#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:01:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179227 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/47/4314739.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_4314739
loop_
_publ_author_name
'Kazuhiro Uehara'
'Ko Kasai'
'Noritaka Mizuno'
_publ_contact_author_address
;
Department of Applied Chemistry, School of Engineering,
The University of Tokyo,
7-3-1 Hongo, Bunkyo-ku Tokyo 113-8656, Japan
;
_publ_contact_author_email       tmizuno@mail.ecc.u-tokyo.ac.jp
_publ_contact_author_fax         +81-3-5841-7220
_publ_contact_author_name        'Noritaka Mizuno'
_publ_contact_author_phone       +81-3-5841-7272
_publ_section_title
;
 Synthetic and Computational Studies on Factors Controlling Structures of
 Molecular Triangles and Squares and Their Equilibrium in Solutions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2008
_journal_page_last               2015
_journal_paper_doi               10.1021/ic100011a
_journal_volume                  49
_journal_year                    2010
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C54 N18 O18 Pd3'
_chemical_formula_sum            'C54 N18 O18 Pd3'
_chemical_formula_weight         1507.92
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_audit_creation_date             2009-08-24T12:00:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 103.5100(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.3242(3)
_cell_length_b                   15.0804(3)
_cell_length_c                   17.3223(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     4400.33(14)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12165
_diffrn_reflns_theta_full        29.53
_diffrn_reflns_theta_max         29.53
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0
_exptl_crystal_size_mid          0
_exptl_crystal_size_min          0
_refine_diff_density_max         0.904
_refine_diff_density_min         -1.745
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         12165
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_gt           0.0848
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1803P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2382
_reflns_number_gt                9274
_reflns_number_total             12165
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100011a_si_002_2.cif
_cod_data_source_block           mizuno_3a_squeezed
_cod_database_code               4314739
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
Pd1 Pd 0.76530(4) 0.57069(5) -0.09483(4) 0.0527(2) Uani 1 d . . E
Pd2 Pd 0.31544(4) 0.92924(5) 0.35506(4) 0.0525(2) Uani 1 d . . D
Pd3 Pd 1.07616(5) 0.75001(5) 0.66584(4) 0.04545(17) Uani 1 d . . .
N401 N 0.2453(7) 0.6841(7) 0.4386(7) 0.068(2) Uiso 1 d . . .
N402 N 0.8503(8) 0.8147(8) -0.1641(7) 0.076(3) Uiso 1 d . . .
N403 N 0.6407(8) 0.9851(9) 0.1250(8) 0.086(3) Uiso 1 d . . .
N404 N 0.5441(8) 0.5120(8) 0.2357(8) 0.081(3) Uiso 1 d . . .
N405 N 0.9339(12) 0.3732(12) 0.3335(12) 0.114(5) Uiso 1 d . . .
N406 N 0.2441(12) 0.8724(12) 0.0191(12) 0.113(5) Uiso 1 d . . .
O416 O 0.291(3) 0.934(3) 0.068(3) 0.142(5) Uiso 0.428(19) d P 1 A
O417 O 0.304(3) 0.836(3) -0.024(3) 0.142(5) Uiso 0.428(19) d P 1 A
O418 O 0.206(3) 0.909(3) -0.020(3) 0.142(5) Uiso 0.428(19) d P 1 A
O466 O 0.271(2) 0.896(2) 0.079(2) 0.142(5) Uiso 0.55(2) d PD 2 A
O467 O 0.2785(18) 0.788(2) 0.006(2) 0.142(5) Uiso 0.55(2) d PD 2 A
O468 O 0.1709(17) 0.845(2) 0.0007(19) 0.142(5) Uiso 0.55(2) d PD 2 A
O401 O 0.2551(10) 0.7138(12) 0.3761(10) 0.128(5) Uiso 1 d . . .
O403 O 0.2129(12) 0.6256(12) 0.4593(11) 0.134(5) Uiso 1 d . . .
O402 O 0.3115(11) 0.6925(12) 0.5030(11) 0.138(5) Uiso 1 d . . .
O404 O 0.7867(10) 0.7802(11) -0.1580(10) 0.124(4) Uiso 1 d . . .
O405 O 0.9071(11) 0.8059(11) -0.1074(11) 0.134(5) Uiso 1 d . . .
O409 O 0.6776(12) 0.9242(10) 0.1121(12) 0.135(6) Uiso 1 d . 1 B
O411 O 0.5152(13) 0.4756(15) 0.1765(14) 0.161(7) Uiso 1 d . . .
O410 O 0.6123(12) 0.4928(13) 0.2770(12) 0.152(6) Uiso 1 d . . .
O412 O 0.5173(10) 0.5799(9) 0.2614(11) 0.120(4) Uiso 1 d . . .
O406 O 0.8686(12) 0.8786(12) -0.1997(12) 0.141(6) Uiso 1 d . . .
O407 O 0.7001(13) 1.0128(14) 0.1978(13) 0.102(4) Uiso 0.595(16) d P 1 B
O408 O 0.5896(15) 1.0471(16) 0.1038(16) 0.102(4) Uiso 0.595(16) d P 1 B
O457 O 0.588(2) 0.977(2) 0.057(2) 0.102(4) Uiso 0.376(16) d P 2 B
O458 O 0.610(2) 1.046(2) 0.145(2) 0.102(4) Uiso 0.376(16) d P 2 B
O413 O 0.9049(19) 0.326(2) 0.3785(19) 0.143(5) Uiso 0.58(2) d P 1 C
O414 O 1.008(2) 0.403(2) 0.336(2) 0.143(5) Uiso 0.58(2) d P 1 C
O415 O 0.907(2) 0.346(2) 0.267(2) 0.143(5) Uiso 0.58(2) d P 1 C
O463 O 0.876(3) 0.436(3) 0.331(3) 0.143(5) Uiso 0.435(19) d P 2 C
O464 O 0.985(3) 0.415(3) 0.378(3) 0.143(5) Uiso 0.435(19) d P 2 C
O465 O 0.933(3) 0.297(3) 0.261(3) 0.143(5) Uiso 0.435(19) d P 2 C
N211 N 0.4258(3) 0.9124(4) 0.4259(4) 0.0516(18) Uani 1 d G . D
C211 C 0.4795(4) 0.9824(4) 0.4395(5) 0.067(3) Uani 1 d G . .
C212 C 0.5589(3) 0.9668(6) 0.4751(5) 0.089(4) Uani 1 d G . D
C213 C 0.5847(3) 0.8812(7) 0.4970(6) 0.081(4) Uani 1 d G . .
C214 C 0.5310(4) 0.8111(5) 0.4834(6) 0.124(8) Uani 1 d G . D
C215 C 0.4516(4) 0.8267(4) 0.4479(5) 0.064(3) Uani 1 d G . .
C301 C 0.9275(6) 0.8518(7) 0.6201(8) 0.0541(14) Uani 0.600(11) d PG 1 D
C302 C 0.8463(6) 0.8639(7) 0.5920(7) 0.0541(14) Uani 0.600(11) d PG 1 D
C303 C 0.7950(5) 0.7920(9) 0.5862(7) 0.0541(14) Uani 0.600(11) d PG 1 D
C304 C 0.8250(6) 0.7080(7) 0.6086(8) 0.0541(14) Uani 0.600(11) d PG 1 D
C305 C 0.9063(6) 0.6959(6) 0.6368(8) 0.0541(14) Uani 0.600(11) d PG 1 D
N301 N 0.9575(5) 0.7678(7) 0.6426(9) 0.0541(14) Uani 0.600(11) d PG 1 D
C351 C 0.9415(9) 0.8801(11) 0.6197(14) 0.0541(14) Uani 0.386(10) d PG 2 D
C352 C 0.8625(10) 0.9040(10) 0.5911(12) 0.0541(14) Uani 0.386(10) d PG 2 D
C353 C 0.8029(8) 0.8410(13) 0.5859(11) 0.0541(14) Uani 0.386(10) d PG 2 D
C354 C 0.8224(9) 0.7541(12) 0.6093(12) 0.0541(14) Uani 0.386(10) d PG 2 D
C355 C 0.9014(10) 0.7302(10) 0.6379(14) 0.0541(14) Uani 0.386(10) d PG 2 D
N351 N 0.9609(8) 0.7932(11) 0.6431(14) 0.0541(14) Uani 0.386(10) d PG 2 D
C701 C 0.6719(10) 0.8760(12) 0.5344(10) 0.0541(14) Uani 0.600(11) d P 1 D
C702 C 0.7079(10) 0.8025(12) 0.5530(10) 0.0541(14) Uani 0.600(11) d P 1 D
C751 C 0.6550(15) 0.8156(18) 0.5311(16) 0.0541(14) Uani 0.386(10) d P 2 D
C752 C 0.7221(15) 0.8663(18) 0.5526(16) 0.0541(14) Uani 0.386(10) d P 2 D
N32 N 1.0989(4) 0.7856(6) 0.7839(4) 0.0466(16) Uani 1 d . . D
N31 N 1.1950(4) 0.7133(6) 0.6880(5) 0.0470(15) Uani 1 d . . D
N201 N 0.3640(4) 0.8801(4) 0.2671(4) 0.0556(19) Uani 1 d G . D
C201 C 0.4100(4) 0.9372(4) 0.2334(5) 0.073(3) Uani 1 d G . .
C202 C 0.4571(5) 0.9037(6) 0.1854(5) 0.076(4) Uani 1 d G . E
C203 C 0.4583(5) 0.8131(7) 0.1710(5) 0.126(10) Uani 1 d G . .
C204 C 0.4124(6) 0.7560(5) 0.2047(6) 0.086(5) Uani 1 d G . E
C205 C 0.3653(5) 0.7895(4) 0.2528(5) 0.073(3) Uani 1 d G . .
C311 C 1.0493(8) 0.8025(6) 0.4948(6) 0.0559(14) Uani 0.646(12) d PG 1 D
C312 C 1.0203(7) 0.7904(7) 0.4137(5) 0.0559(14) Uani 0.646(12) d PG 1 D
C313 C 0.9970(7) 0.7065(8) 0.3839(4) 0.0559(14) Uani 0.646(12) d PG 1 D
C314 C 1.0027(7) 0.6347(7) 0.4352(6) 0.0559(14) Uani 0.646(12) d PG 1 D
C315 C 1.0317(8) 0.6468(7) 0.5164(5) 0.0559(14) Uani 0.646(12) d PG 1 D
N311 N 1.0550(8) 0.7307(7) 0.5462(4) 0.0559(14) Uani 0.646(12) d PG 1 D
C361 C 1.0525(14) 0.7675(10) 0.4938(10) 0.0559(14) Uani 0.389(11) d PG 2 D
C362 C 1.0247(13) 0.7453(13) 0.4142(9) 0.0559(14) Uani 0.389(11) d PG 2 D
C363 C 0.9984(12) 0.6596(14) 0.3933(8) 0.0559(14) Uani 0.389(11) d PG 2 D
C364 C 1.0000(12) 0.5961(11) 0.4518(10) 0.0559(14) Uani 0.389(11) d PG 2 D
C365 C 1.0278(14) 0.6184(11) 0.5313(9) 0.0559(14) Uani 0.389(11) d PG 2 D
N361 N 1.0541(14) 0.7041(12) 0.5523(8) 0.0559(14) Uani 0.389(11) d PG 2 D
C501 C 0.9452(10) 0.6178(11) 0.2599(9) 0.0559(14) Uani 0.646(12) d P 1 D
C502 C 0.9661(10) 0.6956(12) 0.2961(9) 0.0559(14) Uani 0.646(12) d P 1 D
C551 C 0.9512(16) 0.6863(19) 0.2424(15) 0.0559(14) Uani 0.389(11) d P 2 D
C552 C 0.9636(16) 0.638(2) 0.3107(15) 0.0559(14) Uani 0.389(11) d P 2 D
N21 N 0.2684(6) 0.9778(6) 0.4455(7) 0.065(3) Uani 1 d . . .
N22 N 0.2031(5) 0.9439(8) 0.2799(8) 0.078(3) Uani 1 d . . .
N11 N 0.6920(8) 0.5565(9) -0.2094(6) 0.082(4) Uani 1 d . . .
N12 N 0.8567(6) 0.5237(5) -0.1440(6) 0.058(2) Uani 1 d . . .
C32 C 1.2086(6) 0.6239(7) 0.6573(7) 0.061(2) Uani 1 d . . .
C31 C 1.2418(6) 0.7827(10) 0.6563(9) 0.073(3) Uani 1 d . . .
C35 C 1.2230(5) 0.7124(9) 0.7770(6) 0.057(2) Uani 1 d . . .
C36 C 1.1879(6) 0.7893(8) 0.8105(6) 0.059(2) Uani 1 d . . D
C33 C 1.0671(7) 0.8718(7) 0.7961(6) 0.059(2) Uani 1 d . . .
C34 C 1.0642(9) 0.7197(10) 0.8296(7) 0.073(3) Uani 1 d . . .
N101 N 0.8381(4) 0.5880(4) 0.0144(3) 0.0480(16) Uani 1 d G . .
C101 C 0.8622(5) 0.6732(4) 0.0396(4) 0.085(4) Uani 1 d G . D
C102 C 0.8975(6) 0.6891(5) 0.1190(4) 0.093(5) Uani 1 d G . D
C103 C 0.9087(5) 0.6197(7) 0.1733(3) 0.075(4) Uani 1 d G . D
C104 C 0.8846(5) 0.5345(6) 0.1481(3) 0.084(4) Uani 1 d G . D
C105 C 0.8493(5) 0.5186(4) 0.0687(4) 0.082(4) Uani 1 d G . D
N111 N 0.6781(4) 0.6190(4) -0.0467(4) 0.056(2) Uani 1 d G . .
C111 C 0.6636(5) 0.7096(4) -0.0458(5) 0.071(3) Uani 1 d G . E
C112 C 0.6157(6) 0.7433(4) 0.0014(6) 0.099(6) Uani 1 d G . E
C113 C 0.5823(5) 0.6864(7) 0.0477(5) 0.096(6) Uani 1 d G . E
C114 C 0.5968(5) 0.5958(6) 0.0468(5) 0.069(3) Uani 1 d G . E
C115 C 0.6447(5) 0.5621(4) -0.0004(5) 0.079(4) Uani 1 d G . E
C11A C 0.6355(10) 0.4829(15) -0.2064(9) 0.103(6) Uani 1 d . . E
C12A C 0.637(2) 0.632(2) -0.235(2) 0.099(9) Uani 0.54(3) d P 1 E
C12B C 0.668(3) 0.645(3) -0.230(3) 0.099(9) Uani 0.47(3) d P 2 E
C14A C 0.8976(17) 0.605(2) -0.164(2) 0.072(4) Uani 0.43(2) d P 1 E
C14B C 0.9389(13) 0.5835(14) -0.1080(17) 0.072(4) Uani 0.59(2) d P 2 E
C13A C 0.910(2) 0.448(3) -0.100(3) 0.072(4) Uani 0.43(2) d P 1 E
C13B C 0.8863(16) 0.4371(18) -0.108(2) 0.072(4) Uani 0.59(2) d P 2 E
C15A C 0.731(2) 0.540(3) -0.2639(16) 0.089(6) Uani 0.59(2) d P 1 E
C16A C 0.8118(18) 0.474(2) -0.2189(14) 0.089(6) Uani 0.59(2) d P 1 E
C15B C 0.752(3) 0.496(3) -0.250(2) 0.089(6) Uani 0.42(2) d P 2 E
C16B C 0.837(2) 0.540(3) -0.2272(19) 0.089(6) Uani 0.42(2) d P 2 E
C23A C 0.1659(17) 0.858(3) 0.250(2) 0.081(6) Uani 0.53(3) d P 1 F
C23B C 0.1798(19) 0.856(3) 0.227(3) 0.081(6) Uani 0.47(3) d P 2 F
C25B C 0.1850(15) 0.958(3) 0.423(2) 0.076(4) Uani 0.40(2) d P 2 F
C26B C 0.1671(18) 1.008(3) 0.358(3) 0.076(4) Uani 0.40(2) d P 2 F
C25A C 0.1924(12) 1.0216(19) 0.4059(18) 0.076(4) Uani 0.58(2) d P 1 F
C26A C 0.1498(11) 0.9686(19) 0.3206(17) 0.076(4) Uani 0.58(2) d P 1 F
C21A C 0.2472(12) 0.9002(14) 0.4884(10) 0.053(3) Uani 0.57(2) d P 1 F
C21B C 0.2949(17) 0.9246(16) 0.5229(14) 0.053(3) Uani 0.42(2) d P 2 F
C24 C 0.2038(11) 1.0152(13) 0.2225(11) 0.104(6) Uani 1 d . . F
C22 C 0.3061(10) 1.0590(12) 0.4824(9) 0.086(4) Uani 1 d . . F
C601 C 0.5244(14) 0.7104(12) 0.0993(11) 0.065(3) Uani 0.599(16) d P 1 E
C602 C 0.5097(14) 0.7885(12) 0.1098(11) 0.065(3) Uani 0.599(16) d P 1 E
C651 C 0.544(2) 0.7629(16) 0.0843(18) 0.065(3) Uani 0.423(16) d P 2 E
C652 C 0.498(2) 0.7318(17) 0.1330(17) 0.065(3) Uani 0.423(16) d P 2 E
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 0 '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 0.006 '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
N111 Pd1 N101 86.0(3) . . ?
N111 Pd1 N12 178.6(3) . . ?
N101 Pd1 N12 93.3(3) . . ?
N111 Pd1 N11 94.7(4) . . ?
N101 Pd1 N11 178.0(4) . . ?
N12 Pd1 N11 85.9(5) . . ?
N211 Pd2 N201 84.9(3) . . ?
N211 Pd2 N21 93.9(4) . . ?
N201 Pd2 N21 178.8(4) . . ?
N211 Pd2 N22 178.3(5) . . ?
N201 Pd2 N22 93.4(4) . . ?
N21 Pd2 N22 87.7(5) . . ?
N301 Pd3 N361 84.2(8) . . ?
N301 Pd3 N311 83.3(6) . . ?
N361 Pd3 N311 11.7(6) . . ?
N301 Pd3 N351 10.9(6) . . ?
N361 Pd3 N351 88.1(9) . . ?
N311 Pd3 N351 85.1(8) . . ?
N301 Pd3 N32 96.5(5) . . ?
N361 Pd3 N32 175.2(6) . . ?
N311 Pd3 N32 173.1(4) . . ?
N351 Pd3 N32 93.4(7) . . ?
N301 Pd3 N31 172.1(4) . . ?
N361 Pd3 N31 92.4(7) . . ?
N311 Pd3 N31 94.8(5) . . ?
N351 Pd3 N31 176.9(6) . . ?
N32 Pd3 N31 86.3(3) . . ?
O403 N401 O401 137.6(16) . . ?
O403 N401 O402 100.9(15) . . ?
O401 N401 O402 114.5(15) . . ?
O405 N402 O406 103.6(16) . . ?
O405 N402 O404 116.6(16) . . ?
O406 N402 O404 135.1(17) . . ?
O458 N403 O409 173(3) . . ?
O458 N403 O408 34(2) . . ?
O409 N403 O408 153(2) . . ?
O458 N403 O457 94(3) . . ?
O409 N403 O457 93(2) . . ?
O408 N403 O457 62(2) . . ?
O458 N403 O407 78(2) . . ?
O409 N403 O407 94.7(16) . . ?
O408 N403 O407 109.4(17) . . ?
O457 N403 O407 169(2) . . ?
O411 N404 O412 125.4(18) . . ?
O411 N404 O410 122.8(18) . . ?
O412 N404 O410 111.3(16) . . ?
O464 N405 O415 147(4) . . ?
O464 N405 O413 104(3) . . ?
O415 N405 O413 107(3) . . ?
O464 N405 O414 42(3) . . ?
O415 N405 O414 107(3) . . ?
O413 N405 O414 133(3) . . ?
O464 N405 O463 94(3) . . ?
O415 N405 O463 95(3) . . ?
O413 N405 O463 91(3) . . ?
O414 N405 O463 117(3) . . ?
O464 N405 O465 135(3) . . ?
O415 N405 O465 30(2) . . ?
O413 N405 O465 98(2) . . ?
O414 N405 O465 96(3) . . ?
O463 N405 O465 124(3) . . ?
O418 N406 O466 122(4) . . ?
O418 N406 O468 64(3) . . ?
O466 N406 O468 121(3) . . ?
O418 N406 O416 104(4) . . ?
O466 N406 O416 31(3) . . ?
O468 N406 O416 140(3) . . ?
O418 N406 O467 128(4) . . ?
O466 N406 O467 110(2) . . ?
O468 N406 O467 95.4(18) . . ?
O416 N406 O467 119(3) . . ?
O418 N406 O417 107(4) . . ?
O466 N406 O417 113(3) . . ?
O468 N406 O417 120(2) . . ?
O416 N406 O417 100(3) . . ?
O467 N406 O417 41.3(19) . . ?
N403 O457 O458 39.3(16) . . ?
N403 O458 O457 46(2) . . ?
C211 N211 C215 120 . . ?
C211 N211 Pd2 120.3(3) . . ?
C215 N211 Pd2 118.6(3) . . ?
N211 C211 C212 120 . . ?
C211 C212 C213 120 . . ?
C214 C213 C212 120 . . ?
C214 C213 C701 126.9(9) . . ?
C212 C213 C701 113.1(9) . . ?
C214 C213 C751 90.9(11) . . ?
C212 C213 C751 149.0(11) . . ?
C701 C213 C751 36.1(11) . . ?
C213 C214 C215 120 . . ?
C214 C215 N211 120 . . ?
C302 C301 N301 120 . . ?
C301 C302 C303 120 . . ?
C302 C303 C304 120 . . ?
C302 C303 C702 121.1(10) . . ?
C304 C303 C702 118.9(10) . . ?
C305 C304 C303 120 . . ?
C304 C305 N301 120 . . ?
C305 N301 C301 120 . . ?
C305 N301 Pd3 121.0(5) . . ?
C301 N301 Pd3 118.3(5) . . ?
C352 C351 N351 120 . . ?
C351 C352 C353 120 . . ?
C354 C353 C352 120 . . ?
C354 C353 C752 121.0(16) . . ?
C352 C353 C752 118.9(16) . . ?
C353 C354 C355 120 . . ?
N351 C355 C354 120 . . ?
C355 N351 C351 120 . . ?
C355 N351 Pd3 118.1(9) . . ?
C351 N351 Pd3 121.0(9) . . ?
C702 C701 C213 122.5(15) . . ?
C701 C702 C303 125.5(16) . . ?
C752 C751 C213 107(2) . . ?
C751 C752 C353 130(2) . . ?
C33 N32 C34 108.0(9) . . ?
C33 N32 C36 108.7(9) . . ?
C34 N32 C36 112.1(9) . . ?
C33 N32 Pd3 112.8(6) . . ?
C34 N32 Pd3 110.3(7) . . ?
C36 N32 Pd3 105.0(5) . . ?
C32 N31 C31 110.9(9) . . ?
C32 N31 C35 108.6(8) . . ?
C31 N31 C35 107.9(9) . . ?
C32 N31 Pd3 114.1(6) . . ?
C31 N31 Pd3 110.0(7) . . ?
C35 N31 Pd3 105.0(5) . . ?
C201 N201 C205 120 . . ?
C201 N201 Pd2 117.7(4) . . ?
C205 N201 Pd2 121.0(4) . . ?
N201 C201 C202 120 . . ?
C203 C202 C201 120 . . ?
C204 C203 C202 120 . . ?
C204 C203 C602 127.2(9) . . ?
C202 C203 C602 112.7(9) . . ?
C204 C203 C652 92.5(10) . . ?
C202 C203 C652 147.3(10) . . ?
C602 C203 C652 35.7(11) . . ?
C203 C204 C205 120 . . ?
C204 C205 N201 120 . . ?
C312 C311 N311 120 . . ?
C313 C312 C311 120 . . ?
C314 C313 C312 120 . . ?
C314 C313 C502 121.3(10) . . ?
C312 C313 C502 118.7(10) . . ?
C313 C314 C315 120 . . ?
N311 C315 C314 120 . . ?
C315 N311 C311 120 . . ?
C315 N311 Pd3 118.3(5) . . ?
C311 N311 Pd3 120.6(5) . . ?
C362 C361 N361 120 . . ?
C361 C362 C363 120 . . ?
C364 C363 C362 120 . . ?
C364 C363 C552 119.9(17) . . ?
C362 C363 C552 119.9(17) . . ?
C365 C364 C363 120 . . ?
C364 C365 N361 120 . . ?
C365 N361 C361 120 . . ?
C365 N361 Pd3 123.0(9) . . ?
C361 N361 Pd3 116.0(9) . . ?
C502 C501 C103 117.4(14) . . ?
C501 C502 C313 124.3(15) . . ?
C552 C551 C103 106(2) . . ?
C551 C552 C363 133(3) . . ?
C25B N21 C22 127.8(18) . . ?
C25B N21 C21A 67.6(18) . . ?
C22 N21 C21A 125.5(13) . . ?
C25B N21 C25A 40.8(17) . . ?
C22 N21 C25A 95.0(14) . . ?
C21A N21 C25A 106.6(14) . . ?
C25B N21 C21B 102(2) . . ?
C22 N21 C21B 92.5(14) . . ?
C21A N21 C21B 37.5(13) . . ?
C25A N21 C21B 133.2(14) . . ?
C25B N21 Pd2 105.6(16) . . ?
C22 N21 Pd2 114.5(7) . . ?
C21A N21 Pd2 106.8(8) . . ?
C25A N21 Pd2 105.8(12) . . ?
C21B N21 Pd2 112.8(10) . . ?
C26A N22 C24 105.6(15) . . ?
C26A N22 C23A 97.5(18) . . ?
C24 N22 C23A 118.3(19) . . ?
C26A N22 C23B 114.7(18) . . ?
C24 N22 C23B 105(2) . . ?
C23A N22 C23B 18.6(11) . . ?
C26A N22 C26B 25.1(14) . . ?
C24 N22 C26B 99.6(16) . . ?
C23A N22 C26B 120.7(17) . . ?
C23B N22 C26B 138.8(17) . . ?
C26A N22 Pd2 111.0(14) . . ?
C24 N22 Pd2 110.3(9) . . ?
C23A N22 Pd2 112.9(14) . . ?
C23B N22 Pd2 110.1(14) . . ?
C26B N22 Pd2 91.4(13) . . ?
C15A N11 C12B 100(3) . . ?
C15A N11 C11A 110.0(18) . . ?
C12B N11 C11A 124(2) . . ?
C15A N11 C12A 109(3) . . ?
C12B N11 C12A 22.2(18) . . ?
C11A N11 C12A 101.5(19) . . ?
C15A N11 C15B 27(2) . . ?
C12B N11 C15B 126(3) . . ?
C11A N11 C15B 95(2) . . ?
C12A N11 C15B 136(3) . . ?
C15A N11 Pd1 113.7(17) . . ?
C12B N11 Pd1 102.5(14) . . ?
C11A N11 Pd1 107.5(9) . . ?
C12A N11 Pd1 114.0(13) . . ?
C15B N11 Pd1 99.2(19) . . ?
C16B N12 C13B 124(2) . . ?
C16B N12 C14A 69(2) . . ?
C13B N12 C14A 133.0(17) . . ?
C16B N12 C16A 43.7(19) . . ?
C13B N12 C16A 89.0(19) . . ?
C14A N12 C16A 112(2) . . ?
C16B N12 C13A 126(2) . . ?
C13B N12 C13A 16.2(15) . . ?
C14A N12 C13A 117.2(18) . . ?
C16A N12 C13A 100(2) . . ?
C16B N12 C14B 106(2) . . ?
C13B N12 C14B 97.8(15) . . ?
C14A N12 C14B 40.6(16) . . ?
C16A N12 C14B 142.4(13) . . ?
C13A N12 C14B 81.9(17) . . ?
C16B N12 Pd1 109.3(17) . . ?
C13B N12 Pd1 110.0(10) . . ?
C14A N12 Pd1 105.5(12) . . ?
C16A N12 Pd1 103.1(11) . . ?
C13A N12 Pd1 118.1(14) . . ?
C14B N12 Pd1 109.0(8) . . ?
C36 C35 N31 109.3(8) . . ?
C35 C36 N32 109.6(8) . . ?
C101 N101 C105 120 . . ?
C101 N101 Pd1 119.1(4) . . ?
C105 N101 Pd1 119.5(3) . . ?
C102 C101 N101 120 . . ?
C103 C102 C101 120 . . ?
C102 C103 C104 120 . . ?
C102 C103 C501 131.1(9) . . ?
C104 C103 C501 108.9(9) . . ?
C102 C103 C551 90.0(11) . . ?
C104 C103 C551 149.9(11) . . ?
C501 C103 C551 41.0(11) . . ?
C105 C104 C103 120 . . ?
C104 C105 N101 120 . . ?
C111 N111 C115 120 . . ?
C111 N111 Pd1 120.8(4) . . ?
C115 N111 Pd1 117.8(4) . . ?
N111 C111 C112 120 . . ?
C113 C112 C111 120 . . ?
C112 C113 C114 120 . . ?
C112 C113 C601 127.4(9) . . ?
C114 C113 C601 112.5(9) . . ?
C112 C113 C651 92.9(10) . . ?
C114 C113 C651 147.0(10) . . ?
C601 C113 C651 35.1(11) . . ?
C115 C114 C113 120 . . ?
C114 C115 N111 120 . . ?
N11 C15A C16A 106(2) . . ?
N12 C16A C15A 106.6(18) . . ?
C16B C15B N11 108(3) . . ?
N12 C16B C15B 100(3) . . ?
C26B C25B N21 98(3) . . ?
C25B C26B N22 105(3) . . ?
N21 C25A C26A 110.5(17) . . ?
N22 C26A C25A 112.2(16) . . ?
C602 C601 C113 120.0(13) . . ?
C601 C602 C203 119.6(13) . . ?
C652 C651 C113 111.3(19) . . ?
C651 C652 C203 110.9(19) . . ?
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 N111 2.024(5) . ?
Pd1 N101 2.031(5) . ?
Pd1 N12 2.089(8) . ?
Pd1 N11 2.103(10) . ?
Pd2 N211 2.032(4) . ?
Pd2 N201 2.045(5) . ?
Pd2 N21 2.061(9) . ?
Pd2 N22 2.085(9) . ?
Pd3 N301 2.018(8) . ?
Pd3 N361 2.035(13) . ?
Pd3 N311 2.039(7) . ?
Pd3 N351 2.049(13) . ?
Pd3 N32 2.062(7) . ?
Pd3 N31 2.079(7) . ?
N401 O403 1.149(19) . ?
N401 O401 1.220(19) . ?
N401 O402 1.41(2) . ?
N402 O405 1.22(2) . ?
N402 O406 1.23(2) . ?
N402 O404 1.24(2) . ?
N403 O458 1.16(4) . ?
N403 O409 1.17(2) . ?
N403 O408 1.28(3) . ?
N403 O457 1.32(4) . ?
N403 O407 1.49(2) . ?
N404 O411 1.17(2) . ?
N404 O412 1.249(18) . ?
N404 O410 1.26(2) . ?
N405 O464 1.20(5) . ?
N405 O415 1.21(3) . ?
N405 O413 1.24(3) . ?
N405 O414 1.34(4) . ?
N405 O463 1.38(5) . ?
N405 O465 1.69(5) . ?
N406 O418 0.99(5) . ?
N406 O466 1.09(3) . ?
N406 O468 1.30(3) . ?
N406 O416 1.38(5) . ?
N406 O467 1.45(4) . ?
N406 O417 1.51(5) . ?
O457 O458 1.82(5) . ?
N211 C211 1.39 . ?
N211 C215 1.39 . ?
C211 C212 1.39 . ?
C212 C213 1.39 . ?
C213 C214 1.39 . ?
C213 C701 1.500(17) . ?
C213 C751 1.57(3) . ?
C214 C215 1.39 . ?
C301 C302 1.39 . ?
C301 N301 1.39 . ?
C302 C303 1.39 . ?
C303 C304 1.39 . ?
C303 C702 1.493(18) . ?
C304 C305 1.39 . ?
C305 N301 1.39 . ?
C351 C352 1.39 . ?
C351 N351 1.39 . ?
C352 C353 1.39 . ?
C353 C354 1.39 . ?
C353 C752 1.44(3) . ?
C354 C355 1.39 . ?
C355 N351 1.39 . ?
C701 C702 1.28(2) . ?
C751 C752 1.37(4) . ?
N32 C33 1.447(14) . ?
N32 C34 1.482(15) . ?
N32 C36 1.503(12) . ?
N31 C32 1.487(13) . ?
N31 C31 1.504(14) . ?
N31 C35 1.505(12) . ?
N201 C201 1.39 . ?
N201 C205 1.39 . ?
C201 C202 1.39 . ?
C202 C203 1.39 . ?
C203 C204 1.39 . ?
C203 C602 1.579(19) . ?
C203 C652 1.62(3) . ?
C204 C205 1.39 . ?
C311 C312 1.39 . ?
C311 N311 1.39 . ?
C312 C313 1.39 . ?
C313 C314 1.39 . ?
C313 C502 1.499(16) . ?
C314 C315 1.39 . ?
C315 N311 1.39 . ?
C361 C362 1.39 . ?
C361 N361 1.39 . ?
C362 C363 1.39 . ?
C363 C364 1.39 . ?
C363 C552 1.45(3) . ?
C364 C365 1.39 . ?
C365 N361 1.39 . ?
C501 C502 1.34(2) . ?
C501 C103 1.486(16) . ?
C551 C552 1.36(4) . ?
C551 C103 1.60(3) . ?
N21 C25B 1.44(3) . ?
N21 C22 1.46(2) . ?
N21 C21A 1.48(2) . ?
N21 C25A 1.49(2) . ?
N21 C21B 1.54(3) . ?
N22 C26A 1.34(2) . ?
N22 C24 1.466(17) . ?
N22 C23A 1.49(5) . ?
N22 C23B 1.60(5) . ?
N22 C26B 1.88(5) . ?
N11 C15A 1.30(3) . ?
N11 C12B 1.41(4) . ?
N11 C11A 1.49(2) . ?
N11 C12A 1.49(4) . ?
N11 C15B 1.65(4) . ?
N12 C16B 1.42(4) . ?
N12 C13B 1.49(3) . ?
N12 C14A 1.49(3) . ?
N12 C16A 1.55(2) . ?
N12 C13A 1.55(5) . ?
N12 C14B 1.68(2) . ?
C35 C36 1.488(17) . ?
N101 C101 1.39 . ?
N101 C105 1.39 . ?
C101 C102 1.39 . ?
C102 C103 1.39 . ?
C103 C104 1.39 . ?
C104 C105 1.39 . ?
N111 C111 1.39 . ?
N111 C115 1.39 . ?
C111 C112 1.39 . ?
C112 C113 1.39 . ?
C113 C114 1.39 . ?
C113 C601 1.536(19) . ?
C113 C651 1.54(3) . ?
C114 C115 1.39 . ?
C15A C16A 1.76(5) . ?
C15B C16B 1.58(6) . ?
C25B C26B 1.33(6) . ?
C25A C26A 1.69(4) . ?
C601 C602 1.23(3) . ?
C651 C652 1.37(3) . ?
