#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/59/4315990.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_4315990
loop_
_publ_author_name
'Dongmei Lu'
'Charles H. Winter'
_publ_contact_author             'Charles H. Winter'
_publ_contact_author_address
; Department of Chemistry
Wayne State University
5101 Cass Ave.
Detroit, Michigan 48202
U.S.A.
;
_publ_contact_author_email       chw@chem.wayne.edu
_publ_contact_author_phone       '313 577 5224'
_publ_section_title
;
 Complexes of the [K(18-Crown-6)]+ Fragment with Bis(tetrazolyl)borate
 Ligands: Unexpected Boron-Nitrogen Bond Isomerism and Associated
 Enforcement of κ3-N,N',H-Ligand Chelation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5795
_journal_page_last               5797
_journal_paper_doi               10.1021/ic100959j
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C19.5 H36 B K N8 O6'
_chemical_formula_weight         528.47
_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                101.349(2)
_cell_angle_beta                 94.052(2)
_cell_angle_gamma                105.252(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8464(3)
_cell_length_b                   10.0021(4)
_cell_length_c                   16.1443(6)
_cell_measurement_reflns_used    8116
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.3
_cell_volume                     1339.86(9)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_method       'Bruker APEX2'
_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  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            36804
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.247
_exptl_absorpt_correction_T_max  0.9296
_exptl_absorpt_correction_T_min  0.9163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1997'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomboids
_exptl_crystal_F_000             562
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         6583
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0445P)²+0.4194P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0860
_reflns_number_gt                6024
_reflns_number_total             6583
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100959j_si_001_3.cif
_cod_data_source_block           unod(5)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C19.50 H36 B K N8 O6'
_cod_database_code               4315990
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
K1 K 0.23516(2) 0.62037(2) 0.297425(13) 0.01680(6) Uani 1 1 d . . .
O1 O -0.08433(9) 0.54574(8) 0.31858(5) 0.02178(15) Uani 1 1 d . . .
O2 O 0.02333(9) 0.40786(8) 0.17252(5) 0.02190(15) Uani 1 1 d . . .
O3 O 0.33345(9) 0.53590(9) 0.13703(5) 0.02533(16) Uani 1 1 d . . .
O4 O 0.55247(9) 0.68117(9) 0.28180(5) 0.02739(17) Uani 1 1 d . . .
O5 O 0.46503(10) 0.80788(8) 0.43543(5) 0.02707(17) Uani 1 1 d . . .
O6 O 0.14993(10) 0.68765(8) 0.46185(5) 0.02479(16) Uani 1 1 d . . .
C1 C -0.17270(13) 0.41288(12) 0.26542(8) 0.0277(2) Uani 1 1 d . . .
H1A H -0.2871 0.4007 0.2673 0.033 Uiso 1 1 calc R . .
H1B H -0.1451 0.3345 0.2862 0.033 Uiso 1 1 calc R . .
C2 C -0.13674(12) 0.40769(12) 0.17593(8) 0.0262(2) Uani 1 1 d . . .
H2A H -0.2074 0.3206 0.1375 0.031 Uiso 1 1 calc R . .
H2B H -0.1547 0.4912 0.1569 0.031 Uiso 1 1 calc R . .
C3 C 0.06519(14) 0.40589(13) 0.08868(7) 0.0275(2) Uani 1 1 d . . .
H3A H 0.0518 0.4913 0.0703 0.033 Uiso 1 1 calc R . .
H3B H -0.0044 0.3206 0.0482 0.033 Uiso 1 1 calc R . .
C4 C 0.23329(15) 0.40362(13) 0.08904(7) 0.0288(2) Uani 1 1 d . . .
H4A H 0.2496 0.3254 0.1146 0.035 Uiso 1 1 calc R . .
H4B H 0.2592 0.3870 0.0299 0.035 Uiso 1 1 calc R . .
C5 C 0.49444(14) 0.53682(14) 0.14234(8) 0.0308(3) Uani 1 1 d . . .
H5A H 0.5278 0.5256 0.0847 0.037 Uiso 1 1 calc R . .
H5B H 0.5085 0.4566 0.1664 0.037 Uiso 1 1 calc R . .
C6 C 0.59308(14) 0.67432(14) 0.19795(9) 0.0325(3) Uani 1 1 d . . .
H6A H 0.7065 0.6801 0.1980 0.039 Uiso 1 1 calc R . .
H6B H 0.5735 0.7550 0.1762 0.039 Uiso 1 1 calc R . .
C7 C 0.65912(13) 0.79361(13) 0.34246(9) 0.0312(3) Uani 1 1 d . . .
H7A H 0.6538 0.8862 0.3312 0.037 Uiso 1 1 calc R . .
H7B H 0.7685 0.7874 0.3391 0.037 Uiso 1 1 calc R . .
C8 C 0.61440(14) 0.78182(13) 0.42869(8) 0.0325(3) Uani 1 1 d . . .
H8A H 0.6090 0.6855 0.4374 0.039 Uiso 1 1 calc R . .
H8B H 0.6950 0.8519 0.4731 0.039 Uiso 1 1 calc R . .
C9 C 0.41817(16) 0.80079(14) 0.51735(7) 0.0336(3) Uani 1 1 d . . .
H9A H 0.4898 0.8800 0.5611 0.040 Uiso 1 1 calc R . .
H9B H 0.4247 0.7102 0.5312 0.040 Uiso 1 1 calc R . .
C10 C 0.25280(17) 0.81033(13) 0.51765(7) 0.0319(3) Uani 1 1 d . . .
H10A H 0.2234 0.8168 0.5760 0.038 Uiso 1 1 calc R . .
H10B H 0.2440 0.8966 0.4988 0.038 Uiso 1 1 calc R . .
C11 C -0.01064(15) 0.68928(13) 0.45981(7) 0.0297(2) Uani 1 1 d . . .
H11A H -0.0255 0.7700 0.4364 0.036 Uiso 1 1 calc R . .
H11B H -0.0406 0.7006 0.5182 0.036 Uiso 1 1 calc R . .
C12 C -0.11158(14) 0.55200(13) 0.40487(8) 0.0289(2) Uani 1 1 d . . .
H12A H -0.0863 0.4714 0.4242 0.035 Uiso 1 1 calc R . .
H12B H -0.2243 0.5443 0.4097 0.035 Uiso 1 1 calc R . .
N1 N 0.09277(11) 0.79077(9) 0.20293(6) 0.02296(18) Uani 1 1 d . . .
N2 N 0.01070(12) 0.74414(10) 0.12818(6) 0.0267(2) Uani 1 1 d . . .
N3 N -0.07872(12) 0.83068(10) 0.11410(6) 0.0268(2) Uani 1 1 d . . .
C13 C -0.04669(12) 0.93287(11) 0.18410(7) 0.0205(2) Uani 1 1 d . . .
N4 N 0.05790(10) 0.91094(9) 0.24009(5) 0.01852(17) Uani 1 1 d . . .
C14 C -0.11461(14) 1.05498(12) 0.19968(8) 0.0276(2) Uani 1 1 d . . .
H14A H -0.0373 1.1403 0.1917 0.033 Uiso 1 1 calc R . .
H14B H -0.1408 1.0712 0.2581 0.033 Uiso 1 1 calc R . .
H14C H -0.2105 1.0341 0.1595 0.033 Uiso 1 1 calc R . .
B1 B 0.13391(15) 0.99860(12) 0.33129(7) 0.0216(2) Uani 1 1 d . . .
H1C H 0.2003 0.9488 0.3579 0.026 Uiso 1 1 calc R . .
H1D H 0.0506 1.0106 0.3675 0.026 Uiso 1 1 calc R . .
N5 N 0.30756(11) 1.37066(10) 0.33318(7) 0.0272(2) Uani 1 1 d . . .
N6 N 0.19897(11) 1.26833(9) 0.35045(6) 0.02303(18) Uani 1 1 d . . .
N7 N 0.23689(10) 1.14637(9) 0.32242(5) 0.01784(16) Uani 1 1 d . . .
C15 C 0.37113(12) 1.18089(11) 0.28780(6) 0.0203(2) Uani 1 1 d . . .
N8 N 0.41757(11) 1.31907(10) 0.29339(6) 0.0268(2) Uani 1 1 d . . .
C16 C 0.45469(14) 1.07786(13) 0.24946(8) 0.0300(2) Uani 1 1 d . . .
H16A H 0.4000 1.0266 0.1926 0.036 Uiso 1 1 calc R . .
H16B H 0.4557 1.0100 0.2856 0.036 Uiso 1 1 calc R . .
H16C H 0.5635 1.1290 0.2448 0.036 Uiso 1 1 calc R . .
C17 C 0.7786(3) 0.9891(3) -0.03532(16) 0.0304(5) Uani 0.50 1 d P A -1
H17A H 0.7724 0.9435 -0.0955 0.036 Uiso 0.50 1 calc PR A -1
H17B H 0.8282 0.9393 0.0002 0.036 Uiso 0.50 1 calc PR A -1
H17C H 0.8419 1.0886 -0.0250 0.036 Uiso 0.50 1 calc PR A -1
C18 C 0.6164(4) 0.9828(4) -0.01340(16) 0.0212(5) Uani 0.50 1 d P A -1
C19 C 0.5455(4) 1.0917(3) -0.02008(15) 0.0281(5) Uani 0.50 1 d P A -1
H19 H 0.6036 1.1743 -0.0367 0.034 Uiso 0.50 1 calc PR A -1
C20 C 0.3939(5) 1.0794(5) -0.0028(2) 0.0333(6) Uani 0.50 1 d P A -1
H20 H 0.3480 1.1535 -0.0087 0.040 Uiso 0.50 1 calc PR A -1
C21 C 0.3058(4) 0.9627(4) 0.02267(16) 0.0353(6) Uani 0.50 1 d P A -1
H21 H 0.2006 0.9562 0.0342 0.042 Uiso 0.50 1 calc PR A -1
C22 C 0.3728(3) 0.8552(3) 0.03127(15) 0.0300(5) Uani 0.50 1 d P A -1
H22 H 0.3141 0.7744 0.0494 0.036 Uiso 0.50 1 calc PR A -1
C23 C 0.5269(4) 0.8655(3) 0.01318(15) 0.0232(4) Uani 0.50 1 d P A -1
H23 H 0.5718 0.7909 0.0191 0.028 Uiso 0.50 1 calc PR A -1
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'
O O 0.0106 0.0060 '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'
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
O4 K1 O2 118.58(2) . . ?
O4 K1 O1 176.44(2) . . ?
O2 K1 O1 61.32(2) . . ?
O4 K1 O6 117.52(3) . . ?
O2 K1 O6 119.29(2) . . ?
O1 K1 O6 61.22(2) . . ?
O4 K1 O3 60.30(2) . . ?
O2 K1 O3 61.07(2) . . ?
O1 K1 O3 120.66(2) . . ?
O6 K1 O3 175.00(2) . . ?
O4 K1 O5 59.78(2) . . ?
O2 K1 O5 171.90(2) . . ?
O1 K1 O5 119.75(2) . . ?
O6 K1 O5 59.52(2) . . ?
O3 K1 O5 119.32(2) . . ?
O4 K1 N5 78.54(3) . 1_545 ?
O2 K1 N5 79.34(3) . 1_545 ?
O1 K1 N5 98.04(3) . 1_545 ?
O6 K1 N5 90.72(3) . 1_545 ?
O3 K1 N5 84.45(3) . 1_545 ?
O5 K1 N5 92.60(3) . 1_545 ?
O4 K1 N1 108.86(3) . . ?
O2 K1 N1 78.74(2) . . ?
O1 K1 N1 74.69(2) . . ?
O6 K1 N1 103.41(2) . . ?
O3 K1 N1 81.58(2) . . ?
O5 K1 N1 109.36(2) . . ?
N5 K1 N1 157.73(3) 1_545 . ?
C1 O1 C12 110.98(8) . . ?
C1 O1 K1 113.41(6) . . ?
C12 O1 K1 113.67(6) . . ?
C2 O2 C3 111.52(8) . . ?
C2 O2 K1 113.52(6) . . ?
C3 O2 K1 113.31(6) . . ?
C5 O3 C4 111.42(9) . . ?
C5 O3 K1 113.44(6) . . ?
C4 O3 K1 112.54(6) . . ?
C7 O4 C6 112.78(9) . . ?
C7 O4 K1 118.69(7) . . ?
C6 O4 K1 116.39(7) . . ?
C8 O5 C9 111.41(9) . . ?
C8 O5 K1 110.06(7) . . ?
C9 O5 K1 113.41(7) . . ?
C10 O6 C11 111.84(9) . . ?
C10 O6 K1 115.73(7) . . ?
C11 O6 K1 112.16(6) . . ?
O1 C1 C2 109.61(9) . . ?
O2 C2 C1 109.09(9) . . ?
O2 C3 C4 108.89(9) . . ?
O3 C4 C3 109.27(9) . . ?
O3 C5 C6 109.15(9) . . ?
O4 C6 C5 108.47(9) . . ?
O4 C7 C8 108.07(9) . . ?
O5 C8 C7 109.12(9) . . ?
O5 C9 C10 109.30(9) . . ?
O6 C10 C9 108.94(9) . . ?
O6 C11 C12 108.33(9) . . ?
O1 C12 C11 109.75(9) . . ?
N2 N1 N4 107.36(8) . . ?
N2 N1 K1 125.36(7) . . ?
N4 N1 K1 124.05(6) . . ?
N1 N2 N3 110.63(9) . . ?
C13 N3 N2 105.28(9) . . ?
N3 C13 N4 109.90(9) . . ?
N3 C13 C14 125.98(10) . . ?
N4 C13 C14 124.12(9) . . ?
C13 N4 N1 106.83(8) . . ?
C13 N4 B1 130.52(9) . . ?
N1 N4 B1 122.65(8) . . ?
N4 B1 N7 107.60(8) . . ?
N6 N5 N8 110.52(9) . . ?
N6 N5 K1 120.91(7) . 1_565 ?
N8 N5 K1 120.63(7) . 1_565 ?
N5 N6 N7 107.30(8) . . ?
C15 N7 N6 106.97(8) . . ?
C15 N7 B1 130.21(9) . . ?
N6 N7 B1 122.82(8) . . ?
N8 C15 N7 109.88(9) . . ?
N8 C15 C16 125.43(10) . . ?
N7 C15 C16 124.68(10) . . ?
C15 N8 N5 105.32(9) . . ?
C23 C18 C19 117.2(3) . . ?
C23 C18 C17 120.6(3) . . ?
C19 C18 C17 122.2(4) . . ?
C20 C19 C18 120.6(3) . . ?
C19 C20 C21 121.9(3) . . ?
C20 C21 C22 119.0(3) . . ?
C21 C22 C23 119.8(3) . . ?
C22 C23 C18 121.5(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
K1 O4 2.7523(8) . ?
K1 O2 2.7891(8) . ?
K1 O1 2.7909(7) . ?
K1 O6 2.8133(8) . ?
K1 O3 2.8317(8) . ?
K1 O5 2.8854(8) . ?
K1 N5 2.8876(10) 1_545 ?
K1 N1 2.9496(9) . ?
O1 C1 1.4224(14) . ?
O1 C12 1.4226(13) . ?
O2 C2 1.4206(13) . ?
O2 C3 1.4262(13) . ?
O3 C5 1.4182(14) . ?
O3 C4 1.4208(14) . ?
O4 C7 1.4113(14) . ?
O4 C6 1.4181(15) . ?
O5 C8 1.4199(15) . ?
O5 C9 1.4230(15) . ?
O6 C10 1.4167(15) . ?
O6 C11 1.4230(14) . ?
C1 C2 1.4951(17) . ?
C3 C4 1.4929(17) . ?
C5 C6 1.4936(19) . ?
C7 C8 1.4921(19) . ?
C9 C10 1.4912(19) . ?
C11 C12 1.4943(19) . ?
N1 N2 1.2952(13) . ?
N1 N4 1.3554(12) . ?
N2 N3 1.3561(13) . ?
N3 C13 1.3229(14) . ?
C13 N4 1.3371(13) . ?
C13 C14 1.4841(14) . ?
N4 B1 1.5590(14) . ?
B1 N7 1.5583(14) . ?
N5 N6 1.2965(13) . ?
N5 N8 1.3595(14) . ?
N5 K1 2.8876(10) 1_565 ?
N6 N7 1.3508(12) . ?
N7 C15 1.3401(13) . ?
C15 N8 1.3168(14) . ?
C15 C16 1.4853(15) . ?
C17 C18 1.491(4) . ?
C18 C23 1.395(4) . ?
C18 C19 1.410(4) . ?
C19 C20 1.368(5) . ?
C20 C21 1.376(5) . ?
C21 C22 1.382(4) . ?
C22 C23 1.396(4) . ?
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
O2 K1 O1 C1 16.66(6) . . . . ?
O6 K1 O1 C1 -142.84(7) . . . . ?
O3 K1 O1 C1 31.82(7) . . . . ?
O5 K1 O1 C1 -154.14(6) . . . . ?
N5 K1 O1 C1 -56.47(7) 1_545 . . . ?
N1 K1 O1 C1 102.01(7) . . . . ?
O2 K1 O1 C12 144.67(7) . . . . ?
O6 K1 O1 C12 -14.83(6) . . . . ?
O3 K1 O1 C12 159.83(6) . . . . ?
O5 K1 O1 C12 -26.13(7) . . . . ?
N5 K1 O1 C12 71.54(7) 1_545 . . . ?
N1 K1 O1 C12 -129.98(7) . . . . ?
O4 K1 O2 C2 -166.28(6) . . . . ?
O1 K1 O2 C2 17.77(6) . . . . ?
O6 K1 O2 C2 38.37(7) . . . . ?
O3 K1 O2 C2 -147.33(7) . . . . ?
N5 K1 O2 C2 123.15(7) 1_545 . . . ?
N1 K1 O2 C2 -60.81(7) . . . . ?
O4 K1 O2 C3 -37.73(7) . . . . ?
O1 K1 O2 C3 146.33(7) . . . . ?
O6 K1 O2 C3 166.93(6) . . . . ?
O3 K1 O2 C3 -18.78(6) . . . . ?
N5 K1 O2 C3 -108.30(7) 1_545 . . . ?
N1 K1 O2 C3 67.75(7) . . . . ?
O4 K1 O3 C5 16.90(7) . . . . ?
O2 K1 O3 C5 -143.94(8) . . . . ?
O1 K1 O3 C5 -159.13(7) . . . . ?
O5 K1 O3 C5 26.80(8) . . . . ?
N5 K1 O3 C5 -63.06(7) 1_545 . . . ?
N1 K1 O3 C5 134.33(7) . . . . ?
O4 K1 O3 C4 144.54(7) . . . . ?
O2 K1 O3 C4 -16.30(6) . . . . ?
O1 K1 O3 C4 -31.49(7) . . . . ?
O5 K1 O3 C4 154.44(6) . . . . ?
N5 K1 O3 C4 64.58(7) 1_545 . . . ?
N1 K1 O3 C4 -98.03(7) . . . . ?
O2 K1 O4 C7 176.73(7) . . . . ?
O6 K1 O4 C7 -27.49(8) . . . . ?
O3 K1 O4 C7 157.63(8) . . . . ?
O5 K1 O4 C7 -12.38(7) . . . . ?
N5 K1 O4 C7 -112.25(8) 1_545 . . . ?
N1 K1 O4 C7 89.54(8) . . . . ?
O2 K1 O4 C6 36.88(8) . . . . ?
O6 K1 O4 C6 -167.34(7) . . . . ?
O3 K1 O4 C6 17.78(7) . . . . ?
O5 K1 O4 C6 -152.22(8) . . . . ?
N5 K1 O4 C6 107.90(8) 1_545 . . . ?
N1 K1 O4 C6 -50.31(8) . . . . ?
O4 K1 O5 C8 -22.54(7) . . . . ?
O1 K1 O5 C8 153.38(7) . . . . ?
O6 K1 O5 C8 141.89(7) . . . . ?
O3 K1 O5 C8 -32.50(8) . . . . ?
N5 K1 O5 C8 52.59(7) 1_545 . . . ?
N1 K1 O5 C8 -123.60(7) . . . . ?
O4 K1 O5 C9 -148.10(8) . . . . ?
O1 K1 O5 C9 27.82(8) . . . . ?
O6 K1 O5 C9 16.34(7) . . . . ?
O3 K1 O5 C9 -158.05(7) . . . . ?
N5 K1 O5 C9 -72.97(7) 1_545 . . . ?
N1 K1 O5 C9 110.84(7) . . . . ?
O4 K1 O6 C10 33.60(8) . . . . ?
O2 K1 O6 C10 -170.79(7) . . . . ?
O1 K1 O6 C10 -150.17(7) . . . . ?
O5 K1 O6 C10 18.45(7) . . . . ?
N5 K1 O6 C10 111.04(7) 1_545 . . . ?
N1 K1 O6 C10 -86.33(7) . . . . ?
O4 K1 O6 C11 163.56(7) . . . . ?
O2 K1 O6 C11 -40.83(7) . . . . ?
O1 K1 O6 C11 -20.21(7) . . . . ?
O5 K1 O6 C11 148.41(7) . . . . ?
N5 K1 O6 C11 -119.00(7) 1_545 . . . ?
N1 K1 O6 C11 43.63(7) . . . . ?
C12 O1 C1 C2 -177.87(8) . . . . ?
K1 O1 C1 C2 -48.48(10) . . . . ?
C3 O2 C2 C1 -178.82(9) . . . . ?
K1 O2 C2 C1 -49.36(10) . . . . ?
O1 C1 C2 O2 66.42(11) . . . . ?
C2 O2 C3 C4 -179.03(9) . . . . ?
K1 O2 C3 C4 51.40(10) . . . . ?
C5 O3 C4 C3 177.48(9) . . . . ?
K1 O3 C4 C3 48.78(10) . . . . ?
O2 C3 C4 O3 -68.35(12) . . . . ?
C4 O3 C5 C6 -176.37(9) . . . . ?
K1 O3 C5 C6 -48.15(11) . . . . ?
C7 O4 C6 C5 168.63(9) . . . . ?
K1 O4 C6 C5 -49.21(11) . . . . ?
O3 C5 C6 O4 64.83(12) . . . . ?
C6 O4 C7 C8 -174.47(9) . . . . ?
K1 O4 C7 C8 44.32(11) . . . . ?
C9 O5 C8 C7 -178.80(9) . . . . ?
K1 O5 C8 C7 54.52(10) . . . . ?
O4 C7 C8 O5 -66.62(12) . . . . ?
C8 O5 C9 C10 -172.83(9) . . . . ?
K1 O5 C9 C10 -48.00(11) . . . . ?
C11 O6 C10 C9 179.39(9) . . . . ?
K1 O6 C10 C9 -50.50(10) . . . . ?
O5 C9 C10 O6 66.10(12) . . . . ?
C10 O6 C11 C12 -175.82(9) . . . . ?
K1 O6 C11 C12 52.25(9) . . . . ?
C1 O1 C12 C11 176.90(9) . . . . ?
K1 O1 C12 C11 47.65(10) . . . . ?
O6 C11 C12 O1 -68.18(11) . . . . ?
O4 K1 N1 N2 101.36(9) . . . . ?
O2 K1 N1 N2 -15.22(8) . . . . ?
O1 K1 N1 N2 -78.29(8) . . . . ?
O6 K1 N1 N2 -132.95(8) . . . . ?
O3 K1 N1 N2 46.81(8) . . . . ?
O5 K1 N1 N2 165.02(8) . . . . ?
N5 K1 N1 N2 -4.90(13) 1_545 . . . ?
O4 K1 N1 N4 -101.56(8) . . . . ?
O2 K1 N1 N4 141.86(8) . . . . ?
O1 K1 N1 N4 78.78(7) . . . . ?
O6 K1 N1 N4 24.13(8) . . . . ?
O3 K1 N1 N4 -156.11(8) . . . . ?
O5 K1 N1 N4 -37.90(8) . . . . ?
N5 K1 N1 N4 152.18(8) 1_545 . . . ?
N4 N1 N2 N3 0.11(12) . . . . ?
K1 N1 N2 N3 160.34(7) . . . . ?
N1 N2 N3 C13 0.15(12) . . . . ?
N2 N3 C13 N4 -0.36(12) . . . . ?
N2 N3 C13 C14 179.46(10) . . . . ?
N3 C13 N4 N1 0.43(12) . . . . ?
C14 C13 N4 N1 -179.39(10) . . . . ?
N3 C13 N4 B1 -179.90(10) . . . . ?
C14 C13 N4 B1 0.28(17) . . . . ?
N2 N1 N4 C13 -0.32(11) . . . . ?
K1 N1 N4 C13 -160.88(7) . . . . ?
N2 N1 N4 B1 179.97(9) . . . . ?
K1 N1 N4 B1 19.41(12) . . . . ?
C13 N4 B1 N7 -64.70(14) . . . . ?
N1 N4 B1 N7 114.93(10) . . . . ?
N8 N5 N6 N7 0.38(12) . . . . ?
K1 N5 N6 N7 149.51(6) 1_565 . . . ?
N5 N6 N7 C15 -0.26(11) . . . . ?
N5 N6 N7 B1 -179.74(9) . . . . ?
N4 B1 N7 C15 -68.19(13) . . . . ?
N4 B1 N7 N6 111.15(10) . . . . ?
N6 N7 C15 N8 0.05(11) . . . . ?
B1 N7 C15 N8 179.47(9) . . . . ?
N6 N7 C15 C16 179.70(10) . . . . ?
B1 N7 C15 C16 -0.87(16) . . . . ?
N7 C15 N8 N5 0.17(12) . . . . ?
C16 C15 N8 N5 -179.47(10) . . . . ?
N6 N5 N8 C15 -0.35(12) . . . . ?
K1 N5 N8 C15 -149.58(7) 1_565 . . . ?
C23 C18 C19 C20 -1.5(4) . . . . ?
C17 C18 C19 C20 177.2(2) . . . . ?
C18 C19 C20 C21 1.0(4) . . . . ?
C19 C20 C21 C22 0.1(4) . . . . ?
C20 C21 C22 C23 -0.7(4) . . . . ?
C21 C22 C23 C18 0.2(4) . . . . ?
C19 C18 C23 C22 0.9(3) . . . . ?
C17 C18 C23 C22 -177.8(2) . . . . ?
