#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:52:01 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179132 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/94/4309465.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_4309465
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         'C76 N12 H64 Pd2, 5(C6 H6)'
_chemical_formula_sum            'C106 H94 N12 Pd2'
_chemical_formula_weight         1748.73
_chemical_name_common            Pd2(tpg)2(m-tpg)2
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.980(3)
_cell_angle_beta                 100.526(3)
_cell_angle_gamma                95.357(3)
_cell_formula_units_Z            2
_cell_length_a                   11.6756(17)
_cell_length_b                   17.172(3)
_cell_length_c                   22.102(3)
_cell_measurement_reflns_used    5941
_cell_measurement_temperature    27(2)
_cell_measurement_theta_max      28.0156
_cell_measurement_theta_min      2.1443
_cell_volume                     4320.8(11)
_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      27(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker Axs Smart'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_sigmaI/netI    0.1484
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21735
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.474
_exptl_absorpt_correction_T_max  0.9453
_exptl_absorpt_correction_T_min  0.8295
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             1812
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.162
_refine_diff_density_min         -2.071
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     999
_refine_ls_number_reflns         14759
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1389
_refine_ls_R_factor_gt           0.0762
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0805P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1586
_refine_ls_wR_factor_ref         0.1875
_reflns_number_gt                8842
_reflns_number_total             14759
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050876csi20050727_104043_3.cif
_cod_data_source_block           cmpd2FiveC6H6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        4320.7(11)
_cod_database_code               4309465
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.41764(5) 0.20026(3) 0.28042(3) 0.01649(17) Uani 1 1 d . A .
Pd2 Pd 0.66614(5) 0.18430(3) 0.30871(3) 0.01665(17) Uani 1 1 d . A .
N6 N 0.6717(5) 0.3029(3) 0.3061(3) 0.0129(13) Uiso 1 1 d . . .
N4 N 0.4884(6) 0.2930(4) 0.2405(3) 0.0194(15) Uani 1 1 d . . .
N8 N 0.5340(5) 0.2548(4) 0.4697(3) 0.0166(14) Uani 1 1 d . . .
H8A H 0.4636 0.2484 0.4788 0.020 Uiso 1 1 calc R . .
N7 N 0.6199(5) 0.1911(3) 0.3943(3) 0.0167(14) Uiso 1 1 d . . .
N9 N 0.4620(5) 0.2619(3) 0.3643(3) 0.0179(14) Uani 1 1 d . . .
N10 N 0.7291(6) 0.1581(3) 0.2304(3) 0.0206(15) Uani 1 1 d . . .
N1 N 0.3265(5) 0.1025(4) 0.3058(3) 0.0191(15) Uani 1 1 d . . .
N3 N 0.3518(5) 0.1139(3) 0.2100(3) 0.0140(14) Uani 1 1 d . . .
N5 N 0.6242(5) 0.4053(3) 0.2434(3) 0.0193(15) Uani 1 1 d . . .
H5A H 0.6948 0.4127 0.2346 0.023 Uiso 1 1 calc R . .
N2 N 0.2213(6) 0.0061(4) 0.2261(3) 0.0222(15) Uani 1 1 d . . .
H2A H 0.1962 -0.0021 0.1859 0.027 Uiso 1 1 calc R B .
C2 C 0.5937(6) 0.3334(4) 0.2637(3) 0.0149(16) Uani 1 1 d . . .
C3 C 0.5411(6) 0.2368(4) 0.4090(3) 0.0185(17) Uani 1 1 d . B .
N11 N 0.6802(5) 0.0675(4) 0.2892(3) 0.0197(15) Uani 1 1 d . . .
C1 C 0.2980(7) 0.0711(5) 0.2458(3) 0.0190(17) Uiso 1 1 d . A .
C40 C 0.4209(7) 0.3133(4) 0.1842(4) 0.0216(18) Uani 1 1 d . . .
C100 C 0.7240(7) 0.1941(4) 0.1743(3) 0.0197(18) Uani 1 1 d . B .
C101 C 0.6551(7) 0.1602(4) 0.1185(3) 0.0188(17) Uani 1 1 d . . .
H10A H 0.6083 0.1115 0.1167 0.023 Uiso 1 1 calc R B .
C50 C 0.5545(7) 0.4687(4) 0.2351(3) 0.0188(18) Uani 1 1 d . . .
N12 N 0.7420(5) 0.0225(4) 0.1969(3) 0.0205(15) Uani 1 1 d . . .
H12A H 0.6976 -0.0225 0.1932 0.025 Uiso 1 1 calc R A .
C31 C 0.3278(6) 0.1312(4) 0.0994(3) 0.0203(18) Uani 1 1 d . . .
H31A H 0.2990 0.1804 0.1062 0.024 Uiso 1 1 calc R B .
C80 C 0.6270(6) 0.2823(4) 0.5191(3) 0.0169(17) Uani 1 1 d . . .
C105 C 0.7873(7) 0.2673(4) 0.1760(4) 0.0216(19) Uani 1 1 d . . .
H10B H 0.8315 0.2915 0.2141 0.026 Uiso 1 1 calc R B .
C30 C 0.3616(7) 0.0862(5) 0.1488(4) 0.0216(18) Uani 1 1 d . B .
C20 C 0.1770(7) -0.0502(5) 0.2622(4) 0.025(2) Uani 1 1 d . B .
C120 C 0.8309(7) 0.0269(4) 0.1602(3) 0.0189(17) Uani 1 1 d . A .
C125 C 0.9206(7) 0.0886(5) 0.1698(3) 0.0229(19) Uani 1 1 d . . .
H12B H 0.9219 0.1309 0.2001 0.027 Uiso 1 1 calc R A .
C90 C 0.4052(6) 0.3296(4) 0.3772(3) 0.0172(17) Uani 1 1 d . B .
C41 C 0.4705(7) 0.3265(4) 0.1322(3) 0.0209(18) Uani 1 1 d . . .
H41A H 0.5507 0.3200 0.1331 0.025 Uiso 1 1 calc R . .
C51 C 0.5920(7) 0.5294(4) 0.2025(3) 0.0191(18) Uani 1 1 d . . .
H51A H 0.6603 0.5263 0.1852 0.023 Uiso 1 1 calc R . .
C60 C 0.7653(7) 0.3499(4) 0.3444(3) 0.0182(17) Uani 1 1 d . . .
C10A C 0.685(3) -0.0037(18) 0.328(2) 0.015(2) Uiso 0.22(4) 1 d PG A 1
C11A C 0.777(3) -0.050(2) 0.337(3) 0.014(3) Uiso 0.22(4) 1 d PG A 1
H11A H 0.8498 -0.0332 0.3263 0.017 Uiso 0.22(4) 1 calc PR A 1
C12A C 0.762(3) -0.122(2) 0.362(2) 0.015(2) Uiso 0.22(4) 1 d PG A 1
H12C H 0.8248 -0.1538 0.3681 0.018 Uiso 0.22(4) 1 calc PR A 1
C13A C 0.655(4) -0.147(2) 0.3775(19) 0.017(2) Uiso 0.22(4) 1 d PG A 1
H13A H 0.6453 -0.1959 0.3945 0.020 Uiso 0.22(4) 1 calc PR A 1
C14A C 0.564(3) -0.100(2) 0.368(3) 0.015(3) Uiso 0.22(4) 1 d PG A 1
H14A H 0.4908 -0.1174 0.3790 0.018 Uiso 0.22(4) 1 calc PR A 1
C15A C 0.579(3) -0.029(2) 0.343(3) 0.017(3) Uiso 0.22(4) 1 d PG A 1
H15A H 0.5159 0.0031 0.3372 0.021 Uiso 0.22(4) 1 calc PR A 1
C14B C 0.5857(18) -0.0924(12) 0.3792(10) 0.015(3) Uiso 0.39(4) 1 d PG A 2
H14B H 0.5224 -0.1077 0.3989 0.018 Uiso 0.39(4) 1 calc PR A 2
C15B C 0.5827(15) -0.0267(12) 0.3457(11) 0.017(3) Uiso 0.39(4) 1 d PG A 2
H15B H 0.5173 0.0028 0.3426 0.021 Uiso 0.39(4) 1 calc PR A 2
C10B C 0.6753(19) -0.0043(11) 0.3169(12) 0.015(2) Uiso 0.39(4) 1 d PG A 2
C11B C 0.7709(15) -0.0476(12) 0.3215(11) 0.014(3) Uiso 0.39(4) 1 d PG A 2
H11B H 0.8342 -0.0323 0.3018 0.017 Uiso 0.39(4) 1 calc PR A 2
C12B C 0.7739(16) -0.1132(13) 0.3549(9) 0.015(2) Uiso 0.39(4) 1 d PG A 2
H12D H 0.8393 -0.1428 0.3581 0.018 Uiso 0.39(4) 1 calc PR A 2
C13B C 0.681(2) -0.1356(12) 0.3838(8) 0.017(2) Uiso 0.39(4) 1 d PG A 2
H13B H 0.6834 -0.1805 0.4067 0.020 Uiso 0.39(4) 1 calc PR A 2
C14C C 0.5654(11) -0.1113(8) 0.3442(9) 0.015(3) Uiso 0.39(2) 1 d PG A 3
H14C H 0.4909 -0.1373 0.3463 0.018 Uiso 0.39(2) 1 calc PR A 3
C15C C 0.5727(11) -0.0412(9) 0.3166(10) 0.017(3) Uiso 0.39(2) 1 d PG A 3
H15C H 0.5032 -0.0194 0.2997 0.021 Uiso 0.39(2) 1 calc PR A 3
C10C C 0.6816(14) -0.0030(7) 0.3135(9) 0.015(2) Uiso 0.39(2) 1 d PG A 3
C11C C 0.7832(10) -0.0350(11) 0.3382(10) 0.014(3) Uiso 0.39(2) 1 d PG A 3
H11C H 0.8576 -0.0089 0.3362 0.017 Uiso 0.39(2) 1 calc PR A 3
C12C C 0.7759(12) -0.1051(12) 0.3659(9) 0.015(2) Uiso 0.39(2) 1 d PG A 3
H12E H 0.8453 -0.1269 0.3828 0.018 Uiso 0.39(2) 1 calc PR A 3
C13C C 0.6670(15) -0.1432(8) 0.3689(8) 0.017(2) Uiso 0.39(2) 1 d PG A 3
H13C H 0.6620 -0.1911 0.3879 0.020 Uiso 0.39(2) 1 calc PR A 3
C4 C 0.7179(6) 0.0805(4) 0.2372(3) 0.0185(17) Uani 1 1 d . A .
C61 C 0.7564(7) 0.4248(4) 0.3702(3) 0.0198(18) Uani 1 1 d . . .
H61A H 0.6848 0.4474 0.3604 0.024 Uiso 1 1 calc R . .
C91 C 0.4628(7) 0.3974(4) 0.4122(4) 0.0236(19) Uani 1 1 d . . .
H91A H 0.5430 0.3990 0.4311 0.028 Uiso 1 1 calc R B .
C70A C 0.6804(13) 0.1400(7) 0.4335(6) 0.020(3) Uiso 0.382(11) 1 d PG B 1
C71A C 0.6123(9) 0.0773(8) 0.4503(7) 0.016(3) Uiso 0.382(11) 1 d PG B 1
H71A H 0.5295 0.0722 0.4374 0.019 Uiso 0.382(11) 1 calc PR B 1
C72A C 0.6653(11) 0.0222(7) 0.4859(7) 0.018(2) Uiso 0.382(11) 1 d PG B 1
H72A H 0.6187 -0.0206 0.4974 0.022 Uiso 0.382(11) 1 calc PR B 1
C73A C 0.7864(11) 0.0298(8) 0.5047(6) 0.022(2) Uiso 0.382(11) 1 d PG B 1
H73A H 0.8226 -0.0079 0.5290 0.027 Uiso 0.382(11) 1 calc PR B 1
C74A C 0.8545(9) 0.0924(9) 0.4878(7) 0.020(2) Uiso 0.382(11) 1 d PG B 1
H74A H 0.9373 0.0976 0.5007 0.024 Uiso 0.382(11) 1 calc PR B 1
C75A C 0.8015(12) 0.1475(8) 0.4522(7) 0.016(2) Uiso 0.382(11) 1 d PG B 1
H75A H 0.8481 0.1903 0.4407 0.019 Uiso 0.382(11) 1 calc PR B 1
C71B C 0.6692(8) 0.1396(5) 0.4394(4) 0.016(3) Uiso 0.618(11) 1 d PG B 2
C72B C 0.6077(6) 0.0993(5) 0.4779(4) 0.018(2) Uiso 0.618(11) 1 d PG B 2
H72B H 0.5276 0.1061 0.4771 0.022 Uiso 0.618(11) 1 calc PR B 2
C70B C 0.6633(7) 0.0492(5) 0.5176(4) 0.020(3) Uiso 0.618(11) 1 d PG B 2
H70A H 0.6213 0.0217 0.5439 0.024 Uiso 0.618(11) 1 calc PR B 2
C73B C 0.7805(7) 0.0394(5) 0.5187(4) 0.022(2) Uiso 0.618(11) 1 d PG B 2
H73B H 0.8185 0.0051 0.5458 0.027 Uiso 0.618(11) 1 calc PR B 2
C74B C 0.8420(6) 0.0796(6) 0.4802(4) 0.020(2) Uiso 0.618(11) 1 d PG B 2
H74B H 0.9221 0.0729 0.4809 0.024 Uiso 0.618(11) 1 calc PR B 2
C75B C 0.7864(8) 0.1297(5) 0.4405(4) 0.016(2) Uiso 0.618(11) 1 d PG B 2
H75B H 0.8285 0.1573 0.4141 0.019 Uiso 0.618(11) 1 calc PR B 2
C62 C 0.8516(6) 0.4671(4) 0.4104(3) 0.0186(18) Uani 1 1 d . . .
H62A H 0.8446 0.5186 0.4271 0.022 Uiso 1 1 calc R . .
C42 C 0.4029(7) 0.3488(5) 0.0797(4) 0.027(2) Uani 1 1 d . . .
H42A H 0.4383 0.3602 0.0454 0.033 Uiso 1 1 calc R . .
C121 C 0.8295(7) -0.0339(5) 0.1154(4) 0.0258(19) Uani 1 1 d . . .
H12F H 0.7673 -0.0752 0.1081 0.031 Uiso 1 1 calc R A .
C43 C 0.2840(8) 0.3551(5) 0.0760(4) 0.029(2) Uani 1 1 d . . .
H43A H 0.2382 0.3717 0.0400 0.035 Uiso 1 1 calc R . .
C102 C 0.6567(7) 0.1995(5) 0.0655(4) 0.025(2) Uani 1 1 d . B .
H10C H 0.6118 0.1764 0.0271 0.031 Uiso 1 1 calc R . .
C21 C 0.0621(7) -0.0824(5) 0.2455(4) 0.0251(19) Uani 1 1 d . . .
H21A H 0.0131 -0.0657 0.2107 0.030 Uiso 1 1 calc R B .
C55 C 0.4535(6) 0.4733(4) 0.2604(3) 0.0205(18) Uani 1 1 d . . .
H55A H 0.4278 0.4325 0.2833 0.025 Uiso 1 1 calc R . .
C11 C 0.2795(7) 0.1332(4) 0.4054(3) 0.0176(17) Uani 1 1 d . . .
H11D H 0.3593 0.1299 0.4229 0.021 Uiso 1 1 calc R B .
C10 C 0.2399(6) 0.1160(4) 0.3421(4) 0.0190(18) Uani 1 1 d . B .
C123 C 1.0080(7) 0.0881(5) 0.1346(4) 0.026(2) Uani 1 1 d . A .
H12G H 1.0687 0.1304 0.1411 0.031 Uiso 1 1 calc R . .
C95 C 0.2863(6) 0.3294(4) 0.3496(3) 0.0185(17) Uani 1 1 d . . .
H95A H 0.2451 0.2833 0.3265 0.022 Uiso 1 1 calc R B .
C122 C 0.9190(7) -0.0351(5) 0.0807(4) 0.029(2) Uani 1 1 d . A .
H12H H 0.9185 -0.0779 0.0510 0.035 Uiso 1 1 calc R . .
C85 C 0.7364(6) 0.3123(4) 0.5091(4) 0.0193(18) Uani 1 1 d . . .
H85A H 0.7510 0.3125 0.4682 0.023 Uiso 1 1 calc R . .
C34 C 0.4154(7) -0.0119(5) 0.0794(4) 0.026(2) Uani 1 1 d . B .
H34A H 0.4460 -0.0605 0.0728 0.031 Uiso 1 1 calc R . .
C65 C 0.8723(6) 0.3174(4) 0.3607(3) 0.0162(17) Uani 1 1 d . . .
H65A H 0.8798 0.2661 0.3438 0.019 Uiso 1 1 calc R . .
C45 C 0.3004(7) 0.3171(5) 0.1803(4) 0.028(2) Uani 1 1 d . . .
H45A H 0.2649 0.3064 0.2146 0.033 Uiso 1 1 calc R . .
C81 C 0.6076(7) 0.2836(4) 0.5798(3) 0.0207(18) Uani 1 1 d . . .
H81A H 0.5332 0.2641 0.5873 0.025 Uiso 1 1 calc R . .
C124 C 1.0081(7) 0.0265(5) 0.0901(4) 0.026(2) Uani 1 1 d . . .
H12I H 1.0684 0.0267 0.0664 0.031 Uiso 1 1 calc R A .
C32 C 0.3369(7) 0.1028(5) 0.0406(4) 0.0243(19) Uani 1 1 d . B .
H32A H 0.3139 0.1330 0.0070 0.029 Uiso 1 1 calc R . .
C82 C 0.6956(7) 0.3130(4) 0.6289(3) 0.0206(18) Uani 1 1 d . . .
H82A H 0.6812 0.3130 0.6698 0.025 Uiso 1 1 calc R . .
C64 C 0.9656(6) 0.3587(5) 0.4004(3) 0.0199(18) Uani 1 1 d . . .
H64A H 1.0367 0.3357 0.4106 0.024 Uiso 1 1 calc R . .
C35 C 0.4070(6) 0.0158(5) 0.1387(3) 0.0208(18) Uani 1 1 d . . .
H35A H 0.4326 -0.0136 0.1726 0.025 Uiso 1 1 calc R B .
C63 C 0.9576(7) 0.4342(4) 0.4263(4) 0.0234(19) Uani 1 1 d . . .
H63A H 1.0223 0.4626 0.4539 0.028 Uiso 1 1 calc R . .
C14 C 0.0469(7) 0.1393(4) 0.3548(4) 0.0231(19) Uani 1 1 d . B .
H14D H -0.0338 0.1395 0.3374 0.028 Uiso 1 1 calc R . .
C54 C 0.3919(7) 0.5376(5) 0.2519(4) 0.0232(19) Uani 1 1 d . . .
H54A H 0.3223 0.5402 0.2682 0.028 Uiso 1 1 calc R . .
C23 C 0.0881(8) -0.1627(6) 0.3295(5) 0.044(3) Uani 1 1 d . . .
H23A H 0.0579 -0.2015 0.3527 0.052 Uiso 1 1 calc R B .
C33 C 0.3792(7) 0.0308(5) 0.0294(4) 0.027(2) Uani 1 1 d . . .
H33A H 0.3831 0.0114 -0.0114 0.032 Uiso 1 1 calc R B .
C93 C 0.2858(8) 0.4612(5) 0.3908(4) 0.033(2) Uani 1 1 d . . .
H93A H 0.2457 0.5062 0.3957 0.040 Uiso 1 1 calc R B .
C92 C 0.4027(7) 0.4626(5) 0.4195(4) 0.029(2) Uani 1 1 d . B .
H92A H 0.4415 0.5084 0.4441 0.035 Uiso 1 1 calc R . .
C15 C 0.1233(7) 0.1182(4) 0.3169(3) 0.0190(17) Uani 1 1 d . . .
H15D H 0.0955 0.1052 0.2739 0.023 Uiso 1 1 calc R B .
C53 C 0.4300(7) 0.5993(5) 0.2196(4) 0.026(2) Uani 1 1 d . . .
H53A H 0.3875 0.6437 0.2145 0.031 Uiso 1 1 calc R . .
C84 C 0.8243(7) 0.3419(4) 0.5589(4) 0.0232(19) Uani 1 1 d . . .
H84A H 0.8987 0.3620 0.5516 0.028 Uiso 1 1 calc R . .
C22 C 0.0172(8) -0.1391(5) 0.2793(4) 0.036(2) Uani 1 1 d . B .
H22A H -0.0621 -0.1614 0.2675 0.044 Uiso 1 1 calc R . .
C44 C 0.2336(7) 0.3363(5) 0.1264(4) 0.026(2) Uani 1 1 d . . .
H44A H 0.1514 0.3368 0.1235 0.032 Uiso 1 1 calc R . .
C94 C 0.2286(8) 0.3959(5) 0.3560(4) 0.029(2) Uani 1 1 d . B .
H94A H 0.1493 0.3957 0.3359 0.035 Uiso 1 1 calc R . .
C103 C 0.7213(7) 0.2704(5) 0.0675(4) 0.026(2) Uani 1 1 d . . .
H10D H 0.7217 0.2961 0.0309 0.032 Uiso 1 1 calc R B .
C25 C 0.2464(8) -0.0737(5) 0.3132(4) 0.037(2) Uani 1 1 d . . .
H25A H 0.3253 -0.0509 0.3258 0.044 Uiso 1 1 calc R B .
C83 C 0.8051(7) 0.3427(4) 0.6190(4) 0.0222(19) Uani 1 1 d . . .
H83A H 0.8655 0.3630 0.6528 0.027 Uiso 1 1 calc R . .
C52 C 0.5306(7) 0.5947(5) 0.1951(4) 0.0244(19) Uani 1 1 d . . .
H52A H 0.5576 0.6362 0.1732 0.029 Uiso 1 1 calc R . .
C13 C 0.0849(7) 0.1602(4) 0.4169(4) 0.0195(18) Uani 1 1 d . . .
H13D H 0.0322 0.1776 0.4416 0.023 Uiso 1 1 calc R B .
C12 C 0.2025(6) 0.1554(4) 0.4434(3) 0.0175(17) Uani 1 1 d . B .
H12J H 0.2294 0.1671 0.4866 0.021 Uiso 1 1 calc R . .
C104 C 0.7861(7) 0.3045(5) 0.1233(4) 0.027(2) Uani 1 1 d . B .
H10E H 0.8303 0.3542 0.1250 0.032 Uiso 1 1 calc R . .
C13S C 0.9605(7) 0.4696(5) 0.2543(4) 0.0242(19) Uani 1 1 d . . .
H13E H 0.9277 0.4307 0.2766 0.029 Uiso 1 1 calc R . .
C14S C 0.9291(7) 0.5458(5) 0.2590(4) 0.026(2) Uani 1 1 d . . .
H14E H 0.8748 0.5590 0.2843 0.032 Uiso 1 1 calc R . .
C1S C 1.1421(7) 0.3100(4) 0.5533(4) 0.028(2) Uani 1 1 d . . .
H1SA H 1.0691 0.2888 0.5285 0.033 Uiso 1 1 calc R . .
C24 C 0.2011(8) -0.1309(6) 0.3462(5) 0.042(3) Uani 1 1 d . B .
H24A H 0.2498 -0.1479 0.3810 0.051 Uiso 1 1 calc R . .
C2S C 1.2329(7) 0.3382(4) 0.5260(4) 0.0233(19) Uani 1 1 d . . .
H2SA H 1.2231 0.3359 0.4822 0.028 Uiso 1 1 calc R . .
C17S C 1.0391(7) 0.4504(5) 0.2173(4) 0.027(2) Uani 1 1 d . . .
H17A H 1.0596 0.3982 0.2142 0.032 Uiso 1 1 calc R . .
C4S C 1.3538(8) 0.3723(5) 0.6256(4) 0.032(2) Uani 1 1 d . . .
H4SA H 1.4266 0.3940 0.6503 0.038 Uiso 1 1 calc R . .
C3S C 1.3374(7) 0.3696(5) 0.5623(4) 0.028(2) Uani 1 1 d . . .
H3SA H 1.3994 0.3898 0.5434 0.034 Uiso 1 1 calc R . .
C5S C 1.2616(8) 0.3425(5) 0.6533(4) 0.029(2) Uani 1 1 d . . .
H5SA H 1.2717 0.3432 0.6969 0.035 Uiso 1 1 calc R . .
C16S C 1.0880(7) 0.5062(5) 0.1851(4) 0.034(2) Uani 1 1 d . . .
H16A H 1.1413 0.4925 0.1594 0.041 Uiso 1 1 calc R . .
C6S C 1.1580(7) 0.3128(5) 0.6169(4) 0.030(2) Uani 1 1 d . . .
H6SA H 1.0952 0.2935 0.6356 0.036 Uiso 1 1 calc R . .
C18S C 0.9779(8) 0.6018(5) 0.2265(4) 0.035(2) Uani 1 1 d . . .
H18A H 0.9564 0.6538 0.2288 0.042 Uiso 1 1 calc R . .
C15S C 1.0594(8) 0.5818(5) 0.1901(4) 0.036(2) Uani 1 1 d . . .
H15E H 1.0949 0.6207 0.1688 0.044 Uiso 1 1 calc R . .
C8S C 0.8405(10) 0.4298(7) -0.0251(5) 0.064(3) Uani 1 1 d . . .
H8SA H 0.8951 0.4074 -0.0462 0.077 Uiso 1 1 calc R . .
C7S C 0.7243(10) 0.4254(6) -0.0528(5) 0.055(3) Uani 1 1 d . . .
H7SA H 0.6991 0.4003 -0.0933 0.066 Uiso 1 1 calc R . .
C9S C 0.8774(9) 0.4669(7) 0.0337(5) 0.057(3) Uani 1 1 d . . .
H9SA H 0.9577 0.4711 0.0528 0.068 Uiso 1 1 calc R . .
C10S C 0.7976(9) 0.4975(6) 0.0641(5) 0.044(3) Uani 1 1 d . . .
H10F H 0.8224 0.5223 0.1048 0.053 Uiso 1 1 calc R . .
C23S C 1.1641(12) -0.1654(8) 0.1084(7) 0.074(4) Uani 1 1 d . . .
H23B H 1.2270 -0.1365 0.1370 0.089 Uiso 1 1 calc R . .
C22S C 1.1513(10) -0.1564(6) 0.0501(7) 0.052(3) Uani 1 1 d . . .
H22B H 1.2070 -0.1197 0.0379 0.063 Uiso 1 1 calc R . .
C24S C 1.0887(10) -0.2153(7) 0.1276(5) 0.052(3) Uani 1 1 d . . .
H24B H 1.1002 -0.2226 0.1705 0.062 Uiso 1 1 calc R . .
C12S C 0.6460(10) 0.4561(7) -0.0230(6) 0.067(3) Uani 1 1 d . . .
H12K H 0.5661 0.4525 -0.0429 0.080 Uiso 1 1 calc R . .
C21S C 1.0700(10) -0.1923(7) 0.0063(5) 0.049(3) Uani 1 1 d . . .
H21B H 1.0696 -0.1838 -0.0357 0.058 Uiso 1 1 calc R . .
C11S C 0.6802(11) 0.4927(7) 0.0359(5) 0.061(3) Uani 1 1 d . . .
H11E H 0.6246 0.5142 0.0568 0.074 Uiso 1 1 calc R . .
C19S C 0.9968(10) -0.2562(7) 0.0900(6) 0.068(3) Uani 1 1 d . . .
H19A H 0.9433 -0.2910 0.1055 0.081 Uiso 1 1 calc R . .
C20S C 0.9813(12) -0.2450(8) 0.0232(7) 0.090(5) Uani 1 1 d . . .
H20A H 0.9172 -0.2709 -0.0063 0.108 Uiso 1 1 calc R . .
C30S C 0.4870(19) -0.2169(11) 0.1185(9) 0.036(5) Uiso 0.612(19) 1 d P C 1
H30A H 0.4057 -0.2139 0.1045 0.043 Uiso 0.612(19) 1 calc PR C 1
C29S C 0.5360(15) -0.1925(9) 0.1767(8) 0.034(4) Uiso 0.612(19) 1 d P C 1
H29A H 0.4893 -0.1726 0.2040 0.041 Uiso 0.612(19) 1 calc PR C 1
C27S C 0.648(2) -0.1955(13) 0.1966(11) 0.041(7) Uiso 0.612(19) 1 d P C 1
H27A H 0.6807 -0.1769 0.2382 0.049 Uiso 0.612(19) 1 calc PR C 1
C28S C 0.7224(14) -0.2259(8) 0.1581(7) 0.034(5) Uiso 0.612(19) 1 d P C 1
H28A H 0.8037 -0.2275 0.1731 0.041 Uiso 0.612(19) 1 calc PR C 1
C25S C 0.6695(13) -0.2534(9) 0.0962(7) 0.031(4) Uiso 0.612(19) 1 d P C 1
H25B H 0.7146 -0.2757 0.0692 0.037 Uiso 0.612(19) 1 calc PR C 1
C26S C 0.5554(16) -0.2476(11) 0.0766(9) 0.021(5) Uiso 0.612(19) 1 d P C 1
H26A H 0.5198 -0.2639 0.0350 0.025 Uiso 0.612(19) 1 calc PR C 1
C29' C 0.5653(18) -0.1822(12) 0.2092(11) 0.017(5) Uiso 0.388(19) 1 d P C 2
H29B H 0.5688 -0.1592 0.2500 0.021 Uiso 0.388(19) 1 calc PR C 2
C30' C 0.456(2) -0.1984(13) 0.1701(10) 0.033(7) Uiso 0.388(19) 1 d P C 2
H30B H 0.3874 -0.1878 0.1851 0.039 Uiso 0.388(19) 1 calc PR C 2
C25' C 0.446(3) -0.2297(15) 0.1092(12) 0.024(7) Uiso 0.388(19) 1 d P C 2
H25C H 0.3710 -0.2432 0.0839 0.028 Uiso 0.388(19) 1 calc PR C 2
C28' C 0.539(3) -0.2406(19) 0.0871(15) 0.030(9) Uiso 0.388(19) 1 d P C 2
H28B H 0.5286 -0.2594 0.0448 0.036 Uiso 0.388(19) 1 calc PR C 2
C26' C 0.658(2) -0.2263(15) 0.1217(12) 0.036(7) Uiso 0.388(19) 1 d P C 2
H26B H 0.7232 -0.2335 0.1026 0.043 Uiso 0.388(19) 1 calc PR C 2
C27' C 0.673(3) -0.1992(17) 0.1903(14) 0.024(9) Uiso 0.388(19) 1 d P C 2
H27B H 0.7468 -0.1940 0.2179 0.029 Uiso 0.388(19) 1 calc PR C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N9 Pd1 N4 90.2(2) . . ?
N9 Pd1 N3 163.2(2) . . ?
N4 Pd1 N3 106.5(2) . . ?
N9 Pd1 N1 98.5(2) . . ?
N4 Pd1 N1 169.9(2) . . ?
N3 Pd1 N1 64.7(2) . . ?
N9 Pd1 C1 131.5(2) . . ?
N4 Pd1 C1 137.7(2) . . ?
N3 Pd1 C1 31.8(2) . . ?
N1 Pd1 C1 33.1(2) . . ?
N9 Pd1 Pd2 79.74(16) . . ?
N4 Pd1 Pd2 77.52(17) . . ?
N3 Pd1 Pd2 104.25(15) . . ?
N1 Pd1 Pd2 108.89(16) . . ?
C1 Pd1 Pd2 111.99(16) . . ?
N6 Pd2 N10 98.8(2) . . ?
N6 Pd2 N11 163.7(2) . . ?
N10 Pd2 N11 65.0(2) . . ?
N6 Pd2 N7 91.3(2) . . ?
N10 Pd2 N7 168.1(2) . . ?
N11 Pd2 N7 104.8(2) . . ?
N6 Pd2 C4 131.5(2) . . ?
N10 Pd2 C4 32.8(2) . . ?
N11 Pd2 C4 32.2(2) . . ?
N7 Pd2 C4 136.8(2) . . ?
N6 Pd2 Pd1 80.04(16) . . ?
N10 Pd2 Pd1 111.16(18) . . ?
N11 Pd2 Pd1 105.55(18) . . ?
N7 Pd2 Pd1 76.71(16) . . ?
C4 Pd2 Pd1 110.86(17) . . ?
C2 N6 C60 122.0(6) . . ?
C2 N6 Pd2 119.8(5) . . ?
C60 N6 Pd2 117.9(4) . . ?
C2 N4 C40 119.6(7) . . ?
C2 N4 Pd1 123.8(5) . . ?
C40 N4 Pd1 116.6(5) . . ?
C3 N8 C80 127.3(6) . . ?
C3 N7 C70A 125.8(8) . . ?
C3 N7 C71B 118.3(6) . . ?
C3 N7 Pd2 123.1(5) . . ?
C70A N7 Pd2 111.1(7) . . ?
C71B N7 Pd2 118.4(5) . . ?
C3 N9 C90 119.8(6) . . ?
C3 N9 Pd1 119.9(4) . . ?
C90 N9 Pd1 120.1(5) . . ?
C4 N10 C100 127.1(6) . . ?
C4 N10 Pd2 92.3(5) . . ?
C100 N10 Pd2 132.8(4) . . ?
C1 N1 C10 122.3(6) . . ?
C1 N1 Pd1 91.1(5) . . ?
C10 N1 Pd1 117.1(4) . . ?
C1 N3 C30 123.0(6) . . ?
C1 N3 Pd1 92.8(4) . . ?
C30 N3 Pd1 143.1(5) . . ?
C2 N5 C50 127.3(6) . . ?
C1 N2 C20 127.9(7) . . ?
N4 C2 N6 120.2(7) . . ?
N4 C2 N5 120.5(7) . . ?
N6 C2 N5 119.3(6) . . ?
N7 C3 N9 120.2(7) . . ?
N7 C3 N8 120.8(6) . . ?
N9 C3 N8 118.9(6) . . ?
C4 N11 C10C 122.7(9) . . ?
C4 N11 C10B 126.5(11) . . ?
C4 N11 C10A 131.1(16) . . ?
C4 N11 Pd2 92.5(4) . . ?
C10C N11 Pd2 143.7(9) . . ?
C10B N11 Pd2 140.4(10) . . ?
C10A N11 Pd2 133.9(16) . . ?
N3 C1 N2 125.1(7) . . ?
N3 C1 N1 110.9(7) . . ?
N2 C1 N1 124.0(7) . . ?
N3 C1 Pd1 55.4(4) . . ?
N2 C1 Pd1 172.9(5) . . ?
N1 C1 Pd1 55.8(4) . . ?
C45 C40 C41 119.0(8) . . ?
C45 C40 N4 118.8(7) . . ?
C41 C40 N4 122.1(7) . . ?
C105 C100 C101 119.4(7) . . ?
C105 C100 N10 118.0(7) . . ?
C101 C100 N10 122.6(7) . . ?
C102 C101 C100 118.5(8) . . ?
C51 C50 C55 119.6(6) . . ?
C51 C50 N5 117.8(6) . . ?
C55 C50 N5 122.5(7) . . ?
C4 N12 C120 127.5(7) . . ?
C32 C31 C30 118.9(7) . . ?
C85 C80 C81 118.6(7) . . ?
C85 C80 N8 121.8(7) . . ?
C81 C80 N8 119.4(7) . . ?
C104 C105 C100 120.5(8) . . ?
C35 C30 C31 120.1(7) . . ?
C35 C30 N3 120.0(7) . . ?
C31 C30 N3 119.9(6) . . ?
C25 C20 C21 119.3(8) . . ?
C25 C20 N2 121.3(8) . . ?
C21 C20 N2 119.4(8) . . ?
C121 C120 C125 119.6(7) . . ?
C121 C120 N12 118.4(7) . . ?
C125 C120 N12 122.0(6) . . ?
C123 C125 C120 119.6(7) . . ?
C91 C90 C95 118.5(6) . . ?
C91 C90 N9 123.5(7) . . ?
C95 C90 N9 117.8(7) . . ?
C42 C41 C40 120.1(7) . . ?
C52 C51 C50 120.6(7) . . ?
C61 C60 N6 123.6(7) . . ?
C61 C60 C65 118.2(7) . . ?
N6 C60 C65 118.1(6) . . ?
C11A C10A C15A 120.0 . . ?
C11A C10A N11 125(2) . . ?
C15A C10A N11 113(3) . . ?
C10A C11A C12A 120.0 . . ?
C13A C12A C11A 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C13A C14A C15A 120.0 . . ?
C14A C15A C10A 120.0 . . ?
C15B C14B C13B 120.0 . . ?
C10B C15B C14B 120.0 . . ?
C15B C10B C11B 120.0 . . ?
C15B C10B N11 120.5(13) . . ?
C11B C10B N11 119.1(13) . . ?
C12B C11B C10B 120.0 . . ?
C11B C12B C13B 120.0 . . ?
C12B C13B C14B 120.0 . . ?
C15C C14C C13C 120.0 . . ?
C14C C15C C10C 120.0 . . ?
N11 C10C C11C 124.1(11) . . ?
N11 C10C C15C 115.7(11) . . ?
C11C C10C C15C 120.0 . . ?
C10C C11C C12C 120.0 . . ?
C11C C12C C13C 120.0 . . ?
C12C C13C C14C 120.0 . . ?
N11 C4 N10 110.1(6) . . ?
N11 C4 N12 124.3(7) . . ?
N10 C4 N12 125.5(7) . . ?
N11 C4 Pd2 55.3(4) . . ?
N10 C4 Pd2 54.9(4) . . ?
N12 C4 Pd2 177.8(6) . . ?
C60 C61 C62 120.7(7) . . ?
C92 C91 C90 119.9(7) . . ?
C71A C70A C75A 120.0 . . ?
C71A C70A N7 116.3(10) . . ?
C75A C70A N7 123.6(10) . . ?
C70A C71A C72A 120.0 . . ?
C71A C72A C73A 120.0 . . ?
C74A C73A C72A 120.0 . . ?
C73A C74A C75A 120.0 . . ?
C74A C75A C70A 120.0 . . ?
C72B C71B C75B 120.0 . . ?
C72B C71B N7 125.2(6) . . ?
C75B C71B N7 114.7(6) . . ?
C70B C72B C71B 120.0 . . ?
C72B C70B C73B 120.0 . . ?
C74B C73B C70B 120.0 . . ?
C73B C74B C75B 120.0 . . ?
C74B C75B C71B 120.0 . . ?
C61 C62 C63 120.5(6) . . ?
C41 C42 C43 121.2(8) . . ?
C120 C121 C122 120.8(8) . . ?
C42 C43 C44 118.3(8) . . ?
C103 C102 C101 121.5(8) . . ?
C20 C21 C22 120.5(8) . . ?
C54 C55 C50 119.4(7) . . ?
C10 C11 C12 120.4(7) . . ?
C15 C10 C11 120.0(7) . . ?
C15 C10 N1 123.1(7) . . ?
C11 C10 N1 116.7(6) . . ?
C125 C123 C124 121.1(8) . . ?
C94 C95 C90 120.7(8) . . ?
C124 C122 C121 119.7(7) . . ?
C84 C85 C80 120.1(7) . . ?
C35 C34 C33 120.5(7) . . ?
C64 C65 C60 121.1(6) . . ?
C44 C45 C40 119.9(8) . . ?
C82 C81 C80 120.8(7) . . ?
C122 C124 C123 119.2(7) . . ?
C31 C32 C33 121.7(8) . . ?
C81 C82 C83 120.6(7) . . ?
C65 C64 C63 121.0(7) . . ?
C30 C35 C34 120.2(7) . . ?
C64 C63 C62 118.4(7) . . ?
C13 C14 C15 121.6(7) . . ?
C55 C54 C53 121.2(7) . . ?
C24 C23 C22 120.3(9) . . ?
C34 C33 C32 118.5(7) . . ?
C94 C93 C92 120.5(7) . . ?
C91 C92 C93 120.3(8) . . ?
C10 C15 C14 119.5(7) . . ?
C52 C53 C54 119.1(7) . . ?
C83 C84 C85 121.1(8) . . ?
C23 C22 C21 119.4(9) . . ?
C45 C44 C43 121.4(8) . . ?
C93 C94 C95 120.0(8) . . ?
C102 C103 C104 119.5(8) . . ?
C20 C25 C24 119.7(9) . . ?
C84 C83 C82 118.7(7) . . ?
C51 C52 C53 120.1(8) . . ?
C14 C13 C12 119.3(7) . . ?
C11 C12 C13 119.1(7) . . ?
C105 C104 C103 120.6(8) . . ?
C17S C13S C14S 120.4(8) . . ?
C18S C14S C13S 119.1(8) . . ?
C2S C1S C6S 119.5(8) . . ?
C23 C24 C25 120.7(9) . . ?
C3S C2S C1S 119.7(8) . . ?
C16S C17S C13S 120.5(7) . . ?
C3S C4S C5S 119.2(8) . . ?
C4S C3S C2S 121.0(8) . . ?
C6S C5S C4S 119.3(8) . . ?
C15S C16S C17S 119.7(8) . . ?
C5S C6S C1S 121.3(8) . . ?
C14S C18S C15S 119.9(8) . . ?
C16S C15S C18S 120.3(8) . . ?
C7S C8S C9S 119.6(11) . . ?
C12S C7S C8S 120.7(11) . . ?
C10S C9S C8S 119.6(11) . . ?
C9S C10S C11S 120.4(10) . . ?
C22S C23S C24S 119.0(14) . . ?
C23S C22S C21S 126.7(12) . . ?
C23S C24S C19S 123.4(13) . . ?
C7S C12S C11S 120.8(11) . . ?
C22S C21S C20S 118.2(11) . . ?
C12S C11S C10S 118.8(11) . . ?
C24S C19S C20S 117.5(11) . . ?
C21S C20S C19S 115.1(10) . . ?
C29S C30S C26S 120.7(18) . . ?
C27S C29S C30S 120.6(19) . . ?
C29S C27S C28S 122(2) . . ?
C25S C28S C27S 117.0(16) . . ?
C26S C25S C28S 119.2(15) . . ?
C25S C26S C30S 120.1(16) . . ?
C30' C29' C27' 123(2) . . ?
C25' C30' C29' 121(2) . . ?
C28' C25' C30' 120(3) . . ?
C25' C28' C26' 125(3) . . ?
C28' C26' C27' 117(3) . . ?
C29' C27' C26' 114(2) . . ?
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 N9 2.024(6) . ?
Pd1 N4 2.051(7) . ?
Pd1 N3 2.059(6) . ?
Pd1 N1 2.069(7) . ?
Pd1 C1 2.500(8) . ?
Pd1 Pd2 2.8971(9) . ?
Pd2 N6 2.037(6) . ?
Pd2 N10 2.039(6) . ?
Pd2 N11 2.049(6) . ?
Pd2 N7 2.058(6) . ?
Pd2 C4 2.490(7) . ?
N6 C2 1.352(9) . ?
N6 C60 1.401(9) . ?
N4 C2 1.349(9) . ?
N4 C40 1.429(10) . ?
N8 C3 1.375(9) . ?
N8 C80 1.412(9) . ?
N7 C3 1.333(9) . ?
N7 C70A 1.421(12) . ?
N7 C71B 1.454(9) . ?
N9 C3 1.348(9) . ?
N9 C90 1.428(8) . ?
N10 C4 1.350(9) . ?
N10 C100 1.416(9) . ?
N1 C1 1.365(9) . ?
N1 C10 1.427(9) . ?
N3 C1 1.319(9) . ?
N3 C30 1.431(9) . ?
N5 C2 1.380(9) . ?
N5 C50 1.422(8) . ?
N2 C1 1.358(9) . ?
N2 C20 1.415(10) . ?
N11 C4 1.329(9) . ?
N11 C10C 1.360(15) . ?
N11 C10B 1.416(17) . ?
N11 C10A 1.54(3) . ?
C40 C45 1.402(11) . ?
C40 C41 1.402(10) . ?
C100 C105 1.391(11) . ?
C100 C101 1.401(11) . ?
C101 C102 1.393(10) . ?
C50 C51 1.390(11) . ?
C50 C55 1.401(10) . ?
N12 C4 1.373(8) . ?
N12 C120 1.429(9) . ?
C31 C32 1.382(10) . ?
C31 C30 1.400(10) . ?
C80 C85 1.394(10) . ?
C80 C81 1.398(10) . ?
C105 C104 1.366(11) . ?
C30 C35 1.385(10) . ?
C20 C25 1.372(11) . ?
C20 C21 1.376(11) . ?
C120 C121 1.383(10) . ?
C120 C125 1.395(11) . ?
C125 C123 1.391(10) . ?
C90 C91 1.394(10) . ?
C90 C95 1.410(10) . ?
C41 C42 1.378(11) . ?
C51 C52 1.388(10) . ?
C60 C61 1.391(9) . ?
C60 C65 1.412(10) . ?
C10A C11A 1.3900 . ?
C10A C15A 1.3900 . ?
C11A C12A 1.3900 . ?
C12A C13A 1.3900 . ?
C13A C14A 1.3900 . ?
C14A C15A 1.3900 . ?
C14B C15B 1.3900 . ?
C14B C13B 1.3900 . ?
C15B C10B 1.3900 . ?
C10B C11B 1.3900 . ?
C11B C12B 1.3900 . ?
C12B C13B 1.3900 . ?
C14C C15C 1.3900 . ?
C14C C13C 1.3900 . ?
C15C C10C 1.3900 . ?
C10C C11C 1.3900 . ?
C11C C12C 1.3900 . ?
C12C C13C 1.3900 . ?
C61 C62 1.397(10) . ?
C91 C92 1.392(10) . ?
C70A C71A 1.3900 . ?
C70A C75A 1.3900 . ?
C71A C72A 1.3900 . ?
C72A C73A 1.3900 . ?
C73A C74A 1.3900 . ?
C74A C75A 1.3900 . ?
C71B C72B 1.3900 . ?
C71B C75B 1.3900 . ?
C72B C70B 1.3900 . ?
C70B C73B 1.3900 . ?
C73B C74B 1.3900 . ?
C74B C75B 1.3900 . ?
C62 C63 1.404(10) . ?
C42 C43 1.391(11) . ?
C121 C122 1.405(11) . ?
C43 C44 1.396(11) . ?
C102 C103 1.364(11) . ?
C21 C22 1.388(12) . ?
C55 C54 1.379(10) . ?
C11 C10 1.393(10) . ?
C11 C12 1.398(10) . ?
C10 C15 1.379(10) . ?
C123 C124 1.394(10) . ?
C95 C94 1.390(10) . ?
C122 C124 1.390(11) . ?
C85 C84 1.390(10) . ?
C34 C35 1.387(10) . ?
C34 C33 1.392(11) . ?
C65 C64 1.371(10) . ?
C45 C44 1.378(11) . ?
C81 C82 1.381(10) . ?
C32 C33 1.396(10) . ?
C82 C83 1.392(11) . ?
C64 C63 1.399(10) . ?
C14 C13 1.374(10) . ?
C14 C15 1.386(10) . ?
C54 C53 1.400(11) . ?
C23 C24 1.355(13) . ?
C23 C22 1.367(12) . ?
C93 C94 1.360(12) . ?
C93 C92 1.393(12) . ?
C53 C52 1.387(11) . ?
C84 C83 1.387(11) . ?
C103 C104 1.383(11) . ?
C25 C24 1.386(12) . ?
C13 C12 1.403(10) . ?
C13S C17S 1.383(10) . ?
C13S C14S 1.392(10) . ?
C14S C18S 1.382(12) . ?
C1S C2S 1.379(11) . ?
C1S C6S 1.382(11) . ?
C2S C3S 1.373(11) . ?
C17S C16S 1.377(12) . ?
C4S C3S 1.373(11) . ?
C4S C5S 1.406(12) . ?
C5S C6S 1.358(12) . ?
C16S C15S 1.372(11) . ?
C18S C15S 1.405(12) . ?
C8S C7S 1.375(14) . ?
C8S C9S 1.380(14) . ?
C7S C12S 1.345(15) . ?
C9S C10S 1.367(14) . ?
C10S C11S 1.390(14) . ?
C23S C22S 1.292(16) . ?
C23S C24S 1.318(16) . ?
C22S C21S 1.299(15) . ?
C24S C19S 1.337(15) . ?
C12S C11S 1.378(15) . ?
C21S C20S 1.428(17) . ?
C19S C20S 1.484(17) . ?
C30S C29S 1.33(2) . ?
C30S C26S 1.43(2) . ?
C29S C27S 1.31(3) . ?
C27S C28S 1.43(2) . ?
C28S C25S 1.42(2) . ?
C25S C26S 1.34(2) . ?
C29' C30' 1.40(3) . ?
C29' C27' 1.45(3) . ?
C30' C25' 1.39(3) . ?
C25' C28' 1.29(4) . ?
C28' C26' 1.45(4) . ?
C26' C27' 1.53(4) . ?
