.0087(5) 0.9005(6) 0.049(4) Uiso 0.50 1 d PD A 1
O18N O 0.0445(8) 0.0290(5) 0.8904(8) 0.060(5) Uiso 0.50 1 d PD A 1
O19N O 0.0190(6) -0.0358(5) 0.8618(6) 0.059(4) Uiso 0.50 1 d PD A 1
O20N O 0.0003(7) -0.0145(5) 0.9443(6) 0.070(5) Uiso 0.50 1 d PD A 1
O100 O -0.0363(6) -0.1193(5) 0.9000(6) 0.064(4) Uiso 0.50 1 d P B 1
O104 O 0.1014(11) -0.0136(9) 0.7847(11) 0.138(9) Uiso 0.50 1 d P C 1
N17M N 0.0511(9) 0.0256(7) 0.8603(8) 0.076(7) Uiso 0.50 1 d PD D 2
O18M O 0.0690(8) 0.0640(6) 0.8458(8) 0.099(6) Uiso 0.50 1 d PD D 2
O19M O 0.0487(8) -0.0048(6) 0.8251(7) 0.085(5) Uiso 0.50 1 d PD D 2
O20M O 0.0319(8) 0.0169(7) 0.9054(6) 0.061(5) Uiso 0.50 1 d PD D 2
O103 O -0.0276(8) -0.0701(7) 0.8985(8) 0.086(5) Uiso 0.50 1 d P E 2
O105 O 0.1094(8) 0.0040(7) 0.7188(8) 0.088(6) Uiso 0.50 1 d P F 2
N21N N 0.0299(6) 0.7385(5) 0.4698(6) 0.098(4) Uiso 1 1 d . . .
O22N O 0.0171(4) 0.7754(4) 0.4780(4) 0.099(3) Uiso 1 1 d . . .
O23N O 0.0797(6) 0.7289(4) 0.4893(5) 0.131(4) Uiso 1 1 d . . .
O24N O 0.0083(5) 0.7098(4) 0.4487(5) 0.101(3) Uiso 1 1 d . . .
N25N N 0.4543(8) 0.9179(5) 0.9437(8) 0.123(5) Uiso 1 1 d . . .
O26N O 0.4470(5) 0.9231(4) 0.9908(6) 0.116(4) Uiso 1 1 d . . .
O27N O 0.4165(7) 0.9194(5) 0.9104(7) 0.148(5) Uiso 1 1 d . . .
O28N O 0.5011(6) 0.9055(5) 0.9213(6) 0.132(4) Uiso 1 1 d . . .
N29N N 0.8282(9) 0.7937(9) 0.1257(9) 0.168(7) Uiso 1 1 d . . .
O30N O 0.8492(7) 0.8258(6) 0.1556(8) 0.180(6) Uiso 1 1 d . . .
O31N O 0.8085(9) 0.7534(8) 0.1409(9) 0.221(8) Uiso 1 1 d . . .
O32N O 0.7981(10) 0.8263(9) 0.0954(10) 0.258(10) Uiso 1 1 d . . .
N33N N 0.0747(8) 0.1737(8) 0.6795(9) 0.082(6) Uiso 0.50 1 d PDU G 1
O34N O 0.0995(10) 0.1549(10) 0.7198(10) 0.137(9) Uiso 0.50 1 d PDU G 1
O35N O 0.0273(8) 0.1853(10) 0.6798(10) 0.083(10) Uiso 0.50 1 d PDU G 1
O36N O 0.0998(11) 0.1854(11) 0.6381(11) 0.182(12) Uiso 0.50 1 d PDU G 1
O113 O 0.0338(7) 0.1812(7) 0.6683(8) 0.039(5) Uiso 0.50 1 d P H 2
O115 O 0.0938(8) 0.1130(7) 0.7266(8) 0.083(5) Uiso 0.50 1 d P I 2
N37N N 0.4873(11) 0.0786(10) 0.3373(11) 0.089(7) Uiso 0.50 1 d PU J 1
O38N O 0.4763(10) 0.0358(8) 0.3418(10) 0.063(7) Uiso 0.50 1 d PU J 1
O39N O 0.4619(15) 0.1082(12) 0.3561(14) 0.176(12) Uiso 0.50 1 d PU J 1
O40N O 0.5207(8) 0.0934(6) 0.3033(8) 0.085(5) Uiso 0.50 1 d PU J 1
O125 O 0.4683(13) 0.0445(11) 0.3516(13) 0.098(11) Uiso 0.50 1 d P K 2
N41N N 0.0214(8) 0.9950(7) 0.5127(7) 0.070(6) Uiso 0.50 1 d PD . 1
O42N O 0.0357(8) 1.0132(7) 0.4694(7) 0.069(7) Uiso 0.50 1 d PD . 1
O43N O -0.0253(8) 0.9999(7) 0.5273(7) 0.059(5) Uiso 0.50 1 d PD . 1
O44N O 0.0565(8) 0.9780(7) 0.5427(8) 0.089(6) Uiso 0.50 1 d PD L 1
O120 O 0.0817(8) 0.9616(6) 0.5672(8) 0.077(5) Uiso 0.50 1 d P M 2
O1 O 0.1163(5) 0.8032(4) 0.5622(5) 0.118(4) Uiso 1 1 d . . .
O2 O 0.7410(5) 0.9893(5) 0.3825(5) 0.133(4) Uiso 1 1 d . . .
O3 O 0.8866(5) 0.8998(4) 0.6281(5) 0.124(4) Uiso 1 1 d . . .
O4 O 0.7898(6) 0.8547(5) 0.2950(5) 0.138(4) Uiso 1 1 d . . .
O5 O 0.7231(6) 0.9168(5) 0.4444(6) 0.145(5) Uiso 1 1 d . . .
O6 O 0.1472(6) 0.5887(5) 0.1970(6) 0.143(5) Uiso 1 1 d . . .
O7 O 0.2625(5) 0.4501(5) 0.3151(6) 0.136(4) Uiso 1 1 d . . .
O8 O 0.7282(5) 0.8231(4) 0.2111(5) 0.129(4) Uiso 1 1 d . . .
O9 O 0.0767(6) 0.8308(5) 0.6639(6) 0.145(5) Uiso 1 1 d . . .
O10 O 0.1779(6) 0.9246(5) 0.5913(6) 0.147(5) Uiso 1 1 d . . .
O11 O 0.2155(6) 0.4515(5) 0.2118(6) 0.150(5) Uiso 1 1 d . . .
O12 O 0.3269(6) 0.3885(5) 0.3555(6) 0.164(6) Uiso 1 1 d . . .
O13 O 0.8526(9) 0.8635(7) 0.7116(9) 0.225(8) Uiso 1 1 d . . .
O14 O 0.2690(7) 0.1491(6) 0.0731(7) 0.188(6) Uiso 1 1 d . . .
O15 O 0.7524(6) 0.8334(5) 0.3959(6) 0.159(5) Uiso 1 1 d . . .
O16 O 0.3109(7) 0.3745(6) 0.4680(7) 0.176(6) Uiso 1 1 d . . .
O17 O 0.5713(7) 0.8991(6) 0.0181(7) 0.185(6) Uiso 1 1 d . . .
O18 O 0.5723(7) 0.1450(6) 0.1772(7) 0.193(7) Uiso 1 1 d . . .
O19 O 0.8162(9) 0.7911(7) 0.4761(9) 0.221(8) Uiso 1 1 d . . .
O20 O 0.5109(11) 0.6647(9) 0.6208(11) 0.291(12) Uiso 1 1 d . . .
O21 O 0.5717(8) 0.8593(7) 0.1847(8) 0.222(8) Uiso 1 1 d . . .
O22 O 0.4679(13) 1.2476(11) 0.4324(13) 0.333(14) Uiso 1 1 d . . .
O23 O 0.6794(10) 0.7470(9) 0.1786(10) 0.260(10) Uiso 1 1 d . . .
O24 O -0.0830(12) 0.7758(9) 0.4211(12) 0.301(12) Uiso 1 1 d . . .
O25 O 0.6056(14) 0.7669(12) 0.2232(14) 0.355(16) Uiso 1 1 d . . .
O26 O 0.6963(9) 0.7783(7) 0.0689(9) 0.234(9) Uiso 1 1 d . . .
O27 O 0.7411(17) 0.7318(13) 0.4670(16) 0.41(2) Uiso 1 1 d . . .
O101 O 0.1707(8) 0.4107(7) 0.3661(8) 0.084(5) Uiso 0.50 1 d P N 1
O114 O 0.1695(12) 0.4492(11) 0.3615(12) 0.147(10) Uiso 0.50 1 d P O 2
O106 O 0.3209(15) 0.1493(12) 0.1630(15) 0.182(13) Uiso 0.50 1 d P P 1
O108 O 0.3194(10) 0.1622(9) 0.2698(10) 0.123(8) Uiso 0.50 1 d P Q 1
O118 O 0.770(2) 0.6808(19) 0.145(2) 0.30(2) Uiso 0.50 1 d P R 1
O107 O 0.2905(14) 0.1391(11) 0.1991(14) 0.160(11) Uiso 0.50 1 d P S 2
O109 O 0.7266(8) 0.6638(7) 0.1991(8) 0.088(5) Uiso 0.50 1 d P T 2
O119 O 0.7895(11) 0.6677(9) 0.0778(11) 0.133(9) Uiso 0.50 1 d P U 2
O110 O -0.0005(9) 0.8944(7) 0.6439(9) 0.104(7) Uiso 0.50 1 d P V 1
O112 O 0.0481(8) 0.8789(7) 0.5437(8) 0.094(6) Uiso 0.50 1 d P W 1
O111 O -0.0008(7) 0.8927(6) 0.5831(7) 0.067(4) Uiso 0.50 1 d P X 2
O116 O 0.6069(9) 0.7440(8) 0.3349(9) 0.110(7) Uiso 0.50 1 d P Y 1
O117 O 0.6679(14) 0.7803(11) 0.3970(14) 0.179(12) Uiso 0.50 1 d P Z 2
O121 O 0.5629(10) 0.0173(8) 0.4420(10) 0.114(7) Uiso 0.50 1 d P A 1
O123 O 0.5500(12) 0.1640(10) 0.4053(12) 0.156(10) Uiso 0.50 1 d P B 1
O122 O 0.5682(8) 0.0909(7) 0.4297(8) 0.090(6) Uiso 0.50 1 d P C 2
O124 O 0.4978(8) 0.0483(6) 0.4783(8) 0.086(5) Uiso 0.50 1 d P D 2
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
N12 Pd1 N2B 175.6(3) . .
N12 Pd1 N1C 93.0(3) . .
N2B Pd1 N1C 91.4(3) . .
N12 Pd1 N11 83.0(3) . .
N2B Pd1 N11 92.7(3) . .
N1C Pd1 N11 175.9(3) . .
N22 Pd2 N21 84.8(4) . .
N22 Pd2 N3B 175.4(4) . .
N21 Pd2 N3B 94.3(3) . .
N22 Pd2 N3A 92.4(3) . .
N21 Pd2 N3A 177.0(3) . .
N3B Pd2 N3A 88.6(3) . .
N31 Pd3 N32 83.3(3) . .
N31 Pd3 N2A 177.1(4) . .
N32 Pd3 N2A 93.9(3) . .
N31 Pd3 N2D 93.0(4) . .
N32 Pd3 N2D 173.7(3) . .
N2A Pd3 N2D 89.9(4) . .
N1D Pd4 N41 172.8(4) . .
N1D Pd4 N2C 89.8(3) . .
N41 Pd4 N2C 93.3(4) . .
N1D Pd4 N42 93.6(4) . .
N41 Pd4 N42 83.7(4) . .
N2C Pd4 N42 175.3(4) . .
N52 Pd5 N51 84.0(4) . .
N52 Pd5 N3C 175.7(4) . .
N51 Pd5 N3C 92.3(4) . .
N52 Pd5 N3D 93.3(4) . .
N51 Pd5 N3D 176.5(4) . .
N3C Pd5 N3D 90.3(3) . .
N62 Pd6 N61 83.6(5) . .
N62 Pd6 N1A 92.3(4) . .
N61 Pd6 N1A 175.9(4) . .
N62 Pd6 N1B 177.2(4) . .
N61 Pd6 N1B 93.7(4) . .
N1A Pd6 N1B 90.4(3) . .
N1A C1A C2A 122.5(11) . .
C1A C2A C3A 118.0(11) . .
C4A C3A C2A 120.0(10) . .
C3A C4A C5A 119.4(10) . .
C3A C4A C16A 122.5(9) . .
C5A C4A C16A 117.9(9) . .
N1A C5A C4A 120.7(10) . .
N2A C6A C7A 122.8(9) . .
C6A C7A C8A 119.3(10) . .
C9A C8A C7A 118.1(10) . .
C8A C9A C10A 119.8(8) . .
C8A C9A C17A 123.0(9) . .
C10A C9A C17A 117.2(8) . .
N2A C10A C9A 119.7(9) . .
C12A C11A N3A 121.8(11) . .
C11A C12A C13A 120.7(12) . .
C14A C13A C12A 118.0(10) . .
C15A C14A C13A 118.6(10) . .
C15A C14A C18A 120.7(9) . .
C13A C14A C18A 120.8(9) . .
N3A C15A C14A 122.2(10) . .
N5A C16A N4A 124.6(9) . .
N5A C16A C4A 118.7(8) . .
N4A C16A C4A 116.7(8) . .
N6A C17A N4A 126.4(8) . .
N6A C17A C9A 120.0(9) . .
N4A C17A C9A 113.5(9) . .
N6A C18A N5A 126.2(9) . .
N6A C18A C14A 118.5(9) . .
N5A C18A C14A 115.2(8) . .
N1B C1B C2B 122.2(10) . .
C3B C2B C1B 118.2(11) . .
C4B C3B C2B 120.8(11) . .
C3B C4B C5B 116.8(9) . .
C3B C4B C16B 122.1(9) . .
C5B C4B C16B 121.1(8) . .
N1B C5B C4B 123.3(9) . .
N2B C6B C7B 121.5(8) . .
C8B C7B C6B 118.8(8) . .
C9B C8B C7B 119.1(8) . .
C8B C9B C10B 119.9(8) . .
C8B C9B C17B 121.3(8) . .
C10B C9B C17B 118.8(7) . .
N2B C10B C9B 121.0(8) . .
N3B C11B C12B 122.5(9) . .
C11B C12B C13B 118.1(8) . .
C11B C12B C18B 119.8(9) . .
C13B C12B C18B 122.1(9) . .
C14B C13B C12B 118.0(10) . .
C13B C14B C15B 120.8(10) . .
N3B C15B C14B 120.8(9) . .
N5B C16B N4B 124.6(8) . .
N5B C16B C4B 118.6(8) . .
N4B C16B C4B 116.6(8) . .
N6B C17B N4B 124.5(8) . .
N6B C17B C9B 118.6(8) . .
N4B C17B C9B 116.9(7) . .
N5B C18B N6B 124.7(8) . .
N5B C18B C12B 116.9(8) . .
N6B C18B C12B 118.4(8) . .
C2C C1C N2C 121.8(10) . .
C1C C2C C3C 118.3(10) . .
C4C C3C C2C 119.5(10) . .
C3C C4C C5C 119.5(9) . .
C3C C4C C16C 122.1(9) . .
C5C C4C C16C 118.3(9) . .
N2C C5C C4C 122.3(9) . .
N1C C6C C7C 120.3(8) . .
C6C C7C C8C 120.4(8) . .
C9C C8C C7C 117.7(8) . .
C8C C9C C10C 120.0(8) . .
C8C C9C C17C 121.6(8) . .
C10C C9C C17C 118.4(8) . .
N1C C10C C9C 121.3(8) . .
N3C C11C C12C 122.5(9) . .
C11C C12C C13C 120.0(10) . .
C12C C13C C14C 119.0(9) . .
C13C C14C C15C 118.0(9) . .
C13C C14C C18C 121.4(8) . .
C15C C14C C18C 120.6(8) . .
N3C C15C C14C 120.9(9) . .
N5C C16C N4C 126.0(8) . .
N5C C16C C4C 118.8(8) . .
N4C C16C C4C 115.2(8) . .
N6C C17C N4C 125.1(8) . .
N6C C17C C9C 117.8(7) . .
N4C C17C C9C 117.1(8) . .
N6C C18C N5C 125.1(8) . .
N6C C18C C14C 116.3(7) . .
N5C C18C C14C 118.6(7) . .
N1D C1D C2D 122.7(11) . .
C1D C2D C3D 121.7(12) . .
C2D C3D C4D 115.5(12) . .
C5D C4D C3D 119.0(9) . .
C5D C4D C16D 121.7(9) . .
C3D C4D C16D 119.3(10) . .
C4D C5D N1D 124.1(9) . .
N2D C6D C7D 123.2(11) . .
C6D C7D C8D 118.4(11) . .
C9D C8D C7D 118.1(11) . .
C10D C9D C8D 120.7(9) . .
C10D C9D C17D 119.6(8) . .
C8D C9D C17D 119.7(9) . .
C9D C10D N2D 121.6(9) . .
N3D C11D C12D 120.2(9) . .
C13D C12D C11D 119.3(8) . .
C13D C12D C18D 121.0(8) . .
C11D C12D C18D 119.7(8) . .
C14D C13D C12D 119.8(9) . .
C13D C14D C15D 116.5(10) . .
N3D C15D C14D 124.5(9) . .
N5D C16D N4D 126.0(8) . .
N5D C16D C4D 117.8(8) . .
N4D C16D C4D 116.2(8) . .
N4D C17D N6D 126.1(9) . .
N4D C17D C9D 117.4(8) . .
N6D C17D C9D 116.5(8) . .
N6D C18D N5D 125.3(8) . .
N6D C18D C12D 117.2(8) . .
N5D C18D C12D 117.5(8) . .
C5A N1A C1A 119.5(9) . .
C5A N1A Pd6 119.3(7) . .
C1A N1A Pd6 121.2(7) . .
C6A N2A C10A 120.3(9) . .
C6A N2A Pd3 119.9(7) . .
C10A N2A Pd3 119.8(7) . .
C15A N3A C11A 118.6(8) . .
C15A N3A Pd2 119.8(7) . .
C11A N3A Pd2 121.6(7) . .
C16A N4A C17A 113.7(8) . .
C16A N5A C18A 114.7(8) . .
C17A N6A C18A 114.4(9) . .
C5B N1B C1B 118.6(9) . .
C5B N1B Pd6 122.6(7) . .
C1B N1B Pd6 118.7(7) . .
C10B N2B C6B 119.7(8) . .
C10B N2B Pd1 119.3(6) . .
C6B N2B Pd1 121.0(6) . .
C11B N3B C15B 119.9(8) . .
C11B N3B Pd2 116.2(6) . .
C15B N3B Pd2 124.0(6) . .
C17B N4B C16B 114.7(7) . .
C18B N5B C16B 115.0(7) . .
C17B N6B C18B 116.2(7) . .
C10C N1C C6C 120.2(7) . .
C10C N1C Pd1 119.6(6) . .
C6C N1C Pd1 120.1(6) . .
C5C N2C C1C 118.5(9) . .
C5C N2C Pd4 120.2(7) . .
C1C N2C Pd4 121.0(7) . .
C11C N3C C15C 119.5(8) . .
C11C N3C Pd5 119.4(7) . .
C15C N3C Pd5 120.9(7) . .
C17C N4C C16C 113.9(7) . .
C16C N5C C18C 114.4(7) . .
C18C N6C C17C 115.5(7) . .
C1D N1D C5D 116.2(9) . .
C1D N1D Pd4 118.5(8) . .
C5D N1D Pd4 125.2(7) . .
C6D N2D C10D 117.9(9) . .
C6D N2D Pd3 126.0(8) . .
C10D N2D Pd3 116.1(7) . .
C15D N3D C11D 119.6(8) . .
C15D N3D Pd5 119.4(6) . .
C11D N3D Pd5 120.8(6) . .
C17D N4D C16D 113.8(8) . .
C16D N5D C18D 114.3(8) . .
C18D N6D C17D 114.5(8) . .
C11 N11 Pd1 108.0(6) . .
C12 N12 Pd1 110.6(7) . .
C21 N21 Pd2 108.5(7) . .
C22 N22 Pd2 106.7(7) . .
C31 N31 Pd3 111.2(7) . .
C32 N32 Pd3 108.5(6) . .
C41 N41 Pd4 107.3(7) . .
C42 N42 Pd4 110.1(8) . .
C51 N51 Pd5 107.1(9) . .
C52 N52 Pd5 110.6(8) . .
C61 N61 Pd6 108.0(9) . .
C62 N62 Pd6 110.4(11) . .
C62 C61 N61 120.2(14) . .
C61 C62 N62 116.9(16) . .
N11 C11 C12 109.4(8) . .
N12 C12 C11 106.8(8) . .
N21 C21 C22 104.8(10) . .
N22 C22 C21 105.9(9) . .
N31 C31 C32 106.7(10) . .
N32 C32 C31 106.9(9) . .
N41 C41 C42 108.4(11) . .
N42 C42 C41 106.5(10) . .
C52 C51 N51 114.8(14) . .
C51 C52 N52 110.8(13) . .
C6G C1G C2G 119.6(11) . .
C3G C2G C1G 120.6(13) . .
C2G C3G C4G 118.8(12) . .
C2G C3G C7G 120.3(14) . .
C4G C3G C7G 120.9(13) . .
C3G C4G O1G 120.8(13) . .
C3G C4G C5G 122.9(11) . .
O1G C4G C5G 116.2(13) . .
C6G C5G C4G 114.0(12) . .
C6G C5G C28G 120.8(12) . .
C4G C5G C28G 125.3(12) . .
C1G C6G C5G 124.1(12) . .
C3G C7G C12G 109.6(11) . .
C13G C8G C9G 118.0(14) . .
C10G C9G C8G 122.1(13) . .
C9G C10G C11G 117.6(16) . .
C9G C10G C14G 120.7(13) . .
C11G C10G C14G 121.3(14) . .
C12G C11G C10G 123.8(15) . .
C12G C11G O2G 115.6(14) . .
C10G C11G O2G 120.6(16) . .
C11G C12G C13G 118.0(13) . .
C11G C12G C7G 127.4(14) . .
C13G C12G C7G 114.6(15) . .
C8G C13G C12G 120.2(15) . .
C19G C14G C10G 113.7(11) . .
C20G C15G C16G 119.2(19) . .
C17G C16G C15G 125(2) . .
C16G C17G C18G 117.6(17) . .
C16G C17G C21G 127(3) . .
C18G C17G C21G 116(2) . .
O3G C18G C17G 124.7(18) . .
O3G C18G C19G 114(2) . .
C17G C18G C19G 120.9(19) . .
C20G C19G C18G 114(2) . .
C20G C19G C14G 122.0(15) . .
C18G C19G C14G 124.1(18) . .
C15G C20G C19G 122.8(15) . .
C17G C21G C26G 110.4(12) . .
C27G C22G C23G 119(2) . .
C24G C23G C22G 119.0(16) . .
C25G C24G C23G 118.7(16) . .
C25G C24G C28G 122.8(17) . .
C23G C24G C28G 118.4(13) . .
O4G C25G C24G 119.2(17) . .
O4G C25G C26G 119.9(15) . .
C24G C25G C26G 120.8(19) . .
C27G C26G C25G 120.7(18) . .
C27G C26G C21G 124(2) . .
C25G C26G C21G 114(2) . .
C26G C27G C22G 122(2) . .
C5G C28G C24G 112.5(10) . .
O3N N1N O2N 115.5(13) . .
O3N N1N O4N 119.7(12) . .
O2N N1N O4N 124.8(12) . .
O7N N5N O8N 119.4(15) . .
O7N N5N O6N 123.0(15) . .
O8N N5N O6N 117.5(13) . .
O10N N9N O12N 121.2(10) . .
O10N N9N O11N 116.9(9) . .
O12N N9N O11N 121.8(10) . .
O16N N13N O15N 117.5(11) . .
O16N N13N O14N 117.9(11) . .
O15N N13N O14N 124.6(10) . .
O18N N17N O20N 119.7(16) . .
O18N N17N O19N 115.6(15) . .
O20N N17N O19N 124.5(16) . .
N17N O18N O20N 29.4(8) . .
N17N O20N O18N 30.9(9) . .
O20M N17M O18M 125.3(19) . .
O20M N17M O19M 117.0(18) . .
O18M N17M O19M 117.5(18) . .
O24N N21N O22N 131.7(17) . .
O24N N21N O23N 115.2(16) . .
O22N N21N O23N 113.0(16) . .
O26N N25N O27N 121(2) . .
O26N N25N O28N 125.8(19) . .
O27N N25N O28N 112.5(19) . .
O30N N29N O31N 129(2) . .
O30N N29N O32N 90(2) . .
O31N N29N O32N 124(2) . .
O35N N33N O36N 114(2) . .
O35N N33N O34N 124(2) . .
O36N N33N O34N 121(2) . .
O39N N37N O38N 125(3) . .
O39N N37N O40N 111(3) . .
O38N N37N O40N 122(3) . .
O42N N41N O43N 20.8(17) . 3_576
O42N N41N N41N 73.7(18) . 3_576
O43N N41N N41N 64.3(18) 3_576 3_576
O42N N41N O44N 118.7(17) . .
O43N N41N O44N 125(3) 3_576 .
N41N N41N O44N 166(3) 3_576 .
O42N N41N O43N 118.7(19) . .
O43N N41N O43N 112(2) 3_576 .
N41N N41N O43N 47.9(15) 3_576 .
O44N N41N O43N 121.9(19) . .
O42N N41N O42N 126.8(16) . 3_576
O43N N41N O42N 115(2) 3_576 3_576
N41N N41N O42N 53.2(14) 3_576 3_576
O44N N41N O42N 114.2(18) . 3_576
O43N N41N O42N 16.2(14) . 3_576
O43N O42N N41N 49(3) 3_576 .
O43N O42N N41N 46(4) 3_576 3_576
N41N O42N N41N 53.2(16) . 3_576
O42N O43N N41N 110(4) 3_576 3_576
O42N O43N N41N 118(5) 3_576 .
N41N O43N N41N 68(2) 3_576 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N12 2.022(8) .
Pd1 N2B 2.031(7) .
Pd1 N1C 2.037(7) .
Pd1 N11 2.041(7) .
Pd2 N22 2.012(8) .
Pd2 N21 2.024(8) .
Pd2 N3B 2.030(8) .
Pd2 N3A 2.032(7) .
Pd3 N31 2.016(9) .
Pd3 N32 2.031(8) .
Pd3 N2A 2.040(8) .
Pd3 N2D 2.042(9) .
Pd4 N1D 2.006(8) .
Pd4 N41 2.014(9) .
Pd4 N2C 2.021(8) .
Pd4 N42 2.034(8) .
Pd5 N52 2.007(9) .
Pd5 N51 2.017(9) .
Pd5 N3C 2.036(8) .
Pd5 N3D 2.048(8) .
Pd6 N62 2.004(10) .
Pd6 N61 2.026(9) .
Pd6 N1A 2.026(8) .
Pd6 N1B 2.049(8) .
C1A N1A 1.339(14) .
C1A C2A 1.382(15) .
C2A C3A 1.393(15) .
C3A C4A 1.356(14) .
C4A C5A 1.404(12) .
C4A C16A 1.464(14) .
C5A N1A 1.343(12) .
C6A N2A 1.328(12) .
C6A C7A 1.380(15) .
C7A C8A 1.410(14) .
C8A C9A 1.374(13) .
C9A C10A 1.442(14) .
C9A C17A 1.474(12) .
C10A N2A 1.345(11) .
C11A C12A 1.307(15) .
C11A N3A 1.369(14) .
C12A C13A 1.413(16) .
C13A C14A 1.384(15) .
C14A C15A 1.373(13) .
C14A C18A 1.485(13) .
C15A N3A 1.345(12) .
C16A N5A 1.335(12) .
C16A N4A 1.346(11) .
C17A N6A 1.309(12) .
C17A N4A 1.364(12) .
C18A N6A 1.316(11) .
C18A N5A 1.347(12) .
C1B N1B 1.334(13) .
C1B C2B 1.365(16) .
C2B C3B 1.368(16) .
C3B C4B 1.362(13) .
C4B C5B 1.387(12) .
C4B C16B 1.470(13) .
C5B N1B 1.312(11) .
C6B N2B 1.351(11) .
C6B C7B 1.403(12) .
C7B C8B 1.387(12) .
C8B C9B 1.377(12) .
C9B C10B 1.399(12) .
C9B C17B 1.481(11) .
C10B N2B 1.341(10) .
C11B N3B 1.338(11) .
C11B C12B 1.395(13) .
C12B C13B 1.430(13) .
C12B C18B 1.462(12) .
C13B C14B 1.370(14) .
C14B C15B 1.399(15) .
C15B N3B 1.346(13) .
C16B N5B 1.346(11) .
C16B N4B 1.355(11) .
C17B N6B 1.321(11) .
C17B N4B 1.346(11) .
C18B N5B 1.330(11) .
C18B N6B 1.343(11) .
C1C C2C 1.373(14) .
C1C N2C 1.369(13) .
C2C C3C 1.416(13) .
C3C C4C 1.345(13) .
C4C C5C 1.394(13) .
C4C C16C 1.494(12) .
C5C N2C 1.330(11) .
C6C N1C 1.358(11) .
C6C C7C 1.378(12) .
C7C C8C 1.406(12) .
C8C C9C 1.363(12) .
C9C C10C 1.406(12) .
C9C C17C 1.497(12) .
C10C N1C 1.323(10) .
C11C N3C 1.344(13) .
C11C C12C 1.361(14) .
C12C C13C 1.378(14) .
C13C C14C 1.407(14) .
C14C C15C 1.419(12) .
C14C C18C 1.462(12) .
C15C N3C 1.350(11) .
C16C N5C 1.313(11) .
C16C N4C 1.351(11) .
C17C N6C 1.330(11) .
C17C N4C 1.335(11) .
C18C N6C 1.317(10) .
C18C N5C 1.351(11) .
C1D N1D 1.340(14) .
C1D C2D 1.360(19) .
C2D C3D 1.367(18) .
C3D C4D 1.426(14) .
C4D C5D 1.348(14) .
C4D C16D 1.479(13) .
C5D N1D 1.358(11) .
C6D N2D 1.365(14) .
C6D C7D 1.363(17) .
C7D C8D 1.404(16) .
C8D C9D 1.394(14) .
C9D C10D 1.357(13) .
C9D C17D 1.503(13) .
C10D N2D 1.359(12) .
C11D N3D 1.331(11) .
C11D C12D 1.415(13) .
C12D C13D 1.399(13) .
C12D C18D 1.481(12) .
C13D C14D 1.369(13) .
C14D C15D 1.412(14) .
C15D N3D 1.313(12) .
C16D N5D 1.303(11) .
C16D N4D 1.351(12) .
C17D N4D 1.323(12) .
C17D N6D 1.347(12) .
C18D N6D 1.300(11) .
C18D N5D 1.376(11) .
N11 C11 1.450(13) .
N12 C12 1.442(13) .
N21 C21 1.473(16) .
N22 C22 1.520(14) .
N31 C31 1.447(15) .
N32 C32 1.501(13) .
N41 C41 1.477(15) .
N42 C42 1.447(16) .
N51 C51 1.418(18) .
N52 C52 1.438(17) .
N61 C61 1.430(19) .
N62 C62 1.430(19) .
C61 C62 1.31(3) .
C11 C12 1.505(14) .
C21 C22 1.532(17) .
C31 C32 1.528(16) .
C41 C42 1.51(2) .
C51 C52 1.43(2) .
O1G C4G 1.411(14) .
O2G C11G 1.390(17) .
O3G C18G 1.39(2) .
O4G C25G 1.35(2) .
C1G C6G 1.357(15) .
C1G C2G 1.404(15) .
C2G C3G 1.346(17) .
C3G C4G 1.393(19) .
C3G C7G 1.533(17) .
C4G C5G 1.439(18) .
C5G C6G 1.379(15) .
C5G C28G 1.496(18) .
C7G C12G 1.597(19) .
C8G C13G 1.353(16) .
C8G C9G 1.402(18) .
C9G C10G 1.358(18) .
C10G C11G 1.355(19) .
C10G C14G 1.56(2) .
C11G C12G 1.33(2) .
C12G C13G 1.424(19) .
C14G C19G 1.51(3) .
C15G C20G 1.32(2) .
C15G C16G 1.372(18) .
C16G C17G 1.30(3) .
C17G C18G 1.42(3) .
C17G C21G 1.51(2) .
C18G C19G 1.46(2) .
C19G C20G 1.44(2) .
C21G C26G 1.60(2) .
C22G C27G 1.40(3) .
C22G C23G 1.48(2) .
C23G C24G 1.38(2) .
C24G C25G 1.369(19) .
C24G C28G 1.555(19) .
C25G C26G 1.48(2) .
C26G C27G 1.26(3) .
N1N O3N 1.186(12) .
N1N O2N 1.212(12) .
N1N O4N 1.219(11) .
N5N O7N 1.143(15) .
N5N O8N 1.304(16) .
N5N O6N 1.348(15) .
N9N O10N 1.203(10) .
N9N O12N 1.218(12) .
N9N O11N 1.266(12) .
N13N O16N 1.210(14) .
N13N O15N 1.233(11) .
N13N O14N 1.249(11) .
N17N O18N 1.254(16) .
N17N O20N 1.202(14) .
N17N O19N 1.227(14) .
O18N O20N 2.124(18) .
N17M O20M 1.223(16) .
N17M O18M 1.252(16) .
N17M O19M 1.231(15) .
N21N O24N 1.109(15) .
N21N O22N 1.136(15) .
N21N O23N 1.317(16) .
N25N O26N 1.167(18) .
N25N O27N 1.211(18) .
N25N O28N 1.315(18) .
N29N O30N 1.29(2) .
N29N O31N 1.32(3) .
N29N O32N 1.40(3) .
N33N O35N 1.199(16) .
N33N O36N 1.229(16) .
N33N O34N 1.263(16) .
N37N O39N 1.16(4) .
N37N O38N 1.28(4) .
N37N O40N 1.24(3) .
N41N O42N 1.232(17) .
N41N O43N 0.99(2) 3_576
N41N N41N 1.23(4) 3_576
N41N O44N 1.214(15) .
N41N O43N 1.200(15) .
N41N O42N 1.48(3) 3_576
O42N O43N 0.47(3) 3_576
O42N N41N 1.48(3) 3_576
O43N O42N 0.47(3) 3_576
O43N N41N 0.99(2) 3_576
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1A C1A C2A C3A 0.9(18) . .
C1A C2A C3A C4A -1.3(17) . .
C2A C3A C4A C5A 0.5(15) . .
C2A C3A C4A C16A 175.5(10) . .
C3A C4A C5A N1A 0.7(14) . .
C16A C4A C5A N1A -174.5(8) . .
N2A C6A C7A C8A -0.1(18) . .
C6A C7A C8A C9A 2.0(17) . .
C7A C8A C9A C10A -3.2(15) . .
C7A C8A C9A C17A 175.7(10) . .
C8A C9A C10A N2A 2.7(14) . .
C17A C9A C10A N2A -176.4(8) . .
N3A C11A C12A C13A 3(2) . .
C11A C12A C13A C14A -2(2) . .
C12A C13A C14A C15A 1.9(18) . .
C12A C13A C14A C18A -179.5(12) . .
C13A C14A C15A N3A -2.6(15) . .
C18A C14A C15A N3A 178.8(9) . .
C3A C4A C16A N5A 172.9(9) . .
C5A C4A C16A N5A -12.1(13) . .
C3A C4A C16A N4A -7.9(14) . .
C5A C4A C16A N4A 167.2(8) . .
C8A C9A C17A N6A -163.1(10) . .
C10A C9A C17A N6A 15.9(13) . .
C8A C9A C17A N4A 13.6(14) . .
C10A C9A C17A N4A -167.4(8) . .
C15A C14A C18A N6A -163.1(9) . .
C13A C14A C18A N6A 18.3(15) . .
C15A C14A C18A N5A 16.0(14) . .
C13A C14A C18A N5A -162.6(10) . .
N1B C1B C2B C3B 1(2) . .
C1B C2B C3B C4B -2(2) . .
C2B C3B C4B C5B 3.0(17) . .
C2B C3B C4B C16B -178.7(11) . .
C3B C4B C5B N1B -2.6(14) . .
C16B C4B C5B N1B 179.1(8) . .
N2B C6B C7B C8B 0.1(13) . .
C6B C7B C8B C9B -0.4(12) . .
C7B C8B C9B C10B 0.2(12) . .
C7B C8B C9B C17B -178.2(8) . .
C8B C9B C10B N2B 0.2(12) . .
C17B C9B C10B N2B 178.7(7) . .
N3B C11B C12B C13B 0.6(15) . .
N3B C11B C12B C18B -177.1(8) . .
C11B C12B C13B C14B 0.7(15) . .
C18B C12B C13B C14B 178.5(10) . .
C12B C13B C14B C15B -1.4(17) . .
C13B C14B C15B N3B 0.8(17) . .
C3B C4B C16B N5B -178.1(10) . .
C5B C4B C16B N5B 0.1(13) . .
C3B C4B C16B N4B 7.1(14) . .
C5B C4B C16B N4B -174.7(8) . .
C8B C9B C17B N6B 170.6(8) . .
C10B C9B C17B N6B -7.9(11) . .
C8B C9B C17B N4B -10.1(12) . .
C10B C9B C17B N4B 171.4(7) . .
C11B C12B C18B N5B 3.3(13) . .
C13B C12B C18B N5B -174.4(9) . .
C11B C12B C18B N6B -178.7(8) . .
C13B C12B C18B N6B 3.6(14) . .
N2C C1C C2C C3C 1.7(17) . .
C1C C2C C3C C4C -2.9(17) . .
C2C C3C C4C C5C 0.8(16) . .
C2C C3C C4C C16C -176.3(10) . .
C3C C4C C5C N2C 2.6(15) . .
C16C C4C C5C N2C 179.8(9) . .
N1C C6C C7C C8C 1.3(14) . .
C6C C7C C8C C9C -1.1(13) . .
C7C C8C C9C C10C -0.1(13) . .
C7C C8C C9C C17C 179.0(8) . .
C8C C9C C10C N1C 1.0(13) . .
C17C C9C C10C N1C -178.1(7) . .
N3C C11C C12C C13C 2(2) . .
C11C C12C C13C C14C -1.9(19) . .
C12C C13C C14C C15C 1.6(16) . .
C12C C13C C14C C18C 179.9(10) . .
C13C C14C C15C N3C -1.5(14) . .
C18C C14C C15C N3C -179.9(8) . .
C3C C4C C16C N5C 159.3(10) . .
C5C C4C C16C N5C -17.8(13) . .
C3C C4C C16C N4C -19.4(14) . .
C5C C4C C16C N4C 163.5(8) . .
C8C C9C C17C N6C -169.2(8) . .
C10C C9C C17C N6C 9.9(11) . .
C8C C9C C17C N4C 9.1(12) . .
C10C C9C C17C N4C -171.8(8) . .
C13C C14C C18C N6C 11.0(13) . .
C15C C14C C18C N6C -170.7(8) . .
C13C C14C C18C N5C -167.6(9) . .
C15C C14C C18C N5C 10.7(13) . .
N1D C1D C2D C3D 5(3) . .
C1D C2D C3D C4D -10(3) . .
C2D C3D C4D C5D 10(2) . .
C2D C3D C4D C16D -173.2(14) . .
C3D C4D C5D N1D -5.1(17) . .
C16D C4D C5D N1D 177.7(9) . .
N2D C6D C7D C8D -4(3) . .
C6D C7D C8D C9D 2(2) . .
C7D C8D C9D C10D -1.4(19) . .
C7D C8D C9D C17D 178.1(12) . .
C8D C9D C10D N2D 1.9(17) . .
C17D C9D C10D N2D -177.5(10) . .
N3D C11D C12D C13D -0.2(13) . .
N3D C11D C12D C18D -178.3(8) . .
C11D C12D C13D C14D -0.8(15) . .
C18D C12D C13D C14D 177.2(9) . .
C12D C13D C14D C15D 0.1(15) . .
C13D C14D C15D N3D 1.9(16) . .
C5D C4D C16D N5D 5.4(14) . .
C3D C4D C16D N5D -171.8(11) . .
C5D C4D C16D N4D -175.6(9) . .
C3D C4D C16D N4D 7.2(15) . .
C10D C9D C17D N4D 171.3(10) . .
C8D C9D C17D N4D -8.2(15) . .
C10D C9D C17D N6D -7.4(14) . .
C8D C9D C17D N6D 173.1(10) . .
C13D C12D C18D N6D 2.7(13) . .
C11D C12D C18D N6D -179.3(8) . .
C13D C12D C18D N5D -176.0(8) . .
C11D C12D C18D N5D 2.0(12) . .
C4A C5A N1A C1A -1.1(14) . .
C4A C5A N1A Pd6 178.2(7) . .
C2A C1A N1A C5A 0.3(16) . .
C2A C1A N1A Pd6 -179.0(9) . .
N62 Pd6 N1A C5A -91.1(8) . .
N61 Pd6 N1A C5A -95(6) . .
N1B Pd6 N1A C5A 88.0(7) . .
N62 Pd6 N1A C1A 88.2(9) . .
N61 Pd6 N1A C1A 84(7) . .
N1B Pd6 N1A C1A -92.6(8) . .
C7A C6A N2A C10A -0.5(16) . .
C7A C6A N2A Pd3 179.6(9) . .
C9A C10A N2A C6A -0.7(14) . .
C9A C10A N2A Pd3 179.1(6) . .
N31 Pd3 N2A C6A -103(7) . .
N32 Pd3 N2A C6A -116.8(8) . .
N2D Pd3 N2A C6A 68.2(8) . .
N31 Pd3 N2A C10A 77(7) . .
N32 Pd3 N2A C10A 63.3(7) . .
N2D Pd3 N2A C10A -111.6(7) . .
C14A C15A N3A C11A 3.3(15) . .
C14A C15A N3A Pd2 -177.4(7) . .
C12A C11A N3A C15A -3.5(19) . .
C12A C11A N3A Pd2 177.2(12) . .
N22 Pd2 N3A C15A 71.4(7) . .
N21 Pd2 N3A C15A 90(7) . .
N3B Pd2 N3A C15A -104.2(7) . .
N22 Pd2 N3A C11A -109.3(9) . .
N21 Pd2 N3A C11A -91(7) . .
N3B Pd2 N3A C11A 75.2(9) . .
N5A C16A N4A C17A 1.3(13) . .
C4A C16A N4A C17A -177.9(8) . .
N6A C17A N4A C16A 0.2(14) . .
C9A C17A N4A C16A -176.2(8) . .
N4A C16A N5A C18A -2.3(13) . .
C4A C16A N5A C18A 177.0(8) . .
N6A C18A N5A C16A 1.9(14) . .
C14A C18A N5A C16A -177.1(8) . .
N4A C17A N6A C18A -0.6(14) . .
C9A C17A N6A C18A 175.7(8) . .
N5A C18A N6A C17A -0.6(14) . .
C14A C18A N6A C17A 178.4(9) . .
C4B C5B N1B C1B 1.5(14) . .
C4B C5B N1B Pd6 179.7(7) . .
C2B C1B N1B C5B -0.8(17) . .
C2B C1B N1B Pd6 -179.0(10) . .
N62 Pd6 N1B C5B 74(10) . .
N61 Pd6 N1B C5B 90.5(8) . .
N1A Pd6 N1B C5B -89.7(7) . .
N62 Pd6 N1B C1B -108(10) . .
N61 Pd6 N1B C1B -91.3(9) . .
N1A Pd6 N1B C1B 88.4(8) . .
C9B C10B N2B C6B -0.5(11) . .
C9B C10B N2B Pd1 178.9(6) . .
C7B C6B N2B C10B 0.3(12) . .
C7B C6B N2B Pd1 -179.0(6) . .
N12 Pd1 N2B C10B -63(4) . .
N1C Pd1 N2B C10B 105.6(6) . .
N11 Pd1 N2B C10B -75.1(6) . .
N12 Pd1 N2B C6B 116(4) . .
N1C Pd1 N2B C6B -75.0(6) . .
N11 Pd1 N2B C6B 104.3(7) . .
C12B C11B N3B C15B -1.3(14) . .
C12B C11B N3B Pd2 179.9(7) . .
C14B C15B N3B C11B 0.6(15) . .
C14B C15B N3B Pd2 179.3(8) . .
N22 Pd2 N3B C11B -18(4) . .
N21 Pd2 N3B C11B -96.4(7) . .
N3A Pd2 N3B C11B 84.3(7) . .
N22 Pd2 N3B C15B 163(4) . .
N21 Pd2 N3B C15B 84.9(8) . .
N3A Pd2 N3B C15B -94.4(8) . .
N6B C17B N4B C16B -5.0(12) . .
C9B C17B N4B C16B 175.8(7) . .
N5B C16B N4B C17B 5.3(12) . .
C4B C16B N4B C17B 179.8(7) . .
N6B C18B N5B C16B -3.3(13) . .
C12B C18B N5B C16B 174.6(8) . .
N4B C16B N5B C18B -1.5(13) . .
C4B C16B N5B C18B -175.8(8) . .
N4B C17B N6B C18B 0.9(12) . .
C9B C17B N6B C18B -179.9(7) . .
N5B C18B N6B C17B 3.6(13) . .
C12B C18B N6B C17B -174.3(8) . .
C9C C10C N1C C6C -0.8(12) . .
C9C C10C N1C Pd1 -179.6(6) . .
C7C C6C N1C C10C -0.4(13) . .
C7C C6C N1C Pd1 178.4(7) . .
N12 Pd1 N1C C10C 73.7(7) . .
N2B Pd1 N1C C10C -105.5(6) . .
N11 Pd1 N1C C10C 84(4) . .
N12 Pd1 N1C C6C -105.1(7) . .
N2B Pd1 N1C C6C 75.7(7) . .
N11 Pd1 N1C C6C -94(4) . .
C4C C5C N2C C1C -3.8(14) . .
C4C C5C N2C Pd4 -177.4(7) . .
C2C C1C N2C C5C 1.6(16) . .
C2C C1C N2C Pd4 175.1(9) . .
N1D Pd4 N2C C5C 96.9(8) . .
N41 Pd4 N2C C5C -89.7(8) . .
N42 Pd4 N2C C5C -39(5) . .
N1D Pd4 N2C C1C -76.5(8) . .
N41 Pd4 N2C C1C 96.9(8) . .
N42 Pd4 N2C C1C 148(4) . .
C12C C11C N3C C15C -2.0(18) . .
C12C C11C N3C Pd5 174.4(10) . .
C14C C15C N3C C11C 1.6(14) . .
C14C C15C N3C Pd5 -174.7(7) . .
N52 Pd5 N3C C11C -60(6) . .
N51 Pd5 N3C C11C -90.8(9) . .
N3D Pd5 N3C C11C 86.8(8) . .
N52 Pd5 N3C C15C 116(6) . .
N51 Pd5 N3C C15C 85.5(8) . .
N3D Pd5 N3C C15C -96.9(7) . .
N6C C17C N4C C16C 1.3(12) . .
C9C C17C N4C C16C -176.9(7) . .
N5C C16C N4C C17C -1.1(13) . .
C4C C16C N4C C17C 177.5(8) . .
N4C C16C N5C C18C 1.2(13) . .
C4C C16C N5C C18C -177.3(8) . .
N6C C18C N5C C16C -1.5(13) . .
C14C C18C N5C C16C 177.0(8) . .
N5C C18C N6C C17C 1.7(13) . .
C14C C18C N6C C17C -176.8(8) . .
N4C C17C N6C C18C -1.6(12) . .
C9C C17C N6C C18C 176.6(7) . .
C2D C1D N1D C5D 0(2) . .
C2D C1D N1D Pd4 -179.2(15) . .
C4D C5D N1D C1D 0.2(16) . .
C4D C5D N1D Pd4 179.2(8) . .
N41 Pd4 N1D C1D -26(3) . .
N2C Pd4 N1D C1D 89.6(11) . .
N42 Pd4 N1D C1D -93.7(11) . .
N41 Pd4 N1D C5D 155(3) . .
N2C Pd4 N1D C5D -89.4(8) . .
N42 Pd4 N1D C5D 87.4(8) . .
C7D C6D N2D C10D 4(2) . .
C7D C6D N2D Pd3 -177.7(12) . .
C9D C10D N2D C6D -3.2(17) . .
C9D C10D N2D Pd3 178.5(8) . .
N31 Pd3 N2D C6D 98.5(11) . .
N32 Pd3 N2D C6D 152(3) . .
N2A Pd3 N2D C6D -81.0(11) . .
N31 Pd3 N2D C10D -83.3(8) . .
N32 Pd3 N2D C10D -29(4) . .
N2A Pd3 N2D C10D 97.2(8) . .
C14D C15D N3D C11D -3.0(15) . .
C14D C15D N3D Pd5 -179.4(8) . .
C12D C11D N3D C15D 2.1(13) . .
C12D C11D N3D Pd5 178.4(6) . .
N52 Pd5 N3D C15D 77.7(8) . .
N51 Pd5 N3D C15D 37(7) . .
N3C Pd5 N3D C15D -99.9(8) . .
N52 Pd5 N3D C11D -98.6(8) . .
N51 Pd5 N3D C11D -139(7) . .
N3C Pd5 N3D C11D 83.7(7) . .
N6D C17D N4D C16D -1.4(14) . .
C9D C17D N4D C16D 180.0(8) . .
N5D C16D N4D C17D 1.1(13) . .
C4D C16D N4D C17D -177.8(8) . .
N4D C16D N5D C18D 0.9(13) . .
C4D C16D N5D C18D 179.9(8) . .
N6D C18D N5D C16D -3.2(13) . .
C12D C18D N5D C16D 175.4(8) . .
N5D C18D N6D C17D 2.9(13) . .
C12D C18D N6D C17D -175.6(8) . .
N4D C17D N6D C18D -0.5(14) . .
C9D C17D N6D C18D 178.2(8) . .
N12 Pd1 N11 C11 14.6(6) . .
N2B Pd1 N11 C11 -166.3(6) . .
N1C Pd1 N11 C11 4(4) . .
N2B Pd1 N12 C12 2(5) . .
N1C Pd1 N12 C12 -166.6(7) . .
N11 Pd1 N12 C12 14.1(7) . .
N22 Pd2 N21 C21 -16.6(8) . .
N3B Pd2 N21 C21 158.9(7) . .
N3A Pd2 N21 C21 -35(8) . .
N21 Pd2 N22 C22 -15.8(8) . .
N3B Pd2 N22 C22 -94(4) . .
N3A Pd2 N22 C22 163.2(8) . .
N32 Pd3 N31 C31 -14.5(8) . .
N2A Pd3 N31 C31 -28(7) . .
N2D Pd3 N31 C31 160.4(8) . .
N31 Pd3 N32 C32 -15.2(6) . .
N2A Pd3 N32 C32 164.1(6) . .
N2D Pd3 N32 C32 -70(3) . .
N1D Pd4 N41 C41 -86(3) . .
N2C Pd4 N41 C41 158.9(8) . .
N42 Pd4 N41 C41 -17.5(8) . .
N1D Pd4 N42 C42 161.3(9) . .
N41 Pd4 N42 C42 -12.0(9) . .
N2C Pd4 N42 C42 -63(5) . .
N52 Pd5 N51 C51 -16.1(13) . .
N3C Pd5 N51 C51 161.7(13) . .
N3D Pd5 N51 C51 25(8) . .
N51 Pd5 N52 C52 -4.2(12) . .
N3C Pd5 N52 C52 -35(7) . .
N3D Pd5 N52 C52 178.1(12) . .
N62 Pd6 N61 C61 -4.0(13) . .
N1A Pd6 N61 C61 0(7) . .
N1B Pd6 N61 C61 176.8(13) . .
N61 Pd6 N62 C62 -0.7(19) . .
N1A Pd6 N62 C62 179.7(19) . .
N1B Pd6 N62 C62 16(11) . .
Pd6 N61 C61 C62 9(3) . .
N61 C61 C62 N62 -10(5) . .
Pd6 N62 C62 C61 6(4) . .
Pd1 N11 C11 C12 -40.0(10) . .
Pd1 N12 C12 C11 -38.7(10) . .
N11 C11 C12 N12 52.4(12) . .
Pd2 N21 C21 C22 44.7(11) . .
Pd2 N22 C22 C21 44.3(13) . .
N21 C21 C22 N22 -58.7(13) . .
Pd3 N31 C31 C32 40.2(11) . .
Pd3 N32 C32 C31 40.4(10) . .
N31 C31 C32 N32 -52.7(12) . .
Pd4 N41 C41 C42 43.3(11) . .
Pd4 N42 C42 C41 37.9(13) . .
N41 C41 C42 N42 -54.0(13) . .
Pd5 N51 C51 C52 35(2) . .
N51 C51 C52 N52 -40(3) . .
Pd5 N52 C52 C51 24(2) . .
C6G C1G C2G C3G 0.8(18) . .
C1G C2G C3G C4G -1.6(18) . .
C1G C2G C3G C7G 178.3(11) . .
C2G C3G C4G O1G 179.4(11) . .
C7G C3G C4G O1G -0.5(19) . .
C2G C3G C4G C5G 2.6(19) . .
C7G C3G C4G C5G -177.3(11) . .
C3G C4G C5G C6G -2.5(18) . .
O1G C4G C5G C6G -179.5(10) . .
C3G C4G C5G C28G 178.3(12) . .
O1G C4G C5G C28G 1.4(18) . .
C2G C1G C6G C5G -0.9(18) . .
C4G C5G C6G C1G 1.7(17) . .
C28G C5G C6G C1G -179.2(11) . .
C2G C3G C7G C12G -91.5(17) . .
C4G C3G C7G C12G 88.4(15) . .
C13G C8G C9G C10G 0.1(17) . .
C8G C9G C10G C11G 0.4(19) . .
C8G C9G C10G C14G 173.6(12) . .
C9G C10G C11G C12G 2(2) . .
C14G C10G C11G C12G -171.4(14) . .
C9G C10G C11G O2G -177.7(12) . .
C14G C10G C11G O2G 9(2) . .
C10G C11G C12G C13G -4(2) . .
O2G C11G C12G C13G 175.3(11) . .
C10G C11G C12G C7G 178.0(12) . .
O2G C11G C12G C7G -2(2) . .
C3G C7G C12G C11G -88.5(17) . .
C3G C7G C12G C13G 93.8(15) . .
C9G C8G C13G C12G -2.6(16) . .
C11G C12G C13G C8G 4.6(17) . .
C7G C12G C13G C8G -177.4(10) . .
C9G C10G C14G C19G -87.8(17) . .
C11G C10G C14G C19G 85.2(17) . .
C20G C15G C16G C17G 3(2) . .
C15G C16G C17G C18G -3(3) . .
C15G C16G C17G C21G 177.4(14) . .
C16G C17G C18G O3G 178.9(12) . .
C21G C17G C18G O3G -2(2) . .
C16G C17G C18G C19G 3(2) . .
C21G C17G C18G C19G -177.5(11) . .
O3G C18G C19G C20G -179.0(10) . .
C17G C18G C19G C20G -2.8(19) . .
O3G C18G C19G C14G -0.2(18) . .
C17G C18G C19G C14G 176.0(14) . .
C10G C14G C19G C20G 83.4(17) . .
C10G C14G C19G C18G -95.4(15) . .
C16G C15G C20G C19G -3(2) . .
C18G C19G C20G C15G 2.7(18) . .
C14G C19G C20G C15G -176.1(13) . .
C16G C17G C21G C26G -78(2) . .
C18G C17G C21G C26G 103(2) . .
C27G C22G C23G C24G -2(2) . .
C22G C23G C24G C25G 0(2) . .
C22G C23G C24G C28G 176.8(12) . .
C23G C24G C25G O4G -177.4(12) . .
C28G C24G C25G O4G 6.2(19) . .
C23G C24G C25G C26G -0.1(19) . .
C28G C24G C25G C26G -176.5(11) . .
O4G C25G C26G C27G 179.5(17) . .
C24G C25G C26G C27G 2(2) . .
O4G C25G C26G C21G -8.3(18) . .
C24G C25G C26G C21G 174.5(11) . .
C17G C21G C26G C27G 81(3) . .
C17G C21G C26G C25G -91(2) . .
C25G C26G C27G C22G -5(3) . .
C21G C26G C27G C22G -175.9(14) . .
C23G C22G C27G C26G 5(3) . .
C6G C5G C28G C24G 88.0(14) . .
C4G C5G C28G C24G -92.9(15) . .
C25G C24G C28G C5G 85.7(15) . .
C23G C24G C28G C5G -90.7(15) . .
O19N N17N O18N O20N 174(3) . .
O19N N17N O20N O18N -173(3) . .
N41N N41N O42N O43N -60(5) 3_576 3_576
O44N N41N O42N O43N 113(6) . 3_576
O43N N41N O42N O43N -77(6) . 3_576
O42N N41N O42N O43N -60(5) 3_576 3_576
O43N N41N O42N N41N 60(5) 3_576 3_576
O44N N41N O42N N41N 173(4) . 3_576
O43N N41N O42N N41N -16.8(17) . 3_576
O42N N41N O42N N41N -0.007(5) 3_576 3_576
O42N N41N O43N O42N 124(4) . 3_576
O43N N41N O43N O42N 102(5) 3_576 3_576
N41N N41N O43N O42N 102(5) 3_576 3_576
O44N N41N O43N O42N -66(6) . 3_576
O42N N41N O43N N41N 22(2) . 3_576
O43N N41N O43N N41N -0.001(8) 3_576 3_576
O44N N41N O43N N41N -168(4) . 3_576
O42N N41N O43N N41N -102(5) 3_576 3_576
