#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:21:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180134 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/32/7103220.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_7103220
loop_
_publ_author_name
'Yurkerwich, Kevin'
'Buccella, Daniela'
'Melnick, Jonathan G'
'Parkin, Gerard'
_publ_section_title
;
 Monovalent indium in a sulfur-rich coordination environment:
 synthesis, structure and reactivity of
 tris(2-mercapto-1-tert-butylimidazolyl)hydroborato indium, [TmBut]In.
;
_journal_issue                   28
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3305
_journal_page_last               3307
_journal_paper_doi               10.1039/b803037e
_journal_year                    2008
_chemical_formula_sum            'C51 H46 B2 F15 In N6 S3'
_chemical_formula_weight         1260.56
_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                81.9890(10)
_cell_angle_beta                 77.8270(10)
_cell_angle_gamma                70.8120(10)
_cell_formula_units_Z            2
_cell_length_a                   12.1353(6)
_cell_length_b                   12.5348(6)
_cell_length_c                   20.0186(10)
_cell_measurement_reflns_used    6411
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.61
_cell_volume                     2803.2(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0158
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18618
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  0.8854
_exptl_absorpt_correction_T_min  0.8349
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.0012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     708
_refine_ls_number_reflns         11342
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0650P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0935
_reflns_number_gt                9894
_reflns_number_total             11342
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b803037e.txt
_cod_data_source_block           ky11s10
_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_sg_symbol_H-M      P-1
_cod_database_code               7103220
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
In In 0.028929(11) -0.165540(12) -0.239663(7) 0.03311(6) Uani 1 1 d . . .
S1 S 0.04003(4) -0.00934(4) -0.33757(3) 0.03733(12) Uani 1 1 d . . .
S2 S -0.17820(4) -0.05812(5) -0.18055(3) 0.03771(12) Uani 1 1 d . . .
S3 S -0.03661(5) -0.29064(5) -0.30466(3) 0.03902(12) Uani 1 1 d . . .
B1 B -0.2331(2) -0.0315(2) -0.34523(14) 0.0428(6) Uani 1 1 d D . .
H1 H -0.3096(18) 0.006(2) -0.3780(12) 0.058(7) Uiso 1 1 d D . .
B2 B 0.1864(2) -0.2470(2) -0.17702(13) 0.0361(5) Uani 1 1 d . . .
C11 C -0.10117(17) 0.08619(17) -0.31815(10) 0.0363(4) Uani 1 1 d . . .
N11 N -0.20255(15) 0.07084(15) -0.32619(9) 0.0393(4) Uani 1 1 d . . .
N12 N -0.12794(16) 0.18943(16) -0.29418(10) 0.0430(4) Uani 1 1 d . . .
C12 C -0.29491(19) 0.1658(2) -0.30510(13) 0.0494(6) Uani 1 1 d . . .
H12A H -0.3756 0.1775 -0.3048 0.059 Uiso 1 1 calc R . .
C13 C -0.2504(2) 0.2383(2) -0.28516(14) 0.0516(6) Uani 1 1 d . . .
H13A H -0.2939 0.3091 -0.2682 0.062 Uiso 1 1 calc R . .
C14 C -0.0456(2) 0.2433(2) -0.27483(13) 0.0509(6) Uani 1 1 d . . .
C15 C -0.1169(3) 0.3620(3) -0.2525(2) 0.0797(9) Uani 1 1 d . . .
H15A H -0.1517 0.4083 -0.2903 0.119 Uiso 1 1 calc R . .
H15B H -0.0650 0.3962 -0.2387 0.119 Uiso 1 1 calc R . .
H15C H -0.1794 0.3568 -0.2141 0.119 Uiso 1 1 calc R . .
C16 C 0.0496(3) 0.2538(3) -0.33649(15) 0.0640(7) Uani 1 1 d . . .
H16A H 0.0956 0.1790 -0.3512 0.096 Uiso 1 1 calc R . .
H16B H 0.1015 0.2892 -0.3238 0.096 Uiso 1 1 calc R . .
H16C H 0.0123 0.2997 -0.3736 0.096 Uiso 1 1 calc R . .
C17 C 0.0093(3) 0.1712(3) -0.21512(14) 0.0646(7) Uani 1 1 d . . .
H17A H 0.0553 0.0961 -0.2292 0.097 Uiso 1 1 calc R . .
H17B H -0.0531 0.1655 -0.1769 0.097 Uiso 1 1 calc R . .
H17C H 0.0606 0.2062 -0.2013 0.097 Uiso 1 1 calc R . .
C21 C -0.26414(16) -0.11456(18) -0.21502(11) 0.0372(4) Uani 1 1 d . . .
N21 N -0.28229(14) -0.09720(16) -0.28042(10) 0.0401(4) Uani 1 1 d . . .
N22 N -0.32706(15) -0.18327(16) -0.18008(10) 0.0434(4) Uani 1 1 d . . .
C22 C -0.35555(19) -0.1582(2) -0.28643(13) 0.0492(6) Uani 1 1 d . . .
H22A H -0.3816 -0.1624 -0.3267 0.059 Uiso 1 1 calc R . .
C23 C -0.3830(2) -0.2100(2) -0.22570(14) 0.0524(6) Uani 1 1 d . . .
H23A H -0.4320 -0.2568 -0.2155 0.063 Uiso 1 1 calc R . .
C24 C -0.3330(2) -0.2282(2) -0.10545(13) 0.0528(6) Uani 1 1 d . . .
C25 C -0.2097(2) -0.3069(3) -0.09609(16) 0.0680(8) Uani 1 1 d . . .
H25A H -0.1537 -0.2642 -0.1066 0.102 Uiso 1 1 calc R . .
H25B H -0.1850 -0.3673 -0.1267 0.102 Uiso 1 1 calc R . .
H25C H -0.2124 -0.3391 -0.0490 0.102 Uiso 1 1 calc R . .
C26 C -0.3772(3) -0.1308(3) -0.05916(15) 0.0706(8) Uani 1 1 d . . .
H26A H -0.3223 -0.0868 -0.0691 0.106 Uiso 1 1 calc R . .
H26B H -0.3825 -0.1607 -0.0116 0.106 Uiso 1 1 calc R . .
H26C H -0.4548 -0.0827 -0.0672 0.106 Uiso 1 1 calc R . .
C27 C -0.4197(3) -0.2973(3) -0.08893(18) 0.0803(10) Uani 1 1 d . . .
H27A H -0.3917 -0.3602 -0.1179 0.120 Uiso 1 1 calc R . .
H27B H -0.4973 -0.2493 -0.0972 0.120 Uiso 1 1 calc R . .
H27C H -0.4253 -0.3261 -0.0412 0.120 Uiso 1 1 calc R . .
N31 N -0.12933(16) -0.11004(16) -0.39299(9) 0.0407(4) Uani 1 1 d . . .
C31 C -0.04575(19) -0.21009(19) -0.38182(11) 0.0389(5) Uani 1 1 d . . .
N32 N 0.02848(17) -0.23795(18) -0.44261(9) 0.0464(4) Uani 1 1 d . . .
C32 C -0.1063(2) -0.0758(2) -0.46221(12) 0.0520(6) Uani 1 1 d . . .
H32A H -0.1509 -0.0092 -0.4842 0.062 Uiso 1 1 calc R . .
C33 C -0.0104(2) -0.1530(2) -0.49216(12) 0.0543(6) Uani 1 1 d . . .
H33A H 0.0246 -0.1501 -0.5387 0.065 Uiso 1 1 calc R . .
C34 C 0.1362(2) -0.3415(2) -0.45544(13) 0.0570(6) Uani 1 1 d . . .
C35 C 0.0966(3) -0.4465(3) -0.4399(2) 0.0850(10) Uani 1 1 d . . .
H35A H 0.0601 -0.4514 -0.3920 0.127 Uiso 1 1 calc R . .
H35B H 0.1647 -0.5131 -0.4492 0.127 Uiso 1 1 calc R . .
H35C H 0.0396 -0.4420 -0.4684 0.127 Uiso 1 1 calc R . .
C36 C 0.1942(3) -0.3316(4) -0.53156(16) 0.0908(11) Uani 1 1 d . . .
H36A H 0.1389 -0.3308 -0.5604 0.136 Uiso 1 1 calc R . .
H36B H 0.2651 -0.3958 -0.5408 0.136 Uiso 1 1 calc R . .
H36C H 0.2151 -0.2620 -0.5414 0.136 Uiso 1 1 calc R . .
C37 C 0.2253(2) -0.3418(3) -0.41243(16) 0.0712(8) Uani 1 1 d . . .
H37A H 0.1911 -0.3480 -0.3642 0.107 Uiso 1 1 calc R . .
H37B H 0.2457 -0.2720 -0.4232 0.107 Uiso 1 1 calc R . .
H37C H 0.2962 -0.4058 -0.4224 0.107 Uiso 1 1 calc R . .
C41 C 0.25049(17) -0.36937(17) -0.20863(11) 0.0361(4) Uani 1 1 d . . .
F41 F 0.07278(11) -0.41805(12) -0.17930(7) 0.0492(3) Uani 1 1 d . . .
C42 C 0.18842(18) -0.44507(19) -0.20978(11) 0.0399(5) Uani 1 1 d . . .
F42 F 0.16703(16) -0.61206(14) -0.23947(10) 0.0758(5) Uani 1 1 d . . .
F43 F 0.39845(18) -0.67445(14) -0.30428(11) 0.0878(6) Uani 1 1 d . . .
C43 C 0.2345(2) -0.5453(2) -0.24076(14) 0.0512(6) Uani 1 1 d . . .
F44 F 0.53342(13) -0.54031(15) -0.30278(10) 0.0792(5) Uani 1 1 d . . .
C44 C 0.3508(2) -0.5771(2) -0.27310(14) 0.0568(6) Uani 1 1 d . . .
C45 C 0.4176(2) -0.5084(2) -0.27264(14) 0.0519(6) Uani 1 1 d . . .
F45 F 0.44429(11) -0.34991(12) -0.24082(9) 0.0605(4) Uani 1 1 d . . .
C46 C 0.36866(18) -0.40903(19) -0.24054(12) 0.0433(5) Uani 1 1 d . . .
C51 C 0.11407(18) -0.24930(19) -0.09913(11) 0.0395(5) Uani 1 1 d . . .
F52 F 0.02060(12) -0.05129(11) -0.11056(7) 0.0498(3) Uani 1 1 d . . .
C52 C 0.0317(2) -0.15130(19) -0.07266(12) 0.0434(5) Uani 1 1 d . . .
F53 F -0.12275(15) -0.04919(15) 0.00946(9) 0.0757(5) Uani 1 1 d . . .
C53 C -0.0433(2) -0.1476(2) -0.01056(13) 0.0544(6) Uani 1 1 d . . .
F54 F -0.11356(17) -0.24546(19) 0.09050(8) 0.0885(6) Uani 1 1 d . . .
C54 C -0.0382(2) -0.2458(3) 0.03048(12) 0.0607(7) Uani 1 1 d . . .
F55 F 0.05196(19) -0.44123(17) 0.04949(9) 0.0887(6) Uani 1 1 d . . .
C55 C 0.0435(3) -0.3449(2) 0.00910(13) 0.0590(7) Uani 1 1 d . . .
F56 F 0.19917(14) -0.44656(13) -0.06909(8) 0.0651(4) Uani 1 1 d . . .
C56 C 0.1185(2) -0.3446(2) -0.05367(12) 0.0492(5) Uani 1 1 d . . .
C61 C 0.25983(17) -0.15628(18) -0.19691(12) 0.0406(5) Uani 1 1 d . . .
F61 F 0.26460(13) -0.13069(14) -0.08206(9) 0.0654(4) Uani 1 1 d . . .
C62 C 0.2858(2) -0.1003(2) -0.14969(15) 0.0519(6) Uani 1 1 d . . .
F63 F 0.4177(2) 0.10080(18) -0.25422(17) 0.1266(10) Uani 1 1 d . . .
C63 C 0.3359(2) -0.0135(2) -0.1679(2) 0.0706(9) Uani 1 1 d . . .
F64 F 0.37790(17) -0.00777(19) -0.35203(12) 0.1021(7) Uani 1 1 d . . .
C64 C 0.3653(3) 0.0187(2) -0.2356(2) 0.0810(11) Uani 1 1 d . . .
C65 C 0.3461(2) -0.0362(3) -0.28512(19) 0.0707(9) Uani 1 1 d . . .
C66 C 0.29546(18) -0.1210(2) -0.26470(14) 0.0490(6) Uani 1 1 d . . .
F66 F 0.28060(12) -0.17387(14) -0.31557(7) 0.0569(4) Uani 1 1 d . . .
F67 F 0.35802(17) 0.03700(17) -0.11935(14) 0.1052(8) Uani 1 1 d . . .
C101 C 0.6973(8) -0.2261(8) -0.5106(4) 0.188(4) Uani 1 1 d . . .
H10C H 0.7483 -0.1856 -0.5345 0.225 Uiso 1 1 calc R . .
C102 C 0.7195(6) -0.2852(7) -0.4531(4) 0.163(3) Uani 1 1 d . . .
H10B H 0.7862 -0.2867 -0.4357 0.195 Uiso 1 1 calc R . .
C103 C 0.6454(5) -0.3458(5) -0.4174(3) 0.1301(18) Uani 1 1 d . . .
H10A H 0.6596 -0.3862 -0.3753 0.156 Uiso 1 1 calc R . .
C104 C 0.5559(5) -0.3457(8) -0.4436(4) 0.207(4) Uani 1 1 d . . .
H10D H 0.5071 -0.3890 -0.4206 0.248 Uiso 1 1 calc R . .
C105 C 0.5313(8) -0.2857(11) -0.5021(6) 0.324(9) Uani 1 1 d . . .
H10F H 0.4660 -0.2868 -0.5200 0.389 Uiso 1 1 calc R . .
C106 C 0.6015(10) -0.2230(10) -0.5356(5) 0.265(6) Uani 1 1 d . . .
H10E H 0.5834 -0.1779 -0.5759 0.318 Uiso 1 1 calc R . .
C201 C 0.4824(4) -0.6566(6) -0.1139(2) 0.1148(17) Uani 1 1 d . . .
H20D H 0.4101 -0.6331 -0.1300 0.138 Uiso 1 1 calc R . .
C202 C 0.5534(6) -0.7744(5) -0.1118(2) 0.121(2) Uani 1 1 d . . .
H20F H 0.5308 -0.8301 -0.1275 0.145 Uiso 1 1 calc R . .
C203 C 0.6572(4) -0.8010(3) -0.0853(2) 0.0996(13) Uani 1 1 d . . .
H20E H 0.7062 -0.8767 -0.0829 0.119 Uiso 1 1 calc R . .
C204 C 0.6887(4) -0.7215(4) -0.0632(2) 0.0908(11) Uani 1 1 d . . .
H20B H 0.7579 -0.7421 -0.0441 0.109 Uiso 1 1 calc R . .
C205 C 0.6232(4) -0.6137(4) -0.0680(2) 0.0949(11) Uani 1 1 d . . .
H20C H 0.6491 -0.5588 -0.0541 0.114 Uiso 1 1 calc R . .
C206 C 0.5223(4) -0.5810(4) -0.0920(2) 0.0994(12) Uani 1 1 d . . .
H20A H 0.4777 -0.5038 -0.0939 0.119 Uiso 1 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'
F F 0.0171 0.0103 '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'
In In -0.7276 1.3100 '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
B2 In S2 121.10(6) . . ?
B2 In S3 120.43(6) . . ?
S2 In S3 96.307(17) . . ?
B2 In S1 120.85(6) . . ?
S2 In S1 94.803(17) . . ?
S3 In S1 97.288(18) . . ?
C11 S1 In 100.26(7) . . ?
C21 S2 In 100.92(7) . . ?
C31 S3 In 99.75(7) . . ?
H1 B1 N31 105.0(13) . . ?
H1 B1 N21 107.1(13) . . ?
N31 B1 N21 112.76(19) . . ?
H1 B1 N11 106.9(13) . . ?
N31 B1 N11 112.94(18) . . ?
N21 B1 N11 111.59(19) . . ?
C51 B2 C61 116.06(18) . . ?
C51 B2 C41 115.84(18) . . ?
C61 B2 C41 116.02(18) . . ?
C51 B2 In 101.30(13) . . ?
C61 B2 In 101.81(13) . . ?
C41 B2 In 102.09(13) . . ?
N11 C11 N12 108.60(18) . . ?
N11 C11 S1 125.38(16) . . ?
N12 C11 S1 126.00(16) . . ?
C11 N11 C12 107.49(18) . . ?
C11 N11 B1 133.73(18) . . ?
C12 N11 B1 118.36(18) . . ?
C11 N12 C13 107.74(19) . . ?
C11 N12 C14 128.53(18) . . ?
C13 N12 C14 123.6(2) . . ?
C13 C12 N11 108.7(2) . . ?
C12 C13 N12 107.4(2) . . ?
N12 C14 C16 110.0(2) . . ?
N12 C14 C17 108.7(2) . . ?
C16 C14 C17 111.3(2) . . ?
N12 C14 C15 109.1(2) . . ?
C16 C14 C15 108.6(2) . . ?
C17 C14 C15 109.2(2) . . ?
N21 C21 N22 108.10(18) . . ?
N21 C21 S2 126.38(16) . . ?
N22 C21 S2 125.51(17) . . ?
C21 N21 C22 107.67(19) . . ?
C21 N21 B1 133.21(18) . . ?
C22 N21 B1 119.02(19) . . ?
C21 N22 C23 107.61(19) . . ?
C21 N22 C24 127.64(19) . . ?
C23 N22 C24 124.71(19) . . ?
C23 C22 N21 108.5(2) . . ?
C22 C23 N22 108.1(2) . . ?
N22 C24 C26 110.4(2) . . ?
N22 C24 C25 108.1(2) . . ?
C26 C24 C25 112.3(3) . . ?
N22 C24 C27 108.3(2) . . ?
C26 C24 C27 108.9(2) . . ?
C25 C24 C27 108.6(2) . . ?
C31 N31 C32 107.47(19) . . ?
C31 N31 B1 133.34(18) . . ?
C32 N31 B1 119.11(19) . . ?
N31 C31 N32 108.15(19) . . ?
N31 C31 S3 126.06(17) . . ?
N32 C31 S3 125.77(18) . . ?
C31 N32 C33 107.9(2) . . ?
C31 N32 C34 127.4(2) . . ?
C33 N32 C34 124.7(2) . . ?
C33 C32 N31 108.6(2) . . ?
C32 C33 N32 107.9(2) . . ?
N32 C34 C35 108.9(2) . . ?
N32 C34 C37 109.3(2) . . ?
C35 C34 C37 112.7(3) . . ?
N32 C34 C36 107.8(2) . . ?
C35 C34 C36 110.4(3) . . ?
C37 C34 C36 107.7(3) . . ?
C46 C41 C42 112.2(2) . . ?
C46 C41 B2 125.54(19) . . ?
C42 C41 B2 122.13(18) . . ?
F41 C42 C43 116.4(2) . . ?
F41 C42 C41 118.5(2) . . ?
C43 C42 C41 125.1(2) . . ?
F42 C43 C44 120.1(2) . . ?
F42 C43 C42 120.6(2) . . ?
C44 C43 C42 119.3(2) . . ?
F43 C44 C45 120.5(2) . . ?
F43 C44 C43 120.8(3) . . ?
C45 C44 C43 118.8(2) . . ?
F44 C45 C44 119.3(2) . . ?
F44 C45 C46 120.3(2) . . ?
C44 C45 C46 120.3(2) . . ?
F45 C46 C45 115.3(2) . . ?
F45 C46 C41 120.5(2) . . ?
C45 C46 C41 124.2(2) . . ?
C56 C51 C52 112.6(2) . . ?
C56 C51 B2 126.3(2) . . ?
C52 C51 B2 120.94(19) . . ?
F52 C52 C53 116.1(2) . . ?
F52 C52 C51 119.0(2) . . ?
C53 C52 C51 124.9(2) . . ?
F53 C53 C54 120.0(2) . . ?
F53 C53 C52 120.5(2) . . ?
C54 C53 C52 119.5(2) . . ?
F54 C54 C55 120.2(3) . . ?
F54 C54 C53 120.8(3) . . ?
C55 C54 C53 119.0(2) . . ?
F55 C55 C54 119.8(2) . . ?
F55 C55 C56 120.6(3) . . ?
C54 C55 C56 119.6(2) . . ?
F56 C56 C55 115.0(2) . . ?
F56 C56 C51 120.7(2) . . ?
C55 C56 C51 124.2(2) . . ?
C66 C61 C62 113.4(2) . . ?
C66 C61 B2 121.7(2) . . ?
C62 C61 B2 124.7(2) . . ?
F61 C62 C63 115.9(3) . . ?
F61 C62 C61 120.5(2) . . ?
C63 C62 C61 123.6(3) . . ?
F67 C63 C64 120.2(3) . . ?
F67 C63 C62 120.2(3) . . ?
C64 C63 C62 119.6(3) . . ?
F63 C64 C63 120.2(4) . . ?
F63 C64 C65 119.8(4) . . ?
C63 C64 C65 119.9(3) . . ?
F64 C65 C66 120.8(3) . . ?
F64 C65 C64 120.6(3) . . ?
C66 C65 C64 118.6(3) . . ?
F66 C66 C65 116.3(3) . . ?
F66 C66 C61 118.8(2) . . ?
C65 C66 C61 124.9(3) . . ?
C102 C101 C106 120.2(7) . . ?
C101 C102 C103 120.5(7) . . ?
C104 C103 C102 118.6(7) . . ?
C103 C104 C105 121.9(7) . . ?
C104 C105 C106 119.4(9) . . ?
C101 C106 C105 119.3(9) . . ?
C206 C201 C202 118.4(4) . . ?
C203 C202 C201 116.3(4) . . ?
C204 C203 C202 121.5(4) . . ?
C205 C204 C203 120.5(4) . . ?
C204 C205 C206 122.0(4) . . ?
C205 C206 C201 121.2(4) . . ?
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
In B2 2.374(2) . ?
In S2 2.5488(5) . ?
In S3 2.5709(5) . ?
In S1 2.5856(5) . ?
S1 C11 1.738(2) . ?
S2 C21 1.729(2) . ?
S3 C31 1.727(2) . ?
B1 H1 1.181(16) . ?
B1 N31 1.552(3) . ?
B1 N21 1.554(3) . ?
B1 N11 1.562(3) . ?
B2 C51 1.622(3) . ?
B2 C61 1.624(3) . ?
B2 C41 1.624(3) . ?
C11 N11 1.351(3) . ?
C11 N12 1.357(3) . ?
N11 C12 1.384(3) . ?
N12 C13 1.391(3) . ?
N12 C14 1.512(3) . ?
C12 C13 1.338(4) . ?
C14 C16 1.526(4) . ?
C14 C17 1.526(4) . ?
C14 C15 1.530(4) . ?
C21 N21 1.349(3) . ?
C21 N22 1.361(3) . ?
N21 C22 1.381(3) . ?
N22 C23 1.379(3) . ?
N22 C24 1.517(3) . ?
C22 C23 1.327(4) . ?
C24 C26 1.521(4) . ?
C24 C25 1.530(4) . ?
C24 C27 1.530(4) . ?
N31 C31 1.354(3) . ?
N31 C32 1.390(3) . ?
C31 N32 1.365(3) . ?
N32 C33 1.383(3) . ?
N32 C34 1.515(3) . ?
C32 C33 1.333(4) . ?
C34 C35 1.516(4) . ?
C34 C37 1.517(4) . ?
C34 C36 1.545(4) . ?
C41 C46 1.395(3) . ?
C41 C42 1.397(3) . ?
F41 C42 1.357(2) . ?
C42 C43 1.373(3) . ?
F42 C43 1.344(3) . ?
F43 C44 1.345(3) . ?
C43 C44 1.374(4) . ?
F44 C45 1.356(3) . ?
C44 C45 1.366(4) . ?
C45 C46 1.376(3) . ?
F45 C46 1.355(3) . ?
C51 C56 1.391(3) . ?
C51 C52 1.393(3) . ?
F52 C52 1.354(3) . ?
C52 C53 1.374(3) . ?
F53 C53 1.344(3) . ?
C53 C54 1.372(4) . ?
F54 C54 1.348(3) . ?
C54 C55 1.367(4) . ?
F55 C55 1.343(3) . ?
C55 C56 1.388(4) . ?
F56 C56 1.359(3) . ?
C61 C66 1.391(3) . ?
C61 C62 1.394(3) . ?
F61 C62 1.348(3) . ?
C62 C63 1.384(4) . ?
F63 C64 1.352(3) . ?
C63 F67 1.346(4) . ?
C63 C64 1.364(5) . ?
F64 C65 1.345(4) . ?
C64 C65 1.379(5) . ?
C65 C66 1.371(4) . ?
C66 F66 1.361(3) . ?
C101 C102 1.308(11) . ?
C101 C106 1.347(12) . ?
C102 C103 1.386(8) . ?
C103 C104 1.301(8) . ?
C104 C105 1.335(9) . ?
C105 C106 1.359(10) . ?
C201 C206 1.354(7) . ?
C201 C202 1.445(7) . ?
C202 C203 1.391(7) . ?
C203 C204 1.334(6) . ?
C204 C205 1.325(6) . ?
C205 C206 1.327(6) . ?
