#------------------------------------------------------------------------------
#$Date: 2020-04-04 07:18:08 +0300 (Sat, 04 Apr 2020) $
#$Revision: 250083 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/43/4134394.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_4134394
loop_
_publ_author_name
'Tamura, Yukari'
'Takezawa, Hiroki'
'Fujita, Makoto'
_publ_contact_author             'Makoto Fujita'
_publ_section_title
;
 A Double-Walled Knotted Cage for Guest-Adaptive Molecular Recognition.
;
_journal_issue                   12
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5504
_journal_page_last               5508
_journal_paper_doi               10.1021/jacs.0c00459
_journal_volume                  142
_journal_year                    2020
_chemical_formula_sum            'C713.58 H804.32 N114.89 O350.35 Pd24'
_chemical_formula_weight         19148.69
_space_group_crystal_system      tetragonal
_space_group_IT_number           122
_space_group_name_Hall           'I -4 2bw'
_space_group_name_H-M_alt        'I -4 2 d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   40.908(11)
_cell_length_b                   40.908(11)
_cell_length_c                   28.479(8)
_cell_measurement_reflns_used    9831
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      21.28
_cell_measurement_theta_min      2.17
_cell_volume                     47659(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1389
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            247406
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.460
_diffrn_reflns_theta_min         0.996
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             19547
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.967
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.130
_refine_ls_abs_structure_details
; 
 Flack x determined using 5412 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.144(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1803
_refine_ls_number_reflns         24590
_refine_ls_number_restraints     1034
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1422
_refine_ls_R_factor_gt           0.0858
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1799P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2218
_refine_ls_wR_factor_ref         0.2719
_reflns_Friedel_coverage         0.904
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                14782
_reflns_number_total             24590
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c00459_si_002.cif
_cod_data_source_block           i-42d
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 4134392--4134394.cif.
;
_cod_original_cell_volume        47657(28)
_cod_database_code               4134394
_shelx_shelxl_version_number     2017/1
_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   0.929
_shelx_estimated_absorpt_t_max   0.954
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'
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
Pd1A Pd 0.88000(13) 1.23396(6) 0.8726(2) 0.0704(13) Uani 0.758(19) 1 d D . P A
1
N11A N 0.8431(7) 1.2324(5) 0.8236(11) 0.150(13) Uani 0.758(19) 1 d D U P A 1
N12A N 0.8598(4) 1.2780(3) 0.8933(6) 0.084(5) Uani 0.758(19) 1 d D U P A 1
C85A C 0.8184(10) 1.2066(9) 0.8357(19) 0.23(2) Uani 0.758(19) 1 d D U P A 1
H85A H 0.809361 1.210971 0.866916 0.345 Uiso 0.758(19) 1 calc R U P A 1
H85B H 0.800784 1.206780 0.812421 0.345 Uiso 0.758(19) 1 calc R U P A 1
H85C H 0.829029 1.185082 0.835665 0.345 Uiso 0.758(19) 1 calc R U P A 1
C86A C 0.8578(12) 1.2272(14) 0.7768(13) 0.24(2) Uani 0.758(19) 1 d D U P A 1
H86A H 0.867489 1.205357 0.775389 0.365 Uiso 0.758(19) 1 calc R U P A 1
H86B H 0.840835 1.229234 0.752684 0.365 Uiso 0.758(19) 1 calc R U P A 1
H86C H 0.874760 1.243697 0.771430 0.365 Uiso 0.758(19) 1 calc R U P A 1
C87A C 0.8290(10) 1.2660(7) 0.8225(11) 0.165(14) Uani 0.758(19) 1 d D U P A 1
H87A H 0.840570 1.278535 0.797823 0.197 Uiso 0.758(19) 1 calc R U P A 1
H87B H 0.805836 1.264283 0.812923 0.197 Uiso 0.758(19) 1 calc R U P A 1
C88A C 0.8305(7) 1.2840(6) 0.8647(11) 0.150(11) Uani 0.758(19) 1 d D U P A 1
H88A H 0.810968 1.278771 0.883701 0.181 Uiso 0.758(19) 1 calc R U P A 1
H88B H 0.829582 1.307583 0.856908 0.181 Uiso 0.758(19) 1 calc R U P A 1
C89A C 0.8494(7) 1.2781(7) 0.9438(9) 0.121(9) Uani 0.758(19) 1 d D U P A 1
H89A H 0.868483 1.274112 0.963844 0.182 Uiso 0.758(19) 1 calc R U P A 1
H89B H 0.839837 1.299346 0.951564 0.182 Uiso 0.758(19) 1 calc R U P A 1
H89C H 0.833186 1.260840 0.948888 0.182 Uiso 0.758(19) 1 calc R U P A 1
C90A C 0.8841(6) 1.3042(4) 0.8860(14) 0.144(12) Uani 0.758(19) 1 d D U P A 1
H90A H 0.903942 1.294944 0.871889 0.216 Uiso 0.758(19) 1 calc R U P A 1
H90B H 0.889599 1.314242 0.916216 0.216 Uiso 0.758(19) 1 calc R U P A 1
H90C H 0.875007 1.320823 0.864941 0.216 Uiso 0.758(19) 1 calc R U P A 1
Pd1B Pd 0.8721(4) 1.2372(5) 0.8851(6) 0.110(5) Uani 0.242(19) 1 d D . P A 2
N11B N 0.8341(9) 1.2363(14) 0.8373(14) 0.13(2) Uani 0.242(19) 1 d D U P A 2
N12B N 0.8377(16) 1.2710(13) 0.907(2) 0.21(3) Uani 0.242(19) 1 d D U P A 2
C85B C 0.809(3) 1.211(2) 0.855(4) 0.18(4) Uani 0.242(19) 1 d D U P A 2
H85D H 0.801649 1.218006 0.886267 0.267 Uiso 0.242(19) 1 calc R U P A 2
H85E H 0.790889 1.210318 0.833380 0.267 Uiso 0.242(19) 1 calc R U P A 2
H85F H 0.819845 1.189900 0.857204 0.267 Uiso 0.242(19) 1 calc R U P A 2
C86B C 0.846(2) 1.227(2) 0.790(2) 0.13(3) Uani 0.242(19) 1 d D U P A 2
H86D H 0.862027 1.242682 0.778486 0.197 Uiso 0.242(19) 1 calc R U P A 2
H86E H 0.856657 1.205029 0.791641 0.197 Uiso 0.242(19) 1 calc R U P A 2
H86F H 0.827701 1.225448 0.767818 0.197 Uiso 0.242(19) 1 calc R U P A 2
C87B C 0.814(3) 1.2674(19) 0.829(2) 0.16(3) Uani 0.242(19) 1 d D U P A 2
H87C H 0.825672 1.281359 0.805188 0.187 Uiso 0.242(19) 1 calc R U P A 2
H87D H 0.792442 1.261900 0.816389 0.187 Uiso 0.242(19) 1 calc R U P A 2
C88B C 0.812(2) 1.285(2) 0.874(3) 0.19(3) Uani 0.242(19) 1 d D U P A 2
H88C H 0.789691 1.281515 0.888030 0.230 Uiso 0.242(19) 1 calc R U P A 2
H88D H 0.815165 1.308612 0.869862 0.230 Uiso 0.242(19) 1 calc R U P A 2
C89B C 0.819(2) 1.2576(18) 0.948(4) 0.19(4) Uani 0.242(19) 1 d D U P A 2
H89D H 0.806053 1.238706 0.938126 0.288 Uiso 0.242(19) 1 calc R U P A 2
H89E H 0.834508 1.250752 0.972589 0.288 Uiso 0.242(19) 1 calc R U P A 2
H89F H 0.804557 1.274510 0.960669 0.288 Uiso 0.242(19) 1 calc R U P A 2
C90B C 0.858(2) 1.2999(12) 0.922(3) 0.20(4) Uani 0.242(19) 1 d D U P A 2
H90D H 0.869791 1.308548 0.894893 0.294 Uiso 0.242(19) 1 calc R U P A 2
H90E H 0.843258 1.316913 0.934400 0.294 Uiso 0.242(19) 1 calc R U P A 2
H90F H 0.873210 1.293154 0.946320 0.294 Uiso 0.242(19) 1 calc R U P A 2
Pd2A Pd 0.76567(9) 1.13125(11) 1.0953(4) 0.0515(17) Uani 0.51(2) 1 d D . P B 1
N9A N 0.7275(5) 1.1236(6) 1.0508(11) 0.079(8) Uani 0.51(2) 1 d D U P B 1
N10A N 0.7381(8) 1.1659(7) 1.1324(10) 0.101(11) Uani 0.51(2) 1 d D U P B 1
C79A C 0.7082(10) 1.0948(9) 1.066(2) 0.108(15) Uani 0.51(2) 1 d D U P B 1
H79A H 0.684916 1.098997 1.060919 0.162 Uiso 0.51(2) 1 calc R U P B 1
H79B H 0.712075 1.090797 1.099612 0.162 Uiso 0.51(2) 1 calc R U P B 1
H79C H 0.714937 1.075581 1.048006 0.162 Uiso 0.51(2) 1 calc R U P B 1
C80A C 0.7387(11) 1.1186(10) 1.0017(14) 0.113(13) Uani 0.51(2) 1 d D U P B 1
H80A H 0.751478 1.137666 0.991566 0.170 Uiso 0.51(2) 1 calc R U P B 1
H80B H 0.752434 1.099002 1.000021 0.170 Uiso 0.51(2) 1 calc R U P B 1
H80C H 0.719757 1.115975 0.981040 0.170 Uiso 0.51(2) 1 calc R U P B 1
C81A C 0.7090(10) 1.1547(7) 1.0579(12) 0.105(11) Uani 0.51(2) 1 d D U P B 1
H81A H 0.719851 1.172235 1.039789 0.125 Uiso 0.51(2) 1 calc R U P B 1
H81B H 0.686661 1.151953 1.045243 0.125 Uiso 0.51(2) 1 calc R U P B 1
C82A C 0.7068(8) 1.1647(9) 1.1068(12) 0.114(11) Uani 0.51(2) 1 d D U P B 1
H82A H 0.692056 1.149328 1.123345 0.136 Uiso 0.51(2) 1 calc R U P B 1
H82B H 0.696605 1.186590 1.108020 0.136 Uiso 0.51(2) 1 calc R U P B 1
C83A C 0.7563(12) 1.1965(10) 1.121(2) 0.114(14) Uani 0.51(2) 1 d D U P B 1
H83A H 0.776985 1.196674 1.138839 0.170 Uiso 0.51(2) 1 calc R U P B 1
H83B H 0.760895 1.197348 1.087627 0.170 Uiso 0.51(2) 1 calc R U P B 1
H83C H 0.743161 1.215442 1.130444 0.170 Uiso 0.51(2) 1 calc R U P B 1
C84A C 0.7280(15) 1.1674(12) 1.1839(12) 0.144(19) Uani 0.51(2) 1 d D U P B 1
H84A H 0.747546 1.168314 1.203696 0.216 Uiso 0.51(2) 1 calc R U P B 1
H84B H 0.714636 1.186933 1.189286 0.216 Uiso 0.51(2) 1 calc R U P B 1
H84C H 0.715247 1.147856 1.191795 0.216 Uiso 0.51(2) 1 calc R U P B 1
Pd2B Pd 0.76526(18) 1.13051(19) 1.1103(5) 0.090(3) Uani 0.49(2) 1 d D . P B 2
N9B N 0.7302(9) 1.1195(8) 1.0602(15) 0.14(2) Uani 0.49(2) 1 d D U P B 2
N10B N 0.7384(5) 1.1738(5) 1.1127(12) 0.077(10) Uani 0.49(2) 1 d D U P B 2
C79B C 0.7175(11) 1.0854(7) 1.057(2) 0.11(2) Uani 0.49(2) 1 d D U P B 2
H79D H 0.709899 1.078269 1.087952 0.168 Uiso 0.49(2) 1 calc R U P B 2
H79E H 0.699356 1.084640 1.034617 0.168 Uiso 0.49(2) 1 calc R U P B 2
H79F H 0.735056 1.070846 1.046259 0.168 Uiso 0.49(2) 1 calc R U P B 2
C80B C 0.7413(15) 1.1284(15) 1.0115(18) 0.17(3) Uani 0.49(2) 1 d D U P B 2
H80D H 0.749975 1.150714 1.011494 0.254 Uiso 0.49(2) 1 calc R U P B 2
H80E H 0.758502 1.113185 1.001411 0.254 Uiso 0.49(2) 1 calc R U P B 2
H80F H 0.722803 1.126979 0.989769 0.254 Uiso 0.49(2) 1 calc R U P B 2
C81B C 0.7001(7) 1.1401(8) 1.072(2) 0.18(3) Uani 0.49(2) 1 d D U P B 2
H81C H 0.683387 1.138374 1.047341 0.212 Uiso 0.49(2) 1 calc R U P B 2
H81D H 0.690307 1.132758 1.102378 0.212 Uiso 0.49(2) 1 calc R U P B 2
C82B C 0.7122(8) 1.1748(6) 1.0765(18) 0.13(2) Uani 0.49(2) 1 d D U P B 2
H82C H 0.721007 1.182583 1.046149 0.156 Uiso 0.49(2) 1 calc R U P B 2
H82D H 0.694288 1.189579 1.086409 0.156 Uiso 0.49(2) 1 calc R U P B 2
C83B C 0.7573(8) 1.2054(7) 1.1073(17) 0.075(11) Uani 0.49(2) 1 d D U P B 2
H83D H 0.775639 1.201974 1.085665 0.112 Uiso 0.49(2) 1 calc R U P B 2
H83E H 0.765709 1.212314 1.137950 0.112 Uiso 0.49(2) 1 calc R U P B 2
H83F H 0.742867 1.222394 1.094687 0.112 Uiso 0.49(2) 1 calc R U P B 2
C84B C 0.7239(15) 1.1650(15) 1.158(2) 0.23(4) Uani 0.49(2) 1 d D U P B 2
H84D H 0.741020 1.164329 1.182283 0.345 Uiso 0.49(2) 1 calc R U P B 2
H84E H 0.707439 1.181355 1.167022 0.345 Uiso 0.49(2) 1 calc R U P B 2
H84F H 0.713486 1.143493 1.155869 0.345 Uiso 0.49(2) 1 calc R U P B 2
N1 N 0.9726(3) 0.8762(4) 0.6508(4) 0.081(4) Uani 1 1 d D . . . .
C1 C 0.9633(3) 0.9061(4) 0.6652(5) 0.080(4) Uani 1 1 d D . . . .
H1 H 0.964302 0.923753 0.643558 0.096 Uiso 1 1 calc R U . C 3
C2 C 0.9521(3) 0.9123(4) 0.7114(5) 0.068(3) Uani 1 1 d D . . . .
H2 H 0.946209 0.933760 0.720869 0.082 Uiso 1 1 calc R U . . .
C3 C 0.9500(3) 0.8863(4) 0.7423(5) 0.067(4) Uani 1 1 d D . . . .
C4 C 0.9578(4) 0.8565(4) 0.7274(6) 0.078(4) Uani 1 1 d D . . . .
H4 H 0.955531 0.838165 0.747616 0.093 Uiso 1 1 calc R U . . .
C5 C 0.9700(5) 0.8525(6) 0.6799(8) 0.112(8) Uani 1 1 d D . . . .
H5 H 0.976197 0.831241 0.669868 0.134 Uiso 1 1 calc R U . D 2
Pd3A Pd 1.00335(9) 0.87649(13) 0.59185(13) 0.0532(9) Uani 0.504(4) 1 d D . P E
1
N7A N 0.9674(5) 0.8609(9) 0.5459(8) 0.076(11) Uani 0.504(4) 1 d D U P E 1
N8A N 1.0348(5) 0.8700(9) 0.5363(8) 0.106(13) Uani 0.504(4) 1 d D U P E 1
C73A C 0.9446(13) 0.8879(11) 0.535(3) 0.11(2) Uani 0.504(4) 1 d D U P E 1
H73A H 0.933961 0.895530 0.563383 0.162 Uiso 0.504(4) 1 calc R U P E 1
H73B H 0.956859 0.906026 0.520387 0.162 Uiso 0.504(4) 1 calc R U P E 1
H73C H 0.928033 0.880168 0.512409 0.162 Uiso 0.504(4) 1 calc R U P E 1
C74A C 0.9470(9) 0.8318(9) 0.5597(16) 0.084(11) Uani 0.504(4) 1 d D U P E 1
H74A H 0.927018 0.831260 0.540655 0.126 Uiso 0.504(4) 1 calc R U P E 1
H74B H 0.941089 0.833424 0.592996 0.126 Uiso 0.504(4) 1 calc R U P E 1
H74C H 0.959501 0.811696 0.554471 0.126 Uiso 0.504(4) 1 calc R U P E 1
C75A C 0.9838(7) 0.8491(11) 0.5022(10) 0.116(17) Uani 0.504(4) 1 d D U P E 1
H75A H 0.990018 0.825807 0.505626 0.139 Uiso 0.504(4) 1 calc R U P E 1
H75B H 0.968816 0.851071 0.475048 0.139 Uiso 0.504(4) 1 calc R U P E 1
C76A C 1.0133(7) 0.8692(10) 0.4943(10) 0.109(13) Uani 0.504(4) 1 d D U P E 1
H76A H 1.006603 0.891754 0.486209 0.130 Uiso 0.504(4) 1 calc R U P E 1
H76B H 1.025699 0.860212 0.467369 0.130 Uiso 0.504(4) 1 calc R U P E 1
C77A C 1.0556(8) 0.8399(10) 0.5386(14) 0.115(18) Uani 0.504(4) 1 d D U P E 1
H77A H 1.069617 0.840890 0.566501 0.173 Uiso 0.504(4) 1 calc R U P E 1
H77B H 1.041609 0.820507 0.540386 0.173 Uiso 0.504(4) 1 calc R U P E 1
H77C H 1.069321 0.838586 0.510406 0.173 Uiso 0.504(4) 1 calc R U P E 1
C78A C 1.0577(10) 0.8982(12) 0.5316(19) 0.16(3) Uani 0.504(4) 1 d D U P E 1
H78A H 1.072017 0.899021 0.559127 0.239 Uiso 0.504(4) 1 calc R U P E 1
H78B H 1.070907 0.895432 0.503193 0.239 Uiso 0.504(4) 1 calc R U P E 1
H78C H 1.045142 0.918525 0.529418 0.239 Uiso 0.504(4) 1 calc R U P E 1
N4A N 1.1095(7) 1.0414(7) 1.3649(12) 0.070(8) Uani 0.504(4) 1 d D U P E 1
C37A C 1.0794(8) 1.0478(11) 1.3508(17) 0.069(9) Uani 0.504(4) 1 d D U P E 1
H37A H 1.061652 1.036073 1.364262 0.083 Uiso 0.504(4) 1 calc R U P E 1
C38A C 1.0731(9) 1.0709(11) 1.3171(16) 0.061(8) Uani 0.504(4) 1 d D U P E 1
H38A H 1.051264 1.077796 1.311430 0.073 Uiso 0.504(4) 1 calc R U P E 1
C39A C 1.0989(10) 1.0844(15) 1.291(2) 0.070(11) Uani 0.504(4) 1 d D U P E 1
C40A C 1.1301(10) 1.0732(12) 1.3021(17) 0.098(13) Uani 0.504(4) 1 d D U P E 1
H40A H 1.147818 1.078573 1.281830 0.117 Uiso 0.504(4) 1 calc R U P E 1
C41A C 1.1361(7) 1.0548(10) 1.3410(15) 0.085(11) Uani 0.504(4) 1 d D U P E 1
H41A H 1.157769 1.051218 1.351698 0.102 Uiso 0.504(4) 1 calc R U P E 1
Pd3B Pd 1.00134(15) 0.86128(14) 0.59976(19) 0.0779(14) Uani 0.423(4) 1 d D . P
E 2
N7B N 0.9640(9) 0.8475(14) 0.5553(14) 0.126(18) Uani 0.423(4) 1 d D U P E 2
N8B N 1.0312(10) 0.8472(11) 0.5447(10) 0.137(15) Uani 0.423(4) 1 d D U P E 2
C73B C 0.9484(17) 0.8781(16) 0.539(2) 0.108(19) Uani 0.423(4) 1 d D U P E 2
H73D H 0.960062 0.886610 0.511993 0.162 Uiso 0.423(4) 1 calc R U P E 2
H73E H 0.949236 0.894287 0.564855 0.162 Uiso 0.423(4) 1 calc R U P E 2
H73F H 0.925577 0.873812 0.531125 0.162 Uiso 0.423(4) 1 calc R U P E 2
C74B C 0.9393(19) 0.8246(18) 0.575(2) 0.15(2) Uani 0.423(4) 1 d D U P E 2
H74D H 0.950165 0.804478 0.585573 0.232 Uiso 0.423(4) 1 calc R U P E 2
H74E H 0.928555 0.834942 0.602286 0.232 Uiso 0.423(4) 1 calc R U P E 2
H74F H 0.922925 0.819366 0.551376 0.232 Uiso 0.423(4) 1 calc R U P E 2
C75B C 0.9786(13) 0.8290(15) 0.515(2) 0.165(19) Uani 0.423(4) 1 d D U P E 2
H75C H 0.979801 0.805533 0.523591 0.198 Uiso 0.423(4) 1 calc R U P E 2
H75D H 0.964006 0.830993 0.487532 0.198 Uiso 0.423(4) 1 calc R U P E 2
C76B C 1.0118(12) 0.8405(18) 0.5018(14) 0.168(17) Uani 0.423(4) 1 d D U P E 2
H76C H 1.022915 0.823593 0.482708 0.202 Uiso 0.423(4) 1 calc R U P E 2
H76D H 1.010089 0.860641 0.482770 0.202 Uiso 0.423(4) 1 calc R U P E 2
C77B C 1.0515(17) 0.8173(14) 0.5548(17) 0.17(2) Uani 0.423(4) 1 d D U P E 2
H77D H 1.064592 0.821053 0.583096 0.248 Uiso 0.423(4) 1 calc R U P E 2
H77E H 1.037006 0.798548 0.559805 0.248 Uiso 0.423(4) 1 calc R U P E 2
H77F H 1.065939 0.812959 0.528152 0.248 Uiso 0.423(4) 1 calc R U P E 2
C78B C 1.0555(18) 0.8735(15) 0.535(2) 0.16(2) Uani 0.423(4) 1 d D U P E 2
H78D H 1.068322 0.877935 0.563100 0.243 Uiso 0.423(4) 1 calc R U P E 2
H78E H 1.070092 0.866454 0.509440 0.243 Uiso 0.423(4) 1 calc R U P E 2
H78F H 1.043946 0.893411 0.525186 0.243 Uiso 0.423(4) 1 calc R U P E 2
N4B N 1.1233(9) 1.0368(9) 1.3551(11) 0.066(9) Uani 0.423(4) 1 d D U P E 2
C37B C 1.0914(10) 1.0449(13) 1.3496(19) 0.066(10) Uani 0.423(4) 1 d D U P E 2
H37B H 1.075092 1.035842 1.369424 0.079 Uiso 0.423(4) 1 calc R U P E 2
C38B C 1.0830(11) 1.0668(15) 1.314(2) 0.076(13) Uani 0.423(4) 1 d D U P E 2
H38B H 1.060695 1.069133 1.305706 0.091 Uiso 0.423(4) 1 calc R U P E 2
C39B C 1.1064(14) 1.0855(15) 1.291(3) 0.073(13) Uani 0.423(4) 1 d D U P E 2
C40B C 1.1393(12) 1.0767(11) 1.2974(14) 0.084(11) Uani 0.423(4) 1 d D U P E 2
H40B H 1.156196 1.087099 1.279958 0.101 Uiso 0.423(4) 1 calc R U P E 2
C41B C 1.1465(10) 1.0527(11) 1.3295(15) 0.084(11) Uani 0.423(4) 1 d D U P E 2
H41B H 1.168801 1.046948 1.334195 0.101 Uiso 0.423(4) 1 calc R U P E 2
Pd3C Pd 0.9921(7) 0.8875(7) 0.5897(9) 0.072(7) Uani 0.072(4) 1 d . . P E 3
O1 O 0.93459(19) 0.92422(19) 0.8043(3) 0.0514(18) Uani 1 1 d . . . . .
O2 O 0.86485(17) 1.01417(17) 0.9946(2) 0.0447(16) Uani 1 1 d . . . . .
O3 O 0.92761(17) 1.07222(16) 0.8682(3) 0.0481(17) Uani 1 1 d . . . . .
O4 O 0.89434(17) 0.92775(16) 0.9366(3) 0.0449(16) Uani 1 1 d . . . . .
O5 O 0.91389(19) 1.04221(18) 0.9506(3) 0.0505(18) Uani 1 1 d . . . . .
O6 O 0.95410(17) 0.98516(19) 0.8179(3) 0.0495(17) Uani 1 1 d . . . . .
O7 O 1.0641(2) 1.1186(2) 1.2469(3) 0.071(2) Uani 1 1 d . . . . .
O8 O 0.91653(19) 1.1560(2) 1.1980(3) 0.0558(19) Uani 1 1 d . . . . .
O9 O 0.98055(19) 1.20527(17) 1.0639(3) 0.0495(17) Uani 1 1 d . . . . .
O10 O 1.0038(3) 1.1357(2) 1.2649(3) 0.068(2) Uani 1 1 d . . . . .
O11 O 0.9470(2) 1.1962(2) 1.1433(3) 0.060(2) Uani 1 1 d . . . . .
O12 O 1.0623(2) 1.17975(19) 1.1332(3) 0.0552(19) Uani 1 1 d . . . . .
N2 N 0.7916(2) 1.0916(3) 1.0811(4) 0.064(3) Uani 1 1 d . . . . .
N3 N 0.8978(4) 1.1896(3) 0.8575(5) 0.080(4) Uani 1 1 d . . . . .
N5 N 0.8027(3) 1.1396(3) 1.1460(5) 0.073(3) Uani 1 1 d . . . . .
C6 C 0.7878(3) 1.0623(3) 1.1009(5) 0.061(3) Uani 1 1 d . . . . .
H6 H 0.772082 1.060121 1.125167 0.073 Uiso 1 1 calc R U . . .
C7 C 0.8057(3) 1.0347(3) 1.0881(4) 0.054(3) Uani 1 1 d . . . . .
H7 H 0.802679 1.014530 1.104037 0.065 Uiso 1 1 calc R U . . .
C8 C 0.8283(3) 1.0374(3) 1.0509(4) 0.051(3) Uani 1 1 d . . . . .
C9 C 0.8328(3) 1.0684(3) 1.0305(5) 0.061(3) Uani 1 1 d . . . . .
H9 H 0.848409 1.071123 1.006042 0.073 Uiso 1 1 calc R U . . .
C10 C 0.8152(3) 1.0941(3) 1.0454(5) 0.059(3) Uani 1 1 d . . . . .
H10 H 0.818834 1.114799 1.031196 0.070 Uiso 1 1 calc R U . . .
C11 C 0.8869(3) 1.1641(3) 0.8815(6) 0.070(4) Uani 1 1 d . . . . .
H11 H 0.868212 1.166830 0.900929 0.084 Uiso 1 1 calc R U . . .
C12 C 0.9013(3) 1.1337(3) 0.8795(5) 0.062(3) Uani 1 1 d . . . . .
H12 H 0.893032 1.116253 0.897925 0.074 Uiso 1 1 calc R U . . .
C13 C 0.9288(3) 1.1287(3) 0.8498(4) 0.057(3) Uani 1 1 d . . . . .
C14 C 0.9388(4) 1.1561(4) 0.8252(5) 0.074(4) Uani 1 1 d . . . . .
H14 H 0.957063 1.154337 0.804808 0.089 Uiso 1 1 calc R U . . .
C15 C 0.9236(5) 1.1853(3) 0.8289(7) 0.084(5) Uani 1 1 d . . . . .
H15 H 0.931368 1.203266 0.810834 0.101 Uiso 1 1 calc R U . . .
C16 C 0.9417(3) 0.8925(3) 0.7912(4) 0.055(3) Uani 1 1 d . . . . .
C17 C 0.9407(3) 0.8725(3) 0.8300(5) 0.061(3) Uani 1 1 d . . . . .
H17 H 0.944621 0.849603 0.830780 0.073 Uiso 1 1 calc R U . . .
C18 C 0.9326(3) 0.8931(3) 0.8687(5) 0.056(3) Uani 1 1 d . . . . .
H18 H 0.929773 0.886313 0.900383 0.068 Uiso 1 1 calc R U . . .
C19 C 0.9296(3) 0.9237(3) 0.8523(4) 0.049(2) Uani 1 1 d . . . . .
C20 C 0.8468(3) 1.0098(3) 1.0354(4) 0.048(2) Uani 1 1 d . . . . .
C21 C 0.8513(3) 0.9782(3) 1.0508(4) 0.054(3) Uani 1 1 d . . . . .
H21 H 0.841943 0.968574 1.078042 0.064 Uiso 1 1 calc R U . . .
C22 C 0.8724(3) 0.9628(3) 1.0185(4) 0.053(3) Uani 1 1 d . . . . .
H22 H 0.879706 0.940744 1.019968 0.063 Uiso 1 1 calc R U . . .
C23 C 0.8805(2) 0.9847(2) 0.9855(4) 0.042(2) Uani 1 1 d . . . . .
C24 C 0.9440(3) 1.0970(3) 0.8468(4) 0.055(3) Uani 1 1 d . . . . .
C25 C 0.9730(3) 1.0858(3) 0.8309(5) 0.065(3) Uani 1 1 d . . . . .
H25 H 0.989490 1.098438 0.816067 0.078 Uiso 1 1 calc R U . . .
C26 C 0.9743(3) 1.0522(3) 0.8401(5) 0.063(3) Uani 1 1 d . . . . .
H26 H 0.991603 1.037751 0.832032 0.075 Uiso 1 1 calc R U . . .
C27 C 0.9458(2) 1.0443(3) 0.8632(4) 0.049(3) Uani 1 1 d . . . . .
C28 C 0.9235(2) 0.9549(3) 0.8746(4) 0.046(2) Uani 1 1 d . . . . .
C29 C 0.9060(2) 0.9564(2) 0.9177(4) 0.042(2) Uani 1 1 d . . . . .
C30 C 0.9009(3) 0.9849(3) 0.9419(4) 0.044(2) Uani 1 1 d . . . . .
C31 C 0.9155(2) 1.0142(3) 0.9247(4) 0.044(2) Uani 1 1 d . . . . .
C32 C 0.9316(2) 1.0144(3) 0.8822(4) 0.046(2) Uani 1 1 d . . . . .
C33 C 0.9356(2) 0.9854(3) 0.8576(4) 0.043(2) Uani 1 1 d . . . . .
C34 C 0.8617(3) 0.9188(3) 0.9215(5) 0.056(3) Uani 1 1 d . . . . .
H34A H 0.861592 0.915495 0.887435 0.084 Uiso 1 1 calc R U . . .
H34B H 0.846394 0.936336 0.929683 0.084 Uiso 1 1 calc R U . . .
H34C H 0.855057 0.898548 0.937205 0.084 Uiso 1 1 calc R U . . .
C35 C 0.9331(3) 1.0417(3) 0.9922(5) 0.067(3) Uani 1 1 d . . . . .
H35A H 0.955631 1.047977 0.984651 0.101 Uiso 1 1 calc R U . . .
H35B H 0.932931 1.019651 1.005602 0.101 Uiso 1 1 calc R U . . .
H35C H 0.924025 1.057177 1.015014 0.101 Uiso 1 1 calc R U . . .
C36 C 0.9366(3) 0.9956(3) 0.7759(4) 0.059(3) Uani 1 1 d . . . . .
H36A H 0.952167 0.999340 0.750402 0.089 Uiso 1 1 calc R U . . .
H36B H 0.924656 1.015838 0.782565 0.089 Uiso 1 1 calc R U . . .
H36C H 0.921035 0.978505 0.766597 0.089 Uiso 1 1 calc R U . . .
C42 C 0.8274(3) 1.1583(3) 1.1310(6) 0.070(4) Uani 1 1 d . . . . .
H42 H 0.825223 1.169969 1.102337 0.084 Uiso 1 1 calc R U . . .
C43 C 0.8554(3) 1.1608(3) 1.1560(5) 0.062(3) Uani 1 1 d . . . . .
H43 H 0.872862 1.173781 1.144177 0.075 Uiso 1 1 calc R U . . .
C44 C 0.8590(3) 1.1450(3) 1.1982(6) 0.072(4) Uani 1 1 d . . . . .
C45 C 0.8316(4) 1.1264(4) 1.2141(6) 0.078(4) Uani 1 1 d . . . . .
H45 H 0.832687 1.115419 1.243463 0.093 Uiso 1 1 calc R U . . .
C46 C 0.8043(3) 1.1242(3) 1.1884(6) 0.069(4) Uani 1 1 d . . . . .
H46 H 0.786217 1.111894 1.199506 0.083 Uiso 1 1 calc R U . . .
N6 N 0.9137(3) 1.2358(2) 0.9257(4) 0.067(3) Uani 1 1 d . . . . .
C47 C 0.9435(3) 1.2469(3) 0.9173(5) 0.064(3) Uani 1 1 d . . . . .
H47 H 0.947719 1.257076 0.887916 0.077 Uiso 1 1 calc R U . . .
C48 C 0.9688(3) 1.2446(3) 0.9490(4) 0.058(3) Uani 1 1 d . . . . .
H48 H 0.989629 1.253848 0.942513 0.069 Uiso 1 1 calc R U . . .
C49 C 0.9628(3) 1.2282(2) 0.9912(4) 0.054(3) Uani 1 1 d . . . . .
C50 C 0.9312(3) 1.2158(3) 1.0003(5) 0.054(3) Uani 1 1 d . . . . .
H50 H 0.926565 1.205042 1.029110 0.065 Uiso 1 1 calc R U . . .
C51 C 0.9064(3) 1.2196(3) 0.9660(5) 0.064(3) Uani 1 1 d . . . . .
H51 H 0.885134 1.211086 0.971052 0.076 Uiso 1 1 calc R U . . .
C52 C 1.1158(4) 1.1310(4) 1.2355(5) 0.074(4) Uani 1 1 d . . . . .
H52 H 1.138975 1.131166 1.237504 0.088 Uiso 1 1 calc R U . . .
C53 C 1.0976(5) 1.1110(3) 1.2573(5) 0.079(4) Uani 1 1 d D . . . .
C54 C 1.0973(4) 1.1530(3) 1.2079(5) 0.072(4) Uani 1 1 d . . . . .
H54 H 1.105338 1.169930 1.188082 0.087 Uiso 1 1 calc R U . . .
C55 C 1.0650(3) 1.1448(3) 1.2158(5) 0.060(3) Uani 1 1 d . . . . .
C56 C 0.8899(4) 1.1443(3) 1.2238(5) 0.065(3) Uani 1 1 d . . . . .
C57 C 0.9005(3) 1.1358(3) 1.2680(5) 0.070(4) Uani 1 1 d . . . . .
H57 H 0.887662 1.127028 1.292724 0.083 Uiso 1 1 calc R U . . .
C58 C 0.9337(4) 1.1426(3) 1.2692(5) 0.069(4) Uani 1 1 d . . . . .
H58 H 0.947669 1.139705 1.295611 0.083 Uiso 1 1 calc R U . . .
C59 C 0.9433(4) 1.1543(3) 1.2258(5) 0.062(3) Uani 1 1 d . . . . .
C60 C 0.9877(3) 1.2247(3) 1.0256(4) 0.053(3) Uani 1 1 d . . . . .
C61 C 1.0177(3) 1.2386(3) 1.0328(4) 0.054(3) Uani 1 1 d . . . . .
H61 H 1.028612 1.253302 1.012250 0.064 Uiso 1 1 calc R U . . .
C62 C 1.0294(3) 1.2272(3) 1.0765(4) 0.054(3) Uani 1 1 d . . . . .
H62 H 1.049693 1.232643 1.090752 0.065 Uiso 1 1 calc R U . . .
C63 C 1.0064(3) 1.2073(3) 1.0940(4) 0.053(3) Uani 1 1 d . . . . .
C64 C 1.0347(4) 1.1575(3) 1.1988(5) 0.061(3) Uani 1 1 d . . . . .
C65 C 1.0047(4) 1.1529(3) 1.2227(4) 0.062(3) Uani 1 1 d . . . . .
C66 C 0.9736(3) 1.1639(3) 1.2033(4) 0.055(3) Uani 1 1 d . . . . .
C67 C 0.9756(3) 1.1827(3) 1.1616(4) 0.050(3) Uani 1 1 d . . . . .
C68 C 1.0038(3) 1.1880(3) 1.1380(4) 0.055(3) Uani 1 1 d . . . . .
C69 C 1.0332(3) 1.1747(3) 1.1567(4) 0.051(3) Uani 1 1 d . . . . .
C70 C 1.0138(4) 1.1560(4) 1.3040(5) 0.082(4) Uani 1 1 d . . . . .
H70A H 1.037235 1.160548 1.301698 0.122 Uiso 1 1 calc R U . . .
H70B H 1.009186 1.144621 1.333494 0.122 Uiso 1 1 calc R U . . .
H70C H 1.001605 1.176667 1.303160 0.122 Uiso 1 1 calc R U . . .
C71 C 0.9328(4) 1.2220(3) 1.1709(5) 0.067(3) Uani 1 1 d . . . . .
H71A H 0.945653 1.242086 1.166722 0.101 Uiso 1 1 calc R U . . .
H71B H 0.932936 1.215768 1.204071 0.101 Uiso 1 1 calc R U . . .
H71C H 0.910308 1.225871 1.160590 0.101 Uiso 1 1 calc R U . . .
C72 C 1.0669(4) 1.1558(4) 1.0959(5) 0.072(4) Uani 1 1 d . . . . .
H72A H 1.048015 1.156241 1.074793 0.107 Uiso 1 1 calc R U . . .
H72B H 1.069146 1.133974 1.109625 0.107 Uiso 1 1 calc R U . . .
H72C H 1.086752 1.161180 1.078146 0.107 Uiso 1 1 calc R U . . .
N1A N 0.8299(5) 1.1761(5) 0.9902(11) 0.186(15) Uani 1 1 d D . . . .
O1A O 0.8289(4) 1.1958(4) 0.9575(8) 0.154(8) Uani 1 1 d D . . . .
O2A O 0.8072(4) 1.1739(4) 1.0182(6) 0.128(5) Uani 1 1 d D . . . .
O3A O 0.8535(4) 1.1583(8) 0.9967(13) 0.33(3) Uani 1 1 d D . . . .
N1B N 0.8508(7) 1.2438(9) 1.0735(13) 0.138(13) Uani 0.5 1 d D U P F -1
O1B O 0.8505(8) 1.2572(7) 1.0370(12) 0.134(10) Uani 0.5 1 d D U P F -1
O2B O 0.8723(6) 1.2225(9) 1.0809(14) 0.182(17) Uani 0.5 1 d D U P F -1
O3B O 0.8272(9) 1.2493(12) 1.1003(15) 0.184(15) Uani 0.5 1 d D U P F -1
N1C N 1.2173(15) 0.9899(12) 1.2132(13) 0.17(2) Uani 0.58(3) 1 d D U P G 1
O1C O 1.2325(18) 0.9941(15) 1.2510(15) 0.29(3) Uani 0.58(3) 1 d D U P G 1
O2C O 1.2250(10) 1.0054(12) 1.1776(13) 0.19(2) Uani 0.58(3) 1 d D U P G 1
O3C O 1.2094(9) 0.9604(10) 1.2056(10) 0.153(14) Uani 0.58(3) 1 d D U P G 1
O61W O 1.2135(14) 0.992(3) 1.197(3) 0.22(4) Uani 0.42(3) 1 d . . P G 2
O63W O 1.1976(9) 1.0144(8) 1.2494(10) 0.103(13) Uani 0.42(3) 1 d . . P G 2
N1D N 0.8705(10) 1.1268(7) 1.4146(12) 0.153(13) Uani 0.5 1 d D U P H 1
O1D O 0.8409(11) 1.1333(11) 1.412(2) 0.233(19) Uani 0.5 1 d D U P H 1
O2D O 0.8861(10) 1.1121(6) 1.3828(11) 0.168(13) Uani 0.5 1 d D U P H 1
O3D O 0.8884(14) 1.1378(8) 1.4473(15) 0.23(2) Uani 0.5 1 d D U P H 1
O32W O 1.001(2) 1.0338(19) 1.3337(14) 0.14(4) Uani 0.25(5) 1 d . . P I 1
O72W O 0.9856(9) 1.0024(14) 1.3257(14) 0.23(2) Uani 0.75(5) 1 d . . P I 2
O73W O 0.988(2) 1.0761(14) 1.355(4) 0.33(7) Uani 0.38(2) 1 d . . P I 2
O1W O 0.6310(9) 1.1516(12) 1.1398(11) 0.31(2) Uani 1 1 d . . . . .
O2W O 0.8192(4) 1.2524(4) 0.6735(6) 0.147(7) Uani 1 1 d . . . . .
O3W O 0.7252(9) 1.0812(7) 1.1796(12) 0.244(15) Uani 1 1 d . . . . .
O4W O 0.8177(9) 1.1191(8) 1.3337(11) 0.281(18) Uani 1 1 d . . . . .
O5W O 0.9412(10) 1.1277(5) 1.3891(6) 0.243(17) Uani 1 1 d . . . . .
O6W O 1.1937(6) 1.1293(6) 1.3159(9) 0.189(9) Uani 1 1 d . . . . .
O7W O 1.2267(10) 1.0678(8) 1.302(3) 0.38(4) Uani 1 1 d . . . . .
O11W O 0.7887(7) 1.2101(8) 1.2242(10) 0.228(12) Uani 1 1 d . . . . .
O12W O 0.7736(8) 1.1673(7) 1.2935(10) 0.215(11) Uani 1 1 d . . . . .
O13W O 0.9936(10) 0.9505(8) 0.5666(12) 0.255(14) Uani 1 1 d . . . . .
O14W O 1.1355(9) 0.9080(16) 0.5967(16) 0.35(3) Uani 1 1 d . . . . .
O15W O 0.7658(5) 1.2508(8) 0.7344(8) 0.213(12) Uani 1 1 d . . . . .
O16W O 0.6364(5) 1.1995(6) 1.2052(18) 0.29(2) Uani 1 1 d . . . . .
O18W O 0.8421(16) 1.1483(12) 1.4844(17) 0.22(3) Uani 0.5 1 d . . P . .
O23W O 0.9838(7) 0.7817(8) 0.3858(7) 0.216(12) Uani 1 1 d . . . . .
O25W O 1.1117(14) 1.250000 1.125000 0.27(2) Uani 1 2 d S T P . .
O26W O 0.7436(6) 1.2048(8) 0.7962(10) 0.227(13) Uani 1 1 d . . . . .
O28W O 1.1027(13) 1.175(3) 1.454(3) 0.20(5) Uani 0.25 1 d . . P . .
O29W O 0.7056(11) 1.1421(8) 0.8903(14) 0.32(3) Uani 1 1 d . . . . .
O30W O 0.750000 1.307(2) 0.875000 0.35(8) Uani 0.5 2 d S T P . .
O50W O 1.0570(11) 0.7683(10) 0.4578(18) 0.19(3) Uani 0.45(4) 1 d . . P J 1
O53W O 1.029(2) 0.8125(12) 0.3995(12) 0.21(4) Uani 0.45(4) 1 d . . P J 1
O51W O 1.0906(13) 0.7739(9) 0.4702(12) 0.17(2) Uani 0.55(4) 1 d . . P J 2
O52W O 1.0453(11) 0.8066(9) 0.4175(14) 0.130(14) Uani 0.55(4) 1 d . . P J 2
O75W O 0.750000 1.244(2) 0.875000 0.21(3) Uiso 0.5 2 d S . P . .
O77W O 1.256(2) 0.997(2) 1.305(3) 0.18(3) Uiso 0.25 1 d . . P . .
O78W O 1.2880(8) 1.0162(9) 1.3726(13) 0.267(16) Uani 1 1 d . . . . .
O79W O 1.0052(18) 1.0383(17) 1.474(2) 0.18(2) Uiso 0.3333 1 d . . P . .
O80W O 1.2713(17) 1.0781(17) 1.302(3) 0.24(3) Uiso 0.5 1 d . . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
H H 0.0000 0.0000 '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
N3 Pd1A N6 86.9(5) . . ?
N3 Pd1A N11A 95.3(6) . . ?
N6 Pd1A N11A 175.1(11) . . ?
N3 Pd1A N12A 175.1(8) . . ?
N6 Pd1A N12A 91.5(5) . . ?
N11A Pd1A N12A 85.9(6) . . ?
C86A N11A C87A 106(2) . . ?
C86A N11A C85A 112(3) . . ?
C87A N11A C85A 113(2) . . ?
C86A N11A Pd1A 108(2) . . ?
C87A N11A Pd1A 105.5(12) . . ?
C85A N11A Pd1A 111(2) . . ?
C88A N12A C90A 110(2) . . ?
C88A N12A C89A 107.5(19) . . ?
C90A N12A C89A 109(2) . . ?
C88A N12A Pd1A 108.3(10) . . ?
C90A N12A Pd1A 108.9(13) . . ?
C89A N12A Pd1A 112.9(13) . . ?
C88A C87A N11A 116.6(18) . . ?
C87A C88A N12A 114.8(17) . . ?
N6 Pd1B N12B 115(2) . . ?
N6 Pd1B N11B 172.5(18) . . ?
N12B Pd1B N11B 72(2) . . ?
N6 Pd1B N3 78.1(8) . . ?
N12B Pd1B N3 164(2) . . ?
N11B Pd1B N3 95.8(17) . . ?
C86B N11B C85B 110(4) . . ?
C86B N11B C87B 104(3) . . ?
C85B N11B C87B 105(4) . . ?
C86B N11B Pd1B 111(5) . . ?
C85B N11B Pd1B 107(6) . . ?
C87B N11B Pd1B 119(4) . . ?
C90B N12B C89B 110(4) . . ?
C90B N12B C88B 105(3) . . ?
C89B N12B C88B 105(4) . . ?
C90B N12B Pd1B 104(3) . . ?
C89B N12B Pd1B 110(3) . . ?
C88B N12B Pd1B 123(3) . . ?
C88B C87B N11B 107(2) . . ?
C87B C88B N12B 107(2) . . ?
N2 Pd2A N9A 99.0(8) . . ?
N2 Pd2A N10A 160.9(12) . . ?
N9A Pd2A N10A 90.3(11) . . ?
N2 Pd2A N5 83.7(5) . . ?
N9A Pd2A N5 175.5(10) . . ?
N10A Pd2A N5 86.1(10) . . ?
C79A N9A C80A 110(3) . . ?
C79A N9A C81A 112(2) . . ?
C80A N9A C81A 114(3) . . ?
C79A N9A Pd2A 110(2) . . ?
C80A N9A Pd2A 112(2) . . ?
C81A N9A Pd2A 99.9(17) . . ?
C82A N10A C83A 111(3) . . ?
C82A N10A C84A 104(3) . . ?
C83A N10A C84A 108(3) . . ?
C82A N10A Pd2A 101.2(16) . . ?
C83A N10A Pd2A 101(2) . . ?
C84A N10A Pd2A 131(3) . . ?
C82A C81A N9A 114(2) . . ?
C81A C82A N10A 115(2) . . ?
N5 Pd2B N9B 168.9(15) . . ?
N5 Pd2B N10B 104.1(9) . . ?
N9B Pd2B N10B 81.0(10) . . ?
N5 Pd2B N2 87.0(5) . . ?
N9B Pd2B N2 85.2(10) . . ?
N10B Pd2B N2 158.4(14) . . ?
N5 Pd2B C84B 98.0(19) . . ?
N9B Pd2B C84B 92(2) . . ?
N10B Pd2B C84B 34.5(10) . . ?
N2 Pd2B C84B 163.5(14) . . ?
C79B N9B C80B 106(3) . . ?
C79B N9B C81B 104(2) . . ?
C80B N9B C81B 109(3) . . ?
C79B N9B Pd2B 119(3) . . ?
C80B N9B Pd2B 112(3) . . ?
C81B N9B Pd2B 106(2) . . ?
C84B N10B C82B 109(3) . . ?
C84B N10B C83B 120(3) . . ?
C82B N10B C83B 106(2) . . ?
C84B N10B Pd2B 92(2) . . ?
C82B N10B Pd2B 112.3(15) . . ?
C83B N10B Pd2B 116.8(18) . . ?
C82B C81B N9B 106(2) . . ?
N10B C82B C81B 105(2) . . ?
N10B C84B Pd2B 53.5(17) . . ?
C5 N1 C1 117.8(13) . . ?
C5 N1 Pd3B 107.2(13) . . ?
C1 N1 Pd3B 132.6(13) . . ?
C5 N1 Pd3C 141.8(16) . . ?
C1 N1 Pd3C 99.8(15) . . ?
C5 N1 Pd3A 125.1(13) . . ?
C1 N1 Pd3A 114.1(12) . . ?
N1 C1 C2 122.6(16) . . ?
N1 C1 Pd3C 49.1(10) . . ?
C2 C1 Pd3C 168.5(14) . . ?
C3 C2 C1 118.3(14) . . ?
C4 C3 C2 119.2(13) . . ?
C4 C3 C16 121.3(14) . . ?
C2 C3 C16 119.3(12) . . ?
C3 C4 C5 118.9(18) . . ?
N1 C5 C4 123.2(17) . . ?
N1 C5 Pd3B 45.2(9) . . ?
C4 C5 Pd3B 163.0(15) . . ?
N8A Pd3A N4A 91.4(12) . 3_577 ?
N8A Pd3A N7A 85.3(10) . . ?
N4A Pd3A N7A 176.4(13) 3_577 . ?
N8A Pd3A N1 171.9(12) . . ?
N4A Pd3A N1 88.6(11) 3_577 . ?
N7A Pd3A N1 94.4(8) . . ?
C73A N7A C75A 110(3) . . ?
C73A N7A C74A 107(2) . . ?
C75A N7A C74A 102(2) . . ?
C73A N7A Pd3A 111(3) . . ?
C75A N7A Pd3A 107.8(15) . . ?
C74A N7A Pd3A 118(2) . . ?
C76A N8A C78A 109(3) . . ?
C76A N8A C77A 111(2) . . ?
C78A N8A C77A 106(2) . . ?
C76A N8A Pd3A 104.7(15) . . ?
C78A N8A Pd3A 111(2) . . ?
C77A N8A Pd3A 115(2) . . ?
C76A C75A N7A 108(2) . . ?
C75A C76A N8A 112(2) . . ?
C37A N4A C41A 120(2) . . ?
C37A N4A Pd3A 126(2) . 4_757 ?
C41A N4A Pd3A 111.8(19) . 4_757 ?
N4A C37A C38A 122(2) . . ?
C37A C38A C39A 120(2) . . ?
C40A C39A C38A 116(2) . . ?
C40A C39A C53 115(3) . . ?
C38A C39A C53 128(3) . . ?
C41A C40A C39A 122(3) . . ?
C40A C41A N4A 118(2) . . ?
N1 Pd3B N4B 82.1(10) . 3_577 ?
N1 Pd3B N7B 95.6(12) . . ?
N4B Pd3B N7B 177.2(17) 3_577 . ?
N1 Pd3B N8B 177.9(12) . . ?
N4B Pd3B N8B 98.2(16) 3_577 . ?
N7B Pd3B N8B 84.0(17) . . ?
N1 Pd3B C5 27.6(6) . . ?
N4B Pd3B C5 81.0(10) 3_577 . ?
N7B Pd3B C5 97.7(14) . . ?
N8B Pd3B C5 154.5(12) . . ?
C73B N7B C74B 111(3) . . ?
C73B N7B C75B 112(3) . . ?
C74B N7B C75B 104(3) . . ?
C73B N7B Pd3B 106(4) . . ?
C74B N7B Pd3B 116(4) . . ?
C75B N7B Pd3B 108(3) . . ?
C76B N8B C78B 109(3) . . ?
C76B N8B C77B 108(3) . . ?
C78B N8B C77B 105(3) . . ?
C76B N8B Pd3B 111(3) . . ?
C78B N8B Pd3B 110(3) . . ?
C77B N8B Pd3B 114(2) . . ?
C76B C75B N7B 113(3) . . ?
N8B C76B C75B 110(3) . . ?
C37B N4B C41B 120(3) . . ?
C37B N4B Pd3B 123(3) . 4_757 ?
C41B N4B Pd3B 117(2) . 4_757 ?
N4B C37B C38B 119(3) . . ?
C37B C38B C39B 122(3) . . ?
C38B C39B C40B 117(2) . . ?
C38B C39B C53 122(4) . . ?
C40B C39B C53 120(4) . . ?
C41B C40B C39B 118(3) . . ?
N4B C41B C40B 123(3) . . ?
N1 Pd3C C1 31.1(7) . . ?
C19 O1 C16 106.5(9) . . ?
C23 O2 C20 106.9(8) . . ?
C24 O3 C27 108.0(8) . . ?
C29 O4 C34 114.6(8) . . ?
C31 O5 C35 114.3(9) . . ?
C33 O6 C36 114.0(8) . . ?
C55 O7 C53 105.8(11) . . ?
C59 O8 C56 107.8(10) . . ?
C63 O9 C60 107.4(9) . . ?
C65 O10 C70 111.5(10) . . ?
C67 O11 C71 115.1(10) . . ?
C69 O12 C72 111.4(9) . . ?
C6 N2 C10 116.7(11) . . ?
C6 N2 Pd2A 126.1(9) . . ?
C10 N2 Pd2A 117.1(9) . . ?
C6 N2 Pd2B 117.2(9) . . ?
C10 N2 Pd2B 125.8(9) . . ?
C11 N3 C15 118.3(12) . . ?
C11 N3 Pd1A 118.7(13) . . ?
C15 N3 Pd1A 122.3(10) . . ?
C11 N3 Pd1B 109.2(12) . . ?
C15 N3 Pd1B 131.5(11) . . ?
C42 N5 C46 120.7(13) . . ?
C42 N5 Pd2B 124.0(13) . . ?
C46 N5 Pd2B 115.3(10) . . ?
C42 N5 Pd2A 114.6(12) . . ?
C46 N5 Pd2A 124.2(10) . . ?
N2 C6 C7 123.9(11) . . ?
C6 C7 C8 118.4(11) . . ?
C9 C8 C7 117.9(11) . . ?
C9 C8 C20 120.9(11) . . ?
C7 C8 C20 121.1(11) . . ?
C10 C9 C8 120.2(12) . . ?
C9 C10 N2 122.7(12) . . ?
N3 C11 C12 123.0(15) . . ?
C11 C12 C13 119.6(12) . . ?
C14 C13 C12 114.7(11) . . ?
C14 C13 C24 124.9(13) . . ?
C12 C13 C24 120.4(10) . . ?
C15 C14 C13 122.8(15) . . ?
N3 C15 C14 121.5(14) . . ?
C17 C16 O1 109.6(10) . . ?
C17 C16 C3 132.2(11) . . ?
O1 C16 C3 118.1(11) . . ?
C16 C17 C18 106.1(10) . . ?
C19 C18 C17 107.6(11) . . ?
C18 C19 O1 110.3(10) . . ?
C18 C19 C28 133.3(11) . . ?
O1 C19 C28 116.4(10) . . ?
C21 C20 O2 108.3(9) . . ?
C21 C20 C8 135.6(11) . . ?
O2 C20 C8 116.1(10) . . ?
C20 C21 C22 107.2(10) . . ?
C23 C22 C21 108.0(10) . . ?
C22 C23 O2 109.6(9) . . ?
C22 C23 C30 136.3(10) . . ?
O2 C23 C30 114.0(8) . . ?
C25 C24 O3 109.2(10) . . ?
C25 C24 C13 134.8(11) . . ?
O3 C24 C13 115.7(10) . . ?
C24 C25 C26 107.8(11) . . ?
C27 C26 C25 106.7(11) . . ?
O3 C27 C26 108.2(10) . . ?
O3 C27 C32 116.2(9) . . ?
C26 C27 C32 135.6(10) . . ?
C29 C28 C33 115.3(9) . . ?
C29 C28 C19 120.2(10) . . ?
C33 C28 C19 124.4(10) . . ?
C30 C29 O4 118.3(9) . . ?
C30 C29 C28 123.3(10) . . ?
O4 C29 C28 118.3(9) . . ?
C29 C30 C31 118.4(10) . . ?
C29 C30 C23 119.9(9) . . ?
C31 C30 C23 121.7(9) . . ?
O5 C31 C32 119.6(9) . . ?
O5 C31 C30 119.8(9) . . ?
C32 C31 C30 120.5(9) . . ?
C31 C32 C33 119.7(10) . . ?
C31 C32 C27 121.5(10) . . ?
C33 C32 C27 118.8(10) . . ?
O6 C33 C32 119.3(9) . . ?
O6 C33 C28 118.0(9) . . ?
C32 C33 C28 122.5(10) . . ?
N5 C42 C43 121.1(16) . . ?
C42 C43 C44 120.9(13) . . ?
C43 C44 C45 116.4(15) . . ?
C43 C44 C56 122.5(11) . . ?
C45 C44 C56 120.8(15) . . ?
C46 C45 C44 121.1(17) . . ?
C45 C46 N5 119.7(13) . . ?
C47 N6 C51 121.4(11) . . ?
C47 N6 Pd1A 120.0(10) . . ?
C51 N6 Pd1A 117.3(9) . . ?
C47 N6 Pd1B 130.6(11) . . ?
C51 N6 Pd1B 107.9(10) . . ?
N6 C47 C48 123.4(12) . . ?
C47 C48 C49 117.7(12) . . ?
C48 C49 C50 119.4(12) . . ?
C48 C49 C60 121.0(11) . . ?
C50 C49 C60 119.5(11) . . ?
C49 C50 C51 119.2(11) . . ?
N6 C51 C50 118.8(12) . . ?
C53 C52 C54 111.6(15) . . ?
C52 C53 O7 108.7(12) . . ?
C52 C53 C39A 142(2) . . ?
O7 C53 C39A 110(2) . . ?
C52 C53 C39B 129(3) . . ?
O7 C53 C39B 122(3) . . ?
C55 C54 C52 105.3(14) . . ?
C54 C55 O7 108.6(11) . . ?
C54 C55 C64 133.2(13) . . ?
O7 C55 C64 118.2(12) . . ?
C57 C56 O8 108.7(12) . . ?
C57 C56 C44 137.2(12) . . ?
O8 C56 C44 114.0(11) . . ?
C56 C57 C58 106.4(12) . . ?
C59 C58 C57 108.8(13) . . ?
O8 C59 C58 108.3(12) . . ?
O8 C59 C66 114.9(11) . . ?
C58 C59 C66 136.8(14) . . ?
C61 C60 O9 108.1(10) . . ?
C61 C60 C49 134.7(11) . . ?
O9 C60 C49 116.8(10) . . ?
C60 C61 C62 107.4(10) . . ?
C63 C62 C61 106.8(11) . . ?
C62 C63 O9 110.3(10) . . ?
C62 C63 C68 133.3(11) . . ?
O9 C63 C68 116.4(10) . . ?
C69 C64 C65 116.4(12) . . ?
C69 C64 C55 120.8(13) . . ?
C65 C64 C55 122.8(12) . . ?
O10 C65 C64 120.4(13) . . ?
O10 C65 C66 117.3(12) . . ?
C64 C65 C66 122.2(11) . . ?
C67 C66 C59 124.5(12) . . ?
C67 C66 C65 115.7(11) . . ?
C59 C66 C65 119.7(11) . . ?
C68 C67 O11 117.8(10) . . ?
C68 C67 C66 123.6(11) . . ?
O11 C67 C66 118.6(10) . . ?
C67 C68 C69 118.4(10) . . ?
C67 C68 C63 124.4(11) . . ?
C69 C68 C63 117.2(11) . . ?
O12 C69 C64 117.0(11) . . ?
O12 C69 C68 119.6(10) . . ?
C64 C69 C68 123.4(12) . . ?
O3A N1A O2A 117(2) . . ?
O3A N1A O1A 122.0(19) . . ?
O2A N1A O1A 120.9(17) . . ?
O1B N1B O3B 117(3) . . ?
O1B N1B O2B 119(3) . . ?
O3B N1B O2B 124(3) . . ?
O2C N1C O1C 120(4) . . ?
O2C N1C O3C 114(4) . . ?
O1C N1C O3C 114(4) . . ?
O1D N1D O2D 123(4) . . ?
O1D N1D O3D 122(4) . . ?
O2D N1D O3D 114(4) . . ?
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
Pd1A N3 2.002(13) . ?
Pd1A N6 2.047(11) . ?
Pd1A N11A 2.058(15) . ?
Pd1A N12A 2.066(14) . ?
N11A C86A 1.48(3) . ?
N11A C87A 1.49(2) . ?
N11A C85A 1.50(2) . ?
N12A C88A 1.471(19) . ?
N12A C90A 1.48(2) . ?
N12A C89A 1.50(2) . ?
C87A C88A 1.41(2) . ?
Pd1B N6 2.059(19) . ?
Pd1B N12B 2.06(3) . ?
Pd1B N11B 2.07(3) . ?
Pd1B N3 2.35(3) . ?
N11B C86B 1.50(3) . ?
N11B C85B 1.52(3) . ?
N11B C87B 1.52(3) . ?
N12B C90B 1.50(3) . ?
N12B C89B 1.51(3) . ?
N12B C88B 1.52(3) . ?
C87B C88B 1.49(3) . ?
Pd2A N2 1.980(12) . ?
Pd2A N9A 2.04(2) . ?
Pd2A N10A 2.10(2) . ?
Pd2A N5 2.120(15) . ?
N9A C79A 1.48(2) . ?
N9A C80A 1.49(3) . ?
N9A C81A 1.49(2) . ?
N10A C82A 1.47(2) . ?
N10A C83A 1.49(2) . ?
N10A C84A 1.53(3) . ?
C81A C82A 1.45(2) . ?
Pd2B N5 1.875(16) . ?
Pd2B N9B 2.07(2) . ?
Pd2B N10B 2.087(19) . ?
Pd2B N2 2.095(14) . ?
Pd2B C84B 2.59(5) . ?
N9B C79B 1.49(3) . ?
N9B C80B 1.51(3) . ?
N9B C81B 1.53(3) . ?
N10B C84B 1.47(3) . ?
N10B C82B 1.49(2) . ?
N10B C83B 1.51(2) . ?
C81B C82B 1.51(3) . ?
N1 C5 1.28(3) . ?
N1 C1 1.35(2) . ?
N1 Pd3B 1.964(13) . ?
N1 Pd3C 1.97(3) . ?
N1 Pd3A 2.096(12) . ?
C1 C2 1.41(2) . ?
C1 Pd3C 2.57(3) . ?
C2 C3 1.38(2) . ?
C3 C4 1.328(19) . ?
C3 C16 1.456(19) . ?
C4 C5 1.45(3) . ?
C5 Pd3B 2.64(2) . ?
Pd3A N8A 2.056(19) . ?
Pd3A N4A 2.07(3) 3_577 ?
Pd3A N7A 2.070(19) . ?
N7A C73A 1.48(3) . ?
N7A C75A 1.50(2) . ?
N7A C74A 1.51(2) . ?
N8A C76A 1.48(2) . ?
N8A C78A 1.49(2) . ?
N8A C77A 1.50(3) . ?
C75A C76A 1.48(3) . ?
N4A C37A 1.32(2) . ?
N4A C41A 1.39(2) . ?
C37A C38A 1.37(2) . ?
C38A C39A 1.40(2) . ?
C39A C40A 1.39(2) . ?
C39A C53 1.45(2) . ?
C40A C41A 1.36(2) . ?
Pd3B N4B 2.04(3) 3_577 ?
Pd3B N7B 2.06(3) . ?
Pd3B N8B 2.07(2) . ?
N7B C73B 1.48(3) . ?
N7B C74B 1.49(3) . ?
N7B C75B 1.50(3) . ?
N8B C76B 1.48(3) . ?
N8B C78B 1.49(3) . ?
N8B C77B 1.50(3) . ?
C75B C76B 1.49(3) . ?
N4B C37B 1.36(2) . ?
N4B C41B 1.36(3) . ?
C37B C38B 1.39(3) . ?
C38B C39B 1.39(3) . ?
C39B C40B 1.41(3) . ?
C39B C53 1.46(2) . ?
C40B C41B 1.37(3) . ?
O1 C19 1.381(14) . ?
O1 C16 1.381(14) . ?
O2 C23 1.389(12) . ?
O2 C20 1.389(13) . ?
O3 C24 1.359(13) . ?
O3 C27 1.373(13) . ?
O4 C29 1.377(13) . ?
O4 C34 1.450(13) . ?
O5 C31 1.364(13) . ?
O5 C35 1.422(15) . ?
O6 C33 1.361(13) . ?
O6 C36 1.458(13) . ?
O7 C55 1.390(16) . ?
O7 C53 1.43(2) . ?
O8 C59 1.351(17) . ?
O8 C56 1.397(15) . ?
O9 C63 1.363(14) . ?
O9 C60 1.380(14) . ?
O10 C65 1.391(15) . ?
O10 C70 1.447(16) . ?
O11 C67 1.396(15) . ?
O11 C71 1.439(16) . ?
O12 C69 1.382(15) . ?
O12 C72 1.457(16) . ?
N2 C6 1.332(18) . ?
N2 C10 1.407(17) . ?
N3 C11 1.327(19) . ?
N3 C15 1.34(2) . ?
N5 C42 1.336(17) . ?
N5 C46 1.36(2) . ?
C6 C7 1.392(18) . ?
C7 C8 1.410(17) . ?
C8 C9 1.406(17) . ?
C8 C20 1.428(16) . ?
C9 C10 1.344(17) . ?
C11 C12 1.375(17) . ?
C12 C13 1.421(19) . ?
C13 C14 1.384(19) . ?
C13 C24 1.440(17) . ?
C14 C15 1.35(2) . ?
C16 C17 1.375(18) . ?
C17 C18 1.427(17) . ?
C18 C19 1.343(16) . ?
C19 C28 1.447(15) . ?
C20 C21 1.379(17) . ?
C21 C22 1.411(17) . ?
C22 C23 1.342(15) . ?
C23 C30 1.494(16) . ?
C24 C25 1.351(18) . ?
C25 C26 1.399(18) . ?
C26 C27 1.377(16) . ?
C27 C32 1.458(16) . ?
C28 C29 1.424(16) . ?
C28 C33 1.424(16) . ?
C29 C30 1.371(14) . ?
C30 C31 1.427(15) . ?
C31 C32 1.376(16) . ?
C32 C33 1.389(15) . ?
C42 C43 1.354(19) . ?
C43 C44 1.37(2) . ?
C44 C45 1.429(19) . ?
C44 C56 1.46(2) . ?
C45 C46 1.34(2) . ?
N6 C47 1.325(18) . ?
N6 C51 1.357(18) . ?
C47 C48 1.376(18) . ?
C48 C49 1.396(17) . ?
C49 C50 1.415(17) . ?
C49 C60 1.421(18) . ?
C50 C51 1.416(18) . ?
C52 C53 1.27(2) . ?
C52 C54 1.42(2) . ?
C54 C55 1.38(2) . ?
C55 C64 1.432(19) . ?
C56 C57 1.38(2) . ?
C57 C58 1.39(2) . ?
C58 C59 1.383(19) . ?
C59 C66 1.451(19) . ?
C60 C61 1.369(17) . ?
C61 C62 1.412(17) . ?
C62 C63 1.343(17) . ?
C63 C68 1.486(17) . ?
C64 C69 1.395(18) . ?
C64 C65 1.41(2) . ?
C65 C66 1.46(2) . ?
C66 C67 1.417(18) . ?
C67 C68 1.350(18) . ?
C68 C69 1.421(17) . ?
N1A O3A 1.223(19) . ?
N1A O2A 1.229(19) . ?
N1A O1A 1.23(2) . ?
N1B O1B 1.17(2) . ?
N1B O3B 1.25(2) . ?
N1B O2B 1.26(2) . ?
N1C O2C 1.24(3) . ?
N1C O1C 1.25(3) . ?
N1C O3C 1.27(3) . ?
N1D O1D 1.24(3) . ?
N1D O2D 1.26(3) . ?
N1D O3D 1.27(2) . ?
O72W O72W 1.19(7) 2_775 ?
