#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:02:18 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179773 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/69/7006967.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_7006967
loop_
_publ_author_name
'Siedle, Gabriel'
'Kersting, Berthold'
_publ_section_title
;
 Preparation and characterization of dinuclear Pd(II) complexes of
 binucleating tetraaza-thiophenolate ligands.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2114
_journal_page_last               2126
_journal_paper_doi               10.1039/b516071E
_journal_year                    2006
_chemical_compound_source
;
Crystals were taken from the reaction mixture (acetonitrile)
;
_chemical_formula_structural
;
[(L3)Pd2(SCN)2]BPh4MeCN
;
_chemical_formula_sum            'C48 H59 B N7 Pd2 S3'
_chemical_formula_weight         1053.81
_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
_cell_angle_alpha                103.97(3)
_cell_angle_beta                 96.68(3)
_cell_angle_gamma                109.90(3)
_cell_formula_units_Z            2
_cell_length_a                   12.459(3)
_cell_length_b                   13.980(3)
_cell_length_c                   15.412(3)
_cell_measurement_temperature    210(2)
_cell_volume                     2390.8(12)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP3 (FARRUGIA)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      210(2)
_diffrn_measured_fraction_theta_full 0.884
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device_type  'BRUKER AXS'
_diffrn_measurement_method       hemisphere
_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  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0694
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20729
_diffrn_reflns_theta_full        28.65
_diffrn_reflns_theta_max         28.65
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.924
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1082
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.423
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         10883
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0487
_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)+(0.0686P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1315
_reflns_number_gt                6872
_reflns_number_total             10883
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b516071E.txt
_cod_data_source_block           5
_cod_original_cell_volume        2390.7(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7006967
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 -0.21704(3) 0.76614(3) 0.60750(3) 0.03846(11) Uani 1 1 d . . .
Pd2 Pd 0.07356(3) 0.73969(3) 0.69332(2) 0.03354(11) Uani 1 1 d . . .
S1 S -0.06016(10) 0.81401(9) 0.72130(8) 0.0353(3) Uani 1 1 d . . .
S2 S -0.28286(15) 0.60165(12) 0.63312(13) 0.0721(5) Uani 1 1 d . . .
S3 S -0.02758(12) 0.62839(10) 0.54773(9) 0.0527(3) Uani 1 1 d . . .
N1 N -0.1583(3) 0.9030(3) 0.5771(3) 0.0398(9) Uani 1 1 d . . .
N2 N -0.3627(3) 0.7253(3) 0.5007(3) 0.0519(11) Uani 1 1 d . . .
N3 N 0.1684(3) 0.8361(3) 0.8187(2) 0.0355(8) Uani 1 1 d . . .
N4 N 0.2009(3) 0.6715(3) 0.6984(3) 0.0410(9) Uani 1 1 d . . .
N5 N -0.4606(6) 0.6053(6) 0.7338(5) 0.137(3) Uani 1 1 d . . .
N6 N -0.0268(4) 0.7749(5) 0.4512(3) 0.0700(14) Uani 1 1 d . . .
C1 C 0.0254(3) 0.9516(3) 0.7511(3) 0.0318(9) Uani 1 1 d . . .
C2 C 0.1231(4) 0.9940(3) 0.8250(3) 0.0330(9) Uani 1 1 d . . .
C3 C 0.1806(4) 1.1041(4) 0.8623(3) 0.0391(11) Uani 1 1 d . . .
H3 H 0.2416 1.1304 0.9134 0.047 Uiso 1 1 calc R . .
C4 C 0.1516(4) 1.1764(4) 0.8272(3) 0.0410(11) Uani 1 1 d . . .
C5 C 0.0622(4) 1.1328(4) 0.7495(3) 0.0411(11) Uani 1 1 d . . .
H5 H 0.0434 1.1787 0.7216 0.049 Uiso 1 1 calc R . .
C6 C -0.0011(4) 1.0226(3) 0.7109(3) 0.0344(10) Uani 1 1 d . . .
C7 C -0.0844(4) 0.9939(4) 0.6254(3) 0.0398(11) Uani 1 1 d . . .
H7 H -0.0832 1.0503 0.6030 0.048 Uiso 1 1 calc R . .
C8 C -0.2224(5) 0.8904(4) 0.4858(4) 0.0575(14) Uani 1 1 d . . .
H8A H -0.1928 0.8539 0.4384 0.069 Uiso 1 1 calc R . .
H8B H -0.2131 0.9596 0.4785 0.069 Uiso 1 1 calc R . .
C9 C -0.3488(5) 0.8261(4) 0.4787(4) 0.0601(15) Uani 1 1 d . . .
H9A H -0.3802 0.8676 0.5207 0.072 Uiso 1 1 calc R . .
H9B H -0.3925 0.8097 0.4170 0.072 Uiso 1 1 calc R . .
C10 C -0.3573(5) 0.6454(5) 0.4219(4) 0.0660(16) Uani 1 1 d . . .
H10A H -0.3751 0.5786 0.4349 0.099 Uiso 1 1 calc R . .
H10B H -0.2801 0.6686 0.4099 0.099 Uiso 1 1 calc R . .
H10C H -0.4131 0.6368 0.3691 0.099 Uiso 1 1 calc R . .
C11 C -0.4777(5) 0.6854(5) 0.5258(5) 0.0755(19) Uani 1 1 d . . .
H11A H -0.5388 0.6734 0.4755 0.113 Uiso 1 1 calc R . .
H11B H -0.4798 0.7373 0.5786 0.113 Uiso 1 1 calc R . .
H11C H -0.4888 0.6197 0.5396 0.113 Uiso 1 1 calc R . .
C12 C 0.1772(4) 0.9305(4) 0.8611(3) 0.0365(10) Uani 1 1 d . . .
H12 H 0.2225 0.9610 0.9205 0.044 Uiso 1 1 calc R . .
C13 C 0.2428(5) 0.7871(4) 0.8572(3) 0.0524(14) Uani 1 1 d . . .
H13A H 0.1964 0.7290 0.8778 0.063 Uiso 1 1 calc R . .
H13B H 0.3036 0.8395 0.9087 0.063 Uiso 1 1 calc R . .
C14 C 0.2958(5) 0.7460(4) 0.7800(4) 0.0560(14) Uani 1 1 d . . .
H14A H 0.3468 0.8054 0.7634 0.067 Uiso 1 1 calc R . .
H14B H 0.3423 0.7088 0.7999 0.067 Uiso 1 1 calc R . .
C15 C 0.2543(5) 0.6576(4) 0.6171(4) 0.0550(14) Uani 1 1 d . . .
H15A H 0.2891 0.7254 0.6066 0.083 Uiso 1 1 calc R . .
H15B H 0.1949 0.6090 0.5643 0.083 Uiso 1 1 calc R . .
H15C H 0.3133 0.6296 0.6279 0.083 Uiso 1 1 calc R . .
C16 C 0.1459(5) 0.5647(4) 0.7114(4) 0.0541(13) Uani 1 1 d . . .
H16A H 0.2047 0.5364 0.7220 0.081 Uiso 1 1 calc R . .
H16B H 0.0877 0.5175 0.6574 0.081 Uiso 1 1 calc R . .
H16C H 0.1098 0.5715 0.7631 0.081 Uiso 1 1 calc R . .
C17 C 0.2195(5) 1.2963(4) 0.8662(4) 0.0584(15) Uani 1 1 d . . .
C18 C 0.2489(7) 1.3279(5) 0.9703(5) 0.102(3) Uani 1 1 d . . .
H18A H 0.3027 1.2978 0.9898 0.153 Uiso 1 1 calc R . .
H18B H 0.1787 1.3015 0.9920 0.153 Uiso 1 1 calc R . .
H18C H 0.2840 1.4042 0.9949 0.153 Uiso 1 1 calc R . .
C19 C 0.1510(7) 1.3589(5) 0.8400(6) 0.112(3) Uani 1 1 d . . .
H19A H 0.1926 1.4333 0.8725 0.169 Uiso 1 1 calc R . .
H19B H 0.0759 1.3345 0.8554 0.169 Uiso 1 1 calc R . .
H19C H 0.1406 1.3489 0.7753 0.169 Uiso 1 1 calc R . .
C20 C 0.3325(7) 1.3241(6) 0.8351(7) 0.131(4) Uani 1 1 d . . .
H20A H 0.3180 1.3210 0.7717 0.196 Uiso 1 1 calc R . .
H20B H 0.3675 1.2742 0.8425 0.196 Uiso 1 1 calc R . .
H20C H 0.3846 1.3949 0.8711 0.196 Uiso 1 1 calc R . .
C21 C -0.3866(7) 0.6088(5) 0.6935(5) 0.078(2) Uani 1 1 d . . .
C22 C -0.0269(4) 0.7171(4) 0.4921(3) 0.0473(12) Uani 1 1 d . . .
B B -0.3933(5) 1.1163(4) 0.7970(4) 0.0405(12) Uani 1 1 d . . .
C101 C -0.5087(4) 1.0350(4) 0.7156(3) 0.0378(10) Uani 1 1 d . . .
C102 C -0.6245(4) 1.0200(4) 0.7194(3) 0.0396(11) Uani 1 1 d . . .
H102 H -0.6397 1.0548 0.7733 0.048 Uiso 1 1 calc R . .
C103 C -0.7178(4) 0.9556(4) 0.6466(3) 0.0446(12) Uani 1 1 d . . .
H103 H -0.7934 0.9483 0.6527 0.053 Uiso 1 1 calc R . .
C104 C -0.7002(4) 0.9020(4) 0.5647(3) 0.0437(11) Uani 1 1 d . . .
H104 H -0.7629 0.8573 0.5163 0.052 Uiso 1 1 calc R . .
C105 C -0.5870(4) 0.9170(4) 0.5575(3) 0.0474(12) Uani 1 1 d . . .
H105 H -0.5723 0.8838 0.5028 0.057 Uiso 1 1 calc R . .
C106 C -0.4950(4) 0.9808(4) 0.6308(3) 0.0487(12) Uani 1 1 d . . .
H106 H -0.4197 0.9885 0.6236 0.058 Uiso 1 1 calc R . .
C201 C -0.3236(4) 1.2072(4) 0.7518(3) 0.0411(11) Uani 1 1 d . . .
C202 C -0.3713(5) 1.2784(4) 0.7322(4) 0.0526(13) Uani 1 1 d . . .
H202 H -0.4415 1.2753 0.7489 0.063 Uiso 1 1 calc R . .
C203 C -0.3202(5) 1.3538(5) 0.6891(4) 0.0671(17) Uani 1 1 d . . .
H203 H -0.3558 1.3996 0.6778 0.080 Uiso 1 1 calc R . .
C204 C -0.2165(5) 1.3600(5) 0.6634(4) 0.0683(17) Uani 1 1 d . . .
H204 H -0.1809 1.4106 0.6353 0.082 Uiso 1 1 calc R . .
C205 C -0.1667(5) 1.2918(5) 0.6795(4) 0.0602(15) Uani 1 1 d . . .
H205 H -0.0976 1.2943 0.6611 0.072 Uiso 1 1 calc R . .
C206 C -0.2195(4) 1.2175(4) 0.7239(3) 0.0484(12) Uani 1 1 d . . .
H206 H -0.1826 1.1727 0.7353 0.058 Uiso 1 1 calc R . .
C301 C -0.3089(4) 1.0559(4) 0.8283(3) 0.0404(11) Uani 1 1 d . . .
C302 C -0.3347(5) 0.9472(4) 0.7996(3) 0.0469(12) Uani 1 1 d . . .
H302 H -0.4029 0.9026 0.7561 0.056 Uiso 1 1 calc R . .
C303 C -0.2602(5) 0.9027(5) 0.8347(4) 0.0552(14) Uani 1 1 d . . .
H303 H -0.2810 0.8292 0.8150 0.066 Uiso 1 1 calc R . .
C304 C -0.1593(5) 0.9647(5) 0.8962(4) 0.0592(15) Uani 1 1 d . . .
H304 H -0.1101 0.9344 0.9179 0.071 Uiso 1 1 calc R . .
C305 C -0.1296(5) 1.0730(5) 0.9268(4) 0.0577(14) Uani 1 1 d . . .
H305 H -0.0605 1.1167 0.9695 0.069 Uiso 1 1 calc R . .
C306 C -0.2048(5) 1.1169(4) 0.8927(3) 0.0496(12) Uani 1 1 d . . .
H306 H -0.1840 1.1903 0.9142 0.059 Uiso 1 1 calc R . .
C401 C -0.4316(4) 1.1654(4) 0.8914(3) 0.0409(11) Uani 1 1 d . . .
C402 C -0.3973(5) 1.2732(4) 0.9368(4) 0.0533(13) Uani 1 1 d . . .
H402 H -0.3484 1.3230 0.9137 0.064 Uiso 1 1 calc R . .
C403 C -0.4338(5) 1.3090(5) 1.0162(4) 0.0612(15) Uani 1 1 d . . .
H403 H -0.4084 1.3819 1.0451 0.073 Uiso 1 1 calc R . .
C404 C -0.5065(5) 1.2387(5) 1.0522(3) 0.0553(15) Uani 1 1 d . . .
H404 H -0.5328 1.2627 1.1040 0.066 Uiso 1 1 calc R . .
C405 C -0.5392(4) 1.1329(5) 1.0103(3) 0.0530(14) Uani 1 1 d . . .
H405 H -0.5870 1.0836 1.0345 0.064 Uiso 1 1 calc R . .
C406 C -0.5021(4) 1.0975(4) 0.9317(3) 0.0448(12) Uani 1 1 d . . .
H406 H -0.5259 1.0244 0.9049 0.054 Uiso 1 1 calc R . .
C23 C -0.035(2) 0.5633(14) 0.9035(12) 0.188(6) Uiso 1 1 d . . .
C24 C -0.1186(14) 0.4620(13) 0.9066(10) 0.216(6) Uiso 1 1 d . . .
N5A N 0.060(2) 0.6024(17) 0.9312(14) 0.132(10) Uiso 0.42(2) 1 d P . .
N5B N -0.059(2) 0.627(2) 0.8714(17) 0.231(13) Uiso 0.58(2) 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 '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
N1 Pd1 N2 84.38(16) . . ?
N1 Pd1 S1 94.19(11) . . ?
N2 Pd1 S1 178.55(12) . . ?
N1 Pd1 S2 176.00(12) . . ?
N2 Pd1 S2 94.25(14) . . ?
S1 Pd1 S2 87.20(6) . . ?
N3 Pd2 N4 83.99(15) . . ?
N3 Pd2 S1 86.22(11) . . ?
N4 Pd2 S1 167.17(11) . . ?
N3 Pd2 S3 177.41(11) . . ?
N4 Pd2 S3 93.76(11) . . ?
S1 Pd2 S3 96.19(5) . . ?
C1 S1 Pd1 111.25(15) . . ?
C1 S1 Pd2 102.31(14) . . ?
Pd1 S1 Pd2 117.70(6) . . ?
C21 S2 Pd1 102.8(2) . . ?
C22 S3 Pd2 101.14(19) . . ?
C7 N1 C8 119.7(4) . . ?
C7 N1 Pd1 130.1(3) . . ?
C8 N1 Pd1 110.0(3) . . ?
C10 N2 C11 109.9(4) . . ?
C10 N2 C9 110.6(5) . . ?
C11 N2 C9 108.1(4) . . ?
C10 N2 Pd1 108.6(3) . . ?
C11 N2 Pd1 114.4(4) . . ?
C9 N2 Pd1 105.1(3) . . ?
C12 N3 C13 120.5(4) . . ?
C12 N3 Pd2 129.6(3) . . ?
C13 N3 Pd2 109.7(3) . . ?
C15 N4 C16 107.9(4) . . ?
C15 N4 C14 108.3(4) . . ?
C16 N4 C14 110.8(4) . . ?
C15 N4 Pd2 116.5(3) . . ?
C16 N4 Pd2 108.1(3) . . ?
C14 N4 Pd2 105.2(3) . . ?
C6 C1 C2 117.7(4) . . ?
C6 C1 S1 124.7(3) . . ?
C2 C1 S1 117.4(3) . . ?
C3 C2 C1 119.7(4) . . ?
C3 C2 C12 115.7(4) . . ?
C1 C2 C12 124.3(4) . . ?
C4 C3 C2 123.4(4) . . ?
C3 C4 C5 115.8(4) . . ?
C3 C4 C17 122.4(4) . . ?
C5 C4 C17 121.6(4) . . ?
C4 C5 C6 123.1(4) . . ?
C1 C6 C5 119.8(4) . . ?
C1 C6 C7 126.0(4) . . ?
C5 C6 C7 114.0(4) . . ?
N1 C7 C6 129.2(4) . . ?
N1 C8 C9 107.2(4) . . ?
N2 C9 C8 110.7(4) . . ?
N3 C12 C2 126.0(4) . . ?
N3 C13 C14 105.6(4) . . ?
N4 C14 C13 110.0(4) . . ?
C20 C17 C19 111.3(6) . . ?
C20 C17 C18 107.5(6) . . ?
C19 C17 C18 107.2(6) . . ?
C20 C17 C4 108.6(5) . . ?
C19 C17 C4 112.4(5) . . ?
C18 C17 C4 109.7(5) . . ?
N5 C21 S2 174.7(7) . . ?
N6 C22 S3 177.5(5) . . ?
C201 B C101 104.2(4) . . ?
C201 B C401 113.4(4) . . ?
C101 B C401 111.3(4) . . ?
C201 B C301 110.7(4) . . ?
C101 B C301 112.7(4) . . ?
C401 B C301 104.8(4) . . ?
C102 C101 C106 114.1(4) . . ?
C102 C101 B 125.3(4) . . ?
C106 C101 B 120.4(4) . . ?
C103 C102 C101 122.9(4) . . ?
C102 C103 C104 120.9(4) . . ?
C105 C104 C103 117.8(5) . . ?
C104 C105 C106 120.6(5) . . ?
C105 C106 C101 123.6(5) . . ?
C206 C201 C202 113.8(4) . . ?
C206 C201 B 125.4(4) . . ?
C202 C201 B 120.7(4) . . ?
C203 C202 C201 123.9(5) . . ?
C204 C203 C202 119.3(5) . . ?
C205 C204 C203 119.5(5) . . ?
C204 C205 C206 120.0(5) . . ?
C201 C206 C205 123.6(5) . . ?
C302 C301 C306 115.5(4) . . ?
C302 C301 B 125.9(4) . . ?
C306 C301 B 118.6(4) . . ?
C301 C302 C303 121.6(5) . . ?
C304 C303 C302 121.1(5) . . ?
C303 C304 C305 119.6(5) . . ?
C304 C305 C306 119.1(5) . . ?
C301 C306 C305 123.1(5) . . ?
C406 C401 C402 114.9(4) . . ?
C406 C401 B 120.0(4) . . ?
C402 C401 B 125.1(5) . . ?
C401 C402 C403 122.0(5) . . ?
C404 C403 C402 121.0(5) . . ?
C405 C404 C403 118.2(5) . . ?
C404 C405 C406 120.6(5) . . ?
C401 C406 C405 123.2(5) . . ?
N5A C23 N5B 104(2) . . ?
N5A C23 C24 130(2) . . ?
N5B C23 C24 126(3) . . ?
C23 N5A N5B 40.1(14) . . ?
C23 N5B N5A 35.7(13) . . ?
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 N1 1.994(4) . ?
Pd1 N2 2.115(4) . ?
Pd1 S1 2.2561(15) . ?
Pd1 S2 2.3121(17) . ?
Pd2 N3 2.018(4) . ?
Pd2 N4 2.113(4) . ?
Pd2 S1 2.2739(13) . ?
Pd2 S3 2.3163(17) . ?
S1 C1 1.764(4) . ?
S2 C21 1.694(8) . ?
S3 C22 1.668(6) . ?
N1 C7 1.266(6) . ?
N1 C8 1.474(6) . ?
N2 C10 1.463(7) . ?
N2 C11 1.485(7) . ?
N2 C9 1.487(7) . ?
N3 C12 1.283(5) . ?
N3 C13 1.478(5) . ?
N4 C15 1.488(6) . ?
N4 C16 1.489(6) . ?
N4 C14 1.499(6) . ?
N5 C21 1.165(8) . ?
N6 C22 1.139(6) . ?
C1 C6 1.397(6) . ?
C1 C2 1.412(6) . ?
C2 C3 1.393(6) . ?
C2 C12 1.454(6) . ?
C3 C4 1.382(6) . ?
C4 C5 1.386(6) . ?
C4 C17 1.523(7) . ?
C5 C6 1.403(6) . ?
C6 C7 1.455(6) . ?
C8 C9 1.499(7) . ?
C13 C14 1.515(7) . ?
C17 C20 1.496(9) . ?
C17 C19 1.503(8) . ?
C17 C18 1.521(9) . ?
B C201 1.634(7) . ?
B C101 1.646(7) . ?
B C401 1.648(7) . ?
B C301 1.654(7) . ?
C101 C102 1.397(6) . ?
C101 C106 1.405(6) . ?
C102 C103 1.384(7) . ?
C103 C104 1.387(7) . ?
C104 C105 1.376(7) . ?
C105 C106 1.378(7) . ?
C201 C206 1.386(6) . ?
C201 C202 1.394(6) . ?
C202 C203 1.392(7) . ?
C203 C204 1.376(8) . ?
C204 C205 1.355(8) . ?
C205 C206 1.401(7) . ?
C301 C302 1.384(7) . ?
C301 C306 1.391(7) . ?
C302 C303 1.407(7) . ?
C303 C304 1.347(8) . ?
C304 C305 1.372(8) . ?
C305 C306 1.400(7) . ?
C401 C406 1.380(6) . ?
C401 C402 1.387(7) . ?
C402 C403 1.394(7) . ?
C403 C404 1.367(8) . ?
C404 C405 1.355(8) . ?
C405 C406 1.386(7) . ?
C23 N5A 1.10(2) . ?
C23 N5B 1.22(2) . ?
C23 C24 1.459(18) . ?
N5A N5B 1.83(3) . ?
