#------------------------------------------------------------------------------
#$Date: 2020-12-04 04:13:19 +0200 (Fri, 04 Dec 2020) $
#$Revision: 259505 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/82/4518221.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_4518221
loop_
_publ_author_name
'Takeuchi, Katsuhiko'
'Kim, Kun-Woo'
'Kim, Yong-Joo'
'Fukaya, Norihisa'
'Sato, Kazuhiko'
'Choi, Jun-Chul'
_publ_section_title
;
 Synthesis and Structure of Multinuclear Pd(II) Complexes Bridged by
 Phosphide or Azide Ligands.
;
_journal_issue                   46
_journal_name_full               'ACS omega'
_journal_page_first              29706
_journal_page_last               29713
_journal_paper_doi               10.1021/acsomega.0c03317
_journal_volume                  5
_journal_year                    2020
_chemical_formula_moiety         'C32 H44 N24 P4 Pd4, 2(C7 H8)'
_chemical_formula_sum            'C46 H60 N24 P4 Pd4'
_chemical_formula_weight         1498.66
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.5646(2)
_cell_length_b                   13.30840(10)
_cell_length_c                   38.4626(3)
_cell_measurement_reflns_used    173476
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      30.9920
_cell_measurement_theta_min      2.1020
_cell_volume                     12062.15(17)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'CCD plate'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            171548
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.728
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.334
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_description       Block
_exptl_crystal_F_000             5984
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.160
_refine_diff_density_max         2.216
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_details
;
 Flack x determined using 9983 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.176(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1490
_refine_ls_number_reflns         21194
_refine_ls_number_restraints     1987
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0464P)²+43.8388P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.0973
_reflns_Friedel_coverage         0.968
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                21028
_reflns_number_total             21194
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao0c03317_si_007.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 4518217--4518222.cif.'
_cod_database_code               4518221
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.675
_shelx_estimated_absorpt_t_max   0.815
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.36991(3) 0.74166(5) 0.37347(2) 0.01570(16) Uani 1 1 d . . . . .
N1 N 0.3401(4) 0.7427(6) 0.4263(2) 0.0211(19) Uani 1 1 d . . . . .
N2 N 0.3598(3) 0.6755(6) 0.4445(2) 0.0221(16) Uani 1 1 d . . . . .
N3 N 0.3812(4) 0.6159(7) 0.4613(2) 0.034(2) Uani 1 1 d . . . . .
Pd2 Pd 0.26115(3) 0.79058(5) 0.44339(2) 0.01676(14) Uani 1 1 d . . . . .
N4 N 0.2259(3) 0.6773(6) 0.40923(19) 0.0207(16) Uani 1 1 d . . . . .
N5 N 0.1814(3) 0.6395(5) 0.41947(18) 0.0196(16) Uani 1 1 d . . . . .
N6 N 0.1408(4) 0.6035(6) 0.4297(2) 0.0294(19) Uani 1 1 d . . . . .
Pd3 Pd 0.24944(3) 0.63870(5) 0.35926(2) 0.01541(14) Uani 1 1 d . . . . .
N7 N 0.2302(3) 0.7889(6) 0.34276(19) 0.0204(16) Uani 1 1 d . . . . .
N8 N 0.2205(3) 0.8001(6) 0.3118(2) 0.0209(16) Uani 1 1 d . . . . .
N9 N 0.2117(4) 0.8077(7) 0.2829(2) 0.035(2) Uani 1 1 d . . . . .
Pd4 Pd 0.24591(3) 0.91402(5) 0.37202(2) 0.01744(14) Uani 1 1 d . . . . .
N10 N 0.3356(3) 0.8823(5) 0.36775(19) 0.0188(15) Uani 1 1 d . . . . .
N11 N 0.3678(3) 0.9557(6) 0.3700(2) 0.0256(17) Uani 1 1 d . . . . .
N12 N 0.3968(4) 1.0216(8) 0.3724(3) 0.050(3) Uani 1 1 d . . . . .
P1 P 0.40785(11) 0.74560(18) 0.32013(7) 0.0195(5) Uani 1 1 d . . . . .
C1 C 0.4191(4) 0.6247(8) 0.3005(3) 0.031(2) Uani 1 1 d . . . . .
H1 H 0.383367 0.586934 0.300464 0.046 Uiso 1 1 calc R U . . .
H1A H 0.447664 0.587537 0.313857 0.046 Uiso 1 1 calc R U . . .
H1B H 0.432350 0.633534 0.276577 0.046 Uiso 1 1 calc R U . . .
C2 C 0.3661(5) 0.8123(10) 0.2895(3) 0.038(3) Uani 1 1 d . . . . .
H2 H 0.354574 0.876973 0.299416 0.057 Uiso 1 1 calc R U . . .
H2A H 0.332242 0.772873 0.283713 0.057 Uiso 1 1 calc R U . . .
H2B H 0.388360 0.823963 0.268331 0.057 Uiso 1 1 calc R U . . .
C3 C 0.4759(4) 0.8055(7) 0.3200(2) 0.0221(18) Uani 1 1 d . . . . .
C4 C 0.4990(4) 0.8465(7) 0.3507(2) 0.026(2) Uani 1 1 d . . . . .
H4 H 0.478034 0.842504 0.371777 0.031 Uiso 1 1 calc R U . . .
C5 C 0.5516(4) 0.8924(8) 0.3508(3) 0.031(2) Uani 1 1 d . . . . .
H5 H 0.566468 0.919916 0.371681 0.037 Uiso 1 1 calc R U . . .
C6 C 0.5831(4) 0.8983(8) 0.3197(3) 0.036(2) Uani 1 1 d . . . . .
H6 H 0.619489 0.929122 0.319549 0.043 Uiso 1 1 calc R U . . .
C7 C 0.5608(4) 0.8593(8) 0.2899(3) 0.034(2) Uani 1 1 d . . . . .
H7 H 0.582201 0.863719 0.269047 0.041 Uiso 1 1 calc R U . . .
C8 C 0.5082(4) 0.8135(8) 0.2891(3) 0.031(2) Uani 1 1 d . . . . .
H8 H 0.493695 0.787465 0.267854 0.038 Uiso 1 1 calc R U . . .
N13 N 0.3968(3) 0.5990(6) 0.3811(2) 0.0256(18) Uani 1 1 d D . . . .
N14A N 0.4451(5) 0.5725(14) 0.3805(5) 0.026(3) Uani 0.73(3) 1 d D U P A 1
N15A N 0.4909(5) 0.5396(11) 0.3810(5) 0.049(5) Uani 0.73(3) 1 d D U P A 1
N14B N 0.4441(13) 0.584(5) 0.3903(15) 0.032(6) Uani 0.27(3) 1 d D U P A 2
N15B N 0.4866(13) 0.567(3) 0.4043(13) 0.044(7) Uani 0.27(3) 1 d D U P A 2
P2 P 0.30023(10) 0.90482(18) 0.47859(6) 0.0207(5) Uani 1 1 d . . . . .
C9 C 0.3622(4) 0.9587(8) 0.4600(3) 0.030(2) Uani 1 1 d . . . . .
H9 H 0.351447 1.002855 0.440674 0.045 Uiso 1 1 calc R U . . .
H9A H 0.387044 0.905176 0.451318 0.045 Uiso 1 1 calc R U . . .
H9B H 0.382409 0.997879 0.477666 0.045 Uiso 1 1 calc R U . . .
C10 C 0.2567(4) 1.0107(7) 0.4896(3) 0.027(2) Uani 1 1 d . . . . .
H10 H 0.278392 1.057076 0.504235 0.041 Uiso 1 1 calc R U . . .
H10A H 0.223075 0.987563 0.502209 0.041 Uiso 1 1 calc R U . . .
H11A H 0.244975 1.045201 0.468247 0.041 Uiso 1 1 calc R U . . .
C11A C 0.3267(9) 0.8458(19) 0.5185(5) 0.024(4) Uani 0.5 1 d G U P B 1
C12A C 0.3796(8) 0.7998(18) 0.5181(4) 0.026(4) Uani 0.5 1 d G U P B 1
H12A H 0.402520 0.802919 0.497850 0.032 Uiso 0.5 1 calc R U P B 1
C13A C 0.3990(6) 0.7492(14) 0.5474(5) 0.022(4) Uani 0.5 1 d G U P B 1
H13A H 0.435188 0.717737 0.547166 0.027 Uiso 0.5 1 calc R U P B 1
C14A C 0.3655(7) 0.7446(13) 0.5771(4) 0.025(4) Uani 0.5 1 d G U P B 1
H14A H 0.378731 0.710063 0.597143 0.031 Uiso 0.5 1 calc R U P B 1
C15A C 0.3125(7) 0.7907(15) 0.5775(5) 0.031(4) Uani 0.5 1 d G U P B 1
H15A H 0.289605 0.787572 0.597807 0.037 Uiso 0.5 1 calc R U P B 1
C16A C 0.2931(7) 0.8413(17) 0.5482(6) 0.031(4) Uani 0.5 1 d G U P B 1
H16A H 0.256936 0.872755 0.548492 0.037 Uiso 0.5 1 calc R U P B 1
C11B C 0.3183(10) 0.850(2) 0.5204(5) 0.029(5) Uani 0.5 1 d G U P B 2
C12B C 0.3663(9) 0.790(2) 0.5223(5) 0.032(5) Uani 0.5 1 d G U P B 2
H12B H 0.389484 0.780571 0.502329 0.038 Uiso 0.5 1 calc R U P B 2
C13B C 0.3804(7) 0.7429(15) 0.5534(5) 0.031(4) Uani 0.5 1 d G U P B 2
H13B H 0.413208 0.701643 0.554714 0.037 Uiso 0.5 1 calc R U P B 2
C14B C 0.3465(8) 0.7564(13) 0.5826(4) 0.026(4) Uani 0.5 1 d G U P B 2
H14B H 0.356093 0.724398 0.603855 0.031 Uiso 0.5 1 calc R U P B 2
C15B C 0.2984(8) 0.8168(14) 0.5807(5) 0.032(4) Uani 0.5 1 d G U P B 2
H15B H 0.275255 0.826080 0.600612 0.039 Uiso 0.5 1 calc R U P B 2
C16B C 0.2843(8) 0.8637(17) 0.5495(6) 0.032(4) Uani 0.5 1 d G U P B 2
H16B H 0.251530 0.905009 0.548227 0.038 Uiso 0.5 1 calc R U P B 2
N16 N 0.1819(3) 0.8258(6) 0.4593(2) 0.0255(17) Uani 1 1 d . . . . .
N17 N 0.1688(4) 0.8354(7) 0.4892(2) 0.034(2) Uani 1 1 d . . . . .
N18 N 0.1530(5) 0.8447(10) 0.5177(3) 0.056(3) Uani 1 1 d . . . . .
P3 P 0.26261(10) 0.47758(17) 0.37370(6) 0.0207(5) Uani 1 1 d . . . . .
C17 C 0.2866(5) 0.4585(8) 0.4175(3) 0.033(2) Uani 1 1 d . . . . .
H17 H 0.283999 0.386997 0.423410 0.050 Uiso 1 1 calc R U . . .
H17A H 0.262822 0.497456 0.433514 0.050 Uiso 1 1 calc R U . . .
H17B H 0.326135 0.480667 0.419629 0.050 Uiso 1 1 calc R U . . .
C18 C 0.3140(5) 0.4130(7) 0.3473(3) 0.034(2) Uani 1 1 d . . . . .
H18 H 0.350921 0.446265 0.349455 0.051 Uiso 1 1 calc R U . . .
H18A H 0.301800 0.414456 0.322915 0.051 Uiso 1 1 calc R U . . .
H18B H 0.317229 0.343114 0.355048 0.051 Uiso 1 1 calc R U . . .
C19 C 0.1964(4) 0.4101(6) 0.3686(3) 0.025(2) Uani 1 1 d . . . . .
C20 C 0.1643(6) 0.3851(10) 0.3976(4) 0.052(3) Uani 1 1 d . . . . .
H20 H 0.176948 0.403227 0.420260 0.062 Uiso 1 1 calc R U . . .
C21 C 0.1139(6) 0.3337(11) 0.3932(4) 0.064(4) Uani 1 1 d . . . . .
H21 H 0.092360 0.314614 0.413069 0.077 Uiso 1 1 calc R U . . .
C22 C 0.0948(6) 0.3102(10) 0.3615(5) 0.065(4) Uani 1 1 d . . . . .
H22 H 0.059465 0.276572 0.359162 0.078 Uiso 1 1 calc R U . . .
C23 C 0.1256(6) 0.3340(10) 0.3318(4) 0.057(4) Uani 1 1 d . . . . .
H23 H 0.112004 0.316317 0.309340 0.068 Uiso 1 1 calc R U . . .
C24 C 0.1772(5) 0.3847(8) 0.3357(3) 0.039(3) Uani 1 1 d . . . . .
H24 H 0.199083 0.401739 0.315812 0.046 Uiso 1 1 calc R U . . .
N19 N 0.2746(3) 0.6053(6) 0.3096(2) 0.0214(16) Uani 1 1 d . . . . .
N20 N 0.2401(4) 0.5764(6) 0.2896(2) 0.0259(18) Uani 1 1 d . . . . .
N21 N 0.2095(5) 0.5457(9) 0.2687(2) 0.049(3) Uani 1 1 d . . . . .
P4 P 0.15248(10) 0.94096(16) 0.37395(6) 0.0197(4) Uani 1 1 d . . . . .
C25 C 0.1309(4) 1.0414(8) 0.4026(3) 0.031(2) Uani 1 1 d . . . . .
H25 H 0.089397 1.044384 0.403506 0.046 Uiso 1 1 calc R U . . .
H25A H 0.145715 1.105411 0.393770 0.046 Uiso 1 1 calc R U . . .
H25B H 0.145951 1.029112 0.425929 0.046 Uiso 1 1 calc R U . . .
C26 C 0.1132(4) 0.8330(8) 0.3869(3) 0.027(2) Uani 1 1 d . . . . .
H26 H 0.072505 0.846104 0.384101 0.040 Uiso 1 1 calc R U . . .
H26A H 0.121242 0.817869 0.411381 0.040 Uiso 1 1 calc R U . . .
H26B H 0.124112 0.775521 0.372479 0.040 Uiso 1 1 calc R U . . .
C27A C 0.1227(11) 0.9750(19) 0.3319(6) 0.023(4) Uani 0.52(4) 1 d DG U P C 1
C28A C 0.0912(14) 0.9056(15) 0.3130(8) 0.025(4) Uani 0.52(4) 1 d DG U P C 1
H28A H 0.084689 0.840326 0.322155 0.030 Uiso 0.52(4) 1 calc R U P C 1
C29A C 0.0691(11) 0.9318(16) 0.2807(7) 0.032(4) Uani 0.52(4) 1 d DG U P C 1
H29A H 0.047564 0.884378 0.267826 0.039 Uiso 0.52(4) 1 calc R U P C 1
C30A C 0.0786(10) 1.0273(17) 0.2673(5) 0.038(5) Uani 0.52(4) 1 d DG U P C 1
H30A H 0.063516 1.045233 0.245286 0.046 Uiso 0.52(4) 1 calc R U P C 1
C31A C 0.1101(13) 1.0967(13) 0.2862(5) 0.044(5) Uani 0.52(4) 1 d DG U P C 1
H31A H 0.116593 1.162035 0.277075 0.052 Uiso 0.52(4) 1 calc R U P C 1
C32A C 0.1322(11) 1.0706(16) 0.3185(5) 0.040(5) Uani 0.52(4) 1 d DG U P C 1
H32A H 0.153718 1.117984 0.331403 0.048 Uiso 0.52(4) 1 calc R U P C 1
C27B C 0.1294(12) 0.974(2) 0.3304(6) 0.026(5) Uani 0.48(4) 1 d DG U P C 2
C28B C 0.0899(14) 0.916(2) 0.3126(9) 0.024(4) Uani 0.48(4) 1 d DG U P C 2
H28B H 0.073504 0.858531 0.323572 0.029 Uiso 0.48(4) 1 calc R U P C 2
C29B C 0.0744(12) 0.9408(19) 0.2789(8) 0.033(5) Uani 0.48(4) 1 d DG U P C 2
H29B H 0.047438 0.901038 0.266740 0.039 Uiso 0.48(4) 1 calc R U P C 2
C30B C 0.0984(11) 1.0243(18) 0.2629(5) 0.040(5) Uani 0.48(4) 1 d DG U P C 2
H30B H 0.087851 1.041508 0.239798 0.048 Uiso 0.48(4) 1 calc R U P C 2
C31B C 0.1379(13) 1.0824(16) 0.2806(5) 0.045(5) Uani 0.48(4) 1 d DG U P C 2
H31B H 0.154330 1.139473 0.269688 0.054 Uiso 0.48(4) 1 calc R U P C 2
C32B C 0.1534(11) 1.0572(18) 0.3144(5) 0.036(5) Uani 0.48(4) 1 d DG U P C 2
H32B H 0.180397 1.096968 0.326520 0.043 Uiso 0.48(4) 1 calc R U P C 2
N22 N 0.2644(3) 1.0357(6) 0.4014(2) 0.0243(17) Uani 1 1 d D . . . .
N23A N 0.260(3) 1.1185(19) 0.3920(13) 0.030(6) Uani 0.54(11) 1 d D U P D 1
N24A N 0.2562(16) 1.2039(14) 0.3832(13) 0.035(7) Uani 0.54(11) 1 d D U P D 1
N23B N 0.264(3) 1.113(2) 0.3866(15) 0.030(6) Uani 0.46(11) 1 d D U P D 2
N24B N 0.269(2) 1.193(3) 0.3724(16) 0.048(7) Uani 0.46(11) 1 d D U P D 2
Pd5 Pd 0.50467(3) 0.14502(5) 0.63587(2) 0.01544(14) Uani 1 1 d . . . . .
N25 N 0.5283(3) 0.1870(5) 0.58608(18) 0.0179(15) Uani 1 1 d . . . . .
N26 N 0.5730(3) 0.1488(6) 0.5763(2) 0.0247(17) Uani 1 1 d . . . . .
N27 N 0.6139(4) 0.1138(8) 0.5661(3) 0.042(2) Uani 1 1 d . . . . .
Pd6 Pd 0.49330(3) 0.29790(5) 0.55185(2) 0.01723(14) Uani 1 1 d . . . . .
N28 N 0.4146(4) 0.2460(5) 0.5673(2) 0.0166(17) Uani 1 1 d . . . . .
N29 N 0.3957(3) 0.1803(6) 0.5482(2) 0.0279(18) Uani 1 1 d . . . . .
N30 N 0.3761(4) 0.1171(8) 0.5312(2) 0.039(2) Uani 1 1 d . . . . .
Pd7 Pd 0.38187(3) 0.24441(5) 0.61892(2) 0.01739(17) Uani 1 1 d . . . . .
N31 N 0.4150(3) 0.3857(6) 0.6252(2) 0.0238(17) Uani 1 1 d . . . . .
N32 N 0.3822(4) 0.4561(7) 0.6244(2) 0.032(2) Uani 1 1 d . . . . .
N33 N 0.3536(4) 0.5256(7) 0.6248(3) 0.047(3) Uani 1 1 d . . . . .
Pd8 Pd 0.50433(3) 0.42100(5) 0.62226(2) 0.01851(15) Uani 1 1 d . . . . .
N34 N 0.5205(3) 0.2965(6) 0.65249(19) 0.0227(16) Uani 1 1 d . . . . .
N35 N 0.5255(3) 0.3104(5) 0.6837(2) 0.0202(16) Uani 1 1 d . . . . .
N36 N 0.5320(4) 0.3203(7) 0.7130(2) 0.0315(19) Uani 1 1 d . . . . .
P5 P 0.49329(10) -0.01549(17) 0.62074(7) 0.0213(5) Uani 1 1 d . . . . .
C33 C 0.4386(5) -0.0795(8) 0.6449(3) 0.034(2) Uani 1 1 d . . . . .
H33 H 0.402221 -0.045209 0.641294 0.050 Uiso 1 1 calc R U . . .
H33A H 0.448113 -0.078905 0.669662 0.050 Uiso 1 1 calc R U . . .
H33B H 0.435625 -0.149080 0.636752 0.050 Uiso 1 1 calc R U . . .
C34 C 0.4734(5) -0.0350(7) 0.5761(3) 0.030(2) Uani 1 1 d . . . . .
H34 H 0.499332 0.002192 0.560922 0.045 Uiso 1 1 calc R U . . .
H34A H 0.434510 -0.010951 0.572468 0.045 Uiso 1 1 calc R U . . .
H34B H 0.475411 -0.106800 0.570628 0.045 Uiso 1 1 calc R U . . .
C35A C 0.5571(4) -0.0863(7) 0.6290(2) 0.023(3) Uani 0.63(3) 1 d G U P E 1
C36A C 0.5671(6) -0.1228(12) 0.6623(2) 0.028(4) Uani 0.63(3) 1 d G U P E 1
H36A H 0.540428 -0.110564 0.680359 0.033 Uiso 0.63(3) 1 calc R U P E 1
C37A C 0.6162(7) -0.1771(12) 0.6693(3) 0.039(4) Uani 0.63(3) 1 d G U P E 1
H37A H 0.623060 -0.202032 0.692050 0.047 Uiso 0.63(3) 1 calc R U P E 1
C38A C 0.6553(5) -0.1950(11) 0.6429(5) 0.043(4) Uani 0.63(3) 1 d G U P E 1
H38A H 0.688833 -0.232108 0.647675 0.052 Uiso 0.63(3) 1 calc R U P E 1
C39A C 0.6453(5) -0.1585(13) 0.6096(5) 0.039(4) Uani 0.63(3) 1 d G U P E 1
H39A H 0.671975 -0.170718 0.591609 0.046 Uiso 0.63(3) 1 calc R U P E 1
C40A C 0.5962(5) -0.1042(10) 0.6027(3) 0.030(4) Uani 0.63(3) 1 d G U P E 1
H40A H 0.589342 -0.079250 0.579917 0.036 Uiso 0.63(3) 1 calc R U P E 1
C35B C 0.5632(4) -0.0782(6) 0.6247(3) 0.024(5) Uani 0.37(3) 1 d G U P E 2
C36B C 0.5836(6) -0.0978(10) 0.6579(3) 0.024(5) Uani 0.37(3) 1 d G U P E 2
H36B H 0.563443 -0.074118 0.677691 0.029 Uiso 0.37(3) 1 calc R U P E 2
C37B C 0.6335(9) -0.1520(16) 0.6622(5) 0.033(5) Uani 0.37(3) 1 d G U P E 2
H37B H 0.647475 -0.165447 0.684949 0.040 Uiso 0.37(3) 1 calc R U P E 2
C38B C 0.6631(9) -0.1866(16) 0.6333(5) 0.038(5) Uani 0.37(3) 1 d G U P E 2
H38B H 0.697177 -0.223674 0.636289 0.045 Uiso 0.37(3) 1 calc R U P E 2
C39B C 0.6427(8) -0.1670(14) 0.6001(5) 0.036(5) Uani 0.37(3) 1 d G U P E 2
H39B H 0.662839 -0.190639 0.580360 0.043 Uiso 0.37(3) 1 calc R U P E 2
C40B C 0.5927(7) -0.1128(12) 0.5958(4) 0.028(5) Uani 0.37(3) 1 d G U P E 2
H40B H 0.578798 -0.099366 0.573092 0.033 Uiso 0.37(3) 1 calc R U P E 2
N37 N 0.4819(4) 0.1112(7) 0.6859(2) 0.0298(19) Uani 1 1 d . . . . .
N38 N 0.5172(5) 0.0823(6) 0.7052(2) 0.040(2) Uani 1 1 d . . . . .
N39 N 0.5503(6) 0.0570(10) 0.7260(3) 0.070(4) Uani 1 1 d . . . . .
P6 P 0.45429(10) 0.41091(17) 0.51595(6) 0.0203(5) Uani 1 1 d . . . . .
C41 C 0.3904(4) 0.4650(8) 0.5340(3) 0.029(2) Uani 1 1 d . . . . .
H41 H 0.399934 0.503867 0.554820 0.044 Uiso 1 1 calc R U . . .
H41A H 0.363874 0.411201 0.540156 0.044 Uiso 1 1 calc R U . . .
H41B H 0.372770 0.509329 0.516733 0.044 Uiso 1 1 calc R U . . .
C42 C 0.4982(4) 0.5185(8) 0.5051(3) 0.027(2) Uani 1 1 d . . . . .
H42 H 0.475423 0.568256 0.492565 0.040 Uiso 1 1 calc R U . . .
H42A H 0.529895 0.496712 0.490424 0.040 Uiso 1 1 calc R U . . .
H42B H 0.513075 0.548591 0.526517 0.040 Uiso 1 1 calc R U . . .
C43A C 0.4283(7) 0.3529(7) 0.4766(3) 0.023(4) Uani 0.57(3) 1 d G U P F 1
C44A C 0.3774(6) 0.3003(9) 0.4773(4) 0.027(4) Uani 0.57(3) 1 d G U P F 1
H44A H 0.354482 0.301227 0.497632 0.032 Uiso 0.57(3) 1 calc R U P F 1
C45A C 0.3599(7) 0.2464(9) 0.4483(4) 0.029(4) Uani 0.57(3) 1 d G U P F 1
H45A H 0.325066 0.210515 0.448731 0.035 Uiso 0.57(3) 1 calc R U P F 1
C46A C 0.3934(9) 0.2451(9) 0.4185(4) 0.028(4) Uani 0.57(3) 1 d G U P F 1
H46A H 0.381440 0.208283 0.398653 0.034 Uiso 0.57(3) 1 calc R U P F 1
C47A C 0.4443(9) 0.2977(11) 0.4178(3) 0.037(4) Uani 0.57(3) 1 d G U P F 1
H47A H 0.467230 0.296764 0.397476 0.044 Uiso 0.57(3) 1 calc R U P F 1
C48A C 0.4618(7) 0.3516(10) 0.4469(4) 0.035(4) Uani 0.57(3) 1 d G U P F 1
H48A H 0.496647 0.387477 0.446377 0.042 Uiso 0.57(3) 1 calc R U P F 1
C43B C 0.4400(10) 0.3501(15) 0.4736(5) 0.020(4) Uani 0.43(3) 1 d G U P F 2
C44B C 0.3919(10) 0.2905(18) 0.4700(5) 0.031(5) Uani 0.43(3) 1 d G U P F 2
H44B H 0.367006 0.281249 0.489132 0.037 Uiso 0.43(3) 1 calc R U P F 2
C45B C 0.3804(11) 0.2443(15) 0.4384(6) 0.031(5) Uani 0.43(3) 1 d G U P F 2
H45B H 0.347531 0.203552 0.435876 0.038 Uiso 0.43(3) 1 calc R U P F 2
C46B C 0.4169(12) 0.2578(15) 0.4104(5) 0.032(5) Uani 0.43(3) 1 d G U P F 2
H46B H 0.408972 0.226236 0.388731 0.039 Uiso 0.43(3) 1 calc R U P F 2
C47B C 0.4649(10) 0.3174(17) 0.4140(5) 0.029(5) Uani 0.43(3) 1 d G U P F 2
H47B H 0.489888 0.326617 0.394841 0.035 Uiso 0.43(3) 1 calc R U P F 2
C48B C 0.4765(9) 0.3636(14) 0.4456(5) 0.029(4) Uani 0.43(3) 1 d G U P F 2
H48B H 0.509363 0.404315 0.448096 0.035 Uiso 0.43(3) 1 calc R U P F 2
N40 N 0.5726(3) 0.3412(7) 0.5383(2) 0.0292(19) Uani 1 1 d . . . . .
N41 N 0.5875(4) 0.3473(8) 0.5087(3) 0.040(2) Uani 1 1 d . . . . .
N42 N 0.6068(5) 0.3552(10) 0.4811(3) 0.062(4) Uani 1 1 d . . . . .
P7 P 0.34225(12) 0.2443(2) 0.67163(8) 0.0249(6) Uani 1 1 d . . . . .
C49 C 0.3799(5) 0.3167(12) 0.7034(3) 0.050(4) Uani 1 1 d . . . . .
H49 H 0.362355 0.306928 0.726306 0.074 Uiso 1 1 calc R U . . .
H49A H 0.378260 0.387983 0.697157 0.074 Uiso 1 1 calc R U . . .
H49B H 0.419532 0.294718 0.704256 0.074 Uiso 1 1 calc R U . . .
C50 C 0.3363(7) 0.1202(11) 0.6911(4) 0.068(5) Uani 1 1 d . . . . .
H50 H 0.374025 0.089750 0.692810 0.103 Uiso 1 1 calc R U . . .
H50A H 0.311861 0.077868 0.676570 0.103 Uiso 1 1 calc R U . . .
H50B H 0.319705 0.126192 0.714365 0.103 Uiso 1 1 calc R U . . .
C51A C 0.2732(4) 0.3055(10) 0.6687(3) 0.023(4) Uani 0.534(14) 1 d DG U P G 1
C52A C 0.2545(5) 0.3451(10) 0.6372(3) 0.020(3) Uani 0.534(14) 1 d DG U P G 1
H52A H 0.277090 0.338071 0.616927 0.024 Uiso 0.534(14) 1 calc R U P G 1
C53A C 0.2028(5) 0.3951(10) 0.6356(3) 0.023(3) Uani 0.534(14) 1 d DG U P G 1
H53A H 0.190001 0.422148 0.614084 0.028 Uiso 0.534(14) 1 calc R U P G 1
C54A C 0.1698(4) 0.4054(11) 0.6653(3) 0.033(4) Uani 0.534(14) 1 d DG U P G 1
H54A H 0.134393 0.439549 0.664127 0.040 Uiso 0.534(14) 1 calc R U P G 1
C55A C 0.1885(5) 0.3658(13) 0.6967(3) 0.043(4) Uani 0.534(14) 1 d DG U P G 1
H55A H 0.165875 0.372874 0.717014 0.052 Uiso 0.534(14) 1 calc R U P G 1
C56A C 0.2402(5) 0.3159(12) 0.6984(3) 0.037(4) Uani 0.534(14) 1 d DG U P G 1
H56A H 0.252964 0.288798 0.719858 0.045 Uiso 0.534(14) 1 calc R U P G 1
C51B C 0.2680(5) 0.2820(13) 0.6727(4) 0.032(5) Uani 0.466(14) 1 d DG U P G 2
C52B C 0.2506(6) 0.3598(13) 0.6510(4) 0.040(5) Uani 0.466(14) 1 d DG U P G 2
H52B H 0.276783 0.389418 0.635288 0.048 Uiso 0.466(14) 1 calc R U P G 2
C53B C 0.1950(7) 0.3941(12) 0.6524(5) 0.042(5) Uani 0.466(14) 1 d DG U P G 2
H53B H 0.183077 0.447223 0.637588 0.050 Uiso 0.466(14) 1 calc R U P G 2
C54B C 0.1567(5) 0.3507(13) 0.6754(5) 0.045(4) Uani 0.466(14) 1 d DG U P G 2
H54B H 0.118621 0.374162 0.676353 0.054 Uiso 0.466(14) 1 calc R U P G 2
C55B C 0.1740(5) 0.2730(13) 0.6971(4) 0.038(4) Uani 0.466(14) 1 d DG U P G 2
H55B H 0.147871 0.243295 0.712819 0.046 Uiso 0.466(14) 1 calc R U P G 2
C56B C 0.2297(6) 0.2386(12) 0.6957(3) 0.030(4) Uani 0.466(14) 1 d DG U P G 2
H56B H 0.241577 0.185488 0.710520 0.036 Uiso 0.466(14) 1 calc R U P G 2
N43 N 0.3555(4) 0.1012(7) 0.6105(3) 0.036(2) Uani 1 1 d D . . . .
N44A N 0.2667(9) 0.0298(18) 0.6201(12) 0.053(8) Uani 0.51(6) 1 d D U P H 1
N45A N 0.3097(8) 0.071(3) 0.6165(10) 0.035(6) Uani 0.51(6) 1 d D U P H 1
N44B N 0.2621(8) 0.050(3) 0.5993(13) 0.061(9) Uani 0.49(6) 1 d D U P H 2
N45B N 0.3084(8) 0.077(2) 0.6046(9) 0.028(6) Uani 0.49(6) 1 d D U P H 2
P8 P 0.59712(11) 0.4546(2) 0.62274(7) 0.0288(6) Uani 1 1 d . . . . .
C57 C 0.6216(5) 0.5517(9) 0.5931(3) 0.038(3) Uani 1 1 d . . . . .
H57 H 0.602334 0.615131 0.598415 0.057 Uiso 1 1 calc R U . . .
H57A H 0.613058 0.531901 0.569112 0.057 Uiso 1 1 calc R U . . .
H57B H 0.662686 0.560541 0.595730 0.057 Uiso 1 1 calc R U . . .
C58 C 0.6397(4) 0.3458(9) 0.6123(3) 0.044(3) Uani 1 1 d . . . . .
H58 H 0.680042 0.362836 0.614532 0.066 Uiso 1 1 calc R U . . .
H58A H 0.631855 0.324677 0.588354 0.066 Uiso 1 1 calc R U . . .
H58B H 0.630460 0.290903 0.628277 0.066 Uiso 1 1 calc R U . . .
C59A C 0.6226(6) 0.4795(11) 0.6649(3) 0.032(4) Uani 0.533(13) 1 d G U P I 1
C60A C 0.6042(7) 0.5705(11) 0.6786(4) 0.049(4) Uani 0.533(13) 1 d G U P I 1
H60A H 0.581437 0.614219 0.664959 0.059 Uiso 0.533(13) 1 calc R U P I 1
C61A C 0.6192(8) 0.5974(10) 0.7123(4) 0.061(5) Uani 0.533(13) 1 d G U P I 1
H61A H 0.606615 0.659576 0.721678 0.074 Uiso 0.533(13) 1 calc R U P I 1
C62A C 0.6525(8) 0.5334(13) 0.7323(3) 0.055(5) Uani 0.533(13) 1 d G U P I 1
H62A H 0.662708 0.551781 0.755280 0.066 Uiso 0.533(13) 1 calc R U P I 1
C63A C 0.6708(7) 0.4424(12) 0.7185(3) 0.052(5) Uani 0.533(13) 1 d G U P I 1
H63A H 0.693622 0.398628 0.732165 0.062 Uiso 0.533(13) 1 calc R U P I 1
C64A C 0.6559(6) 0.4154(10) 0.6848(4) 0.040(4) Uani 0.533(13) 1 d G U P I 1
H64A H 0.668444 0.353269 0.675446 0.048 Uiso 0.533(13) 1 calc R U P I 1
C59B C 0.6113(7) 0.5083(13) 0.6671(3) 0.030(4) Uani 0.467(13) 1 d G U P I 2
C60B C 0.5682(6) 0.5462(13) 0.6881(4) 0.044(4) Uani 0.467(13) 1 d G U P I 2
H60B H 0.530380 0.548921 0.679597 0.053 Uiso 0.467(13) 1 calc R U P I 2
C61B C 0.5806(7) 0.5800(15) 0.7214(4) 0.057(5) Uani 0.467(13) 1 d G U P I 2
H61B H 0.551156 0.605824 0.735737 0.069 Uiso 0.467(13) 1 calc R U P I 2
C62B C 0.6359(8) 0.5759(16) 0.7338(4) 0.062(6) Uani 0.467(13) 1 d G U P I 2
H62B H 0.644367 0.599011 0.756581 0.075 Uiso 0.467(13) 1 calc R U P I 2
C63B C 0.6790(6) 0.5381(16) 0.7128(5) 0.062(5) Uani 0.467(13) 1 d G U P I 2
H63B H 0.716804 0.535295 0.721286 0.075 Uiso 0.467(13) 1 calc R U P I 2
C64B C 0.6666(6) 0.5043(15) 0.6795(4) 0.053(5) Uani 0.467(13) 1 d G U P I 2
H64B H 0.696029 0.478392 0.665147 0.063 Uiso 0.467(13) 1 calc R U P I 2
N46 N 0.4849(4) 0.5417(6) 0.5929(2) 0.0279(18) Uani 1 1 d D . . . .
N47A N 0.489(2) 0.6234(18) 0.6057(14) 0.028(6) Uani 0.66(17) 1 d D U P J 1
N48A N 0.494(2) 0.7045(17) 0.6166(17) 0.053(8) Uani 0.66(17) 1 d D U P J 1
N47B N 0.496(5) 0.624(3) 0.603(3) 0.030(10) Uani 0.34(17) 1 d D U P J 2
N48B N 0.507(3) 0.709(2) 0.606(3) 0.041(12) Uani 0.34(17) 1 d D U P J 2
C65 C 0.7287(4) 0.0182(5) 0.5229(2) 0.043(3) Uiso 1 1 d G . . . .
C66 C 0.7540(4) 0.0738(6) 0.5493(2) 0.050(3) Uiso 1 1 d G . . . .
H66 H 0.773890 0.040594 0.567410 0.060 Uiso 1 1 calc R U . . .
C67 C 0.7502(4) 0.1780(6) 0.5491(2) 0.077(5) Uiso 1 1 d G . . . .
H67 H 0.767500 0.216055 0.567090 0.092 Uiso 1 1 calc R U . . .
C68 C 0.7211(5) 0.2266(5) 0.5225(3) 0.070(4) Uiso 1 1 d G . . . .
H68 H 0.718505 0.297878 0.522383 0.084 Uiso 1 1 calc R U . . .
C69 C 0.6958(4) 0.1710(7) 0.4961(2) 0.069(4) Uiso 1 1 d G . . . .
H69 H 0.675899 0.204241 0.477996 0.083 Uiso 1 1 calc R U . . .
C70 C 0.6996(4) 0.0668(6) 0.4963(2) 0.057(3) Uiso 1 1 d G . . . .
H70 H 0.682288 0.028779 0.478316 0.069 Uiso 1 1 calc R U . . .
C71 C 0.7343(6) -0.0921(10) 0.5213(4) 0.054(3) Uiso 1 1 d . . . . .
H71 H 0.762117 -0.110233 0.503452 0.082 Uiso 1 1 calc R U . . .
H71A H 0.697460 -0.121954 0.515518 0.082 Uiso 1 1 calc R U . . .
H71B H 0.746997 -0.117466 0.543938 0.082 Uiso 1 1 calc R U . . .
C72 C 0.0276(3) 0.5140(4) 0.4728(2) 0.042(3) Uiso 1 1 d G . . . .
C73 C 0.0575(3) 0.5598(5) 0.49957(18) 0.047(3) Uiso 1 1 d G . . . .
H73 H 0.074763 0.520009 0.517145 0.057 Uiso 1 1 calc R U . . .
C74 C 0.0623(3) 0.6639(5) 0.50065(17) 0.042(3) Uiso 1 1 d G . . . .
H74 H 0.082726 0.695191 0.518970 0.050 Uiso 1 1 calc R U . . .
C75 C 0.0371(3) 0.7221(4) 0.4749(2) 0.043(3) Uiso 1 1 d G . . . .
H75 H 0.040287 0.793245 0.475679 0.051 Uiso 1 1 calc R U . . .
C76 C 0.0071(3) 0.6763(5) 0.44814(18) 0.049(3) Uiso 1 1 d G . . . .
H76 H -0.010115 0.716117 0.430562 0.059 Uiso 1 1 calc R U . . .
C77 C 0.0024(3) 0.5722(5) 0.44705(18) 0.047(3) Uiso 1 1 d G . . . .
H77 H -0.018079 0.540934 0.428736 0.056 Uiso 1 1 calc R U . . .
C78 C 0.0218(7) 0.3993(12) 0.4738(4) 0.063(4) Uiso 1 1 d . . . . .
H78 H 0.058579 0.369233 0.479509 0.095 Uiso 1 1 calc R U . . .
H78A H 0.009169 0.374946 0.451032 0.095 Uiso 1 1 calc R U . . .
H78B H -0.006132 0.380424 0.491525 0.095 Uiso 1 1 calc R U . . .
C79 C 0.3824(18) 0.148(3) 0.2877(13) 0.51(3) Uiso 1 1 d DG U . . .
C80 C 0.331(2) 0.163(3) 0.3052(11) 0.52(3) Uiso 1 1 d DG U . . .
H80 H 0.330977 0.197913 0.326667 0.625 Uiso 1 1 calc R U . . .
C81 C 0.2812(18) 0.125(4) 0.2913(17) 0.53(3) Uiso 1 1 d G U . . .
H81 H 0.246430 0.135109 0.303303 0.635 Uiso 1 1 calc R U . . .
C82 C 0.282(2) 0.074(4) 0.2599(18) 0.50(3) Uiso 1 1 d G U . . .
H82 H 0.247632 0.048263 0.250409 0.595 Uiso 1 1 calc R U . . .
C83 C 0.333(3) 0.059(4) 0.2424(12) 0.55(3) Uiso 1 1 d G U . . .
H83 H 0.333382 0.024221 0.220879 0.665 Uiso 1 1 calc R U . . .
C84 C 0.383(2) 0.097(4) 0.2562(13) 0.57(3) Uiso 1 1 d DG U . . .
H84 H 0.417931 0.087024 0.244242 0.687 Uiso 1 1 calc R U . . .
C85 C 0.4388(19) 0.193(3) 0.3014(14) 0.31(3) Uiso 1 1 d D U . . .
H85A H 0.469759 0.174641 0.285595 0.465 Uiso 0.5 1 calc R U P . .
H85B H 0.435677 0.266001 0.302797 0.465 Uiso 0.5 1 calc R U P . .
H85C H 0.446687 0.165453 0.324599 0.465 Uiso 0.5 1 calc R U P . .
H85D H 0.431656 0.229422 0.323066 0.465 Uiso 0.5 1 calc R U P . .
H85E H 0.465738 0.138063 0.305864 0.465 Uiso 0.5 1 calc R U P . .
H85F H 0.454728 0.238611 0.284062 0.465 Uiso 0.5 1 calc R U P . .
C86 C 0.1429(6) 0.2689(15) 0.2029(4) 0.129(8) Uiso 1 1 d DG U . . .
C87 C 0.1387(8) 0.3527(14) 0.2243(5) 0.139(9) Uiso 1 1 d G U . . .
H87 H 0.171162 0.393109 0.228646 0.167 Uiso 1 1 calc R U . . .
C88 C 0.0869(10) 0.3773(13) 0.2394(5) 0.187(12) Uiso 1 1 d G U . . .
H88 H 0.084037 0.434583 0.254065 0.225 Uiso 1 1 calc R U . . .
C89 C 0.0394(7) 0.3182(16) 0.2331(5) 0.179(12) Uiso 1 1 d G U . . .
H89 H 0.004062 0.334993 0.243432 0.215 Uiso 1 1 calc R U . . .
C90 C 0.0437(6) 0.2344(14) 0.2117(5) 0.119(7) Uiso 1 1 d G U . . .
H90 H 0.011211 0.193927 0.207381 0.143 Uiso 1 1 calc R U . . .
C91 C 0.0954(8) 0.2097(12) 0.1966(4) 0.133(8) Uiso 1 1 d DG U . . .
H91 H 0.098336 0.152451 0.181962 0.160 Uiso 1 1 calc R U . . .
C92 C 0.2027(10) 0.239(2) 0.1860(8) 0.171(12) Uiso 1 1 d D U . . .
H92 H 0.198004 0.178164 0.171782 0.256 Uiso 1 1 calc R U . . .
H92A H 0.216391 0.293918 0.171410 0.256 Uiso 1 1 calc R U . . .
H92B H 0.230290 0.225424 0.204531 0.256 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
N13 Pd1 N10 174.6(3) . . ?
N13 Pd1 N1 88.3(3) . . ?
N10 Pd1 N1 88.1(3) . . ?
N13 Pd1 P1 91.8(2) . . ?
N10 Pd1 P1 92.2(2) . . ?
N1 Pd1 P1 175.2(2) . . ?
N13 Pd1 Pd3 84.3(2) . . ?
N10 Pd1 Pd3 91.3(2) . . ?
N1 Pd1 Pd3 82.7(2) . . ?
P1 Pd1 Pd3 102.00(7) . . ?
N2 N1 Pd2 112.6(7) . . ?
N2 N1 Pd1 114.3(6) . . ?
Pd2 N1 Pd1 126.5(4) . . ?
N3 N2 N1 175.9(10) . . ?
N16 Pd2 N1 175.3(3) . . ?
N16 Pd2 N4 89.5(3) . . ?
N1 Pd2 N4 86.4(3) . . ?
N16 Pd2 P2 92.3(2) . . ?
N1 Pd2 P2 91.8(3) . . ?
N4 Pd2 P2 178.1(2) . . ?
N16 Pd2 Pd4 92.1(2) . . ?
N1 Pd2 Pd4 89.3(2) . . ?
N4 Pd2 Pd4 78.2(2) . . ?
P2 Pd2 Pd4 102.44(7) . . ?
N5 N4 Pd3 115.2(6) . . ?
N5 N4 Pd2 114.7(6) . . ?
Pd3 N4 Pd2 129.4(4) . . ?
N6 N5 N4 178.3(10) . . ?
N19 Pd3 N4 177.8(3) . . ?
N19 Pd3 N7 89.3(3) . . ?
N4 Pd3 N7 89.3(3) . . ?
N19 Pd3 P3 89.0(2) . . ?
N4 Pd3 P3 92.6(2) . . ?
N7 Pd3 P3 174.8(2) . . ?
N19 Pd3 Pd1 89.8(2) . . ?
N4 Pd3 Pd1 88.4(2) . . ?
N7 Pd3 Pd1 80.7(2) . . ?
P3 Pd3 Pd1 104.18(7) . . ?
N8 N7 Pd4 118.1(6) . . ?
N8 N7 Pd3 116.2(6) . . ?
Pd4 N7 Pd3 123.9(4) . . ?
N9 N8 N7 178.1(9) . . ?
N22 Pd4 N7 177.8(3) . . ?
N22 Pd4 N10 89.3(3) . . ?
N7 Pd4 N10 88.6(3) . . ?
N22 Pd4 P4 93.8(2) . . ?
N7 Pd4 P4 88.3(2) . . ?
N10 Pd4 P4 176.8(2) . . ?
N22 Pd4 Pd2 84.7(2) . . ?
N7 Pd4 Pd2 94.2(2) . . ?
N10 Pd4 Pd2 81.71(18) . . ?
P4 Pd4 Pd2 99.41(7) . . ?
N11 N10 Pd1 118.0(6) . . ?
N11 N10 Pd4 116.1(6) . . ?
Pd1 N10 Pd4 123.8(3) . . ?
N12 N11 N10 179.2(11) . . ?
C2 P1 C3 105.8(5) . . ?
C2 P1 C1 104.5(6) . . ?
C3 P1 C1 105.4(4) . . ?
C2 P1 Pd1 113.5(4) . . ?
C3 P1 Pd1 111.8(3) . . ?
C1 P1 Pd1 115.0(3) . . ?
P1 C1 H1 109.5 . . ?
P1 C1 H1A 109.5 . . ?
H1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
P1 C2 H2 109.5 . . ?
P1 C2 H2A 109.5 . . ?
H2 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
H2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C3 C8 117.9(8) . . ?
C4 C3 P1 121.0(7) . . ?
C8 C3 P1 121.1(7) . . ?
C5 C4 C3 121.2(9) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 119.8(9) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C7 C6 C5 119.2(9) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C6 C7 C8 122.2(10) . . ?
C6 C7 H7 118.9 . . ?
C8 C7 H7 118.9 . . ?
C7 C8 C3 119.6(9) . . ?
C7 C8 H8 120.2 . . ?
C3 C8 H8 120.2 . . ?
N14B N13 Pd1 119(3) . . ?
N14A N13 Pd1 124.9(11) . . ?
N15A N14A N13 175(2) . . ?
N15B N14B N13 169(6) . . ?
C9 P2 C10 104.3(5) . . ?
C9 P2 C11B 109.0(9) . . ?
C10 P2 C11B 103.9(9) . . ?
C9 P2 C11A 103.4(8) . . ?
C10 P2 C11A 109.5(9) . . ?
C9 P2 Pd2 111.7(3) . . ?
C10 P2 Pd2 116.2(3) . . ?
C11B P2 Pd2 111.1(9) . . ?
C11A P2 Pd2 110.9(9) . . ?
P2 C9 H9 109.5 . . ?
P2 C9 H9A 109.5 . . ?
H9 C9 H9A 109.5 . . ?
P2 C9 H9B 109.5 . . ?
H9 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
P2 C10 H10 109.5 . . ?
P2 C10 H10A 109.5 . . ?
H10 C10 H10A 109.5 . . ?
P2 C10 H11A 109.5 . . ?
H10 C10 H11A 109.5 . . ?
H10A C10 H11A 109.5 . . ?
C12A C11A C16A 120.0 . . ?
C12A C11A P2 119.0(12) . . ?
C16A C11A P2 120.9(12) . . ?
C11A C12A C13A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C14A C13A C12A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C15A C16A C11A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C11A C16A H16A 120.0 . . ?
C12B C11B C16B 120.0 . . ?
C12B C11B P2 118.0(13) . . ?
C16B C11B P2 121.9(13) . . ?
C13B C12B C11B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C12B C13B C14B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C15B C14B C13B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C14B C15B C16B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C15B C16B C11B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C11B C16B H16B 120.0 . . ?
N17 N16 Pd2 123.6(7) . . ?
N18 N17 N16 176.3(11) . . ?
C17 P3 C18 104.5(5) . . ?
C17 P3 C19 107.7(5) . . ?
C18 P3 C19 106.3(5) . . ?
C17 P3 Pd3 114.3(4) . . ?
C18 P3 Pd3 114.3(3) . . ?
C19 P3 Pd3 109.2(3) . . ?
P3 C17 H17 109.5 . . ?
P3 C17 H17A 109.5 . . ?
H17 C17 H17A 109.5 . . ?
P3 C17 H17B 109.5 . . ?
H17 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
P3 C18 H18 109.5 . . ?
P3 C18 H18A 109.5 . . ?
H18 C18 H18A 109.5 . . ?
P3 C18 H18B 109.5 . . ?
H18 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C24 C19 C20 120.0(10) . . ?
C24 C19 P3 120.1(8) . . ?
C20 C19 P3 119.9(8) . . ?
C21 C20 C19 119.1(12) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C22 C21 C20 121.0(14) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C23 121.5(12) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C22 C23 C24 118.4(13) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
C19 C24 C23 120.0(11) . . ?
C19 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
N20 N19 Pd3 118.5(6) . . ?
N21 N20 N19 175.2(11) . . ?
C26 P4 C25 106.3(5) . . ?
C26 P4 C27B 107.3(10) . . ?
C25 P4 C27B 107.5(11) . . ?
C26 P4 C27A 104.4(9) . . ?
C25 P4 C27A 104.4(10) . . ?
C26 P4 Pd4 113.1(3) . . ?
C25 P4 Pd4 114.6(3) . . ?
C27B P4 Pd4 107.7(9) . . ?
C27A P4 Pd4 113.0(9) . . ?
P4 C25 H25 109.5 . . ?
P4 C25 H25A 109.5 . . ?
H25 C25 H25A 109.5 . . ?
P4 C25 H25B 109.5 . . ?
H25 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
P4 C26 H26 109.5 . . ?
P4 C26 H26A 109.5 . . ?
H26 C26 H26A 109.5 . . ?
P4 C26 H26B 109.5 . . ?
H26 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C28A C27A C32A 120.0 . . ?
C28A C27A P4 120.3(15) . . ?
C32A C27A P4 119.7(15) . . ?
C27A C28A C29A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C30A C29A C28A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C31A C30A C29A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C30A C31A C32A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C31A C32A C27A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C27A C32A H32A 120.0 . . ?
C28B C27B C32B 120.0 . . ?
C28B C27B P4 121.3(15) . . ?
C32B C27B P4 118.6(15) . . ?
C29B C28B C27B 120.0 . . ?
C29B C28B H28B 120.0 . . ?
C27B C28B H28B 120.0 . . ?
C28B C29B C30B 120.0 . . ?
C28B C29B H29B 120.0 . . ?
C30B C29B H29B 120.0 . . ?
C31B C30B C29B 120.0 . . ?
C31B C30B H30B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C32B C31B C30B 120.0 . . ?
C32B C31B H31B 120.0 . . ?
C30B C31B H31B 120.0 . . ?
C31B C32B C27B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C27B C32B H32B 120.0 . . ?
N23A N22 Pd4 124(3) . . ?
N23B N22 Pd4 115(3) . . ?
N22 N23A N24A 178(6) . . ?
N22 N23B N24B 174(7) . . ?
N37 Pd5 N25 177.0(3) . . ?
N37 Pd5 N34 88.4(3) . . ?
N25 Pd5 N34 88.6(3) . . ?
N37 Pd5 P5 90.2(2) . . ?
N25 Pd5 P5 92.8(2) . . ?
N34 Pd5 P5 176.1(2) . . ?
N37 Pd5 Pd7 92.5(3) . . ?
N25 Pd5 Pd7 86.8(2) . . ?
N34 Pd5 Pd7 80.3(2) . . ?
P5 Pd5 Pd7 103.33(7) . . ?
N26 N25 Pd5 113.7(6) . . ?
N26 N25 Pd6 115.3(6) . . ?
Pd5 N25 Pd6 130.5(4) . . ?
N27 N26 N25 177.7(10) . . ?
N40 Pd6 N28 176.4(3) . . ?
N40 Pd6 N25 90.0(3) . . ?
N28 Pd6 N25 86.5(3) . . ?
N40 Pd6 P6 91.6(2) . . ?
N28 Pd6 P6 91.9(2) . . ?
N25 Pd6 P6 178.3(2) . . ?
N40 Pd6 Pd8 89.9(3) . . ?
N28 Pd6 Pd8 90.1(2) . . ?
N25 Pd6 Pd8 78.4(2) . . ?
P6 Pd6 Pd8 102.30(7) . . ?
N29 N28 Pd6 113.2(7) . . ?
N29 N28 Pd7 114.8(6) . . ?
Pd6 N28 Pd7 126.6(4) . . ?
N30 N29 N28 177.1(11) . . ?
N43 Pd7 N31 174.9(3) . . ?
N43 Pd7 N28 88.4(3) . . ?
N31 Pd7 N28 87.8(3) . . ?
N43 Pd7 P7 90.9(3) . . ?
N31 Pd7 P7 93.1(2) . . ?
N28 Pd7 P7 176.5(2) . . ?
N43 Pd7 Pd5 85.5(3) . . ?
N31 Pd7 Pd5 90.6(2) . . ?
N28 Pd7 Pd5 82.4(2) . . ?
P7 Pd7 Pd5 100.95(8) . . ?
N32 N31 Pd7 117.5(6) . . ?
N32 N31 Pd8 116.8(6) . . ?
Pd7 N31 Pd8 124.4(4) . . ?
N33 N32 N31 176.0(12) . . ?
N46 Pd8 N34 177.5(3) . . ?
N46 Pd8 N31 88.9(3) . . ?
N34 Pd8 N31 88.6(3) . . ?
N46 Pd8 P8 93.9(3) . . ?
N34 Pd8 P8 88.6(2) . . ?
N31 Pd8 P8 176.4(2) . . ?
N46 Pd8 Pd6 85.1(2) . . ?
N34 Pd8 Pd6 94.7(2) . . ?
N31 Pd8 Pd6 81.5(2) . . ?
P8 Pd8 Pd6 100.99(8) . . ?
N35 N34 Pd8 116.8(6) . . ?
N35 N34 Pd5 116.8(6) . . ?
Pd8 N34 Pd5 123.7(4) . . ?
N36 N35 N34 177.0(10) . . ?
C34 P5 C33 103.7(5) . . ?
C34 P5 C35A 108.1(4) . . ?
C33 P5 C35A 105.0(5) . . ?
C34 P5 C35B 104.2(5) . . ?
C33 P5 C35B 112.4(5) . . ?
C34 P5 Pd5 114.7(3) . . ?
C33 P5 Pd5 113.8(4) . . ?
C35A P5 Pd5 110.7(3) . . ?
C35B P5 Pd5 107.6(3) . . ?
P5 C33 H33 109.5 . . ?
P5 C33 H33A 109.5 . . ?
H33 C33 H33A 109.5 . . ?
P5 C33 H33B 109.5 . . ?
H33 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
P5 C34 H34 109.5 . . ?
P5 C34 H34A 109.5 . . ?
H34 C34 H34A 109.5 . . ?
P5 C34 H34B 109.5 . . ?
H34 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C36A C35A C40A 120.0 . . ?
C36A C35A P5 119.2(5) . . ?
C40A C35A P5 120.8(5) . . ?
C35A C36A C37A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C36A C37A C38A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C39A C38A C37A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C38A C39A C40A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C39A C40A C35A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C35A C40A H40A 120.0 . . ?
C36B C35B C40B 120.0(7) . . ?
C36B C35B P5 117.9(5) . . ?
C40B C35B P5 121.9(7) . . ?
C37B C36B C35B 120.0(9) . . ?
C37B C36B H36B 120.0 . . ?
C35B C36B H36B 120.0 . . ?
C36B C37B C38B 120.0(8) . . ?
C36B C37B H37B 120.0 . . ?
C38B C37B H37B 120.0 . . ?
C39B C38B C37B 120.0 . . ?
C39B C38B H38B 120.0 . . ?
C37B C38B H38B 120.0 . . ?
C40B C39B C38B 120.0 . . ?
C40B C39B H39B 120.0 . . ?
C38B C39B H39B 120.0 . . ?
C39B C40B C35B 120.0(6) . . ?
C39B C40B H40B 120.0 . . ?
C35B C40B H40B 120.0 . . ?
N38 N37 Pd5 118.5(7) . . ?
N39 N38 N37 175.5(12) . . ?
C43A P6 C41 102.1(6) . . ?
C43A P6 C42 109.8(6) . . ?
C41 P6 C42 104.4(5) . . ?
C41 P6 C43B 111.1(9) . . ?
C42 P6 C43B 104.3(8) . . ?
C43A P6 Pd6 111.6(3) . . ?
C41 P6 Pd6 111.9(3) . . ?
C42 P6 Pd6 115.9(3) . . ?
C43B P6 Pd6 108.9(7) . . ?
P6 C41 H41 109.5 . . ?
P6 C41 H41A 109.5 . . ?
H41 C41 H41A 109.5 . . ?
P6 C41 H41B 109.5 . . ?
H41 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
P6 C42 H42 109.5 . . ?
P6 C42 H42A 109.5 . . ?
H42 C42 H42A 109.5 . . ?
P6 C42 H42B 109.5 . . ?
H42 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C44A C43A C48A 120.0 . . ?
C44A C43A P6 119.5(8) . . ?
C48A C43A P6 120.2(8) . . ?
C43A C44A C45A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
C46A C45A C44A 120.0 . . ?
C46A C45A H45A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C45A C46A C47A 120.0 . . ?
C45A C46A H46A 120.0 . . ?
C47A C46A H46A 120.0 . . ?
C48A C47A C46A 120.0 . . ?
C48A C47A H47A 120.0 . . ?
C46A C47A H47A 120.0 . . ?
C47A C48A C43A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C43A C48A H48A 120.0 . . ?
C44B C43B C48B 120.0 . . ?
C44B C43B P6 119.1(12) . . ?
C48B C43B P6 120.9(12) . . ?
C45B C44B C43B 120.0 . . ?
C45B C44B H44B 120.0 . . ?
C43B C44B H44B 120.0 . . ?
C46B C45B C44B 120.0 . . ?
C46B C45B H45B 120.0 . . ?
C44B C45B H45B 120.0 . . ?
C45B C46B C47B 120.0 . . ?
C45B C46B H46B 120.0 . . ?
C47B C46B H46B 120.0 . . ?
C48B C47B C46B 120.0 . . ?
C48B C47B H47B 120.0 . . ?
C46B C47B H47B 120.0 . . ?
C47B C48B C43B 120.0 . . ?
C47B C48B H48B 120.0 . . ?
C43B C48B H48B 120.0 . . ?
N41 N40 Pd6 122.5(8) . . ?
N42 N41 N40 173.9(13) . . ?
C49 P7 C50 104.2(8) . . ?
C49 P7 C51B 108.2(7) . . ?
C50 P7 C51B 99.6(7) . . ?
C49 P7 C51A 104.1(7) . . ?
C50 P7 C51A 111.3(7) . . ?
C49 P7 Pd7 114.4(4) . . ?
C50 P7 Pd7 114.0(5) . . ?
C51B P7 Pd7 115.0(5) . . ?
C51A P7 Pd7 108.4(4) . . ?
P7 C49 H49 109.5 . . ?
P7 C49 H49A 109.5 . . ?
H49 C49 H49A 109.5 . . ?
P7 C49 H49B 109.5 . . ?
H49 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
P7 C50 H50 109.5 . . ?
P7 C50 H50A 109.5 . . ?
H50 C50 H50A 109.5 . . ?
P7 C50 H50B 109.5 . . ?
H50 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C52A C51A C56A 120.0 . . ?
C52A C51A P7 120.5(7) . . ?
C56A C51A P7 119.5(7) . . ?
C53A C52A C51A 120.0 . . ?
C53A C52A H52A 120.0 . . ?
C51A C52A H52A 120.0 . . ?
C54A C53A C52A 120.0 . . ?
C54A C53A H53A 120.0 . . ?
C52A C53A H53A 120.0 . . ?
C53A C54A C55A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C55A C54A H54A 120.0 . . ?
C54A C55A C56A 120.0 . . ?
C54A C55A H55A 120.0 . . ?
C56A C55A H55A 120.0 . . ?
C55A C56A C51A 120.0 . . ?
C55A C56A H56A 120.0 . . ?
C51A C56A H56A 120.0 . . ?
C52B C51B C56B 120.0 . . ?
C52B C51B P7 118.4(9) . . ?
C56B C51B P7 121.6(9) . . ?
C51B C52B C53B 120.0 . . ?
C51B C52B H52B 120.0 . . ?
C53B C52B H52B 120.0 . . ?
C54B C53B C52B 120.0 . . ?
C54B C53B H53B 120.0 . . ?
C52B C53B H53B 120.0 . . ?
C55B C54B C53B 120.0 . . ?
C55B C54B H54B 120.0 . . ?
C53B C54B H54B 120.0 . . ?
C56B C55B C54B 120.0 . . ?
C56B C55B H55B 120.0 . . ?
C54B C55B H55B 120.0 . . ?
C55B C56B C51B 120.0 . . ?
C55B C56B H56B 120.0 . . ?
C51B C56B H56B 120.0 . . ?
N45A N43 Pd7 125.1(19) . . ?
N45B N43 Pd7 125.0(17) . . ?
N44A N45A N43 171(4) . . ?
N44B N45B N43 177(4) . . ?
C59A P8 C58 99.6(6) . . ?
C59A P8 C57 109.6(6) . . ?
C58 P8 C57 104.7(6) . . ?
C58 P8 C59B 114.1(7) . . ?
C57 P8 C59B 104.1(7) . . ?
C59A P8 Pd8 112.3(5) . . ?
C58 P8 Pd8 112.4(4) . . ?
C57 P8 Pd8 116.6(4) . . ?
C59B P8 Pd8 104.9(5) . . ?
P8 C57 H57 109.5 . . ?
P8 C57 H57A 109.5 . . ?
H57 C57 H57A 109.5 . . ?
P8 C57 H57B 109.5 . . ?
H57 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
P8 C58 H58 109.5 . . ?
P8 C58 H58A 109.5 . . ?
H58 C58 H58A 109.5 . . ?
P8 C58 H58B 109.5 . . ?
H58 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C60A C59A C64A 120.0 . . ?
C60A C59A P8 114.1(9) . . ?
C64A C59A P8 125.9(9) . . ?
C61A C60A C59A 120.0 . . ?
C61A C60A H60A 120.0 . . ?
C59A C60A H60A 120.0 . . ?
C60A C61A C62A 120.0 . . ?
C60A C61A H61A 120.0 . . ?
C62A C61A H61A 120.0 . . ?
C63A C62A C61A 120.0 . . ?
C63A C62A H62A 120.0 . . ?
C61A C62A H62A 120.0 . . ?
C62A C63A C64A 120.0 . . ?
C62A C63A H63A 120.0 . . ?
C64A C63A H63A 120.0 . . ?
C63A C64A C59A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
C59A C64A H64A 120.0 . . ?
C60B C59B C64B 120.0 . . ?
C60B C59B P8 122.4(9) . . ?
C64B C59B P8 117.6(9) . . ?
C61B C60B C59B 120.0 . . ?
C61B C60B H60B 120.0 . . ?
C59B C60B H60B 120.0 . . ?
C60B C61B C62B 120.0 . . ?
C60B C61B H61B 120.0 . . ?
C62B C61B H61B 120.0 . . ?
C63B C62B C61B 120.0 . . ?
C63B C62B H62B 120.0 . . ?
C61B C62B H62B 120.0 . . ?
C64B C63B C62B 120.0 . . ?
C64B C63B H63B 120.0 . . ?
C62B C63B H63B 120.0 . . ?
C63B C64B C59B 120.0 . . ?
C63B C64B H64B 120.0 . . ?
C59B C64B H64B 120.0 . . ?
N47B N46 Pd8 121(6) . . ?
N47A N46 Pd8 118(3) . . ?
N48A N47A N46 177(5) . . ?
N48B N47B N46 168(10) . . ?
C66 C65 C70 120.0 . . ?
C66 C65 C71 121.4(8) . . ?
C70 C65 C71 118.5(8) . . ?
C65 C66 C67 120.0 . . ?
C65 C66 H66 120.0 . . ?
C67 C66 H66 120.0 . . ?
C68 C67 C66 120.0 . . ?
C68 C67 H67 120.0 . . ?
C66 C67 H67 120.0 . . ?
C67 C68 C69 120.0 . . ?
C67 C68 H68 120.0 . . ?
C69 C68 H68 120.0 . . ?
C70 C69 C68 120.0 . . ?
C70 C69 H69 120.0 . . ?
C68 C69 H69 120.0 . . ?
C69 C70 C65 120.0 . . ?
C69 C70 H70 120.0 . . ?
C65 C70 H70 120.0 . . ?
C65 C71 H71 109.5 . . ?
C65 C71 H71A 109.5 . . ?
H71 C71 H71A 109.5 . . ?
C65 C71 H71B 109.5 . . ?
H71 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C73 C72 C77 120.0 . . ?
C73 C72 C78 117.6(8) . . ?
C77 C72 C78 122.4(8) . . ?
C74 C73 C72 120.0 . . ?
C74 C73 H73 120.0 . . ?
C72 C73 H73 120.0 . . ?
C73 C74 C75 120.0 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 H74 120.0 . . ?
C76 C75 C74 120.0 . . ?
C76 C75 H75 120.0 . . ?
C74 C75 H75 120.0 . . ?
C75 C76 C77 120.0 . . ?
C75 C76 H76 120.0 . . ?
C77 C76 H76 120.0 . . ?
C76 C77 C72 120.0 . . ?
C76 C77 H77 120.0 . . ?
C72 C77 H77 120.0 . . ?
C72 C78 H78 109.5 . . ?
C72 C78 H78A 109.5 . . ?
H78 C78 H78A 109.5 . . ?
C72 C78 H78B 109.5 . . ?
H78 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C80 C79 C84 120.0 . . ?
C80 C79 C85 122(3) . . ?
C84 C79 C85 118(3) . . ?
C81 C80 C79 120.0 . . ?
C81 C80 H80 120.0 . . ?
C79 C80 H80 120.0 . . ?
C82 C81 C80 120.0 . . ?
C82 C81 H81 120.0 . . ?
C80 C81 H81 120.0 . . ?
C81 C82 C83 120.0 . . ?
C81 C82 H82 120.0 . . ?
C83 C82 H82 120.0 . . ?
C82 C83 C84 120.0 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 H83 120.0 . . ?
C83 C84 C79 120.0 . . ?
C83 C84 H84 120.0 . . ?
C79 C84 H84 120.0 . . ?
C79 C85 H85A 109.5 . . ?
C79 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C79 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
H85D C85 H85E 109.5 . . ?
H85D C85 H85F 109.5 . . ?
H85E C85 H85F 109.5 . . ?
C87 C86 C91 120.0 . . ?
C87 C86 C92 120.3(18) . . ?
C91 C86 C92 119.7(17) . . ?
C86 C87 C88 120.0 . . ?
C86 C87 H87 120.0 . . ?
C88 C87 H87 120.0 . . ?
C87 C88 C89 120.0 . . ?
C87 C88 H88 120.0 . . ?
C89 C88 H88 120.0 . . ?
C90 C89 C88 120.0 . . ?
C90 C89 H89 120.0 . . ?
C88 C89 H89 120.0 . . ?
C91 C90 C89 120.0 . . ?
C91 C90 H90 120.0 . . ?
C89 C90 H90 120.0 . . ?
C90 C91 C86 120.0 . . ?
C90 C91 H91 120.0 . . ?
C86 C91 H91 120.0 . . ?
C86 C92 H92 109.5 . . ?
C86 C92 H92A 109.5 . . ?
H92 C92 H92A 109.5 . . ?
C86 C92 H92B 109.5 . . ?
H92 C92 H92B 109.5 . . ?
H92A C92 H92B 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 N13 2.023(8) . ?
Pd1 N10 2.051(7) . ?
Pd1 N1 2.151(9) . ?
Pd1 P1 2.238(3) . ?
Pd1 Pd3 3.1994(9) . ?
N1 N2 1.227(12) . ?
N1 Pd2 2.073(8) . ?
N2 N3 1.141(12) . ?
Pd2 N16 2.021(8) . ?
Pd2 N4 2.165(8) . ?
Pd2 P2 2.234(2) . ?
Pd2 Pd4 3.2194(9) . ?
N4 N5 1.228(11) . ?
N4 Pd3 2.065(7) . ?
N5 N6 1.141(11) . ?
Pd3 N19 2.049(7) . ?
Pd3 N7 2.145(7) . ?
Pd3 P3 2.237(2) . ?
N7 N8 1.224(11) . ?
N7 Pd4 2.044(8) . ?
N8 N9 1.135(11) . ?
Pd4 N22 2.023(8) . ?
Pd4 N10 2.161(7) . ?
Pd4 P4 2.232(2) . ?
N10 N11 1.240(11) . ?
N11 N12 1.116(12) . ?
P1 C2 1.774(12) . ?
P1 C3 1.792(9) . ?
P1 C1 1.797(10) . ?
C1 H1 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 H2 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 C4 1.412(13) . ?
C3 C8 1.414(13) . ?
C4 C5 1.381(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.409(16) . ?
C5 H5 0.9500 . ?
C6 C7 1.363(16) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(14) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
N13 N14B 1.19(2) . ?
N13 N14A 1.193(13) . ?
N14A N15A 1.163(16) . ?
N14B N15B 1.16(3) . ?
P2 C9 1.778(10) . ?
P2 C10 1.792(10) . ?
P2 C11B 1.814(16) . ?
P2 C11A 1.834(15) . ?
C9 H9 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 H10 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H11A 0.9800 . ?
C11A C12A 1.3900 . ?
C11A C16A 1.3900 . ?
C12A C13A 1.3900 . ?
C12A H12A 0.9500 . ?
C13A C14A 1.3900 . ?
C13A H13A 0.9500 . ?
C14A C15A 1.3900 . ?
C14A H14A 0.9500 . ?
C15A C16A 1.3900 . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C11B C12B 1.3900 . ?
C11B C16B 1.3900 . ?
C12B C13B 1.3900 . ?
C12B H12B 0.9500 . ?
C13B C14B 1.3900 . ?
C13B H13B 0.9500 . ?
C14B C15B 1.3900 . ?
C14B H14B 0.9500 . ?
C15B C16B 1.3900 . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
N16 N17 1.200(11) . ?
N17 N18 1.161(13) . ?
P3 C17 1.797(10) . ?
P3 C18 1.799(10) . ?
P3 C19 1.812(9) . ?
C17 H17 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 H18 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C19 C24 1.384(14) . ?
C19 C20 1.390(15) . ?
C20 C21 1.383(18) . ?
C20 H20 0.9500 . ?
C21 C22 1.34(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.39(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.397(17) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
N19 N20 1.181(12) . ?
N20 N21 1.156(13) . ?
P4 C26 1.781(10) . ?
P4 C25 1.805(10) . ?
P4 C27B 1.815(19) . ?
P4 C27A 1.821(18) . ?
C25 H25 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C26 H26 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C27A C28A 1.3900 . ?
C27A C32A 1.3900 . ?
C28A C29A 1.3900 . ?
C28A H28A 0.9500 . ?
C29A C30A 1.3900 . ?
C29A H29A 0.9500 . ?
C30A C31A 1.3900 . ?
C30A H30A 0.9500 . ?
C31A C32A 1.3900 . ?
C31A H31A 0.9500 . ?
C32A H32A 0.9500 . ?
C27B C28B 1.3900 . ?
C27B C32B 1.3900 . ?
C28B C29B 1.3900 . ?
C28B H28B 0.9500 . ?
C29B C30B 1.3900 . ?
C29B H29B 0.9500 . ?
C30B C31B 1.3900 . ?
C30B H30B 0.9500 . ?
C31B C32B 1.3900 . ?
C31B H31B 0.9500 . ?
C32B H32B 0.9500 . ?
N22 N23A 1.165(18) . ?
N22 N23B 1.17(2) . ?
N23A N24A 1.19(2) . ?
N23B N24B 1.20(2) . ?
Pd5 N37 2.049(8) . ?
Pd5 N25 2.071(7) . ?
Pd5 N34 2.148(8) . ?
Pd5 P5 2.230(2) . ?
Pd5 Pd7 3.2479(10) . ?
N25 N26 1.229(11) . ?
N25 Pd6 2.143(7) . ?
N26 N27 1.139(12) . ?
Pd6 N40 2.024(8) . ?
Pd6 N28 2.065(8) . ?
Pd6 P6 2.239(2) . ?
Pd6 Pd8 3.1758(9) . ?
N28 N29 1.227(12) . ?
N28 Pd7 2.131(8) . ?
N29 N30 1.160(13) . ?
Pd7 N43 2.029(9) . ?
Pd7 N31 2.050(8) . ?
Pd7 P7 2.232(3) . ?
N31 N32 1.215(12) . ?
N31 Pd8 2.160(7) . ?
N32 N33 1.145(13) . ?
Pd8 N46 2.015(8) . ?
Pd8 N34 2.059(8) . ?
Pd8 P8 2.232(3) . ?
N34 N35 1.221(11) . ?
N35 N36 1.143(11) . ?
P5 C34 1.798(11) . ?
P5 C33 1.802(10) . ?
P5 C35A 1.804(7) . ?
P5 C35B 1.853(8) . ?
C33 H33 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C34 H34 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C35A C36A 1.3900 . ?
C35A C40A 1.3900 . ?
C36A C37A 1.3900 . ?
C36A H36A 0.9500 . ?
C37A C38A 1.3900 . ?
C37A H37A 0.9500 . ?
C38A C39A 1.3900 . ?
C38A H38A 0.9500 . ?
C39A C40A 1.3900 . ?
C39A H39A 0.9500 . ?
C40A H40A 0.9500 . ?
C35B C36B 1.3900 . ?
C35B C40B 1.39(2) . ?
C36B C37B 1.390(19) . ?
C36B H36B 0.9500 . ?
C37B C38B 1.3900 . ?
C37B H37B 0.9500 . ?
C38B C39B 1.3900 . ?
C38B H38B 0.9500 . ?
C39B C40B 1.3900 . ?
C39B H39B 0.9500 . ?
C40B H40B 0.9500 . ?
N37 N38 1.180(14) . ?
N38 N39 1.167(15) . ?
P6 C43A 1.806(11) . ?
P6 C41 1.807(10) . ?
P6 C42 1.815(10) . ?
P6 C43B 1.849(15) . ?
C41 H41 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C42 H42 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C43A C44A 1.3900 . ?
C43A C48A 1.3900 . ?
C44A C45A 1.3900 . ?
C44A H44A 0.9500 . ?
C45A C46A 1.3900 . ?
C45A H45A 0.9500 . ?
C46A C47A 1.3900 . ?
C46A H46A 0.9500 . ?
C47A C48A 1.3900 . ?
C47A H47A 0.9500 . ?
C48A H48A 0.9500 . ?
C43B C44B 1.3900 . ?
C43B C48B 1.3900 . ?
C44B C45B 1.3900 . ?
C44B H44B 0.9500 . ?
C45B C46B 1.3900 . ?
C45B H45B 0.9500 . ?
C46B C47B 1.3900 . ?
C46B H46B 0.9500 . ?
C47B C48B 1.3900 . ?
C47B H47B 0.9500 . ?
C48B H48B 0.9500 . ?
N40 N41 1.192(13) . ?
N41 N42 1.159(14) . ?
P7 C49 1.792(12) . ?
P7 C50 1.818(13) . ?
P7 C51B 1.821(11) . ?
P7 C51A 1.823(9) . ?
C49 H49 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C50 H50 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C51A C52A 1.3900 . ?
C51A C56A 1.3900 . ?
C52A C53A 1.3900 . ?
C52A H52A 0.9500 . ?
C53A C54A 1.3900 . ?
C53A H53A 0.9500 . ?
C54A C55A 1.3900 . ?
C54A H54A 0.9500 . ?
C55A C56A 1.3900 . ?
C55A H55A 0.9500 . ?
C56A H56A 0.9500 . ?
C51B C52B 1.3900 . ?
C51B C56B 1.3900 . ?
C52B C53B 1.3900 . ?
C52B H52B 0.9500 . ?
C53B C54B 1.3900 . ?
C53B H53B 0.9500 . ?
C54B C55B 1.3900 . ?
C54B H54B 0.9500 . ?
C55B C56B 1.3900 . ?
C55B H55B 0.9500 . ?
C56B H56B 0.9500 . ?
N43 N45A 1.176(18) . ?
N43 N45B 1.179(18) . ?
N44A N45A 1.16(2) . ?
N44B N45B 1.17(2) . ?
P8 C59A 1.759(10) . ?
P8 C58 1.808(13) . ?
P8 C57 1.818(10) . ?
P8 C59B 1.879(12) . ?
C57 H57 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C58 H58 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C59A C60A 1.3900 . ?
C59A C64A 1.3900 . ?
C60A C61A 1.3900 . ?
C60A H60A 0.9500 . ?
C61A C62A 1.3900 . ?
C61A H61A 0.9500 . ?
C62A C63A 1.3900 . ?
C62A H62A 0.9500 . ?
C63A C64A 1.3900 . ?
C63A H63A 0.9500 . ?
C64A H64A 0.9500 . ?
C59B C60B 1.3900 . ?
C59B C64B 1.3900 . ?
C60B C61B 1.3900 . ?
C60B H60B 0.9500 . ?
C61B C62B 1.3900 . ?
C61B H61B 0.9500 . ?
C62B C63B 1.3900 . ?
C62B H62B 0.9500 . ?
C63B C64B 1.3900 . ?
C63B H63B 0.9500 . ?
C64B H64B 0.9500 . ?
N46 N47B 1.19(2) . ?
N46 N47A 1.197(16) . ?
N47A N48A 1.165(19) . ?
N47B N48B 1.16(3) . ?
C65 C66 1.3900 . ?
C65 C70 1.3900 . ?
C65 C71 1.475(15) . ?
C66 C67 1.3900 . ?
C66 H66 0.9500 . ?
C67 C68 1.3900 . ?
C67 H67 0.9500 . ?
C68 C69 1.3900 . ?
C68 H68 0.9500 . ?
C69 C70 1.3900 . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 H71 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C72 C73 1.3900 . ?
C72 C77 1.3900 . ?
C72 C78 1.533(16) . ?
C73 C74 1.3900 . ?
C73 H73 0.9500 . ?
C74 C75 1.3900 . ?
C74 H74 0.9500 . ?
C75 C76 1.3900 . ?
C75 H75 0.9500 . ?
C76 C77 1.3900 . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?
C78 H78 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C79 C80 1.3900 . ?
C79 C84 1.3900 . ?
C79 C85 1.55(2) . ?
C80 C81 1.3900 . ?
C80 H80 0.9500 . ?
C81 C82 1.3900 . ?
C81 H81 0.9500 . ?
C82 C83 1.3900 . ?
C82 H82 0.9500 . ?
C83 C84 1.3900 . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C85 H85D 0.9800 . ?
C85 H85E 0.9800 . ?
C85 H85F 0.9800 . ?
C86 C87 1.3900 . ?
C86 C91 1.3900 . ?
C86 C92 1.60(2) . ?
C87 C88 1.3900 . ?
C87 H87 0.9500 . ?
C88 C89 1.3900 . ?
C88 H88 0.9500 . ?
C89 C90 1.3900 . ?
C89 H89 0.9500 . ?
C90 C91 1.3900 . ?
C90 H90 0.9500 . ?
C91 H91 0.9500 . ?
C92 H92 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 P1 C3 C4 122.0(8) . . . . ?
C1 P1 C3 C4 -127.6(8) . . . . ?
Pd1 P1 C3 C4 -2.0(8) . . . . ?
C2 P1 C3 C8 -57.8(9) . . . . ?
C1 P1 C3 C8 52.6(9) . . . . ?
Pd1 P1 C3 C8 178.1(7) . . . . ?
C8 C3 C4 C5 -0.4(14) . . . . ?
P1 C3 C4 C5 179.7(7) . . . . ?
C3 C4 C5 C6 -0.3(15) . . . . ?
C4 C5 C6 C7 0.6(15) . . . . ?
C5 C6 C7 C8 -0.3(16) . . . . ?
C6 C7 C8 C3 -0.5(16) . . . . ?
C4 C3 C8 C7 0.8(15) . . . . ?
P1 C3 C8 C7 -179.4(8) . . . . ?
Pd1 N13 N14B N15B 103(35) . . . . ?
C9 P2 C11A C12A -37.5(14) . . . . ?
C10 P2 C11A C12A -148.2(10) . . . . ?
Pd2 P2 C11A C12A 82.3(12) . . . . ?
C9 P2 C11A C16A 146.6(11) . . . . ?
C10 P2 C11A C16A 35.9(14) . . . . ?
Pd2 P2 C11A C16A -93.6(12) . . . . ?
C16A C11A C12A C13A 0.0 . . . . ?
P2 C11A C12A C13A -176.0(19) . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
C14A C15A C16A C11A 0.0 . . . . ?
C12A C11A C16A C15A 0.0 . . . . ?
P2 C11A C16A C15A 175.9(19) . . . . ?
C9 P2 C11B C12B -47.2(14) . . . . ?
C10 P2 C11B C12B -158.0(11) . . . . ?
Pd2 P2 C11B C12B 76.3(13) . . . . ?
C9 P2 C11B C16B 135.6(12) . . . . ?
C10 P2 C11B C16B 24.8(15) . . . . ?
Pd2 P2 C11B C16B -100.9(13) . . . . ?
C16B C11B C12B C13B 0.0 . . . . ?
P2 C11B C12B C13B -177.3(19) . . . . ?
C11B C12B C13B C14B 0.0 . . . . ?
C12B C13B C14B C15B 0.0 . . . . ?
C13B C14B C15B C16B 0.0 . . . . ?
C14B C15B C16B C11B 0.0 . . . . ?
C12B C11B C16B C15B 0.0 . . . . ?
P2 C11B C16B C15B 177(2) . . . . ?
C17 P3 C19 C24 -159.7(8) . . . . ?
C18 P3 C19 C24 -48.1(9) . . . . ?
Pd3 P3 C19 C24 75.6(8) . . . . ?
C17 P3 C19 C20 21.3(10) . . . . ?
C18 P3 C19 C20 132.9(10) . . . . ?
Pd3 P3 C19 C20 -103.4(9) . . . . ?
C24 C19 C20 C21 1.0(18) . . . . ?
P3 C19 C20 C21 180.0(11) . . . . ?
C19 C20 C21 C22 -2(2) . . . . ?
C20 C21 C22 C23 2(2) . . . . ?
C21 C22 C23 C24 -1(2) . . . . ?
C20 C19 C24 C23 0.0(16) . . . . ?
P3 C19 C24 C23 -179.0(9) . . . . ?
C22 C23 C24 C19 -0.1(18) . . . . ?
C26 P4 C27A C28A -18.3(12) . . . . ?
C25 P4 C27A C28A -129.8(11) . . . . ?
Pd4 P4 C27A C28A 105.0(11) . . . . ?
C26 P4 C27A C32A 162.4(15) . . . . ?
C25 P4 C27A C32A 51.0(17) . . . . ?
Pd4 P4 C27A C32A -74.2(17) . . . . ?
C32A C27A C28A C29A 0.0 . . . . ?
P4 C27A C28A C29A -179.3(17) . . . . ?
C27A C28A C29A C30A 0.0 . . . . ?
C28A C29A C30A C31A 0.0 . . . . ?
C29A C30A C31A C32A 0.0 . . . . ?
C30A C31A C32A C27A 0.0 . . . . ?
C28A C27A C32A C31A 0.0 . . . . ?
P4 C27A C32A C31A 179.3(17) . . . . ?
C26 P4 C27B C28B -2.9(14) . . . . ?
C25 P4 C27B C28B -116.8(12) . . . . ?
Pd4 P4 C27B C28B 119.2(11) . . . . ?
C26 P4 C27B C32B 179.1(15) . . . . ?
C25 P4 C27B C32B 65.2(19) . . . . ?
Pd4 P4 C27B C32B -58.8(19) . . . . ?
C32B C27B C28B C29B 0.0 . . . . ?
P4 C27B C28B C29B -178(2) . . . . ?
C27B C28B C29B C30B 0.0 . . . . ?
C28B C29B C30B C31B 0.0 . . . . ?
C29B C30B C31B C32B 0.0 . . . . ?
C30B C31B C32B C27B 0.0 . . . . ?
C28B C27B C32B C31B 0.0 . . . . ?
P4 C27B C32B C31B 178.0(19) . . . . ?
C34 P5 C35A C36A -150.4(8) . . . . ?
C33 P5 C35A C36A -40.2(9) . . . . ?
Pd5 P5 C35A C36A 83.0(7) . . . . ?
C34 P5 C35A C40A 29.9(11) . . . . ?
C33 P5 C35A C40A 140.1(10) . . . . ?
Pd5 P5 C35A C40A -96.6(9) . . . . ?
C40A C35A C36A C37A 0.0 . . . . ?
P5 C35A C36A C37A -179.7(8) . . . . ?
C35A C36A C37A C38A 0.0 . . . . ?
C36A C37A C38A C39A 0.0 . . . . ?
C37A C38A C39A C40A 0.0 . . . . ?
C38A C39A C40A C35A 0.0 . . . . ?
C36A C35A C40A C39A 0.0 . . . . ?
P5 C35A C40A C39A 179.7(8) . . . . ?
C34 P5 C35B C36B -164.5(8) . . . . ?
C33 P5 C35B C36B -52.9(9) . . . . ?
Pd5 P5 C35B C36B 73.2(7) . . . . ?
C34 P5 C35B C40B 10.0(13) . . . . ?
C33 P5 C35B C40B 121.7(12) . . . . ?
Pd5 P5 C35B C40B -112.2(11) . . . . ?
C40B C35B C36B C37B 0.0(14) . . . . ?
P5 C35B C36B C37B 174.7(14) . . . . ?
C35B C36B C37B C38B 0.0(17) . . . . ?
C36B C37B C38B C39B 0.0(12) . . . . ?
C37B C38B C39B C40B 0.0 . . . . ?
C38B C39B C40B C35B 0.0(11) . . . . ?
C36B C35B C40B C39B 0.0(14) . . . . ?
P5 C35B C40B C39B -174.4(5) . . . . ?
C41 P6 C43A C44A -42.3(5) . . . . ?
C42 P6 C43A C44A -152.6(4) . . . . ?
Pd6 P6 C43A C44A 77.4(5) . . . . ?
C41 P6 C43A C48A 144.5(4) . . . . ?
C42 P6 C43A C48A 34.2(5) . . . . ?
Pd6 P6 C43A C48A -95.8(5) . . . . ?
C48A C43A C44A C45A 0.0 . . . . ?
P6 C43A C44A C45A -173.2(4) . . . . ?
C43A C44A C45A C46A 0.0 . . . . ?
C44A C45A C46A C47A 0.0 . . . . ?
C45A C46A C47A C48A 0.0 . . . . ?
C46A C47A C48A C43A 0.0 . . . . ?
C44A C43A C48A C47A 0.0 . . . . ?
P6 C43A C48A C47A 173.1(4) . . . . ?
C41 P6 C43B C44B -43.8(11) . . . . ?
C42 P6 C43B C44B -155.7(9) . . . . ?
Pd6 P6 C43B C44B 79.9(10) . . . . ?
C41 P6 C43B C48B 136.0(10) . . . . ?
C42 P6 C43B C48B 24.1(13) . . . . ?
Pd6 P6 C43B C48B -100.2(11) . . . . ?
C48B C43B C44B C45B 0.0 . . . . ?
P6 C43B C44B C45B 179.8(15) . . . . ?
C43B C44B C45B C46B 0.0 . . . . ?
C44B C45B C46B C47B 0.0 . . . . ?
C45B C46B C47B C48B 0.0 . . . . ?
C46B C47B C48B C43B 0.0 . . . . ?
C44B C43B C48B C47B 0.0 . . . . ?
P6 C43B C48B C47B -179.8(15) . . . . ?
C49 P7 C51A C52A 120.4(9) . . . . ?
C50 P7 C51A C52A -127.9(9) . . . . ?
Pd7 P7 C51A C52A -1.8(9) . . . . ?
C49 P7 C51A C56A -57.2(9) . . . . ?
C50 P7 C51A C56A 54.5(10) . . . . ?
Pd7 P7 C51A C56A -179.3(6) . . . . ?
C56A C51A C52A C53A 0.0 . . . . ?
P7 C51A C52A C53A -177.5(11) . . . . ?
C51A C52A C53A C54A 0.0 . . . . ?
C52A C53A C54A C55A 0.0 . . . . ?
C53A C54A C55A C56A 0.0 . . . . ?
C54A C55A C56A C51A 0.0 . . . . ?
C52A C51A C56A C55A 0.0 . . . . ?
P7 C51A C56A C55A 177.6(11) . . . . ?
C49 P7 C51B C52B 90.5(10) . . . . ?
C50 P7 C51B C52B -161.0(10) . . . . ?
Pd7 P7 C51B C52B -38.7(10) . . . . ?
C49 P7 C51B C56B -86.2(11) . . . . ?
C50 P7 C51B C56B 22.3(12) . . . . ?
Pd7 P7 C51B C56B 144.6(8) . . . . ?
C56B C51B C52B C53B 0.0 . . . . ?
P7 C51B C52B C53B -176.7(13) . . . . ?
C51B C52B C53B C54B 0.0 . . . . ?
C52B C53B C54B C55B 0.0 . . . . ?
C53B C54B C55B C56B 0.0 . . . . ?
C54B C55B C56B C51B 0.0 . . . . ?
C52B C51B C56B C55B 0.0 . . . . ?
P7 C51B C56B C55B 176.6(13) . . . . ?
C58 P8 C59A C60A 170.3(8) . . . . ?
C57 P8 C59A C60A 60.9(10) . . . . ?
Pd8 P8 C59A C60A -70.5(9) . . . . ?
C58 P8 C59A C64A -12.7(11) . . . . ?
C57 P8 C59A C64A -122.1(10) . . . . ?
Pd8 P8 C59A C64A 106.5(10) . . . . ?
C64A C59A C60A C61A 0.0 . . . . ?
P8 C59A C60A C61A 177.2(12) . . . . ?
C59A C60A C61A C62A 0.0 . . . . ?
C60A C61A C62A C63A 0.0 . . . . ?
C61A C62A C63A C64A 0.0 . . . . ?
C62A C63A C64A C59A 0.0 . . . . ?
C60A C59A C64A C63A 0.0 . . . . ?
P8 C59A C64A C63A -176.8(13) . . . . ?
C58 P8 C59B C60B -141.8(10) . . . . ?
C57 P8 C59B C60B 104.7(11) . . . . ?
Pd8 P8 C59B C60B -18.3(11) . . . . ?
C58 P8 C59B C64B 34.7(11) . . . . ?
C57 P8 C59B C64B -78.7(10) . . . . ?
Pd8 P8 C59B C64B 158.2(8) . . . . ?
C64B C59B C60B C61B 0.0 . . . . ?
P8 C59B C60B C61B 176.5(14) . . . . ?
C59B C60B C61B C62B 0.0 . . . . ?
C60B C61B C62B C63B 0.0 . . . . ?
C61B C62B C63B C64B 0.0 . . . . ?
C62B C63B C64B C59B 0.0 . . . . ?
C60B C59B C64B C63B 0.0 . . . . ?
P8 C59B C64B C63B -176.6(13) . . . . ?
Pd8 N46 N47B N48B 154(50) . . . . ?
C70 C65 C66 C67 0.0 . . . . ?
C71 C65 C66 C67 176.9(11) . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
C68 C69 C70 C65 0.0 . . . . ?
C66 C65 C70 C69 0.0 . . . . ?
C71 C65 C70 C69 -177.0(10) . . . . ?
C77 C72 C73 C74 0.0 . . . . ?
C78 C72 C73 C74 -177.5(10) . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
C74 C75 C76 C77 0.0 . . . . ?
C75 C76 C77 C72 0.0 . . . . ?
C73 C72 C77 C76 0.0 . . . . ?
C78 C72 C77 C76 177.4(10) . . . . ?
C84 C79 C80 C81 0.0 . . . . ?
C85 C79 C80 C81 177.3(19) . . . . ?
C79 C80 C81 C82 0.0 . . . . ?
C80 C81 C82 C83 0.0 . . . . ?
C81 C82 C83 C84 0.0 . . . . ?
C82 C83 C84 C79 0.0 . . . . ?
C80 C79 C84 C83 0.0 . . . . ?
C85 C79 C84 C83 -177.4(18) . . . . ?
C91 C86 C87 C88 0.0 . . . . ?
C92 C86 C87 C88 -178.8(14) . . . . ?
C86 C87 C88 C89 0.0 . . . . ?
C87 C88 C89 C90 0.0 . . . . ?
C88 C89 C90 C91 0.0 . . . . ?
C89 C90 C91 C86 0.0 . . . . ?
C87 C86 C91 C90 0.0 . . . . ?
C92 C86 C91 C90 178.8(14) . . . . ?
