#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/55/7015553.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_7015553
loop_
_publ_author_name
'López-Gómez, María J'
'Connelly, Neil G.'
'Haddow, Mairi F.'
'Hamilton, Alex'
'Lusi, Matteo'
'Baisch, Ulrich'
'Orpen, A. Guy'
_publ_section_title
;
 Potassium S2N-heteroscorpionates: structure and iridaboratrane
 formation.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4647
_journal_page_last               4659
_journal_paper_doi               10.1039/c0dt01718c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C11 H14 B K N6 S2, 0.5(C H4 O)'
_chemical_formula_sum            'C11.5 H16 B K N6 O0.5 S2'
_chemical_formula_weight         360.33
_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                113.484(1)
_cell_angle_beta                 100.682(1)
_cell_angle_gamma                94.266(1)
_cell_formula_units_Z            4
_cell_length_a                   10.8712(2)
_cell_length_b                   12.5318(3)
_cell_length_c                   13.7319(3)
_cell_measurement_temperature    120(2)
_cell_volume                     1663.12(6)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics    'Bruker ShelXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker-Nonius Roper CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35085
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.722
_refine_diff_density_min         -1.229
_refine_diff_density_rms         0.293
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         7636
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0432
_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)+(0.0666P)²+0.9321P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1313
_reflns_number_gt                5827
_reflns_number_total             7636
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01718c.txt
_cod_data_source_block           2
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C11.50 H16 B K N6 O0.50 S2'
_cod_database_code               7015553
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
B1 B 1.19016(19) 0.6307(2) 0.44081(17) 0.0131(4) Uani 1 1 d . . .
H1B H 1.1533 0.5717 0.4641 0.016 Uiso 1 1 calc R . .
B2 B 0.68131(19) 0.1318(2) -0.05329(17) 0.0126(4) Uani 1 1 d . . .
H2B H 0.6450 0.0716 -0.0312 0.015 Uiso 1 1 calc R . .
C1 C 1.03705(18) 0.77304(18) 0.51865(16) 0.0147(4) Uani 1 1 d . . .
C2 C 1.23673(19) 0.86112(18) 0.55477(17) 0.0191(4) Uani 1 1 d . . .
H2 H 1.3247 0.8726 0.5569 0.023 Uiso 1 1 calc R . .
C3 C 1.1701(2) 0.9464(2) 0.60061(18) 0.0228(5) Uani 1 1 d . . .
H3 H 1.2020 1.0282 0.6413 0.027 Uiso 1 1 calc R . .
C4 C 0.9420(2) 0.9495(2) 0.6163(2) 0.0280(5) Uani 1 1 d . . .
H4A H 0.8613 0.9064 0.5645 0.042 Uiso 1 1 calc R . .
H4B H 0.9543 1.0306 0.6230 0.042 Uiso 1 1 calc R . .
H4C H 0.9408 0.9505 0.6878 0.042 Uiso 1 1 calc R . .
C5 C 1.41226(17) 0.64116(17) 0.55542(16) 0.0135(4) Uani 1 1 d . . .
C6 C 1.41371(18) 0.65361(18) 0.39800(16) 0.0167(4) Uani 1 1 d . . .
H6 H 1.3855 0.6571 0.3297 0.020 Uiso 1 1 calc R . .
C7 C 1.53553(19) 0.65878(18) 0.44682(17) 0.0177(4) Uani 1 1 d . . .
H7 H 1.6083 0.6663 0.4195 0.021 Uiso 1 1 calc R . .
C8 C 1.64498(19) 0.6577(2) 0.62521(18) 0.0222(5) Uani 1 1 d . . .
H8A H 1.6621 0.7355 0.6871 0.033 Uiso 1 1 calc R . .
H8B H 1.7184 0.6459 0.5924 0.033 Uiso 1 1 calc R . .
H8C H 1.6293 0.5964 0.6508 0.033 Uiso 1 1 calc R . .
C9 C 1.1309(2) 0.6573(2) 0.25907(17) 0.0225(5) Uani 1 1 d . . .
H9 H 1.1443 0.7411 0.2890 0.027 Uiso 1 1 calc R . .
C10 C 1.0994(2) 0.5821(2) 0.14928(18) 0.0242(5) Uani 1 1 d . . .
H10 H 1.0869 0.6024 0.0889 0.029 Uiso 1 1 calc R . .
C11 C 1.08991(19) 0.46956(19) 0.14730(17) 0.0195(4) Uani 1 1 d . . .
H11 H 1.0686 0.3985 0.0823 0.023 Uiso 1 1 calc R . .
C12 C 0.52197(18) 0.26891(18) 0.01983(16) 0.0145(4) Uani 1 1 d . . .
C13 C 0.7203(2) 0.36257(18) 0.06531(17) 0.0198(4) Uani 1 1 d . . .
H13 H 0.8090 0.3773 0.0714 0.024 Uiso 1 1 calc R . .
C14 C 0.6484(2) 0.4439(2) 0.10926(18) 0.0239(5) Uani 1 1 d . . .
H14 H 0.6771 0.5259 0.1523 0.029 Uiso 1 1 calc R . .
C15 C 0.4181(2) 0.4399(2) 0.1150(2) 0.0298(5) Uani 1 1 d . . .
H15A H 0.3409 0.4014 0.0567 0.045 Uiso 1 1 calc R . .
H15B H 0.4339 0.5240 0.1311 0.045 Uiso 1 1 calc R . .
H15C H 0.4073 0.4310 0.1808 0.045 Uiso 1 1 calc R . .
C16 C 0.90232(17) 0.14195(17) 0.06254(15) 0.0130(4) Uani 1 1 d . . .
C17 C 0.90497(18) 0.15364(18) -0.09533(16) 0.0159(4) Uani 1 1 d . . .
H17 H 0.8773 0.1574 -0.1635 0.019 Uiso 1 1 calc R . .
C18 C 1.02617(19) 0.15525(18) -0.04736(17) 0.0168(4) Uani 1 1 d . . .
H18 H 1.0990 0.1602 -0.0754 0.020 Uiso 1 1 calc R . .
C19 C 1.13484(18) 0.1536(2) 0.13094(18) 0.0209(4) Uani 1 1 d . . .
H19A H 1.1519 0.2306 0.1938 0.031 Uiso 1 1 calc R . .
H19B H 1.2084 0.1426 0.0982 0.031 Uiso 1 1 calc R . .
H19C H 1.1189 0.0911 0.1551 0.031 Uiso 1 1 calc R . .
C20 C 0.5981(2) 0.1564(2) -0.23410(18) 0.0254(5) Uani 1 1 d . . .
H20 H 0.5915 0.2378 -0.2036 0.031 Uiso 1 1 calc R . .
C21 C 0.5745(2) 0.0834(2) -0.34381(18) 0.0295(5) Uani 1 1 d . . .
H21 H 0.5487 0.1031 -0.4037 0.035 Uiso 1 1 calc R . .
C22 C 0.5970(2) -0.02610(19) -0.34703(17) 0.0196(4) Uani 1 1 d . . .
H22 H 0.5887 -0.0952 -0.4124 0.024 Uiso 1 1 calc R . .
K1 K 0.92944(4) 0.39924(4) 0.34096(4) 0.01779(12) Uani 1 1 d . . .
K2 K 0.43785(4) -0.10338(4) -0.16422(4) 0.01734(12) Uani 1 1 d . . .
N1 N 1.15524(15) 0.75335(15) 0.50369(13) 0.0145(3) Uani 1 1 d . . .
N2 N 1.04575(17) 0.89152(16) 0.57692(14) 0.0193(4) Uani 1 1 d . . .
N3 N 1.33692(15) 0.64233(14) 0.46509(13) 0.0135(3) Uani 1 1 d . . .
N4 N 1.53352(15) 0.65093(15) 0.54391(14) 0.0154(3) Uani 1 1 d . . .
N5 N 1.13943(14) 0.59124(14) 0.31671(13) 0.0130(3) Uani 1 1 d . . .
N6 N 1.11445(16) 0.47385(15) 0.24771(14) 0.0177(4) Uani 1 1 d . . .
N7 N 0.64196(15) 0.25328(14) 0.00944(13) 0.0138(3) Uani 1 1 d . . .
N8 N 0.52506(17) 0.38576(16) 0.07993(14) 0.0192(4) Uani 1 1 d . . .
N9 N 0.82802(14) 0.14552(14) -0.02720(13) 0.0130(3) Uani 1 1 d . . .
N10 N 1.02347(15) 0.14839(15) 0.05003(13) 0.0149(3) Uani 1 1 d . . .
N11 N 0.63243(14) 0.09272(14) -0.17737(13) 0.0125(3) Uani 1 1 d . . .
N12 N 0.63160(16) -0.02146(15) -0.24690(14) 0.0172(4) Uani 1 1 d . . .
S1 S 0.90363(5) 0.67097(5) 0.47582(4) 0.01879(13) Uani 1 1 d . . .
S2 S 1.36789(4) 0.63025(5) 0.66427(4) 0.01594(13) Uani 1 1 d . . .
S3 S 0.39010(4) 0.16276(5) -0.03057(4) 0.01846(13) Uani 1 1 d . . .
S4 S 0.85776(4) 0.13128(5) 0.17110(4) 0.01574(13) Uani 1 1 d . . .
C23 C 0.8275(2) 0.7270(2) 0.2171(2) 0.0394(6) Uani 1 1 d . . .
H23A H 0.8812 0.8004 0.2314 0.059 Uiso 1 1 calc R . .
H23B H 0.8243 0.6684 0.1431 0.059 Uiso 1 1 calc R . .
H23C H 0.8628 0.6970 0.2703 0.059 Uiso 1 1 calc R . .
O1 O 0.70431(19) 0.74883(19) 0.22622(18) 0.0470(5) Uani 1 1 d . . .
H1A H 0.6766 0.7803 0.1846 0.070 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
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
N5 B1 N1 109.25(16) . . ?
N5 B1 N3 108.28(15) . . ?
N1 B1 N3 108.38(15) . . ?
N5 B1 K1 70.39(9) . . ?
N1 B1 K1 112.87(11) . . ?
N3 B1 K1 136.55(13) . . ?
N5 B1 H1B 110.3 . . ?
N1 B1 H1B 110.3 . . ?
N3 B1 H1B 110.3 . . ?
N11 B2 N9 108.31(15) . . ?
N11 B2 N7 109.17(16) . . ?
N9 B2 N7 109.10(15) . . ?
N11 B2 K2 68.43(9) . . ?
N9 B2 K2 134.66(13) . . ?
N7 B2 K2 114.55(11) . . ?
N11 B2 H2B 110.1 . . ?
N9 B2 H2B 110.1 . . ?
N7 B2 H2B 110.1 . . ?
N1 C1 N2 106.77(17) . . ?
N1 C1 S1 127.42(16) . . ?
N2 C1 S1 125.80(15) . . ?
N1 C1 K1 85.26(11) . 2_766 ?
N2 C1 K1 118.09(12) . 2_766 ?
S1 C1 K1 70.56(7) . 2_766 ?
C3 C2 N1 108.65(18) . . ?
C3 C2 H2 125.7 . . ?
N1 C2 H2 125.7 . . ?
C2 C3 N2 106.63(19) . . ?
C2 C3 H3 126.7 . . ?
N2 C3 H3 126.7 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N4 C5 N3 106.84(16) . . ?
N4 C5 S2 125.10(15) . . ?
N3 C5 S2 128.06(14) . . ?
C7 C6 N3 108.19(18) . . ?
C7 C6 H6 125.9 . . ?
N3 C6 H6 125.9 . . ?
C6 C7 N4 106.67(17) . . ?
C6 C7 H7 126.7 . . ?
N4 C7 H7 126.7 . . ?
N4 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N5 C9 C10 108.21(19) . . ?
N5 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
C9 C10 C11 104.25(19) . . ?
C9 C10 H10 127.9 . . ?
C11 C10 H10 127.9 . . ?
N6 C11 C10 111.79(19) . . ?
N6 C11 H11 124.1 . . ?
C10 C11 H11 124.1 . . ?
N7 C12 N8 107.45(17) . . ?
N7 C12 S3 127.20(15) . . ?
N8 C12 S3 125.35(15) . . ?
N7 C12 K2 84.15(11) . 2_655 ?
N8 C12 K2 115.47(12) . 2_655 ?
S3 C12 K2 73.52(7) . 2_655 ?
C14 C13 N7 108.12(18) . . ?
C14 C13 H13 125.9 . . ?
N7 C13 H13 125.9 . . ?
C13 C14 N8 107.21(19) . . ?
C13 C14 H14 126.4 . . ?
N8 C14 H14 126.4 . . ?
N8 C15 H15A 109.5 . . ?
N8 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N8 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N10 C16 N9 106.65(16) . . ?
N10 C16 S4 124.96(15) . . ?
N9 C16 S4 128.39(14) . . ?
C18 C17 N9 108.04(17) . . ?
C18 C17 H17 126.0 . . ?
N9 C17 H17 126.0 . . ?
C17 C18 N10 106.74(17) . . ?
C17 C18 H18 126.6 . . ?
N10 C18 H18 126.6 . . ?
N10 C19 H19A 109.5 . . ?
N10 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N10 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N11 C20 C21 108.3(2) . . ?
N11 C20 H20 125.8 . . ?
C21 C20 H20 125.8 . . ?
C20 C21 C22 104.32(19) . . ?
C20 C21 H21 127.8 . . ?
C22 C21 H21 127.8 . . ?
N12 C22 C21 111.51(19) . . ?
N12 C22 H22 124.2 . . ?
C21 C22 H22 124.2 . . ?
N6 K1 S4 98.40(4) . . ?
N6 K1 S2 143.42(4) . 2_766 ?
S4 K1 S2 82.928(16) . 2_766 ?
N6 K1 S1 89.70(4) . . ?
S4 K1 S1 160.352(19) . . ?
S2 K1 S1 79.977(16) 2_766 . ?
N6 K1 S1 104.11(4) . 2_766 ?
S4 K1 S1 91.266(17) . 2_766 ?
S2 K1 S1 112.423(17) 2_766 2_766 ?
S1 K1 S1 104.148(17) . 2_766 ?
N6 K1 N5 23.82(4) . . ?
S4 K1 N5 122.16(3) . . ?
S2 K1 N5 136.14(3) 2_766 . ?
S1 K1 N5 66.65(3) . . ?
S1 K1 N5 103.02(3) 2_766 . ?
N6 K1 C1 127.17(5) . 2_766 ?
S4 K1 C1 71.44(4) . 2_766 ?
S2 K1 C1 88.15(3) 2_766 2_766 ?
S1 K1 C1 117.36(4) . 2_766 ?
S1 K1 C1 29.36(3) 2_766 2_766 ?
N5 K1 C1 131.81(4) . 2_766 ?
N6 K1 B1 44.96(5) . . ?
S4 K1 B1 138.02(4) . . ?
S2 K1 B1 137.85(4) 2_766 . ?
S1 K1 B1 57.90(4) . . ?
S1 K1 B1 81.92(4) 2_766 . ?
N5 K1 B1 25.79(4) . . ?
C1 K1 B1 111.17(5) 2_766 . ?
N12 K2 S2 99.90(4) . 1_444 ?
N12 K2 S4 144.69(4) . 2_655 ?
S2 K2 S4 83.457(16) 1_444 2_655 ?
N12 K2 N11 25.22(4) . . ?
S2 K2 N11 124.71(3) 1_444 . ?
S4 K2 N11 133.29(3) 2_655 . ?
N12 K2 S3 91.87(4) . . ?
S2 K2 S3 156.808(19) 1_444 . ?
S4 K2 S3 75.538(16) 2_655 . ?
N11 K2 S3 67.08(3) . . ?
N12 K2 S3 101.83(4) . 2_655 ?
S2 K2 S3 94.150(17) 1_444 2_655 ?
S4 K2 S3 113.035(17) 2_655 2_655 ?
N11 K2 S3 102.08(3) . 2_655 ?
S3 K2 S3 102.965(16) . 2_655 ?
N12 K2 C12 125.01(5) . 2_655 ?
S2 K2 C12 73.32(4) 1_444 2_655 ?
S4 K2 C12 89.81(3) 2_655 2_655 ?
N11 K2 C12 131.03(5) . 2_655 ?
S3 K2 C12 115.72(4) . 2_655 ?
S3 K2 C12 29.39(3) 2_655 2_655 ?
N12 K2 B2 45.82(5) . . ?
S2 K2 B2 141.29(4) 1_444 . ?
S4 K2 B2 134.24(4) 2_655 . ?
N11 K2 B2 26.63(4) . . ?
S3 K2 B2 58.70(4) . . ?
S3 K2 B2 79.76(4) 2_655 . ?
C12 K2 B2 109.00(5) 2_655 . ?
C1 N1 C2 108.26(17) . . ?
C1 N1 B1 124.85(16) . . ?
C2 N1 B1 126.89(16) . . ?
C1 N2 C3 109.68(17) . . ?
C1 N2 C4 124.66(18) . . ?
C3 N2 C4 125.44(19) . . ?
C5 N3 C6 108.36(16) . . ?
C5 N3 B1 125.44(16) . . ?
C6 N3 B1 126.20(16) . . ?
C5 N4 C7 109.95(16) . . ?
C5 N4 C8 124.59(17) . . ?
C7 N4 C8 125.40(17) . . ?
C9 N5 N6 110.39(16) . . ?
C9 N5 B1 129.05(17) . . ?
N6 N5 B1 119.86(16) . . ?
C9 N5 K1 133.53(13) . . ?
N6 N5 K1 57.68(9) . . ?
B1 N5 K1 83.83(10) . . ?
C11 N6 N5 105.36(16) . . ?
C11 N6 K1 124.16(13) . . ?
N5 N6 K1 98.50(10) . . ?
C12 N7 C13 108.12(17) . . ?
C12 N7 B2 124.48(16) . . ?
C13 N7 B2 127.40(16) . . ?
C12 N8 C14 109.10(17) . . ?
C12 N8 C15 125.58(19) . . ?
C14 N8 C15 125.17(19) . . ?
C16 N9 C17 108.53(15) . . ?
C16 N9 B2 125.39(16) . . ?
C17 N9 B2 125.88(16) . . ?
C16 N10 C18 110.04(16) . . ?
C16 N10 C19 124.69(17) . . ?
C18 N10 C19 125.19(16) . . ?
C20 N11 N12 110.42(16) . . ?
C20 N11 B2 130.35(17) . . ?
N12 N11 B2 118.95(15) . . ?
C20 N11 K2 123.30(13) . . ?
N12 N11 K2 63.83(9) . . ?
B2 N11 K2 84.94(10) . . ?
C22 N12 N11 105.43(16) . . ?
C22 N12 K2 117.00(13) . . ?
N11 N12 K2 90.95(10) . . ?
C1 S1 K1 116.95(7) . . ?
C1 S1 K1 80.09(7) . 2_766 ?
K1 S1 K1 75.852(17) . 2_766 ?
C5 S2 K2 100.33(7) . 1_666 ?
C5 S2 K1 117.91(7) . 2_766 ?
K2 S2 K1 96.653(17) 1_666 2_766 ?
C12 S3 K2 115.07(7) . . ?
C12 S3 K2 77.10(7) . 2_655 ?
K2 S3 K2 77.035(16) . 2_655 ?
C16 S4 K1 99.66(7) . . ?
C16 S4 K2 117.48(7) . 2_655 ?
K1 S4 K2 96.955(17) . 2_655 ?
O1 C23 H23A 109.5 . . ?
O1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C23 O1 H1A 109.5 . . ?
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
B1 N5 1.547(3) . ?
B1 N1 1.550(3) . ?
B1 N3 1.552(2) . ?
B1 H1B 1.0000 . ?
B2 N11 1.545(3) . ?
B2 N9 1.549(2) . ?
B2 N7 1.559(3) . ?
B2 K2 3.432(2) . ?
B2 H2B 1.0000 . ?
C1 N1 1.363(2) . ?
C1 N2 1.363(3) . ?
C1 S1 1.701(2) . ?
C1 K1 3.418(2) 2_766 ?
C2 C3 1.346(3) . ?
C2 N1 1.392(3) . ?
C2 H2 0.9500 . ?
C3 N2 1.388(3) . ?
C3 H3 0.9500 . ?
C4 N2 1.458(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 N4 1.359(2) . ?
C5 N3 1.360(2) . ?
C5 S2 1.705(2) . ?
C6 C7 1.353(3) . ?
C6 N3 1.392(2) . ?
C6 H6 0.9500 . ?
C7 N4 1.379(3) . ?
C7 H7 0.9500 . ?
C8 N4 1.459(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N5 1.352(3) . ?
C9 C10 1.381(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.396(3) . ?
C10 H10 0.9500 . ?
C11 N6 1.333(3) . ?
C11 H11 0.9500 . ?
C12 N7 1.358(2) . ?
C12 N8 1.359(3) . ?
C12 S3 1.708(2) . ?
C12 K2 3.394(2) 2_655 ?
C13 C14 1.349(3) . ?
C13 N7 1.392(3) . ?
C13 H13 0.9500 . ?
C14 N8 1.383(3) . ?
C14 H14 0.9500 . ?
C15 N8 1.452(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 N10 1.360(2) . ?
C16 N9 1.361(2) . ?
C16 S4 1.7006(19) . ?
C17 C18 1.354(3) . ?
C17 N9 1.392(2) . ?
C17 H17 0.9500 . ?
C18 N10 1.379(3) . ?
C18 H18 0.9500 . ?
C19 N10 1.462(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N11 1.347(3) . ?
C20 C21 1.377(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.397(3) . ?
C21 H21 0.9500 . ?
C22 N12 1.333(3) . ?
C22 H22 0.9500 . ?
K1 N6 2.8615(17) . ?
K1 S4 3.1652(7) . ?
K1 S2 3.2101(6) 2_766 ?
K1 S1 3.2269(7) . ?
K1 S1 3.2720(7) 2_766 ?
K1 N5 3.3489(16) . ?
K1 C1 3.418(2) 2_766 ?
K2 N12 2.8764(17) . ?
K2 S2 3.1560(7) 1_444 ?
K2 S4 3.1863(6) 2_655 ?
K2 N11 3.2045(16) . ?
K2 S3 3.2394(7) . ?
K2 S3 3.3385(7) 2_655 ?
K2 C12 3.394(2) 2_655 ?
N5 N6 1.367(2) . ?
N11 N12 1.366(2) . ?
S1 K1 3.2721(7) 2_766 ?
S2 K2 3.1561(7) 1_666 ?
S2 K1 3.2101(6) 2_766 ?
S3 K2 3.3385(7) 2_655 ?
S4 K2 3.1863(6) 2_655 ?
C23 O1 1.404(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
O1 H1A 0.8400 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 -0.6(2) . . . . ?
N3 C6 C7 N4 -0.1(2) . . . . ?
N5 C9 C10 C11 0.2(2) . . . . ?
C9 C10 C11 N6 -0.4(3) . . . . ?
N7 C13 C14 N8 -0.6(2) . . . . ?
N9 C17 C18 N10 -0.1(2) . . . . ?
N11 C20 C21 C22 0.1(3) . . . . ?
C20 C21 C22 N12 0.2(3) . . . . ?
N5 B1 K1 N6 25.39(9) . . . . ?
N1 B1 K1 N6 128.67(15) . . . . ?
N3 B1 K1 N6 -70.81(17) . . . . ?
N5 B1 K1 S4 61.91(12) . . . . ?
N1 B1 K1 S4 165.19(9) . . . . ?
N3 B1 K1 S4 -34.3(2) . . . . ?
N5 B1 K1 S2 -100.56(10) . . . 2_766 ?
N1 B1 K1 S2 2.71(16) . . . 2_766 ?
N3 B1 K1 S2 163.24(14) . . . 2_766 ?
N5 B1 K1 S1 -102.87(10) . . . . ?
N1 B1 K1 S1 0.40(10) . . . . ?
N3 B1 K1 S1 160.93(19) . . . . ?
N5 B1 K1 S1 144.77(10) . . . 2_766 ?
N1 B1 K1 S1 -111.96(12) . . . 2_766 ?
N3 B1 K1 S1 48.57(17) . . . 2_766 ?
N1 B1 K1 N5 103.28(17) . . . . ?
N3 B1 K1 N5 -96.2(2) . . . . ?
N5 B1 K1 C1 147.33(10) . . . 2_766 ?
N1 B1 K1 C1 -109.40(12) . . . 2_766 ?
N3 B1 K1 C1 51.13(18) . . . 2_766 ?
N5 B1 K1 K1 -166.26(11) . . . 2_766 ?
N1 B1 K1 K1 -62.98(11) . . . 2_766 ?
N3 B1 K1 K1 97.54(18) . . . 2_766 ?
N11 B2 K2 N12 28.81(9) . . . . ?
N9 B2 K2 N12 -66.02(16) . . . . ?
N7 B2 K2 N12 130.79(15) . . . . ?
N11 B2 K2 S2 62.78(12) . . . 1_444 ?
N9 B2 K2 S2 -32.1(2) . . . 1_444 ?
N7 B2 K2 S2 164.77(9) . . . 1_444 ?
N11 B2 K2 S4 -101.13(10) . . . 2_655 ?
N9 B2 K2 S4 164.03(14) . . . 2_655 ?
N7 B2 K2 S4 0.85(15) . . . 2_655 ?
N9 B2 K2 N11 -94.83(19) . . . . ?
N7 B2 K2 N11 101.98(17) . . . . ?
N11 B2 K2 S3 -101.28(10) . . . . ?
N9 B2 K2 S3 163.88(19) . . . . ?
N7 B2 K2 S3 0.70(10) . . . . ?
N11 B2 K2 S3 146.59(10) . . . 2_655 ?
N9 B2 K2 S3 51.76(16) . . . 2_655 ?
N7 B2 K2 S3 -111.43(12) . . . 2_655 ?
N11 B2 K2 C12 149.58(10) . . . 2_655 ?
N9 B2 K2 C12 54.75(18) . . . 2_655 ?
N7 B2 K2 C12 -108.44(12) . . . 2_655 ?
N11 B2 K2 K2 -164.58(12) . . . 2_655 ?
N9 B2 K2 K2 100.58(17) . . . 2_655 ?
N7 B2 K2 K2 -62.60(11) . . . 2_655 ?
N2 C1 N1 C2 0.8(2) . . . . ?
S1 C1 N1 C2 -178.22(15) . . . . ?
K1 C1 N1 C2 -117.17(14) 2_766 . . . ?
N2 C1 N1 B1 -179.63(16) . . . . ?
S1 C1 N1 B1 1.4(3) . . . . ?
K1 C1 N1 B1 62.43(17) 2_766 . . . ?
C3 C2 N1 C1 -0.1(2) . . . . ?
C3 C2 N1 B1 -179.67(19) . . . . ?
N5 B1 N1 C1 75.1(2) . . . . ?
N3 B1 N1 C1 -167.10(17) . . . . ?
K1 B1 N1 C1 -1.1(2) . . . . ?
N5 B1 N1 C2 -105.4(2) . . . . ?
N3 B1 N1 C2 12.4(3) . . . . ?
K1 B1 N1 C2 178.44(15) . . . . ?
N1 C1 N2 C3 -1.2(2) . . . . ?
S1 C1 N2 C3 177.84(16) . . . . ?
K1 C1 N2 C3 92.44(17) 2_766 . . . ?
N1 C1 N2 C4 -176.13(19) . . . . ?
S1 C1 N2 C4 2.9(3) . . . . ?
K1 C1 N2 C4 -82.5(2) 2_766 . . . ?
C2 C3 N2 C1 1.1(2) . . . . ?
C2 C3 N2 C4 176.0(2) . . . . ?
N4 C5 N3 C6 -0.3(2) . . . . ?
S2 C5 N3 C6 179.48(15) . . . . ?
N4 C5 N3 B1 178.67(17) . . . . ?
S2 C5 N3 B1 -1.5(3) . . . . ?
C7 C6 N3 C5 0.3(2) . . . . ?
C7 C6 N3 B1 -178.69(18) . . . . ?
N5 B1 N3 C5 -159.72(17) . . . . ?
N1 B1 N3 C5 81.9(2) . . . . ?
K1 B1 N3 C5 -79.2(2) . . . . ?
N5 B1 N3 C6 19.1(3) . . . . ?
N1 B1 N3 C6 -99.3(2) . . . . ?
K1 B1 N3 C6 99.6(2) . . . . ?
N3 C5 N4 C7 0.2(2) . . . . ?
S2 C5 N4 C7 -179.56(15) . . . . ?
N3 C5 N4 C8 177.53(18) . . . . ?
S2 C5 N4 C8 -2.3(3) . . . . ?
C6 C7 N4 C5 -0.1(2) . . . . ?
C6 C7 N4 C8 -177.33(19) . . . . ?
C10 C9 N5 N6 0.1(2) . . . . ?
C10 C9 N5 B1 170.34(18) . . . . ?
C10 C9 N5 K1 -64.2(2) . . . . ?
N1 B1 N5 C9 35.3(3) . . . . ?
N3 B1 N5 C9 -82.5(2) . . . . ?
K1 B1 N5 C9 143.5(2) . . . . ?
N1 B1 N5 N6 -155.19(15) . . . . ?
N3 B1 N5 N6 87.0(2) . . . . ?
K1 B1 N5 N6 -46.98(13) . . . . ?
N1 B1 N5 K1 -108.21(13) . . . . ?
N3 B1 N5 K1 133.94(14) . . . . ?
N6 K1 N5 C9 88.2(2) . . . . ?
S4 K1 N5 C9 83.72(18) . . . . ?
S2 K1 N5 C9 -32.7(2) 2_766 . . . ?
S1 K1 N5 C9 -76.37(17) . . . . ?
S1 K1 N5 C9 -176.36(17) 2_766 . . . ?
C1 K1 N5 C9 177.05(17) 2_766 . . . ?
B1 K1 N5 C9 -140.5(2) . . . . ?
K1 K1 N5 C9 -128.86(18) 2_766 . . . ?
K2 K1 N5 C9 34.1(2) 2_655 . . . ?
S4 K1 N5 N6 -4.43(12) . . . . ?
S2 K1 N5 N6 -120.82(10) 2_766 . . . ?
S1 K1 N5 N6 -164.52(11) . . . . ?
S1 K1 N5 N6 95.49(11) 2_766 . . . ?
C1 K1 N5 N6 88.90(12) 2_766 . . . ?
B1 K1 N5 N6 131.38(16) . . . . ?
K1 K1 N5 N6 142.98(11) 2_766 . . . ?
K2 K1 N5 N6 -54.06(13) 2_655 . . . ?
N6 K1 N5 B1 -131.38(16) . . . . ?
S4 K1 N5 B1 -135.81(10) . . . . ?
S2 K1 N5 B1 107.80(10) 2_766 . . . ?
S1 K1 N5 B1 64.09(10) . . . . ?
S1 K1 N5 B1 -35.89(10) 2_766 . . . ?
C1 K1 N5 B1 -42.49(12) 2_766 . . . ?
K1 K1 N5 B1 11.60(10) 2_766 . . . ?
K2 K1 N5 B1 174.56(9) 2_655 . . . ?
C10 C11 N6 N5 0.5(2) . . . . ?
C10 C11 N6 K1 112.29(18) . . . . ?
C9 N5 N6 C11 -0.3(2) . . . . ?
B1 N5 N6 C11 -171.62(16) . . . . ?
K1 N5 N6 C11 129.04(16) . . . . ?
C9 N5 N6 K1 -129.37(14) . . . . ?
B1 N5 N6 K1 59.34(16) . . . . ?
S4 K1 N6 C11 61.05(16) . . . . ?
S2 K1 N6 C11 -28.4(2) 2_766 . . . ?
S1 K1 N6 C11 -100.98(16) . . . . ?
S1 K1 N6 C11 154.50(16) 2_766 . . . ?
N5 K1 N6 C11 -115.2(2) . . . . ?
C1 K1 N6 C11 134.09(16) 2_766 . . . ?
B1 K1 N6 C11 -142.67(19) . . . . ?
K1 K1 N6 C11 -152.62(16) 2_766 . . . ?
K2 K1 N6 C11 29.59(18) 2_655 . . . ?
S4 K1 N6 N5 176.21(10) . . . . ?
S2 K1 N6 N5 86.77(12) 2_766 . . . ?
S1 K1 N6 N5 14.18(10) . . . . ?
S1 K1 N6 N5 -90.34(11) 2_766 . . . ?
C1 K1 N6 N5 -110.75(11) 2_766 . . . ?
B1 K1 N6 N5 -27.51(10) . . . . ?
K1 K1 N6 N5 -37.46(11) 2_766 . . . ?
K2 K1 N6 N5 144.75(9) 2_655 . . . ?
N8 C12 N7 C13 0.7(2) . . . . ?
S3 C12 N7 C13 -178.41(15) . . . . ?
K2 C12 N7 C13 -114.24(14) 2_655 . . . ?
N8 C12 N7 B2 179.66(16) . . . . ?
S3 C12 N7 B2 0.6(3) . . . . ?
K2 C12 N7 B2 64.77(17) 2_655 . . . ?
C14 C13 N7 C12 0.0(2) . . . . ?
C14 C13 N7 B2 -179.00(18) . . . . ?
N11 B2 N7 C12 73.4(2) . . . . ?
N9 B2 N7 C12 -168.43(17) . . . . ?
K2 B2 N7 C12 -1.0(2) . . . . ?
N11 B2 N7 C13 -107.8(2) . . . . ?
N9 B2 N7 C13 10.4(3) . . . . ?
K2 B2 N7 C13 177.81(15) . . . . ?
N7 C12 N8 C14 -1.0(2) . . . . ?
S3 C12 N8 C14 178.05(16) . . . . ?
K2 C12 N8 C14 90.76(17) 2_655 . . . ?
N7 C12 N8 C15 -176.73(19) . . . . ?
S3 C12 N8 C15 2.4(3) . . . . ?
K2 C12 N8 C15 -84.9(2) 2_655 . . . ?
C13 C14 N8 C12 1.0(2) . . . . ?
C13 C14 N8 C15 176.7(2) . . . . ?
N10 C16 N9 C17 0.3(2) . . . . ?
S4 C16 N9 C17 -179.57(15) . . . . ?
N10 C16 N9 B2 175.45(17) . . . . ?
S4 C16 N9 B2 -4.4(3) . . . . ?
C18 C17 N9 C16 -0.1(2) . . . . ?
C18 C17 N9 B2 -175.23(18) . . . . ?
N11 B2 N9 C16 -158.09(17) . . . . ?
N7 B2 N9 C16 83.2(2) . . . . ?
K2 B2 N9 C16 -80.6(2) . . . . ?
N11 B2 N9 C17 16.2(3) . . . . ?
N7 B2 N9 C17 -102.5(2) . . . . ?
K2 B2 N9 C17 93.7(2) . . . . ?
N9 C16 N10 C18 -0.4(2) . . . . ?
S4 C16 N10 C18 179.49(15) . . . . ?
N9 C16 N10 C19 176.61(18) . . . . ?
S4 C16 N10 C19 -3.5(3) . . . . ?
C17 C18 N10 C16 0.3(2) . . . . ?
C17 C18 N10 C19 -176.65(19) . . . . ?
C21 C20 N11 N12 -0.3(3) . . . . ?
C21 C20 N11 B2 173.50(19) . . . . ?
C21 C20 N11 K2 -71.7(2) . . . . ?
N9 B2 N11 C20 -97.9(2) . . . . ?
N7 B2 N11 C20 20.8(3) . . . . ?
K2 B2 N11 C20 130.4(2) . . . . ?
N9 B2 N11 N12 75.4(2) . . . . ?
N7 B2 N11 N12 -165.90(15) . . . . ?
K2 B2 N11 N12 -56.29(13) . . . . ?
N9 B2 N11 K2 131.71(14) . . . . ?
N7 B2 N11 K2 -109.61(13) . . . . ?
N12 K2 N11 C20 98.19(19) . . . . ?
S2 K2 N11 C20 86.56(16) 1_444 . . . ?
S4 K2 N11 C20 -30.95(17) 2_655 . . . ?
S3 K2 N11 C20 -70.53(15) . . . . ?
S3 K2 N11 C20 -169.65(15) 2_655 . . . ?
C12 K2 N11 C20 -175.40(15) 2_655 . . . ?
B2 K2 N11 C20 -136.0(2) . . . . ?
K2 K2 N11 C20 -123.11(16) 2_655 . . . ?
K1 K2 N11 C20 32.95(19) 2_655 . . . ?
S2 K2 N11 N12 -11.63(11) 1_444 . . . ?
S4 K2 N11 N12 -129.14(10) 2_655 . . . ?
S3 K2 N11 N12 -168.72(11) . . . . ?
S3 K2 N11 N12 92.16(10) 2_655 . . . ?
C12 K2 N11 N12 86.41(11) 2_655 . . . ?
B2 K2 N11 N12 125.81(15) . . . . ?
K2 K2 N11 N12 138.70(10) 2_655 . . . ?
K1 K2 N11 N12 -65.24(12) 2_655 . . . ?
N12 K2 N11 B2 -125.81(15) . . . . ?
S2 K2 N11 B2 -137.43(9) 1_444 . . . ?
S4 K2 N11 B2 105.05(10) 2_655 . . . ?
S3 K2 N11 B2 65.48(10) . . . . ?
S3 K2 N11 B2 -33.65(10) 2_655 . . . ?
C12 K2 N11 B2 -39.39(12) 2_655 . . . ?
K2 K2 N11 B2 12.89(10) 2_655 . . . ?
K1 K2 N11 B2 168.95(9) 2_655 . . . ?
C21 C22 N12 N11 -0.4(2) . . . . ?
C21 C22 N12 K2 98.84(19) . . . . ?
C20 N11 N12 C22 0.4(2) . . . . ?
B2 N11 N12 C22 -174.20(16) . . . . ?
K2 N11 N12 C22 118.40(15) . . . . ?
C20 N11 N12 K2 -118.01(14) . . . . ?
B2 N11 N12 K2 67.40(15) . . . . ?
S2 K2 N12 C22 62.44(15) 1_444 . . . ?
S4 K2 N12 C22 -30.22(18) 2_655 . . . ?
N11 K2 N12 C22 -107.88(19) . . . . ?
S3 K2 N12 C22 -97.49(15) . . . . ?
S3 K2 N12 C22 158.85(14) 2_655 . . . ?
C12 K2 N12 C22 138.93(14) 2_655 . . . ?
B2 K2 N12 C22 -138.34(17) . . . . ?
K2 K2 N12 C22 -149.66(14) 2_655 . . . ?
K1 K2 N12 C22 31.33(17) 2_655 . . . ?
S2 K2 N12 N11 170.32(9) 1_444 . . . ?
S4 K2 N12 N11 77.66(12) 2_655 . . . ?
S3 K2 N12 N11 10.39(10) . . . . ?
S3 K2 N12 N11 -93.27(10) 2_655 . . . ?
C12 K2 N12 N11 -113.19(10) 2_655 . . . ?
B2 K2 N12 N11 -30.46(9) . . . . ?
K2 K2 N12 N11 -41.78(10) 2_655 . . . ?
K1 K2 N12 N11 139.21(9) 2_655 . . . ?
N1 C1 S1 K1 -0.8(2) . . . . ?
N2 C1 S1 K1 -179.63(14) . . . . ?
K1 C1 S1 K1 -68.46(4) 2_766 . . . ?
N1 C1 S1 K1 67.64(17) . . . 2_766 ?
N2 C1 S1 K1 -111.17(17) . . . 2_766 ?
N6 K1 S1 C1 -33.59(8) . . . . ?
S4 K1 S1 C1 -148.41(9) . . . . ?
S2 K1 S1 C1 -178.32(8) 2_766 . . . ?
S1 K1 S1 C1 70.89(8) 2_766 . . . ?
N5 K1 S1 C1 -27.40(8) . . . . ?
C1 K1 S1 C1 99.06(8) 2_766 . . . ?
B1 K1 S1 C1 0.11(8) . . . . ?
K1 K1 S1 C1 70.89(8) 2_766 . . . ?
K2 K1 S1 C1 -170.43(7) 2_655 . . . ?
N6 K1 S1 K1 -104.48(4) . . . 2_766 ?
S4 K1 S1 K1 140.70(6) . . . 2_766 ?
S2 K1 S1 K1 110.789(17) 2_766 . . 2_766 ?
S1 K1 S1 K1 0.0 2_766 . . 2_766 ?
N5 K1 S1 K1 -98.30(3) . . . 2_766 ?
C1 K1 S1 K1 28.16(4) 2_766 . . 2_766 ?
B1 K1 S1 K1 -70.78(4) . . . 2_766 ?
K2 K1 S1 K1 118.68(2) 2_655 . . 2_766 ?
N4 C5 S2 K2 78.48(17) . . . 1_666 ?
N3 C5 S2 K2 -101.27(18) . . . 1_666 ?
N4 C5 S2 K1 -178.23(14) . . . 2_766 ?
N3 C5 S2 K1 2.0(2) . . . 2_766 ?
N7 C12 S3 K2 0.2(2) . . . . ?
N8 C12 S3 K2 -178.70(15) . . . . ?
K2 C12 S3 K2 -68.82(4) 2_655 . . . ?
N7 C12 S3 K2 69.03(17) . . . 2_655 ?
N8 C12 S3 K2 -109.88(17) . . . 2_655 ?
N12 K2 S3 C12 -33.73(8) . . . . ?
S2 K2 S3 C12 -154.60(8) 1_444 . . . ?
S4 K2 S3 C12 179.67(7) 2_655 . . . ?
N11 K2 S3 C12 -28.95(8) . . . . ?
S3 K2 S3 C12 68.86(7) 2_655 . . . ?
C12 K2 S3 C12 97.03(8) 2_655 . . . ?
B2 K2 S3 C12 -0.44(8) . . . . ?
K2 K2 S3 C12 68.86(7) 2_655 . . . ?
K1 K2 S3 C12 -173.49(7) 2_655 . . . ?
N12 K2 S3 K2 -102.59(4) . . . 2_655 ?
S2 K2 S3 K2 136.55(5) 1_444 . . 2_655 ?
S4 K2 S3 K2 110.810(17) 2_655 . . 2_655 ?
N11 K2 S3 K2 -97.81(3) . . . 2_655 ?
S3 K2 S3 K2 0.0 2_655 . . 2_655 ?
C12 K2 S3 K2 28.17(4) 2_655 . . 2_655 ?
B2 K2 S3 K2 -69.30(4) . . . 2_655 ?
K1 K2 S3 K2 117.654(18) 2_655 . . 2_655 ?
N10 C16 S4 K1 80.28(17) . . . . ?
N9 C16 S4 K1 -99.88(18) . . . . ?
N10 C16 S4 K2 -176.60(14) . . . 2_655 ?
N9 C16 S4 K2 3.2(2) . . . 2_655 ?
N6 K1 S4 C16 -23.00(7) . . . . ?
S2 K1 S4 C16 120.09(7) 2_766 . . . ?
S1 K1 S4 C16 90.44(9) . . . . ?
S1 K1 S4 C16 -127.47(7) 2_766 . . . ?
N5 K1 S4 C16 -21.20(8) . . . . ?
C1 K1 S4 C16 -149.49(7) 2_766 . . . ?
B1 K1 S4 C16 -48.16(9) . . . . ?
K1 K1 S4 C16 -142.90(7) 2_766 . . . ?
K2 K1 S4 C16 119.49(7) 2_655 . . . ?
N6 K1 S4 K2 -142.50(4) . . . 2_655 ?
S2 K1 S4 K2 0.599(15) 2_766 . . 2_655 ?
S1 K1 S4 K2 -29.06(6) . . . 2_655 ?
S1 K1 S4 K2 113.039(17) 2_766 . . 2_655 ?
N5 K1 S4 K2 -140.69(4) . . . 2_655 ?
C1 K1 S4 K2 91.02(4) 2_766 . . 2_655 ?
B1 K1 S4 K2 -167.65(6) . . . 2_655 ?
K1 K1 S4 K2 97.61(3) 2_766 . . 2_655 ?
