#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:52:01 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179132 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/94/4309467.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_4309467
loop_
_publ_author_name
'John F. Berry'
'F. Albert Cotton'
'Sergey A. Ibragimov'
'Carlos A. Murillo'
'Xiaoping Wang'
_publ_contact_author_address
;
Department of Chemistry and
Laboratory for Molecular Structure and Bonding
P.O. Box. 30012
Texas A&M University
College Station
TX 77842-3012
U.S.A.
;
_publ_contact_author_email       cotton@tamu.edu
_publ_contact_author_fax         979-845-9351
_publ_contact_author_name        'Dr. F. Albert Cotton'
_publ_contact_author_phone       979-845-3646
_publ_section_title
;
Searching for Precursors to Metal-Metal Bonded Dipalladium Species: A
Study of Pd24+ Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6129
_journal_page_last               6137
_journal_paper_doi               10.1021/ic050876c
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C59 H48 N6 O2 Pd2, 0.67(C3 H6 O)'
_chemical_formula_sum            'C61 H52 N6 O2.67 Pd2'
_chemical_formula_weight         1124.55
_chemical_name_common            'Pd2(DPhBz)3(OAc), 0.67(CH3COCH3)'
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   11.527(4)
_cell_length_b                   22.807(7)
_cell_length_c                   58.396(19)
_cell_measurement_reflns_used    25164
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.004
_cell_measurement_theta_min      2.4085
_cell_volume                     15352(9)
_computing_cell_refinement       SMART
_computing_data_collection       SAINT
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       69
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            71459
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         0.70
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_T_max  0.9554
_exptl_absorpt_correction_T_min  0.7442
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             6880
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1897
_refine_ls_number_reflns         27028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0496P)²+14.0128P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1134
_reflns_number_gt                23436
_reflns_number_total             27028
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050876csi20050727_104043_5.cif
_cod_data_source_block           cmpd6twothirdsacetone
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        15353(8)
_cod_database_code               4309467
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.21665(4) 0.20627(2) 0.158541(8) 0.03291(11) Uani 1 1 d . . .
Pd2 Pd 0.10399(4) 0.20153(2) 0.120652(8) 0.03220(12) Uani 1 1 d . . .
Pd3 Pd 0.26917(4) 0.714331(18) 0.209854(8) 0.02796(11) Uani 1 1 d . . .
Pd4 Pd 0.37044(4) 0.729735(19) 0.171188(8) 0.02821(11) Uani 1 1 d . . .
Pd5 Pd 0.77484(4) 0.914070(19) 0.018401(8) 0.03176(11) Uani 1 1 d . . .
Pd6 Pd 0.65871(4) 1.005970(19) 0.028524(8) 0.03189(12) Uani 1 1 d . . .
O1 O 0.3319(5) 0.1482(2) 0.14319(10) 0.0522(14) Uani 1 1 d . . .
O2 O 0.2020(5) 0.1276(2) 0.11201(9) 0.0523(13) Uani 1 1 d . . .
O3 O 0.1476(4) 0.77149(19) 0.19735(8) 0.0402(11) Uani 1 1 d . . .
O4 O 0.2581(4) 0.79919(18) 0.16679(8) 0.0439(12) Uani 1 1 d . . .
O5 O 0.8795(4) 0.9390(2) 0.04571(9) 0.0499(13) Uani 1 1 d . . .
O6 O 0.7498(4) 1.0087(2) 0.05878(7) 0.0435(11) Uani 1 1 d . . .
N1 N 0.1191(5) 0.1364(2) 0.16801(9) 0.0364(13) Uani 1 1 d . . .
N2 N -0.0078(5) 0.1490(2) 0.13820(9) 0.0349(13) Uani 1 1 d . . .
C3A C 0.0251(6) 0.1220(3) 0.15667(11) 0.0350(15) Uani 1 1 d . . .
N4 N 0.0934(5) 0.2615(2) 0.16935(9) 0.0354(13) Uani 1 1 d . . .
C5A C 0.0215(5) 0.2867(3) 0.15446(11) 0.0350(15) Uani 1 1 d . . .
N6 N 0.0197(4) 0.2726(2) 0.13248(9) 0.0312(12) Uani 1 1 d . . .
N7 N 0.3023(4) 0.2750(2) 0.14420(9) 0.0337(12) Uani 1 1 d . . .
N8 N 0.2331(5) 0.2524(2) 0.10799(9) 0.0322(12) Uani 1 1 d . . .
C9A C 0.3015(5) 0.2835(3) 0.12179(11) 0.0336(15) Uani 1 1 d . . .
N10 N 0.3620(4) 0.7843(2) 0.22059(8) 0.0307(11) Uani 1 1 d . . .
N11 N 0.4795(4) 0.7836(2) 0.18866(9) 0.0298(12) Uani 1 1 d . . .
C12A C 0.4502(6) 0.8051(2) 0.20869(11) 0.0324(14) Uani 1 1 d . . .
N13 N 0.4022(5) 0.6621(2) 0.21790(8) 0.0304(12) Uani 1 1 d . . .
N14 N 0.4683(4) 0.6608(2) 0.18017(9) 0.0306(12) Uani 1 1 d . . .
C15A C 0.4744(5) 0.6423(3) 0.20159(11) 0.0311(14) Uani 1 1 d . . .
N16 N 0.1863(4) 0.6464(2) 0.19460(8) 0.0303(12) Uani 1 1 d . . .
N17 N 0.2493(4) 0.6747(2) 0.15848(8) 0.0308(12) Uani 1 1 d . . .
C18A C 0.1831(5) 0.6429(2) 0.17187(11) 0.0302(14) Uani 1 1 d . . .
N19 N 0.8672(5) 0.9674(2) -0.00280(9) 0.0332(12) Uani 1 1 d . . .
N20 N 0.7889(5) 1.0511(2) 0.01339(9) 0.0351(13) Uani 1 1 d . . .
C21A C 0.8646(5) 1.0255(3) -0.00002(11) 0.0321(14) Uani 1 1 d . . .
N22 N 0.6556(5) 0.9012(2) -0.00648(9) 0.0338(12) Uani 1 1 d . . .
N23 N 0.5807(5) 0.9950(2) -0.00184(9) 0.0358(13) Uani 1 1 d . . .
C24A C 0.5851(5) 0.9442(3) -0.01303(11) 0.0325(15) Uani 1 1 d . . .
N25 N 0.6720(5) 0.8726(2) 0.04154(9) 0.0345(12) Uani 1 1 d . . .
N26 N 0.5452(5) 0.9497(2) 0.04339(9) 0.0351(13) Uani 1 1 d . . .
C27A C 0.5773(6) 0.8966(3) 0.04950(11) 0.0365(15) Uani 1 1 d . . .
C1 C 0.2945(9) 0.1196(4) 0.12449(17) 0.066(2) Uani 1 1 d . . .
C2 C 0.3644(8) 0.0720(3) 0.1200(2) 0.099(4) Uani 1 1 d . . .
H2A H 0.3905 0.0549 0.1343 0.148 Uiso 1 1 calc R . .
H2B H 0.4310 0.0846 0.1111 0.148 Uiso 1 1 calc R . .
H2C H 0.3209 0.0431 0.1114 0.148 Uiso 1 1 calc R . .
C3 C 0.1741(6) 0.0973(3) 0.18363(12) 0.0384(16) Uani 1 1 d . . .
C4 C 0.2139(7) 0.0440(3) 0.17630(14) 0.0511(19) Uani 1 1 d . . .
H4A H 0.2018 0.0326 0.1610 0.061 Uiso 1 1 calc R . .
C5 C 0.2722(7) 0.0063(3) 0.19126(15) 0.056(2) Uani 1 1 d . . .
H5A H 0.2986 -0.0305 0.1862 0.067 Uiso 1 1 calc R . .
C6 C 0.2902(8) 0.0235(4) 0.21308(16) 0.065(2) Uani 1 1 d . . .
H6A H 0.3281 -0.0020 0.2233 0.078 Uiso 1 1 calc R . .
C7 C 0.2545(8) 0.0768(3) 0.22050(14) 0.061(2) Uani 1 1 d . . .
H7A H 0.2694 0.0886 0.2356 0.073 Uiso 1 1 calc R . .
C8 C 0.1952(6) 0.1141(3) 0.20551(13) 0.0503(19) Uani 1 1 d . . .
H8A H 0.1698 0.1510 0.2106 0.060 Uiso 1 1 calc R . .
C9 C -0.1234(6) 0.1463(3) 0.12933(14) 0.0454(18) Uani 1 1 d . . .
C10 C -0.1402(8) 0.1341(3) 0.10664(14) 0.056(2) Uani 1 1 d . . .
H10D H -0.0764 0.1245 0.0974 0.067 Uiso 1 1 calc R . .
C11 C -0.2480(10) 0.1356(4) 0.09740(19) 0.079(3) Uani 1 1 d . . .
H11A H -0.2594 0.1255 0.0820 0.094 Uiso 1 1 calc R . .
C12 C -0.3389(10) 0.1518(5) 0.1105(3) 0.094(4) Uani 1 1 d . . .
H12A H -0.4131 0.1537 0.1038 0.113 Uiso 1 1 calc R . .
C13 C -0.3254(8) 0.1657(4) 0.1334(2) 0.086(3) Uani 1 1 d . . .
H13A H -0.3892 0.1774 0.1423 0.103 Uiso 1 1 calc R . .
C14 C -0.2132(7) 0.1619(3) 0.14302(16) 0.058(2) Uani 1 1 d . . .
H14A H -0.2011 0.1700 0.1586 0.070 Uiso 1 1 calc R . .
C15 C -0.0440(6) 0.0696(3) 0.16526(13) 0.0427(18) Uani 1 1 d . . .
C16 C -0.0590(7) 0.0223(3) 0.15101(14) 0.0487(19) Uani 1 1 d . . .
H16A H -0.0359 0.0243 0.1356 0.058 Uiso 1 1 calc R . .
C17 C -0.1087(8) -0.0286(3) 0.15963(16) 0.062(2) Uani 1 1 d . . .
H17A H -0.1151 -0.0618 0.1502 0.075 Uiso 1 1 calc R . .
C18 C -0.1486(8) -0.0309(4) 0.18171(18) 0.071(3) Uani 1 1 d . . .
H18A H -0.1846 -0.0650 0.1873 0.085 Uiso 1 1 calc R . .
C19 C -0.1354(7) 0.0171(4) 0.19548(15) 0.060(2) Uani 1 1 d . . .
H19A H -0.1636 0.0159 0.2106 0.072 Uiso 1 1 calc R . .
C20 C -0.0817(6) 0.0668(3) 0.18770(13) 0.0475(18) Uani 1 1 d . . .
H20D H -0.0705 0.0988 0.1976 0.057 Uiso 1 1 calc R . .
C21 C 0.0706(6) 0.2628(3) 0.19305(11) 0.0391(16) Uani 1 1 d . . .
C22 C 0.1514(7) 0.2867(3) 0.20793(13) 0.0538(19) Uani 1 1 d . . .
H22A H 0.2175 0.3058 0.2022 0.065 Uiso 1 1 calc R . .
C23 C 0.1341(8) 0.2825(4) 0.23144(14) 0.066(2) Uani 1 1 d . . .
H23A H 0.1891 0.2989 0.2415 0.080 Uiso 1 1 calc R . .
C24 C 0.0410(9) 0.2554(4) 0.24012(15) 0.069(3) Uani 1 1 d . . .
H24A H 0.0302 0.2539 0.2561 0.083 Uiso 1 1 calc R . .
C25 C -0.0369(8) 0.2304(4) 0.22609(13) 0.059(2) Uani 1 1 d . . .
H25A H -0.1007 0.2103 0.2323 0.070 Uiso 1 1 calc R . .
C26 C -0.0241(6) 0.2340(3) 0.20229(11) 0.0422(17) Uani 1 1 d . . .
H26A H -0.0798 0.2169 0.1926 0.051 Uiso 1 1 calc R . .
C27 C -0.0302(6) 0.3111(3) 0.11628(11) 0.0331(15) Uani 1 1 d . . .
C28 C 0.0100(7) 0.3665(3) 0.11301(11) 0.0410(17) Uani 1 1 d . . .
H28A H 0.0728 0.3802 0.1218 0.049 Uiso 1 1 calc R . .
C29 C -0.0410(7) 0.4037(3) 0.09674(13) 0.054(2) Uani 1 1 d . . .
H29A H -0.0120 0.4417 0.0945 0.064 Uiso 1 1 calc R . .
C30 C -0.1338(8) 0.3840(3) 0.08410(13) 0.056(2) Uani 1 1 d . . .
H30A H -0.1706 0.4093 0.0737 0.068 Uiso 1 1 calc R . .
C31 C -0.1727(7) 0.3277(3) 0.08659(14) 0.056(2) Uani 1 1 d . . .
H31A H -0.2339 0.3139 0.0774 0.067 Uiso 1 1 calc R . .
C32 C -0.1221(6) 0.2913(3) 0.10250(11) 0.0426(16) Uani 1 1 d . . .
H32A H -0.1494 0.2527 0.1042 0.051 Uiso 1 1 calc R . .
C33 C -0.0590(6) 0.3339(3) 0.16233(11) 0.0348(15) Uani 1 1 d . . .
C34 C -0.1760(7) 0.3288(3) 0.15802(12) 0.0434(17) Uani 1 1 d . . .
H34A H -0.2058 0.2943 0.1515 0.052 Uiso 1 1 calc R . .
C35 C -0.2505(7) 0.3755(4) 0.16353(12) 0.055(2) Uani 1 1 d . . .
H35A H -0.3305 0.3726 0.1606 0.066 Uiso 1 1 calc R . .
C36 C -0.2060(9) 0.4242(4) 0.17296(13) 0.062(2) Uani 1 1 d . . .
H36A H -0.2559 0.4556 0.1764 0.075 Uiso 1 1 calc R . .
C37 C -0.0904(8) 0.4297(3) 0.17767(12) 0.053(2) Uani 1 1 d . . .
H37A H -0.0613 0.4646 0.1841 0.063 Uiso 1 1 calc R . .
C38 C -0.0164(7) 0.3833(3) 0.17293(11) 0.0427(17) Uani 1 1 d . . .
H38A H 0.0624 0.3856 0.1769 0.051 Uiso 1 1 calc R . .
C39 C 0.3476(6) 0.3172(3) 0.15954(11) 0.0369(15) Uani 1 1 d . . .
C40 C 0.4248(7) 0.3007(4) 0.17607(13) 0.057(2) Uani 1 1 d . . .
H40A H 0.4479 0.2613 0.1773 0.069 Uiso 1 1 calc R . .
C41 C 0.4693(8) 0.3424(6) 0.19103(15) 0.075(3) Uani 1 1 d . . .
H41A H 0.5222 0.3308 0.2024 0.089 Uiso 1 1 calc R . .
C42 C 0.4379(11) 0.3992(6) 0.1896(2) 0.095(4) Uani 1 1 d . . .
H42A H 0.4705 0.4272 0.1994 0.114 Uiso 1 1 calc R . .
C43 C 0.3573(10) 0.4154(4) 0.17335(17) 0.076(3) Uani 1 1 d . . .
H43A H 0.3329 0.4547 0.1725 0.091 Uiso 1 1 calc R . .
C44 C 0.3130(7) 0.3755(3) 0.15868(14) 0.054(2) Uani 1 1 d . . .
H44A H 0.2580 0.3873 0.1477 0.065 Uiso 1 1 calc R . .
C45 C 0.2684(7) 0.2415(3) 0.08507(11) 0.0429(17) Uani 1 1 d . . .
C46 C 0.1893(8) 0.2469(3) 0.06770(13) 0.060(2) Uani 1 1 d . . .
H46A H 0.1138 0.2599 0.0710 0.072 Uiso 1 1 calc R . .
C47 C 0.2194(12) 0.2333(5) 0.04550(17) 0.087(3) Uani 1 1 d . . .
H47A H 0.1642 0.2359 0.0337 0.105 Uiso 1 1 calc R . .
C48 C 0.3295(13) 0.2161(4) 0.04090(17) 0.092(4) Uani 1 1 d . . .
H48A H 0.3516 0.2090 0.0256 0.110 Uiso 1 1 calc R . .
C49 C 0.4078(10) 0.2089(4) 0.05777(17) 0.074(3) Uani 1 1 d . . .
H49A H 0.4825 0.1946 0.0544 0.089 Uiso 1 1 calc R . .
C50 C 0.3771(7) 0.2227(3) 0.08025(15) 0.056(2) Uani 1 1 d . . .
H50A H 0.4320 0.2190 0.0921 0.068 Uiso 1 1 calc R . .
C51 C 0.3777(6) 0.3293(3) 0.11180(11) 0.0368(16) Uani 1 1 d . . .
C52 C 0.4928(7) 0.3328(3) 0.11693(13) 0.0489(19) Uani 1 1 d . . .
H52A H 0.5269 0.3049 0.1266 0.059 Uiso 1 1 calc R . .
C53 C 0.5596(8) 0.3778(4) 0.10775(15) 0.064(2) Uani 1 1 d . . .
H53A H 0.6387 0.3804 0.1115 0.077 Uiso 1 1 calc R . .
C54 C 0.5116(10) 0.4181(4) 0.09345(15) 0.074(3) Uani 1 1 d . . .
H54A H 0.5570 0.4479 0.0869 0.088 Uiso 1 1 calc R . .
C55 C 0.3980(10) 0.4142(4) 0.08904(14) 0.070(3) Uani 1 1 d . . .
H55A H 0.3641 0.4430 0.0797 0.084 Uiso 1 1 calc R . .
C56 C 0.3290(8) 0.3708(3) 0.09732(12) 0.052(2) Uani 1 1 d . . .
H56A H 0.2501 0.3689 0.0933 0.062 Uiso 1 1 calc R . .
C101 C 0.1723(7) 0.8034(3) 0.18034(13) 0.0439(18) Uani 1 1 d . . .
C102 C 0.0961(6) 0.8530(3) 0.17553(14) 0.0512(19) Uani 1 1 d . . .
H10A H 0.1237 0.8736 0.1621 0.077 Uiso 1 1 calc R . .
H10B H 0.0959 0.8795 0.1885 0.077 Uiso 1 1 calc R . .
H10C H 0.0179 0.8389 0.1728 0.077 Uiso 1 1 calc R . .
C103 C 0.3031(6) 0.8194(3) 0.23697(11) 0.0365(16) Uani 1 1 d . . .
C104 C 0.2916(7) 0.8016(3) 0.25947(11) 0.0480(19) Uani 1 1 d . . .
H10E H 0.3299 0.7676 0.2646 0.058 Uiso 1 1 calc R . .
C105 C 0.2248(9) 0.8334(4) 0.27443(13) 0.066(3) Uani 1 1 d . . .
H10F H 0.2189 0.8215 0.2898 0.079 Uiso 1 1 calc R . .
C106 C 0.1663(8) 0.8823(4) 0.26710(18) 0.070(3) Uani 1 1 d . . .
H10G H 0.1182 0.9032 0.2772 0.084 Uiso 1 1 calc R . .
C107 C 0.1787(7) 0.9003(3) 0.24507(16) 0.060(2) Uani 1 1 d . . .
H10H H 0.1396 0.9340 0.2400 0.071 Uiso 1 1 calc R . .
C108 C 0.2481(6) 0.8694(3) 0.23023(13) 0.0421(17) Uani 1 1 d . . .
H10I H 0.2578 0.8830 0.2152 0.050 Uiso 1 1 calc R . .
C109 C 0.5895(5) 0.7934(3) 0.17883(11) 0.0352(15) Uani 1 1 d . . .
C110 C 0.6898(6) 0.7786(3) 0.18946(13) 0.0450(17) Uani 1 1 d . . .
H11B H 0.6874 0.7642 0.2045 0.054 Uiso 1 1 calc R . .
C111 C 0.7961(7) 0.7843(4) 0.17854(17) 0.064(2) Uani 1 1 d . . .
H11C H 0.8649 0.7737 0.1861 0.077 Uiso 1 1 calc R . .
C112 C 0.7995(7) 0.8052(4) 0.15692(17) 0.067(3) Uani 1 1 d . . .
H11D H 0.8711 0.8089 0.1493 0.080 Uiso 1 1 calc R . .
C113 C 0.7024(8) 0.8205(3) 0.14629(14) 0.061(2) Uani 1 1 d . . .
H11E H 0.7066 0.8358 0.1314 0.073 Uiso 1 1 calc R . .
C114 C 0.5950(6) 0.8146(3) 0.15671(12) 0.0435(17) Uani 1 1 d . . .
H11F H 0.5268 0.8248 0.1488 0.052 Uiso 1 1 calc R . .
C115 C 0.5162(5) 0.8557(3) 0.21852(11) 0.0330(15) Uani 1 1 d . . .
C116 C 0.5269(6) 0.9073(3) 0.20625(13) 0.0417(17) Uani 1 1 d . . .
H11G H 0.4956 0.9103 0.1914 0.050 Uiso 1 1 calc R . .
C117 C 0.5835(7) 0.9542(3) 0.21588(14) 0.053(2) Uani 1 1 d . . .
H11H H 0.5881 0.9897 0.2078 0.063 Uiso 1 1 calc R . .
C118 C 0.6336(7) 0.9501(3) 0.23713(14) 0.054(2) Uani 1 1 d . . .
H11I H 0.6737 0.9821 0.2434 0.065 Uiso 1 1 calc R . .
C119 C 0.6240(7) 0.8987(3) 0.24892(13) 0.0497(19) Uani 1 1 d . . .
H11J H 0.6580 0.8953 0.2635 0.060 Uiso 1 1 calc R . .
C120 C 0.5657(6) 0.8523(3) 0.23982(12) 0.0438(17) Uani 1 1 d . . .
H12B H 0.5594 0.8173 0.2483 0.053 Uiso 1 1 calc R . .
C121 C 0.4314(6) 0.6586(3) 0.24158(11) 0.0342(15) Uani 1 1 d . . .
C122 C 0.5281(6) 0.6851(3) 0.25000(12) 0.0400(16) Uani 1 1 d . . .
H12C H 0.5805 0.7037 0.2400 0.048 Uiso 1 1 calc R . .
C123 C 0.5489(8) 0.6846(3) 0.27353(13) 0.053(2) Uani 1 1 d . . .
H12D H 0.6165 0.7019 0.2795 0.064 Uiso 1 1 calc R . .
C124 C 0.4714(8) 0.6591(3) 0.28777(13) 0.057(2) Uani 1 1 d . . .
H12E H 0.4851 0.6595 0.3036 0.069 Uiso 1 1 calc R . .
C125 C 0.3754(7) 0.6332(3) 0.27964(12) 0.0522(19) Uani 1 1 d . . .
H12F H 0.3228 0.6153 0.2898 0.063 Uiso 1 1 calc R . .
C126 C 0.3537(7) 0.6329(3) 0.25614(12) 0.0428(17) Uani 1 1 d . . .
H12G H 0.2862 0.6152 0.2504 0.051 Uiso 1 1 calc R . .
C127 C 0.5131(6) 0.6272(3) 0.16157(11) 0.0326(15) Uani 1 1 d . . .
C128 C 0.4937(7) 0.5674(3) 0.15971(12) 0.0449(17) Uani 1 1 d . . .
H12H H 0.4522 0.5476 0.1712 0.054 Uiso 1 1 calc R . .
C129 C 0.5357(7) 0.5368(3) 0.14083(14) 0.054(2) Uani 1 1 d . . .
H12I H 0.5221 0.4963 0.1395 0.065 Uiso 1 1 calc R . .
C130 C 0.5961(7) 0.5653(4) 0.12443(13) 0.057(2) Uani 1 1 d . . .
H13B H 0.6250 0.5443 0.1118 0.068 Uiso 1 1 calc R . .
C131 C 0.6154(7) 0.6238(4) 0.12596(13) 0.057(2) Uani 1 1 d . . .
H13C H 0.6560 0.6433 0.1143 0.068 Uiso 1 1 calc R . .
C132 C 0.5759(6) 0.6544(3) 0.14453(12) 0.0427(17) Uani 1 1 d . . .
H13D H 0.5920 0.6947 0.1457 0.051 Uiso 1 1 calc R . .
C133 C 0.5672(6) 0.6008(3) 0.20809(11) 0.0329(15) Uani 1 1 d . . .
C134 C 0.5425(6) 0.5489(3) 0.21952(11) 0.0338(15) Uani 1 1 d . . .
H13E H 0.4652 0.5395 0.2232 0.041 Uiso 1 1 calc R . .
C135 C 0.6294(7) 0.5116(3) 0.22549(11) 0.0429(17) Uani 1 1 d . . .
H13F H 0.6117 0.4762 0.2330 0.051 Uiso 1 1 calc R . .
C136 C 0.7407(7) 0.5249(3) 0.22075(11) 0.0452(18) Uani 1 1 d . . .
H13G H 0.8003 0.4993 0.2253 0.054 Uiso 1 1 calc R . .
C137 C 0.7673(6) 0.5755(3) 0.20932(11) 0.0416(16) Uani 1 1 d . . .
H13H H 0.8451 0.5842 0.2059 0.050 Uiso 1 1 calc R . .
C138 C 0.6816(6) 0.6134(3) 0.20284(11) 0.0352(15) Uani 1 1 d . . .
H13I H 0.7003 0.6480 0.1949 0.042 Uiso 1 1 calc R . .
C139 C 0.1436(5) 0.6009(3) 0.20850(11) 0.0331(14) Uani 1 1 d . . .
C140 C 0.0744(7) 0.6142(4) 0.22676(12) 0.051(2) Uani 1 1 d . . .
H14B H 0.0510 0.6532 0.2291 0.061 Uiso 1 1 calc R . .
C141 C 0.0380(7) 0.5709(5) 0.24183(14) 0.068(3) Uani 1 1 d . . .
H14C H -0.0081 0.5808 0.2545 0.082 Uiso 1 1 calc R . .
C142 C 0.0696(9) 0.5134(5) 0.23815(17) 0.077(3) Uani 1 1 d . . .
H14D H 0.0433 0.4837 0.2480 0.092 Uiso 1 1 calc R . .
C143 C 0.1403(9) 0.4998(4) 0.21980(17) 0.072(3) Uani 1 1 d . . .
H14E H 0.1624 0.4608 0.2171 0.086 Uiso 1 1 calc R . .
C144 C 0.1777(7) 0.5435(3) 0.20567(12) 0.0461(18) Uani 1 1 d . . .
H14F H 0.2285 0.5341 0.1936 0.055 Uiso 1 1 calc R . .
C145 C 0.2171(6) 0.6815(2) 0.13507(10) 0.0302(14) Uani 1 1 d . . .
C146 C 0.2805(6) 0.6547(3) 0.11800(11) 0.0403(16) Uani 1 1 d . . .
H14G H 0.3468 0.6327 0.1218 0.048 Uiso 1 1 calc R . .
C147 C 0.2473(7) 0.6598(3) 0.09554(13) 0.051(2) Uani 1 1 d . . .
H14H H 0.2893 0.6406 0.0840 0.061 Uiso 1 1 calc R . .
C148 C 0.1523(8) 0.6933(4) 0.08996(12) 0.054(2) Uani 1 1 d . . .
H14I H 0.1295 0.6972 0.0746 0.064 Uiso 1 1 calc R . .
C149 C 0.0911(7) 0.7209(3) 0.10681(13) 0.053(2) Uani 1 1 d . . .
H14J H 0.0267 0.7442 0.1030 0.063 Uiso 1 1 calc R . .
C150 C 0.1237(6) 0.7146(3) 0.12931(11) 0.0431(16) Uani 1 1 d . . .
H15A H 0.0808 0.7334 0.1408 0.052 Uiso 1 1 calc R . .
C151 C 0.0977(6) 0.6024(3) 0.16088(11) 0.0345(15) Uani 1 1 d . . .
C152 C -0.0181(6) 0.6128(3) 0.16353(12) 0.0449(18) Uani 1 1 d . . .
H15B H -0.0435 0.6432 0.1732 0.054 Uiso 1 1 calc R . .
C153 C -0.0979(8) 0.5786(4) 0.15199(15) 0.068(3) Uani 1 1 d . . .
H15C H -0.1777 0.5861 0.1537 0.081 Uiso 1 1 calc R . .
C154 C -0.0622(10) 0.5346(5) 0.13834(15) 0.079(3) Uani 1 1 d . . .
H15D H -0.1172 0.5120 0.1304 0.095 Uiso 1 1 calc R . .
C155 C 0.0546(10) 0.5224(3) 0.13596(13) 0.063(3) Uani 1 1 d . . .
H15E H 0.0797 0.4905 0.1270 0.075 Uiso 1 1 calc R . .
C156 C 0.1327(7) 0.5577(3) 0.14685(12) 0.0488(19) Uani 1 1 d . . .
H15F H 0.2125 0.5512 0.1447 0.059 Uiso 1 1 calc R . .
C201 C 0.8407(8) 0.9775(4) 0.06009(13) 0.054(2) Uani 1 1 d . . .
C202 C 0.9082(8) 0.9797(5) 0.08034(16) 0.078(3) Uani 1 1 d . . .
H20A H 0.8760 1.0088 0.0907 0.117 Uiso 1 1 calc R . .
H20B H 0.9873 0.9903 0.0765 0.117 Uiso 1 1 calc R . .
H20C H 0.9075 0.9416 0.0877 0.117 Uiso 1 1 calc R . .
C203 C 0.9238(5) 0.9396(3) -0.02139(11) 0.0334(15) Uani 1 1 d . . .
C204 C 0.9916(7) 0.8920(3) -0.01714(15) 0.0511(19) Uani 1 1 d . . .
H20E H 1.0032 0.8797 -0.0019 0.061 Uiso 1 1 calc R . .
C205 C 1.0427(7) 0.8618(4) -0.03442(16) 0.061(2) Uani 1 1 d . . .
H20F H 1.0876 0.8285 -0.0311 0.073 Uiso 1 1 calc R . .
C206 C 1.0295(8) 0.8797(4) -0.05700(16) 0.062(2) Uani 1 1 d . . .
H20G H 1.0668 0.8593 -0.0689 0.075 Uiso 1 1 calc R . .
C207 C 0.9619(7) 0.9272(3) -0.06179(14) 0.056(2) Uani 1 1 d . . .
H20H H 0.9517 0.9395 -0.0770 0.067 Uiso 1 1 calc R . .
C208 C 0.9087(6) 0.9573(3) -0.04421(12) 0.0398(16) Uani 1 1 d . . .
H20I H 0.8618 0.9899 -0.0475 0.048 Uiso 1 1 calc R . .
C209 C 0.8051(7) 1.1088(3) 0.02192(12) 0.0470(19) Uani 1 1 d . . .
C210 C 0.7214(8) 1.1504(3) 0.01851(16) 0.065(2) Uani 1 1 d . . .
H21A H 0.6566 1.1413 0.0094 0.078 Uiso 1 1 calc R . .
C211 C 0.7300(10) 1.2046(4) 0.0280(2) 0.093(4) Uani 1 1 d . . .
H21B H 0.6701 1.2320 0.0257 0.112 Uiso 1 1 calc R . .
C212 C 0.8211(12) 1.2190(5) 0.0402(2) 0.094(4) Uani 1 1 d . . .
H21C H 0.8270 1.2572 0.0461 0.113 Uiso 1 1 calc R . .
C213 C 0.9069(11) 1.1797(5) 0.04443(18) 0.093(4) Uani 1 1 d . . .
H21D H 0.9706 1.1903 0.0536 0.112 Uiso 1 1 calc R . .
C214 C 0.8997(8) 1.1227(4) 0.03489(14) 0.063(2) Uani 1 1 d . . .
H21E H 0.9588 1.0951 0.0374 0.076 Uiso 1 1 calc R . .
C215 C 0.9555(6) 1.0612(3) -0.01205(12) 0.0376(16) Uani 1 1 d . . .
C216 C 1.0685(6) 1.0462(3) -0.01078(13) 0.0440(18) Uani 1 1 d . . .
H21F H 1.0902 1.0127 -0.0024 0.053 Uiso 1 1 calc R . .
C217 C 1.1518(7) 1.0790(4) -0.02143(16) 0.066(2) Uani 1 1 d . . .
H21G H 1.2303 1.0684 -0.0200 0.079 Uiso 1 1 calc R . .
C218 C 1.1223(9) 1.1261(4) -0.03395(17) 0.072(3) Uani 1 1 d . . .
H21H H 1.1798 1.1481 -0.0415 0.086 Uiso 1 1 calc R . .
C219 C 1.0094(8) 1.1417(3) -0.03569(14) 0.060(2) Uani 1 1 d . . .
H21I H 0.9886 1.1747 -0.0444 0.072 Uiso 1 1 calc R . .
C220 C 0.9253(7) 1.1099(3) -0.02488(12) 0.0449(18) Uani 1 1 d . . .
H22B H 0.8471 1.1210 -0.0261 0.054 Uiso 1 1 calc R . .
C221 C 0.6356(6) 0.8423(3) -0.01295(10) 0.0355(15) Uani 1 1 d . . .
C222 C 0.5333(7) 0.8140(3) -0.00715(13) 0.0452(18) Uani 1 1 d . . .
H22C H 0.4739 0.8343 0.0005 0.054 Uiso 1 1 calc R . .
C223 C 0.5196(8) 0.7559(3) -0.01266(15) 0.058(2) Uani 1 1 d . . .
H22D H 0.4505 0.7367 -0.0086 0.069 Uiso 1 1 calc R . .
C224 C 0.6025(9) 0.7258(3) -0.02376(14) 0.061(2) Uani 1 1 d . . .
H22E H 0.5905 0.6863 -0.0276 0.073 Uiso 1 1 calc R . .
C225 C 0.7047(8) 0.7529(3) -0.02943(14) 0.060(2) Uani 1 1 d . . .
H22F H 0.7635 0.7319 -0.0370 0.072 Uiso 1 1 calc R . .
C226 C 0.7208(7) 0.8115(3) -0.02394(11) 0.0404(16) Uani 1 1 d . . .
H22G H 0.7908 0.8302 -0.0278 0.048 Uiso 1 1 calc R . .
C227 C 0.5493(6) 1.0464(3) -0.01346(12) 0.0365(16) Uani 1 1 d . . .
C228 C 0.6095(6) 1.0656(3) -0.03241(12) 0.0432(17) Uani 1 1 d . . .
H22H H 0.6672 1.0412 -0.0386 0.052 Uiso 1 1 calc R . .
C229 C 0.5897(7) 1.1174(3) -0.04240(13) 0.053(2) Uani 1 1 d . . .
H22I H 0.6334 1.1293 -0.0552 0.064 Uiso 1 1 calc R . .
C230 C 0.5046(8) 1.1528(3) -0.03366(14) 0.057(2) Uani 1 1 d . . .
H23B H 0.4900 1.1893 -0.0405 0.068 Uiso 1 1 calc R . .
C231 C 0.4411(7) 1.1362(3) -0.01531(15) 0.055(2) Uani 1 1 d . . .
H23C H 0.3814 1.1606 -0.0098 0.066 Uiso 1 1 calc R . .
C232 C 0.4639(7) 1.0830(3) -0.00446(12) 0.0458(18) Uani 1 1 d . . .
H23D H 0.4224 1.0719 0.0087 0.055 Uiso 1 1 calc R . .
C233 C 0.5084(6) 0.9378(3) -0.03306(12) 0.0390(16) Uani 1 1 d . . .
C234 C 0.3921(6) 0.9486(3) -0.03151(13) 0.0454(18) Uani 1 1 d . . .
H23E H 0.3591 0.9574 -0.0172 0.055 Uiso 1 1 calc R . .
C235 C 0.3226(8) 0.9468(3) -0.05065(17) 0.060(2) Uani 1 1 d . . .
H23F H 0.2423 0.9533 -0.0493 0.073 Uiso 1 1 calc R . .
C236 C 0.3689(9) 0.9359(3) -0.07133(15) 0.063(2) Uani 1 1 d . . .
H23G H 0.3212 0.9368 -0.0844 0.075 Uiso 1 1 calc R . .
C237 C 0.4833(9) 0.9238(3) -0.07369(12) 0.057(2) Uani 1 1 d . . .
H23H H 0.5144 0.9146 -0.0881 0.068 Uiso 1 1 calc R . .
C238 C 0.5536(7) 0.9249(3) -0.05458(13) 0.0461(18) Uani 1 1 d . . .
H23I H 0.6332 0.9169 -0.0561 0.055 Uiso 1 1 calc R . .
C239 C 0.7233(6) 0.8231(3) 0.05247(11) 0.0358(15) Uani 1 1 d . . .
C240 C 0.7493(6) 0.7731(3) 0.03999(13) 0.0447(17) Uani 1 1 d . . .
H24B H 0.7342 0.7721 0.0242 0.054 Uiso 1 1 calc R . .
C241 C 0.7961(6) 0.7257(3) 0.05041(13) 0.0483(18) Uani 1 1 d . . .
H24C H 0.8122 0.6920 0.0417 0.058 Uiso 1 1 calc R . .
C242 C 0.8209(7) 0.7257(3) 0.07349(13) 0.0488(19) Uani 1 1 d . . .
H24D H 0.8503 0.6920 0.0807 0.059 Uiso 1 1 calc R . .
C243 C 0.8014(7) 0.7763(3) 0.08569(13) 0.053(2) Uani 1 1 d . . .
H24E H 0.8214 0.7778 0.1013 0.064 Uiso 1 1 calc R . .
C244 C 0.7528(6) 0.8248(3) 0.07535(11) 0.0420(17) Uani 1 1 d . . .
H24F H 0.7397 0.8590 0.0839 0.050 Uiso 1 1 calc R . .
C245 C 0.4295(6) 0.9690(3) 0.04515(11) 0.0378(16) Uani 1 1 d . . .
C246 C 0.4048(8) 1.0239(3) 0.05396(15) 0.061(2) Uani 1 1 d . . .
H24G H 0.4658 1.0471 0.0596 0.074 Uiso 1 1 calc R . .
C247 C 0.2951(10) 1.0451(4) 0.05466(16) 0.077(3) Uani 1 1 d . . .
H24H H 0.2812 1.0826 0.0608 0.092 Uiso 1 1 calc R . .
C248 C 0.2052(9) 1.0129(5) 0.04662(19) 0.086(3) Uani 1 1 d . . .
H24I H 0.1291 1.0277 0.0472 0.103 Uiso 1 1 calc R . .
C249 C 0.2276(8) 0.9577(5) 0.03755(15) 0.070(3) Uani 1 1 d . . .
H24J H 0.1659 0.9346 0.0321 0.084 Uiso 1 1 calc R . .
C250 C 0.3397(7) 0.9364(4) 0.03644(12) 0.0510(19) Uani 1 1 d . . .
H25B H 0.3545 0.8997 0.0297 0.061 Uiso 1 1 calc R . .
C251 C 0.5069(6) 0.8621(3) 0.06592(12) 0.0375(16) Uani 1 1 d . . .
C252 C 0.4756(7) 0.8045(3) 0.06148(13) 0.0490(19) Uani 1 1 d . . .
H25C H 0.4905 0.7875 0.0471 0.059 Uiso 1 1 calc R . .
C253 C 0.4211(7) 0.7718(4) 0.07889(17) 0.066(2) Uani 1 1 d . . .
H25D H 0.3999 0.7326 0.0763 0.079 Uiso 1 1 calc R . .
C254 C 0.3998(8) 0.7968(4) 0.09906(15) 0.068(2) Uani 1 1 d . . .
H25E H 0.3636 0.7745 0.1105 0.081 Uiso 1 1 calc R . .
C255 C 0.4287(7) 0.8539(4) 0.10377(14) 0.061(2) Uani 1 1 d . . .
H25F H 0.4127 0.8701 0.1182 0.073 Uiso 1 1 calc R . .
C256 C 0.4821(7) 0.8875(3) 0.08690(12) 0.0472(18) Uani 1 1 d . . .
H25G H 0.5011 0.9270 0.0897 0.057 Uiso 1 1 calc R . .
O2S O -0.0005(8) 0.8660(4) 0.11707(16) 0.118(3) Uiso 1 1 d . . .
C5S C 0.0836(12) 0.8822(5) 0.1056(2) 0.101(4) Uiso 1 1 d . . .
C4S C 0.1028(12) 0.8598(6) 0.0826(2) 0.114(4) Uiso 1 1 d . . .
H4SA H 0.0433 0.8313 0.0789 0.171 Uiso 1 1 calc R . .
H4SB H 0.1785 0.8413 0.0818 0.171 Uiso 1 1 calc R . .
H4SC H 0.0995 0.8920 0.0717 0.171 Uiso 1 1 calc R . .
C6S C 0.1640(15) 0.9300(7) 0.1149(3) 0.152(6) Uiso 1 1 d . . .
H6SA H 0.1412 0.9400 0.1304 0.228 Uiso 1 1 calc R . .
H6SB H 0.1586 0.9645 0.1052 0.228 Uiso 1 1 calc R . .
H6SC H 0.2433 0.9157 0.1149 0.228 Uiso 1 1 calc R . .
O1S O 0.4898(12) -0.0489(6) 0.1474(2) 0.185(5) Uiso 1 1 d . . .
C1S C 0.6472(16) -0.0070(7) 0.1243(3) 0.161(6) Uiso 1 1 d . . .
H1SA H 0.6363 -0.0435 0.1161 0.241 Uiso 1 1 calc R . .
H1SB H 0.7279 -0.0033 0.1288 0.241 Uiso 1 1 calc R . .
H1SC H 0.6261 0.0257 0.1145 0.241 Uiso 1 1 calc R . .
C3S C 0.5592(15) 0.0405(7) 0.1620(3) 0.148(6) Uiso 1 1 d . . .
H3SA H 0.5011 0.0294 0.1732 0.222 Uiso 1 1 calc R . .
H3SB H 0.5349 0.0761 0.1542 0.222 Uiso 1 1 calc R . .
H3SC H 0.6327 0.0472 0.1696 0.222 Uiso 1 1 calc R . .
C2S C 0.5726(15) -0.0068(7) 0.1452(3) 0.134(5) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Pd1 N1 90.9(2) . . ?
N4 Pd1 N7 89.4(2) . . ?
N1 Pd1 N7 171.0(2) . . ?
N4 Pd1 O1 172.2(2) . . ?
N1 Pd1 O1 88.4(2) . . ?
N7 Pd1 O1 90.2(2) . . ?
N4 Pd1 Pd2 86.51(15) . . ?
N1 Pd1 Pd2 85.49(15) . . ?
N7 Pd1 Pd2 85.58(14) . . ?
O1 Pd1 Pd2 85.69(17) . . ?
N6 Pd2 N8 91.1(2) . . ?
N6 Pd2 N2 89.7(2) . . ?
N8 Pd2 N2 170.1(2) . . ?
N6 Pd2 O2 173.3(2) . . ?
N8 Pd2 O2 88.7(2) . . ?
N2 Pd2 O2 89.4(2) . . ?
N6 Pd2 Pd1 85.10(14) . . ?
N8 Pd2 Pd1 85.35(15) . . ?
N2 Pd2 Pd1 84.91(15) . . ?
O2 Pd2 Pd1 88.21(15) . . ?
N13 Pd3 N10 89.5(2) . . ?
N13 Pd3 N16 90.5(2) . . ?
N10 Pd3 N16 171.8(2) . . ?
N13 Pd3 O3 171.3(2) . . ?
N10 Pd3 O3 88.30(19) . . ?
N16 Pd3 O3 90.43(19) . . ?
N13 Pd3 Pd4 86.53(15) . . ?
N10 Pd3 Pd4 85.64(14) . . ?
N16 Pd3 Pd4 86.13(14) . . ?
O3 Pd3 Pd4 84.87(13) . . ?
N14 Pd4 N17 89.9(2) . . ?
N14 Pd4 N11 89.7(2) . . ?
N17 Pd4 N11 171.2(2) . . ?
N14 Pd4 O4 171.3(2) . . ?
N17 Pd4 O4 89.88(19) . . ?
N11 Pd4 O4 89.23(19) . . ?
N14 Pd4 Pd3 85.32(15) . . ?
N17 Pd4 Pd3 85.63(14) . . ?
N11 Pd4 Pd3 85.55(14) . . ?
O4 Pd4 Pd3 85.94(14) . . ?
N22 Pd5 N25 90.8(2) . . ?
N22 Pd5 N19 90.3(2) . . ?
N25 Pd5 N19 171.1(2) . . ?
N22 Pd5 O5 170.3(2) . . ?
N25 Pd5 O5 87.4(2) . . ?
N19 Pd5 O5 90.0(2) . . ?
N22 Pd5 Pd6 85.93(14) . . ?
N25 Pd5 Pd6 85.56(14) . . ?
N19 Pd5 Pd6 85.67(14) . . ?
O5 Pd5 Pd6 84.42(15) . . ?
N23 Pd6 N20 90.6(2) . . ?
N23 Pd6 N26 90.6(2) . . ?
N20 Pd6 N26 171.0(2) . . ?
N23 Pd6 O6 173.4(2) . . ?
N20 Pd6 O6 88.9(2) . . ?
N26 Pd6 O6 88.9(2) . . ?
N23 Pd6 Pd5 85.87(15) . . ?
N20 Pd6 Pd5 85.86(15) . . ?
N26 Pd6 Pd5 85.30(15) . . ?
O6 Pd6 Pd5 87.51(14) . . ?
C1 O1 Pd1 117.1(5) . . ?
C1 O2 Pd2 114.8(5) . . ?
C101 O3 Pd3 119.5(5) . . ?
C101 O4 Pd4 118.0(4) . . ?
C201 O5 Pd5 118.8(5) . . ?
C201 O6 Pd6 117.1(5) . . ?
C3A N1 C3 122.3(5) . . ?
C3A N1 Pd1 121.2(4) . . ?
C3 N1 Pd1 114.8(4) . . ?
C3A N2 C9 123.5(6) . . ?
C3A N2 Pd2 120.8(4) . . ?
C9 N2 Pd2 115.6(4) . . ?
N2 C3A N1 122.8(6) . . ?
N2 C3A C15 119.5(6) . . ?
N1 C3A C15 117.6(6) . . ?
C5A N4 C21 121.1(6) . . ?
C5A N4 Pd1 120.5(4) . . ?
C21 N4 Pd1 117.0(4) . . ?
N6 C5A N4 122.5(6) . . ?
N6 C5A C33 117.6(5) . . ?
N4 C5A C33 119.8(6) . . ?
C5A N6 C27 120.2(5) . . ?
C5A N6 Pd2 121.4(4) . . ?
C27 N6 Pd2 117.9(4) . . ?
C9A N7 C39 121.9(5) . . ?
C9A N7 Pd1 121.2(4) . . ?
C39 N7 Pd1 116.3(4) . . ?
C9A N8 C45 119.6(6) . . ?
C9A N8 Pd2 121.3(4) . . ?
C45 N8 Pd2 117.0(4) . . ?
N7 C9A N8 121.6(6) . . ?
N7 C9A C51 119.3(6) . . ?
N8 C9A C51 119.2(6) . . ?
C12A N10 C103 121.4(5) . . ?
C12A N10 Pd3 121.9(4) . . ?
C103 N10 Pd3 113.6(4) . . ?
C12A N11 C109 122.4(5) . . ?
C12A N11 Pd4 120.9(4) . . ?
C109 N11 Pd4 116.6(4) . . ?
N11 C12A N10 122.3(5) . . ?
N11 C12A C115 119.9(6) . . ?
N10 C12A C115 117.8(5) . . ?
C15A N13 C121 121.5(5) . . ?
C15A N13 Pd3 120.6(4) . . ?
C121 N13 Pd3 116.3(4) . . ?
C15A N14 C127 122.0(5) . . ?
C15A N14 Pd4 121.8(4) . . ?
C127 N14 Pd4 115.2(4) . . ?
N14 C15A N13 122.1(6) . . ?
N14 C15A C133 119.0(6) . . ?
N13 C15A C133 118.8(6) . . ?
C18A N16 C139 121.5(5) . . ?
C18A N16 Pd3 119.8(4) . . ?
C139 N16 Pd3 118.4(4) . . ?
C18A N17 C145 118.7(5) . . ?
C18A N17 Pd4 121.8(4) . . ?
C145 N17 Pd4 117.7(4) . . ?
N17 C18A N16 123.1(5) . . ?
N17 C18A C151 118.0(5) . . ?
N16 C18A C151 118.9(5) . . ?
C21A N19 C203 123.2(5) . . ?
C21A N19 Pd5 120.5(4) . . ?
C203 N19 Pd5 116.1(4) . . ?
C21A N20 C209 122.4(5) . . ?
C21A N20 Pd6 121.9(4) . . ?
C209 N20 Pd6 114.6(4) . . ?
N20 C21A N19 122.0(5) . . ?
N20 C21A C215 120.2(5) . . ?
N19 C21A C215 117.7(6) . . ?
C24A N22 C221 121.6(5) . . ?
C24A N22 Pd5 121.0(4) . . ?
C221 N22 Pd5 116.1(4) . . ?
C24A N23 C227 120.0(5) . . ?
C24A N23 Pd6 121.8(4) . . ?
C227 N23 Pd6 116.1(4) . . ?
N23 C24A N22 121.6(6) . . ?
N23 C24A C233 117.0(6) . . ?
N22 C24A C233 121.4(6) . . ?
C27A N25 C239 121.3(5) . . ?
C27A N25 Pd5 121.9(4) . . ?
C239 N25 Pd5 115.1(4) . . ?
C27A N26 C245 122.3(5) . . ?
C27A N26 Pd6 121.1(5) . . ?
C245 N26 Pd6 116.4(4) . . ?
N25 C27A N26 121.6(6) . . ?
N25 C27A C251 117.7(6) . . ?
N26 C27A C251 120.7(6) . . ?
O2 C1 O1 130.4(7) . . ?
O2 C1 C2 118.8(9) . . ?
O1 C1 C2 110.5(9) . . ?
C8 C3 C4 119.0(7) . . ?
C8 C3 N1 120.4(6) . . ?
C4 C3 N1 120.4(7) . . ?
C3 C4 C5 120.8(8) . . ?
C6 C5 C4 119.1(8) . . ?
C5 C6 C7 121.0(8) . . ?
C6 C7 C8 119.7(8) . . ?
C3 C8 C7 120.3(8) . . ?
C14 C9 C10 121.1(8) . . ?
C14 C9 N2 119.1(7) . . ?
C10 C9 N2 119.4(7) . . ?
C11 C10 C9 120.7(10) . . ?
C12 C11 C10 119.7(10) . . ?
C11 C12 C13 121.5(10) . . ?
C12 C13 C14 118.3(10) . . ?
C9 C14 C13 118.7(9) . . ?
C16 C15 C20 119.9(7) . . ?
C16 C15 C3A 118.9(7) . . ?
C20 C15 C3A 120.9(6) . . ?
C15 C16 C17 119.2(8) . . ?
C18 C17 C16 120.8(8) . . ?
C19 C18 C17 119.0(7) . . ?
C18 C19 C20 121.2(8) . . ?
C19 C20 C15 119.7(8) . . ?
C26 C21 C22 118.2(6) . . ?
C26 C21 N4 121.4(6) . . ?
C22 C21 N4 119.9(6) . . ?
C21 C22 C23 119.7(8) . . ?
C24 C23 C22 121.4(8) . . ?
C23 C24 C25 120.1(8) . . ?
C24 C25 C26 120.7(8) . . ?
C21 C26 C25 119.9(7) . . ?
C28 C27 C32 118.4(6) . . ?
C28 C27 N6 122.3(6) . . ?
C32 C27 N6 119.3(6) . . ?
C27 C28 C29 120.9(7) . . ?
C30 C29 C28 119.6(7) . . ?
C31 C30 C29 120.3(7) . . ?
C30 C31 C32 120.0(7) . . ?
C31 C32 C27 120.8(7) . . ?
C38 C33 C34 120.1(7) . . ?
C38 C33 C5A 120.4(6) . . ?
C34 C33 C5A 119.4(6) . . ?
C33 C34 C35 119.4(7) . . ?
C36 C35 C34 119.2(8) . . ?
C35 C36 C37 122.1(8) . . ?
C36 C37 C38 119.3(7) . . ?
C33 C38 C37 119.7(7) . . ?
C40 C39 C44 118.4(7) . . ?
C40 C39 N7 120.1(7) . . ?
C44 C39 N7 121.5(6) . . ?
C39 C40 C41 119.8(9) . . ?
C42 C41 C40 121.3(10) . . ?
C41 C42 C43 118.9(10) . . ?
C44 C43 C42 120.7(10) . . ?
C43 C44 C39 120.9(9) . . ?
C50 C45 C46 119.4(7) . . ?
C50 C45 N8 121.1(7) . . ?
C46 C45 N8 119.4(7) . . ?
C45 C46 C47 120.6(9) . . ?
C48 C47 C46 119.1(10) . . ?
C49 C48 C47 121.2(9) . . ?
C48 C49 C50 119.4(10) . . ?
C45 C50 C49 120.1(9) . . ?
C52 C51 C56 119.2(7) . . ?
C52 C51 C9A 122.1(6) . . ?
C56 C51 C9A 118.7(7) . . ?
C51 C52 C53 119.9(8) . . ?
C54 C53 C52 120.7(9) . . ?
C55 C54 C53 118.1(8) . . ?
C54 C55 C56 123.6(9) . . ?
C55 C56 C51 118.5(9) . . ?
O3 C101 O4 128.5(6) . . ?
O3 C101 C102 117.5(7) . . ?
O4 C101 C102 114.0(7) . . ?
C108 C103 C104 118.5(6) . . ?
C108 C103 N10 120.0(6) . . ?
C104 C103 N10 121.3(6) . . ?
C105 C104 C103 120.3(7) . . ?
C104 C105 C106 120.4(7) . . ?
C107 C106 C105 119.4(8) . . ?
C106 C107 C108 120.2(8) . . ?
C103 C108 C107 121.2(7) . . ?
C110 C109 C114 118.5(6) . . ?
C110 C109 N11 122.8(6) . . ?
C114 C109 N11 118.5(6) . . ?
C109 C110 C111 121.3(7) . . ?
C112 C111 C110 119.3(8) . . ?
C113 C112 C111 120.4(7) . . ?
C112 C113 C114 121.5(8) . . ?
C109 C114 C113 119.0(7) . . ?
C120 C115 C116 118.8(6) . . ?
C120 C115 C12A 121.0(6) . . ?
C116 C115 C12A 120.2(6) . . ?
C117 C116 C115 119.5(7) . . ?
C118 C117 C116 121.2(7) . . ?
C119 C118 C117 118.7(7) . . ?
C120 C119 C118 120.8(7) . . ?
C119 C120 C115 121.0(7) . . ?
C122 C121 C126 120.2(6) . . ?
C122 C121 N13 121.3(6) . . ?
C126 C121 N13 118.2(6) . . ?
C121 C122 C123 119.5(7) . . ?
C124 C123 C122 119.8(8) . . ?
C125 C124 C123 121.1(7) . . ?
C124 C125 C126 119.9(7) . . ?
C121 C126 C125 119.5(7) . . ?
C132 C127 C128 118.1(6) . . ?
C132 C127 N14 119.9(6) . . ?
C128 C127 N14 122.0(6) . . ?
C127 C128 C129 120.0(7) . . ?
C130 C129 C128 120.0(7) . . ?
C129 C130 C131 120.7(7) . . ?
C130 C131 C132 120.0(7) . . ?
C131 C132 C127 121.2(7) . . ?
C138 C133 C134 118.6(6) . . ?
C138 C133 C15A 120.0(6) . . ?
C134 C133 C15A 121.4(6) . . ?
C135 C134 C133 120.4(7) . . ?
C136 C135 C134 120.5(6) . . ?
C135 C136 C137 120.3(6) . . ?
C138 C137 C136 120.5(7) . . ?
C137 C138 C133 119.7(6) . . ?
C140 C139 C144 118.1(6) . . ?
C140 C139 N16 119.5(6) . . ?
C144 C139 N16 122.1(6) . . ?
C139 C140 C141 120.9(8) . . ?
C142 C141 C140 119.9(9) . . ?
C141 C142 C143 119.3(8) . . ?
C144 C143 C142 119.6(9) . . ?
C143 C144 C139 122.1(8) . . ?
C150 C145 C146 119.2(6) . . ?
C150 C145 N17 120.3(6) . . ?
C146 C145 N17 120.5(6) . . ?
C147 C146 C145 120.3(7) . . ?
C146 C147 C148 119.8(7) . . ?
C149 C148 C147 119.8(7) . . ?
C148 C149 C150 120.0(7) . . ?
C145 C150 C149 120.8(7) . . ?
C152 C151 C156 119.1(7) . . ?
C152 C151 C18A 119.2(6) . . ?
C156 C151 C18A 121.5(6) . . ?
C151 C152 C153 119.8(8) . . ?
C154 C153 C152 120.4(9) . . ?
C153 C154 C155 120.5(8) . . ?
C156 C155 C154 118.5(8) . . ?
C155 C156 C151 121.6(8) . . ?
O6 C201 O5 128.8(7) . . ?
O6 C201 C202 118.9(8) . . ?
O5 C201 C202 112.0(9) . . ?
C204 C203 C208 118.2(7) . . ?
C204 C203 N19 118.8(6) . . ?
C208 C203 N19 122.9(6) . . ?
C205 C204 C203 121.2(8) . . ?
C204 C205 C206 120.7(8) . . ?
C207 C206 C205 119.4(7) . . ?
C206 C207 C208 119.8(8) . . ?
C207 C208 C203 120.7(7) . . ?
C214 C209 C210 118.8(7) . . ?
C214 C209 N20 121.1(8) . . ?
C210 C209 N20 120.0(7) . . ?
C211 C210 C209 121.5(10) . . ?
C212 C211 C210 120.4(11) . . ?
C211 C212 C213 121.3(9) . . ?
C212 C213 C214 119.3(10) . . ?
C209 C214 C213 118.6(10) . . ?
C216 C215 C220 118.4(7) . . ?
C216 C215 C21A 120.8(6) . . ?
C220 C215 C21A 120.8(6) . . ?
C215 C216 C217 121.0(7) . . ?
C218 C217 C216 120.4(8) . . ?
C217 C218 C219 119.7(8) . . ?
C218 C219 C220 120.5(8) . . ?
C219 C220 C215 119.9(8) . . ?
C226 C221 C222 119.1(6) . . ?
C226 C221 N22 119.8(6) . . ?
C222 C221 N22 121.0(6) . . ?
C223 C222 C221 119.4(8) . . ?
C224 C223 C222 121.6(8) . . ?
C223 C224 C225 119.9(7) . . ?
C224 C225 C226 119.6(8) . . ?
C221 C226 C225 120.5(7) . . ?
C228 C227 C232 117.9(6) . . ?
C228 C227 N23 121.7(6) . . ?
C232 C227 N23 120.0(6) . . ?
C229 C228 C227 123.1(7) . . ?
C228 C229 C230 118.7(7) . . ?
C231 C230 C229 121.2(7) . . ?
C230 C231 C232 120.1(7) . . ?
C227 C232 C231 118.9(7) . . ?
C234 C233 C238 117.7(7) . . ?
C234 C233 C24A 121.2(7) . . ?
C238 C233 C24A 120.9(6) . . ?
C233 C234 C235 120.8(8) . . ?
C236 C235 C234 120.3(8) . . ?
C235 C236 C237 121.1(8) . . ?
C236 C237 C238 119.0(8) . . ?
C237 C238 C233 121.0(8) . . ?
C244 C239 C240 118.6(6) . . ?
C244 C239 N25 121.0(6) . . ?
C240 C239 N25 120.4(6) . . ?
C241 C240 C239 120.5(7) . . ?
C240 C241 C242 121.5(7) . . ?
C243 C242 C241 118.2(6) . . ?
C242 C243 C244 120.9(7) . . ?
C239 C244 C243 120.1(6) . . ?
C250 C245 C246 118.2(7) . . ?
C250 C245 N26 121.2(6) . . ?
C246 C245 N26 120.3(7) . . ?
C247 C246 C245 121.8(9) . . ?
C248 C247 C246 120.7(10) . . ?
C247 C248 C249 118.7(9) . . ?
C250 C249 C248 120.6(9) . . ?
C245 C250 C249 119.9(8) . . ?
C256 C251 C252 120.6(6) . . ?
C256 C251 C27A 117.5(6) . . ?
C252 C251 C27A 121.6(7) . . ?
C251 C252 C253 118.8(8) . . ?
C254 C253 C252 119.6(8) . . ?
C253 C254 C255 122.7(7) . . ?
C254 C255 C256 119.2(8) . . ?
C251 C256 C255 119.1(7) . . ?
O2S C5S C4S 121.0(12) . . ?
O2S C5S C6S 119.9(12) . . ?
C4S C5S C6S 118.9(13) . . ?
O1S C2S C3S 112.3(15) . . ?
O1S C2S C1S 118.8(15) . . ?
C3S C2S C1S 127.6(16) . . ?
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 N4 2.002(5) . ?
Pd1 N1 2.027(5) . ?
Pd1 N7 2.032(5) . ?
Pd1 O1 2.079(5) . ?
Pd1 Pd2 2.5678(9) . ?
Pd2 N6 2.012(5) . ?
Pd2 N8 2.027(5) . ?
Pd2 N2 2.036(5) . ?
Pd2 O2 2.092(5) . ?
Pd3 N13 1.998(5) . ?
Pd3 N10 2.021(5) . ?
Pd3 N16 2.027(5) . ?
Pd3 O3 2.049(4) . ?
Pd3 Pd4 2.5660(9) . ?
Pd4 N14 2.004(5) . ?
Pd4 N17 2.019(5) . ?
Pd4 N11 2.033(5) . ?
Pd4 O4 2.062(4) . ?
Pd5 N22 2.021(5) . ?
Pd5 N25 2.031(5) . ?
Pd5 N19 2.036(5) . ?
Pd5 O5 2.079(5) . ?
Pd5 Pd6 2.5563(9) . ?
Pd6 N23 2.004(6) . ?
Pd6 N20 2.023(5) . ?
Pd6 N26 2.028(5) . ?
Pd6 O6 2.056(5) . ?
O1 C1 1.344(11) . ?
O2 C1 1.305(11) . ?
O3 C101 1.264(9) . ?
O4 C101 1.270(9) . ?
O5 C201 1.296(9) . ?
O6 C201 1.269(10) . ?
N1 C3A 1.311(8) . ?
N1 C3 1.424(8) . ?
N2 C3A 1.299(8) . ?
N2 C9 1.430(9) . ?
C3A C15 1.522(9) . ?
N4 C5A 1.331(8) . ?
N4 C21 1.409(8) . ?
C5A N6 1.324(8) . ?
C5A C33 1.494(9) . ?
N6 C27 1.414(8) . ?
N7 C9A 1.323(8) . ?
N7 C39 1.415(8) . ?
N8 C9A 1.332(8) . ?
N8 C45 1.421(8) . ?
C9A C51 1.484(9) . ?
N10 C12A 1.319(8) . ?
N10 C103 1.421(8) . ?
N11 C12A 1.312(8) . ?
N11 C109 1.410(8) . ?
C12A C115 1.497(8) . ?
N13 C15A 1.342(8) . ?
N13 C121 1.426(8) . ?
N14 C15A 1.322(8) . ?
N14 C127 1.426(8) . ?
C15A C133 1.478(9) . ?
N16 C18A 1.331(8) . ?
N16 C139 1.405(8) . ?
N17 C18A 1.312(8) . ?
N17 C145 1.425(8) . ?
C18A C151 1.495(9) . ?
N19 C21A 1.335(7) . ?
N19 C203 1.416(8) . ?
N20 C21A 1.310(8) . ?
N20 C209 1.418(8) . ?
C21A C215 1.502(9) . ?
N22 C24A 1.331(8) . ?
N22 C221 1.415(8) . ?
N23 C24A 1.330(8) . ?
N23 C227 1.402(8) . ?
C24A C233 1.474(9) . ?
N25 C27A 1.307(8) . ?
N25 C239 1.424(8) . ?
N26 C27A 1.316(8) . ?
N26 C245 1.408(9) . ?
C27A C251 1.482(9) . ?
C1 C2 1.376(11) . ?
C3 C8 1.356(10) . ?
C3 C4 1.369(10) . ?
C4 C5 1.398(10) . ?
C5 C6 1.349(11) . ?
C6 C7 1.354(12) . ?
C7 C8 1.400(10) . ?
C9 C14 1.355(11) . ?
C9 C10 1.368(11) . ?
C10 C11 1.356(12) . ?
C11 C12 1.347(16) . ?
C12 C13 1.385(16) . ?
C13 C14 1.413(13) . ?
C15 C16 1.374(10) . ?
C15 C20 1.382(10) . ?
C16 C17 1.388(10) . ?
C17 C18 1.370(12) . ?
C18 C19 1.366(12) . ?
C19 C20 1.369(10) . ?
C21 C26 1.383(10) . ?
C21 C22 1.386(10) . ?
C22 C23 1.391(11) . ?
C23 C24 1.338(12) . ?
C24 C25 1.343(13) . ?
C25 C26 1.400(10) . ?
C27 C28 1.359(9) . ?
C27 C32 1.405(9) . ?
C28 C29 1.402(10) . ?
C29 C30 1.374(11) . ?
C30 C31 1.367(11) . ?
C31 C32 1.375(10) . ?
C33 C38 1.376(9) . ?
C33 C34 1.377(10) . ?
C34 C35 1.405(10) . ?
C35 C36 1.343(12) . ?
C36 C37 1.366(12) . ?
C37 C38 1.387(10) . ?
C39 C40 1.366(10) . ?
C39 C44 1.390(10) . ?
C40 C41 1.390(12) . ?
C41 C42 1.346(16) . ?
C42 C43 1.377(16) . ?
C43 C44 1.351(12) . ?
C45 C50 1.354(10) . ?
C45 C46 1.369(11) . ?
C46 C47 1.377(12) . ?
C47 C48 1.356(16) . ?
C48 C49 1.346(15) . ?
C49 C50 1.396(12) . ?
C51 C52 1.362(10) . ?
C51 C56 1.387(10) . ?
C52 C53 1.391(11) . ?
C53 C54 1.359(14) . ?
C54 C55 1.337(14) . ?
C55 C56 1.359(11) . ?
C101 C102 1.461(10) . ?
C103 C108 1.362(9) . ?
C103 C104 1.382(9) . ?
C104 C105 1.372(11) . ?
C105 C106 1.372(13) . ?
C106 C107 1.358(12) . ?
C107 C108 1.374(10) . ?
C109 C110 1.355(9) . ?
C109 C114 1.381(10) . ?
C110 C111 1.387(11) . ?
C111 C112 1.350(12) . ?
C112 C113 1.326(12) . ?
C113 C114 1.387(11) . ?
C115 C120 1.371(10) . ?
C115 C116 1.384(9) . ?
C116 C117 1.373(10) . ?
C117 C118 1.371(11) . ?
C118 C119 1.363(11) . ?
C119 C120 1.363(9) . ?
C121 C122 1.360(9) . ?
C121 C126 1.366(9) . ?
C122 C123 1.395(10) . ?
C123 C124 1.352(11) . ?
C124 C125 1.341(11) . ?
C125 C126 1.395(10) . ?
C127 C132 1.378(9) . ?
C127 C128 1.386(9) . ?
C128 C129 1.392(10) . ?
C129 C130 1.350(11) . ?
C130 C131 1.356(11) . ?
C131 C132 1.367(10) . ?
C133 C138 1.385(9) . ?
C133 C134 1.388(9) . ?
C134 C135 1.361(9) . ?
C135 C136 1.347(10) . ?
C136 C137 1.368(10) . ?
C137 C138 1.367(9) . ?
C139 C140 1.366(10) . ?
C139 C144 1.379(9) . ?
C140 C141 1.387(11) . ?
C141 C142 1.379(14) . ?
C142 C143 1.382(14) . ?
C143 C144 1.363(11) . ?
C145 C150 1.358(9) . ?
C145 C146 1.379(9) . ?
C146 C147 1.371(10) . ?
C147 C148 1.374(11) . ?
C148 C149 1.364(11) . ?
C149 C150 1.374(10) . ?
C151 C152 1.364(10) . ?
C151 C156 1.369(10) . ?
C152 C153 1.383(11) . ?
C153 C154 1.346(14) . ?
C154 C155 1.383(15) . ?
C155 C156 1.366(11) . ?
C201 C202 1.416(11) . ?
C203 C204 1.361(9) . ?
C203 C208 1.403(9) . ?
C204 C205 1.356(11) . ?
C205 C206 1.389(12) . ?
C206 C207 1.364(12) . ?
C207 C208 1.378(10) . ?
C209 C214 1.365(11) . ?
C209 C210 1.369(11) . ?
C210 C211 1.357(11) . ?
C211 C212 1.311(16) . ?
C212 C213 1.357(16) . ?
C213 C214 1.417(13) . ?
C215 C216 1.348(10) . ?
C215 C220 1.384(9) . ?
C216 C217 1.367(10) . ?
C217 C218 1.344(12) . ?
C218 C219 1.353(13) . ?
C219 C220 1.366(10) . ?
C221 C226 1.368(9) . ?
C221 C222 1.387(10) . ?
C222 C223 1.372(10) . ?
C223 C224 1.343(12) . ?
C224 C225 1.370(12) . ?
C225 C226 1.387(10) . ?
C227 C228 1.378(10) . ?
C227 C232 1.393(10) . ?
C228 C229 1.337(9) . ?
C229 C230 1.370(11) . ?
C230 C231 1.352(11) . ?
C231 C232 1.395(10) . ?
C233 C234 1.366(10) . ?
C233 C238 1.392(10) . ?
C234 C235 1.376(11) . ?
C235 C236 1.344(12) . ?
C236 C237 1.355(13) . ?
C237 C238 1.379(11) . ?
C239 C244 1.379(9) . ?
C239 C240 1.386(9) . ?
C240 C241 1.353(9) . ?
C241 C242 1.377(10) . ?
C242 C243 1.374(10) . ?
C243 C244 1.380(9) . ?
C245 C250 1.372(10) . ?
C245 C246 1.384(10) . ?
C246 C247 1.354(13) . ?
C247 C248 1.354(15) . ?
C248 C249 1.392(14) . ?
C249 C250 1.382(12) . ?
C251 C256 1.386(10) . ?
C251 C252 1.386(10) . ?
C252 C253 1.409(11) . ?
C253 C254 1.332(12) . ?
C254 C255 1.372(12) . ?
C255 C256 1.392(10) . ?
O2S C5S 1.233(14) . ?
C5S C4S 1.456(16) . ?
C5S C6S 1.530(18) . ?
O1S C2S 1.361(18) . ?
C1S C2S 1.49(2) . ?
C3S C2S 1.466(19) . ?
