#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:06:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179313 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/10/4321050.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_4321050
loop_
_publ_author_name
'Anna C. Hillier'
'Sung-Ying Liu'
'Andrea Sella'
'Mark R. J. Elsegood'
_publ_section_title
;
 Lanthanide Chalcogenolate Complexes: Synthesis and Crystal Structures of
 the Isoleptic Series [Sm(TpMe,Me)2ER] (E = O, S, Se, Te;
 TpMe,Me=tris-3,5-Dimethylpyrazolylborate)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2635
_journal_page_last               2644
_journal_paper_doi               10.1021/ic9914793
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C37 H51 B2 N12 S Sm'
_chemical_formula_weight         867.93
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 108.628(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.0154(9)
_cell_length_b                   13.1853(8)
_cell_length_c                   21.1254(13)
_cell_measurement_reflns_used    12561
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      28.70
_cell_measurement_theta_min      2.52
_cell_volume                     3963.4(4)
_computing_cell_refinement       'local programs'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_device_type  'Bruker SMART CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_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  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0641
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24634
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.88
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.578
_exptl_absorpt_correction_T_max  0.647
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.106
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         9430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0344P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0769
_reflns_number_gt                6867
_reflns_number_total             9430
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9914793_2.cif
_cod_data_source_block           2b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0344P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0344P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321050
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.808995(11) 0.769646(12) 0.069666(8) 0.01713(5) Uani 1 d . . .
N1 N 0.67597(17) 0.84763(19) 0.09882(13) 0.0207(6) Uani 1 d . . .
N2 N 0.69066(17) 0.85611(19) 0.16666(13) 0.0203(6) Uani 1 d . . .
C1 C 0.5841(2) 0.8638(2) 0.06835(17) 0.0249(8) Uani 1 d . . .
C2 C 0.5391(2) 0.8798(2) 0.11568(18) 0.0286(8) Uani 1 d . . .
H2 H 0.4740 0.8919 0.1074 0.034 Uiso 1 calc R . .
C3 C 0.6075(2) 0.8745(2) 0.17642(18) 0.0257(8) Uani 1 d . . .
C4 C 0.5414(2) 0.8660(3) -0.00601(17) 0.0314(8) Uani 1 d . . .
H4A H 0.5913 0.8639 -0.0266 0.047 Uiso 1 calc R . .
H4B H 0.5048 0.9285 -0.0194 0.047 Uiso 1 calc R . .
H4C H 0.5001 0.8072 -0.0207 0.047 Uiso 1 calc R . .
C5 C 0.5971(3) 0.8833(3) 0.24500(18) 0.0389(10) Uani 1 d . . .
H5A H 0.6222 0.8221 0.2709 0.058 Uiso 1 calc R . .
H5B H 0.5305 0.8907 0.2407 0.058 Uiso 1 calc R . .
H5C H 0.6319 0.9427 0.2679 0.058 Uiso 1 calc R . .
N3 N 0.87796(18) 0.92651(19) 0.13805(13) 0.0201(6) Uani 1 d . . .
N4 N 0.84913(17) 0.94563(19) 0.19297(13) 0.0197(6) Uani 1 d . . .
C6 C 0.9306(2) 1.0060(2) 0.13257(17) 0.0230(7) Uani 1 d . . .
C7 C 0.9357(2) 1.0761(2) 0.18290(16) 0.0259(8) Uani 1 d . . .
H7 H 0.9686 1.1388 0.1902 0.031 Uiso 1 calc R . .
C8 C 0.8833(2) 1.0363(2) 0.21991(17) 0.0240(7) Uani 1 d . . .
C9 C 0.9720(2) 1.0143(3) 0.07664(17) 0.0318(8) Uani 1 d . . .
H9A H 0.9469 0.9600 0.0442 0.048 Uiso 1 calc R . .
H9B H 1.0405 1.0081 0.0947 0.048 Uiso 1 calc R . .
H9C H 0.9555 1.0802 0.0546 0.048 Uiso 1 calc R . .
C10 C 0.8636(3) 1.0805(3) 0.27960(17) 0.0329(9) Uani 1 d . . .
H10A H 0.7963 1.0950 0.2682 0.049 Uiso 1 calc R . .
H10B H 0.8994 1.1434 0.2930 0.049 Uiso 1 calc R . .
H10C H 0.8822 1.0318 0.3166 0.049 Uiso 1 calc R . .
N5 N 0.89189(18) 0.7263(2) 0.19374(14) 0.0246(6) Uani 1 d . . .
N6 N 0.84575(18) 0.7676(2) 0.23467(13) 0.0232(6) Uani 1 d . . .
C11 C 0.9505(2) 0.6557(2) 0.23043(18) 0.0304(8) Uani 1 d . . .
C12 C 0.9405(3) 0.6504(3) 0.29373(19) 0.0381(10) Uani 1 d . . .
H12 H 0.9733 0.6063 0.3291 0.046 Uiso 1 calc R . .
C13 C 0.8748(3) 0.7207(3) 0.29509(17) 0.0317(8) Uani 1 d . . .
C14 C 1.0203(2) 0.5996(3) 0.2064(2) 0.0458(11) Uani 1 d . . .
H14A H 0.9916 0.5823 0.1592 0.069 Uiso 1 calc R . .
H14B H 1.0394 0.5373 0.2326 0.069 Uiso 1 calc R . .
H14C H 1.0755 0.6425 0.2118 0.069 Uiso 1 calc R . .
C15 C 0.8378(3) 0.7470(3) 0.35089(18) 0.0466(11) Uani 1 d . . .
H15A H 0.8623 0.8134 0.3693 0.070 Uiso 1 calc R . .
H15B H 0.8578 0.6954 0.3860 0.070 Uiso 1 calc R . .
H15C H 0.7690 0.7495 0.3339 0.070 Uiso 1 calc R . .
B1 B 0.7908(3) 0.8685(3) 0.21821(19) 0.0230(8) Uani 1 d . . .
H1 H 0.7837 0.8955 0.2606 0.028 Uiso 1 calc R . .
N7 N 0.75664(17) 0.91334(19) -0.02136(13) 0.0203(6) Uani 1 d . . .
N8 N 0.76348(17) 0.89108(19) -0.08358(13) 0.0202(6) Uani 1 d . . .
C16 C 0.7380(2) 1.0132(2) -0.02215(17) 0.0220(7) Uani 1 d . . .
C17 C 0.7347(2) 1.0549(2) -0.08327(17) 0.0256(8) Uani 1 d . . .
H17 H 0.7230 1.1238 -0.0965 0.031 Uiso 1 calc R . .
C18 C 0.7516(2) 0.9763(2) -0.12096(16) 0.0232(7) Uani 1 d . . .
C19 C 0.7222(2) 1.0695(2) 0.03519(17) 0.0287(8) Uani 1 d . . .
H19A H 0.7167 1.0209 0.0688 0.043 Uiso 1 calc R . .
H19B H 0.6643 1.1094 0.0189 0.043 Uiso 1 calc R . .
H19C H 0.7754 1.1150 0.0552 0.043 Uiso 1 calc R . .
C20 C 0.7607(2) 0.9800(3) -0.18954(17) 0.0334(9) Uani 1 d . . .
H20A H 0.8259 0.9659 -0.1867 0.050 Uiso 1 calc R . .
H20B H 0.7427 1.0475 -0.2088 0.050 Uiso 1 calc R . .
H20C H 0.7193 0.9289 -0.2179 0.050 Uiso 1 calc R . .
N9 N 0.68921(17) 0.70178(19) -0.03115(14) 0.0213(6) Uani 1 d . . .
N10 N 0.69995(18) 0.71266(19) -0.09367(13) 0.0217(6) Uani 1 d . . .
C21 C 0.6136(2) 0.6420(2) -0.03960(18) 0.0262(8) Uani 1 d . . .
C22 C 0.5766(2) 0.6140(3) -0.10591(19) 0.0322(9) Uani 1 d . . .
H22 H 0.5232 0.5722 -0.1249 0.039 Uiso 1 calc R . .
C23 C 0.6317(2) 0.6579(2) -0.13905(17) 0.0278(8) Uani 1 d . . .
C24 C 0.5805(2) 0.6145(3) 0.01748(19) 0.0348(9) Uani 1 d . . .
H24A H 0.6040 0.6643 0.0534 0.052 Uiso 1 calc R . .
H24B H 0.6041 0.5470 0.0340 0.052 Uiso 1 calc R . .
H24C H 0.5116 0.6140 0.0026 0.052 Uiso 1 calc R . .
C25 C 0.6233(3) 0.6486(3) -0.21132(18) 0.0414(10) Uani 1 d . . .
H25A H 0.6178 0.7164 -0.2313 0.062 Uiso 1 calc R . .
H25B H 0.5673 0.6087 -0.2345 0.062 Uiso 1 calc R . .
H25C H 0.6793 0.6148 -0.2155 0.062 Uiso 1 calc R . .
N11 N 0.91535(17) 0.7683(2) 0.00227(13) 0.0227(6) Uani 1 d . . .
N12 N 0.87745(18) 0.74662(18) -0.06462(13) 0.0225(6) Uani 1 d . . .
C26 C 1.0067(2) 0.7422(2) 0.02053(18) 0.0268(8) Uani 1 d . . .
C27 C 1.0273(2) 0.7024(3) -0.03414(19) 0.0313(9) Uani 1 d . . .
H27 H 1.0865 0.6780 -0.0350 0.038 Uiso 1 calc R . .
C28 C 0.9448(2) 0.7054(2) -0.08667(18) 0.0261(8) Uani 1 d . . .
C29 C 1.0691(3) 0.7616(3) 0.0896(2) 0.0431(10) Uani 1 d . . .
H29A H 1.1118 0.8177 0.0892 0.065 Uiso 1 calc R . .
H29B H 1.1059 0.7005 0.1071 0.065 Uiso 1 calc R . .
H29C H 1.0310 0.7794 0.1179 0.065 Uiso 1 calc R . .
C30 C 0.9260(3) 0.6710(3) -0.15700(19) 0.0387(10) Uani 1 d . . .
H30A H 0.8758 0.6200 -0.1681 0.058 Uiso 1 calc R . .
H30B H 0.9832 0.6412 -0.1619 0.058 Uiso 1 calc R . .
H30C H 0.9065 0.7291 -0.1872 0.058 Uiso 1 calc R . .
B2 B 0.7759(3) 0.7816(3) -0.10442(19) 0.0234(8) Uani 1 d . . .
H2A H 0.7692 0.7814 -0.1531 0.028 Uiso 1 calc R . .
S1 S 0.81958(7) 0.55723(7) 0.08843(4) 0.0316(2) Uani 1 d . . .
C31 C 0.7781(2) 0.4856(2) 0.01377(17) 0.0241(7) Uani 1 d . . .
C32 C 0.8092(2) 0.5027(2) -0.04094(17) 0.0262(8) Uani 1 d . . .
H32 H 0.8567 0.5519 -0.0377 0.031 Uiso 1 calc R . .
C33 C 0.7719(2) 0.4490(2) -0.09976(17) 0.0262(8) Uani 1 d . . .
H33 H 0.7931 0.4635 -0.1366 0.031 Uiso 1 calc R . .
C34 C 0.7040(2) 0.3741(2) -0.10625(17) 0.0287(8) Uani 1 d . . .
C35 C 0.6770(2) 0.3537(3) -0.05084(18) 0.0298(8) Uani 1 d . . .
H35 H 0.6324 0.3015 -0.0533 0.036 Uiso 1 calc R . .
C36 C 0.7133(2) 0.4075(2) 0.00820(18) 0.0295(8) Uani 1 d . . .
H36 H 0.6937 0.3909 0.0455 0.035 Uiso 1 calc R . .
C37 C 0.6607(3) 0.3200(3) -0.17250(18) 0.0408(10) Uani 1 d . . .
H37A H 0.6160 0.2688 -0.1677 0.061 Uiso 1 calc R . .
H37B H 0.7104 0.2870 -0.1859 0.061 Uiso 1 calc R . .
H37C H 0.6279 0.3694 -0.2067 0.061 Uiso 1 calc R . .
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'
Sm Sm -0.1638 3.4418 '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
N11 Sm1 N9 85.80(9) . . ?
N11 Sm1 N1 150.13(8) . . ?
N9 Sm1 N1 86.69(8) . . ?
N11 Sm1 N3 96.48(8) . . ?
N9 Sm1 N3 146.53(8) . . ?
N1 Sm1 N3 74.78(8) . . ?
N11 Sm1 N5 113.28(8) . . ?
N9 Sm1 N5 140.91(8) . . ?
N1 Sm1 N5 90.28(8) . . ?
N3 Sm1 N5 68.08(8) . . ?
N11 Sm1 N7 71.32(8) . . ?
N9 Sm1 N7 70.51(8) . . ?
N1 Sm1 N7 78.92(8) . . ?
N3 Sm1 N7 78.60(8) . . ?
N5 Sm1 N7 146.63(8) . . ?
N11 Sm1 S1 93.23(6) . . ?
N9 Sm1 S1 75.83(6) . . ?
N1 Sm1 S1 112.82(6) . . ?
N3 Sm1 S1 136.98(6) . . ?
N5 Sm1 S1 69.58(6) . . ?
N7 Sm1 S1 143.66(6) . . ?
C1 N1 N2 106.5(3) . . ?
C1 N1 Sm1 136.9(2) . . ?
N2 N1 Sm1 114.47(18) . . ?
C3 N2 N1 108.9(3) . . ?
C3 N2 B1 127.4(3) . . ?
N1 N2 B1 122.1(2) . . ?
N1 C1 C2 109.9(3) . . ?
N1 C1 C4 122.5(3) . . ?
C2 C1 C4 127.5(3) . . ?
C3 C2 C1 106.0(3) . . ?
N2 C3 C2 108.7(3) . . ?
N2 C3 C5 123.0(3) . . ?
C2 C3 C5 128.3(3) . . ?
C6 N3 N4 106.3(2) . . ?
C6 N3 Sm1 136.9(2) . . ?
N4 N3 Sm1 116.36(17) . . ?
C8 N4 N3 109.6(2) . . ?
C8 N4 B1 128.1(3) . . ?
N3 N4 B1 122.2(2) . . ?
N3 C6 C7 110.1(3) . . ?
N3 C6 C9 121.9(3) . . ?
C7 C6 C9 128.0(3) . . ?
C8 C7 C6 106.2(3) . . ?
N4 C8 C7 107.8(3) . . ?
N4 C8 C10 123.1(3) . . ?
C7 C8 C10 129.0(3) . . ?
C11 N5 N6 106.2(3) . . ?
C11 N5 Sm1 138.9(2) . . ?
N6 N5 Sm1 111.90(17) . . ?
C13 N6 N5 109.5(3) . . ?
C13 N6 B1 126.3(3) . . ?
N5 N6 B1 122.5(3) . . ?
N5 C11 C12 109.6(3) . . ?
N5 C11 C14 123.2(3) . . ?
C12 C11 C14 127.0(3) . . ?
C13 C12 C11 106.7(3) . . ?
N6 C13 C12 107.9(3) . . ?
N6 C13 C15 123.1(3) . . ?
C12 C13 C15 129.0(3) . . ?
N4 B1 N6 108.9(3) . . ?
N4 B1 N2 110.8(3) . . ?
N6 B1 N2 113.2(3) . . ?
C16 N7 N8 105.9(2) . . ?
C16 N7 Sm1 136.5(2) . . ?
N8 N7 Sm1 116.48(17) . . ?
C18 N8 N7 110.1(2) . . ?
C18 N8 B2 128.2(3) . . ?
N7 N8 B2 121.6(2) . . ?
N7 C16 C17 110.1(3) . . ?
N7 C16 C19 124.0(3) . . ?
C17 C16 C19 125.9(3) . . ?
C18 C17 C16 106.3(3) . . ?
N8 C18 C17 107.5(3) . . ?
N8 C18 C20 123.8(3) . . ?
C17 C18 C20 128.6(3) . . ?
C21 N9 N10 106.5(3) . . ?
C21 N9 Sm1 132.5(2) . . ?
N10 N9 Sm1 120.54(18) . . ?
C23 N10 N9 108.9(3) . . ?
C23 N10 B2 129.6(3) . . ?
N9 N10 B2 121.4(3) . . ?
N9 C21 C22 109.8(3) . . ?
N9 C21 C24 121.4(3) . . ?
C22 C21 C24 128.8(3) . . ?
C23 C22 C21 107.0(3) . . ?
N10 C23 C22 107.8(3) . . ?
N10 C23 C25 124.0(3) . . ?
C22 C23 C25 128.3(3) . . ?
C26 N11 N12 106.9(3) . . ?
C26 N11 Sm1 128.9(2) . . ?
N12 N11 Sm1 117.73(18) . . ?
C28 N12 N11 109.1(3) . . ?
C28 N12 B2 130.0(3) . . ?
N11 N12 B2 120.4(2) . . ?
N11 C26 C27 109.6(3) . . ?
N11 C26 C29 120.3(3) . . ?
C27 C26 C29 130.0(3) . . ?
C28 C27 C26 106.1(3) . . ?
N12 C28 C27 108.3(3) . . ?
N12 C28 C30 122.6(3) . . ?
C27 C28 C30 129.1(3) . . ?
N10 B2 N8 110.5(3) . . ?
N10 B2 N12 113.0(3) . . ?
N8 B2 N12 108.1(3) . . ?
C31 S1 Sm1 114.56(11) . . ?
C36 C31 C32 117.3(3) . . ?
C36 C31 S1 120.4(3) . . ?
C32 C31 S1 122.3(3) . . ?
C33 C32 C31 120.9(3) . . ?
C32 C33 C34 121.6(3) . . ?
C35 C34 C33 117.2(3) . . ?
C35 C34 C37 122.3(3) . . ?
C33 C34 C37 120.4(3) . . ?
C34 C35 C36 121.7(3) . . ?
C35 C36 C31 121.1(3) . . ?
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
Sm1 N11 2.456(2) . ?
Sm1 N9 2.475(3) . ?
Sm1 N1 2.492(2) . ?
Sm1 N3 2.546(2) . ?
Sm1 N5 2.581(3) . ?
Sm1 N7 2.634(3) . ?
Sm1 S1 2.8260(9) . ?
N1 C1 1.340(4) . ?
N1 N2 1.383(3) . ?
N2 C3 1.350(4) . ?
N2 B1 1.558(4) . ?
C1 C2 1.390(4) . ?
C1 C4 1.495(5) . ?
C2 C3 1.366(5) . ?
C3 C5 1.511(5) . ?
N3 C6 1.340(4) . ?
N3 N4 1.385(3) . ?
N4 C8 1.352(4) . ?
N4 B1 1.544(4) . ?
C6 C7 1.393(4) . ?
C6 C9 1.504(4) . ?
C7 C8 1.378(4) . ?
C8 C10 1.502(5) . ?
N5 C11 1.344(4) . ?
N5 N6 1.381(4) . ?
N6 C13 1.359(4) . ?
N6 B1 1.545(5) . ?
C11 C12 1.394(5) . ?
C11 C14 1.497(5) . ?
C12 C13 1.361(5) . ?
C13 C15 1.496(5) . ?
N7 C16 1.345(4) . ?
N7 N8 1.382(3) . ?
N8 C18 1.352(4) . ?
N8 B2 1.538(4) . ?
C16 C17 1.389(5) . ?
C16 C19 1.503(4) . ?
C17 C18 1.379(4) . ?
C18 C20 1.498(5) . ?
N9 C21 1.347(4) . ?
N9 N10 1.388(4) . ?
N10 C23 1.365(4) . ?
N10 B2 1.532(5) . ?
C21 C22 1.382(5) . ?
C21 C24 1.488(5) . ?
C22 C23 1.370(5) . ?
C23 C25 1.496(5) . ?
N11 C26 1.345(4) . ?
N11 N12 1.374(4) . ?
N12 C28 1.355(4) . ?
N12 B2 1.557(4) . ?
C26 C27 1.391(5) . ?
C26 C29 1.482(5) . ?
C27 C28 1.375(5) . ?
C28 C30 1.491(5) . ?
S1 C31 1.772(3) . ?
C31 C36 1.396(4) . ?
C31 C32 1.396(4) . ?
C32 C33 1.384(4) . ?
C33 C34 1.395(5) . ?
C34 C35 1.382(5) . ?
C34 C37 1.519(5) . ?
C35 C36 1.386(5) . ?
