#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:34:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180343 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/12/7201269.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_7201269
loop_
_publ_author_name
'Reyes-Martínez, Reyna'
'Höpfl, Herbert'
'Godoy-Alcántar, Carolina'
'Medrano, Felipe'
'Tlahuext, Hugo'
_publ_section_title
;
 Comparative analysis of M--O, M--S and cation--π(arene) interactions
 in the alkali metal (Na+, K+, Rb+, Cs+) bis-dithiocarbamate salts of
 N,N′-dibenzyl-1,2-ethylenediamine
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2417
_journal_paper_doi               10.1039/b907160a
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C18 H26 K2 N2 O4 S4'
_chemical_formula_sum            'C18 H26 K2 N2 O4 S4'
_chemical_formula_weight         540.85
_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                101.826(2)
_cell_angle_beta                 104.093(3)
_cell_angle_gamma                92.107(3)
_cell_formula_units_Z            1
_cell_length_a                   6.4276(10)
_cell_length_b                   8.0682(12)
_cell_length_c                   12.1202(19)
_cell_measurement_reflns_used    2699
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.59
_cell_volume                     594.19(16)
_computing_cell_refinement       'Bruker SAINT'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_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  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3046
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_T_max  0.9263
_exptl_absorpt_correction_T_min  0.7618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             282
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         1992
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0391
_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)+(0.0447P)²+0.5987P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0955
_reflns_number_gt                1883
_reflns_number_total             1992
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b907160a.txt
_cod_data_source_block           ebdtckm
_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               7201269
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 0.41628(9) 0.81719(7) 0.58982(5) 0.01687(18) Uani 1 1 d . . .
S1 S 0.62511(10) 0.47140(8) 0.63980(6) 0.01494(19) Uani 1 1 d . . .
S2 S 1.06578(10) 0.37700(8) 0.74177(6) 0.01449(19) Uani 1 1 d . . .
N1 N 0.8217(3) 0.5490(3) 0.86456(18) 0.0104(4) Uani 1 1 d . . .
O1 O -0.0228(3) 0.7053(2) 0.53975(17) 0.0204(4) Uani 1 1 d D . .
H11 H -0.089(4) 0.636(3) 0.565(2) 0.031 Uiso 1 1 d D . .
H12 H -0.051(5) 0.671(3) 0.4670(4) 0.031 Uiso 1 1 d D . .
O2 O 0.2223(3) 0.9941(2) 0.43423(17) 0.0200(4) Uani 1 1 d D . .
H21 H 0.153(4) 0.911(2) 0.383(2) 0.030 Uiso 1 1 d D . .
H22 H 0.144(4) 1.075(2) 0.435(3) 0.030 Uiso 1 1 d D . .
C1 C 0.8368(4) 0.4713(3) 0.7573(2) 0.0118(5) Uani 1 1 d . . .
C2 C 1.0024(4) 0.5727(3) 0.9680(2) 0.0133(5) Uani 1 1 d . . .
H2A H 0.9968 0.6821 1.0215 0.016 Uiso 1 1 calc R . .
H2B H 1.1392 0.5780 0.9445 0.016 Uiso 1 1 calc R . .
C3 C 0.6226(4) 0.6157(3) 0.8852(2) 0.0119(5) Uani 1 1 d . . .
H3A H 0.6221 0.6173 0.9670 0.014 Uiso 1 1 calc R . .
H3B H 0.4993 0.5365 0.8343 0.014 Uiso 1 1 calc R . .
C4 C 0.5884(4) 0.7918(3) 0.8637(2) 0.0117(5) Uani 1 1 d . . .
C5 C 0.7509(4) 0.8983(3) 0.8506(2) 0.0128(5) Uani 1 1 d . . .
H5 H 0.9001 0.8618 0.8605 0.015 Uiso 1 1 calc R . .
C6 C 0.7114(4) 1.0595(3) 0.8306(2) 0.0151(6) Uani 1 1 d . . .
H6 H 0.8329 1.1380 0.8276 0.018 Uiso 1 1 calc R . .
C7 C 0.5100(4) 1.1176(3) 0.8255(2) 0.0173(6) Uani 1 1 d . . .
H7 H 0.4867 1.2378 0.8199 0.021 Uiso 1 1 calc R . .
C8 C 0.3462(4) 1.0124(3) 0.8388(2) 0.0185(6) Uani 1 1 d . . .
H8 H 0.2045 1.0570 0.8428 0.022 Uiso 1 1 calc R . .
C9 C 0.3856(4) 0.8507(3) 0.8575(2) 0.0153(6) Uani 1 1 d . . .
H9 H 0.2705 0.7797 0.8737 0.018 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'
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'
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'
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
O2 K1 O1 76.00(6) . . ?
O2 K1 O2 79.23(6) . 2_676 ?
O1 K1 O2 155.19(6) . 2_676 ?
O2 K1 S1 82.56(5) . 2_666 ?
O1 K1 S1 80.14(4) . 2_666 ?
O2 K1 S1 95.41(4) 2_676 2_666 ?
O2 K1 S1 148.63(5) . . ?
O1 K1 S1 99.48(5) . . ?
O2 K1 S1 100.94(4) 2_676 . ?
S1 K1 S1 66.13(2) 2_666 . ?
O2 K1 C8 105.60(7) . . ?
O1 K1 C8 84.17(6) . . ?
O2 K1 C8 103.96(6) 2_676 . ?
S1 K1 C8 160.02(5) 2_666 . ?
S1 K1 C8 104.76(5) . . ?
O2 K1 C9 128.19(7) . . ?
O1 K1 C9 82.47(6) . . ?
O2 K1 C9 114.63(6) 2_676 . ?
S1 K1 C9 139.05(5) 2_666 . ?
S1 K1 C9 80.72(5) . . ?
C8 K1 C9 24.70(7) . . ?
O2 K1 C7 98.89(7) . . ?
O1 K1 C7 105.64(6) . . ?
O2 K1 C7 79.42(6) 2_676 . ?
S1 K1 C7 174.22(5) 2_666 . ?
S1 K1 C7 112.07(5) . . ?
C8 K1 C7 24.64(7) . . ?
C9 K1 C7 43.37(7) . . ?
O2 K1 C6 113.01(7) . . ?
O1 K1 C6 127.30(6) . . ?
O2 K1 C6 64.73(6) 2_676 . ?
S1 K1 C6 150.09(5) 2_666 . ?
S1 K1 C6 94.61(5) . . ?
C8 K1 C6 43.14(7) . . ?
C9 K1 C6 50.16(7) . . ?
C7 K1 C6 24.52(7) . . ?
O2 K1 C5 137.52(6) . . ?
O1 K1 C5 124.92(6) . . ?
O2 K1 C5 75.62(6) 2_676 . ?
S1 K1 C5 133.11(5) 2_666 . ?
S1 K1 C5 70.60(5) . . ?
C8 K1 C5 50.21(7) . . ?
C9 K1 C5 42.87(6) . . ?
C7 K1 C5 43.25(6) . . ?
C6 K1 C5 24.56(6) . . ?
O2 K1 C4 148.48(6) . . ?
O1 K1 C4 101.89(6) . . ?
O2 K1 C4 99.89(6) 2_676 . ?
S1 K1 C4 128.55(5) 2_666 . ?
S1 K1 C4 62.83(4) . . ?
C8 K1 C4 43.56(7) . . ?
C9 K1 C4 24.62(6) . . ?
C7 K1 C4 50.74(7) . . ?
C6 K1 C4 43.31(6) . . ?
C5 K1 C4 24.39(6) . . ?
C1 S1 K1 117.38(9) . 2_666 ?
C1 S1 K1 122.41(8) . . ?
K1 S1 K1 113.87(2) 2_666 . ?
C1 N1 C2 122.5(2) . . ?
C1 N1 C3 122.2(2) . . ?
C2 N1 C3 115.3(2) . . ?
K1 O2 K1 100.77(6) . 2_676 ?
N1 C1 S1 118.60(19) . . ?
N1 C1 S2 119.62(19) . . ?
S1 C1 S2 121.78(15) . . ?
N1 C2 C2 111.6(2) . 2_767 ?
N1 C3 C4 115.2(2) . . ?
C5 C4 C9 118.4(2) . . ?
C5 C4 C3 122.8(2) . . ?
C9 C4 C3 118.8(2) . . ?
C5 C4 K1 77.74(15) . . ?
C9 C4 K1 76.45(15) . . ?
C3 C4 K1 116.16(15) . . ?
C4 C5 C6 120.7(2) . . ?
C4 C5 K1 77.87(15) . . ?
C6 C5 K1 76.79(15) . . ?
C7 C6 C5 120.5(2) . . ?
C7 C6 K1 77.63(15) . . ?
C5 C6 K1 78.65(14) . . ?
C6 C7 C8 119.3(2) . . ?
C6 C7 K1 77.85(15) . . ?
C8 C7 K1 77.32(16) . . ?
C7 C8 C9 120.0(2) . . ?
C7 C8 K1 78.04(16) . . ?
C9 C8 K1 77.87(15) . . ?
C8 C9 C4 121.1(2) . . ?
C8 C9 K1 77.43(16) . . ?
C4 C9 K1 78.93(14) . . ?
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 O2 2.690(2) . ?
K1 O1 2.811(2) . ?
K1 O2 2.838(2) 2_676 ?
K1 S1 3.1898(9) 2_666 ?
K1 S1 3.2441(10) . ?
K1 C8 3.249(3) . ?
K1 C9 3.255(3) . ?
K1 C7 3.258(3) . ?
K1 C6 3.261(3) . ?
K1 C5 3.284(3) . ?
K1 C4 3.286(3) . ?
S1 C1 1.714(3) . ?
S2 C1 1.714(3) . ?
N1 C1 1.351(3) . ?
N1 C2 1.460(3) . ?
N1 C3 1.463(3) . ?
C2 C2 1.537(5) 2_767 ?
C3 C4 1.510(3) . ?
C4 C5 1.388(4) . ?
C4 C9 1.394(3) . ?
C5 C6 1.392(4) . ?
C6 C7 1.384(4) . ?
C7 C8 1.388(4) . ?
C8 C9 1.391(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 S1 C1 147.32(13) . . . . ?
O1 K1 S1 C1 -134.06(11) . . . . ?
O2 K1 S1 C1 60.11(11) 2_676 . . . ?
S1 K1 S1 C1 151.23(11) 2_666 . . . ?
C8 K1 S1 C1 -47.64(11) . . . . ?
C9 K1 S1 C1 -53.38(11) . . . . ?
C7 K1 S1 C1 -22.80(12) . . . . ?
C6 K1 S1 C1 -5.02(11) . . . . ?
C5 K1 S1 C1 -10.25(11) . . . . ?
C4 K1 S1 C1 -35.48(11) . . . . ?
K1 K1 S1 C1 86.22(11) 2_676 . . . ?
O2 K1 S1 K1 -3.91(9) . . . 2_666 ?
O1 K1 S1 K1 74.71(5) . . . 2_666 ?
O2 K1 S1 K1 -91.12(5) 2_676 . . 2_666 ?
S1 K1 S1 K1 0.0 2_666 . . 2_666 ?
C8 K1 S1 K1 161.13(5) . . . 2_666 ?
C9 K1 S1 K1 155.39(5) . . . 2_666 ?
C7 K1 S1 K1 -174.03(6) . . . 2_666 ?
C6 K1 S1 K1 -156.25(5) . . . 2_666 ?
C5 K1 S1 K1 -161.48(5) . . . 2_666 ?
C4 K1 S1 K1 173.29(5) . . . 2_666 ?
K1 K1 S1 K1 -65.01(4) 2_676 . . 2_666 ?
O1 K1 O2 K1 -178.63(7) . . . 2_676 ?
O2 K1 O2 K1 0.0 2_676 . . 2_676 ?
S1 K1 O2 K1 -96.99(5) 2_666 . . 2_676 ?
S1 K1 O2 K1 -93.38(9) . . . 2_676 ?
C8 K1 O2 K1 101.64(7) . . . 2_676 ?
C9 K1 O2 K1 112.97(8) . . . 2_676 ?
C7 K1 O2 K1 77.36(7) . . . 2_676 ?
C6 K1 O2 K1 56.43(8) . . . 2_676 ?
C5 K1 O2 K1 54.41(11) . . . 2_676 ?
C4 K1 O2 K1 91.39(12) . . . 2_676 ?
C2 N1 C1 S1 -172.76(17) . . . . ?
C3 N1 C1 S1 7.2(3) . . . . ?
C2 N1 C1 S2 6.7(3) . . . . ?
C3 N1 C1 S2 -173.30(17) . . . . ?
K1 S1 C1 N1 -157.79(16) 2_666 . . . ?
K1 S1 C1 N1 51.9(2) . . . . ?
K1 S1 C1 S2 22.72(18) 2_666 . . . ?
K1 S1 C1 S2 -127.57(12) . . . . ?
C1 N1 C2 C2 -93.6(3) . . . 2_767 ?
C3 N1 C2 C2 86.4(3) . . . 2_767 ?
C1 N1 C3 C4 -84.1(3) . . . . ?
C2 N1 C3 C4 95.8(3) . . . . ?
N1 C3 C4 C5 -13.6(3) . . . . ?
N1 C3 C4 C9 166.8(2) . . . . ?
N1 C3 C4 K1 78.4(2) . . . . ?
O2 K1 C4 C5 -79.62(19) . . . . ?
O1 K1 C4 C5 -162.18(14) . . . . ?
O2 K1 C4 C5 5.87(15) 2_676 . . . ?
S1 K1 C4 C5 111.02(14) 2_666 . . . ?
S1 K1 C4 C5 103.17(15) . . . . ?
C8 K1 C4 C5 -94.03(17) . . . . ?
C9 K1 C4 C5 -123.6(2) . . . . ?
C7 K1 C4 C5 -61.60(15) . . . . ?
C6 K1 C4 C5 -29.38(14) . . . . ?
K1 K1 C4 C5 -19.88(17) 2_676 . . . ?
O2 K1 C4 C9 43.9(2) . . . . ?
O1 K1 C4 C9 -38.62(15) . . . . ?
O2 K1 C4 C9 129.44(15) 2_676 . . . ?
S1 K1 C4 C9 -125.41(14) 2_666 . . . ?
S1 K1 C4 C9 -133.27(15) . . . . ?
C8 K1 C4 C9 29.54(14) . . . . ?
C7 K1 C4 C9 61.96(15) . . . . ?
C6 K1 C4 C9 94.18(16) . . . . ?
C5 K1 C4 C9 123.6(2) . . . . ?
K1 K1 C4 C9 103.68(14) 2_676 . . . ?
O2 K1 C4 C3 159.65(15) . . . . ?
O1 K1 C4 C3 77.09(17) . . . . ?
O2 K1 C4 C3 -114.85(16) 2_676 . . . ?
S1 K1 C4 C3 -9.71(19) 2_666 . . . ?
S1 K1 C4 C3 -17.56(14) . . . . ?
C8 K1 C4 C3 145.2(2) . . . . ?
C9 K1 C4 C3 115.7(2) . . . . ?
C7 K1 C4 C3 177.7(2) . . . . ?
C6 K1 C4 C3 -150.1(2) . . . . ?
C5 K1 C4 C3 -120.7(2) . . . . ?
K1 K1 C4 C3 -140.61(14) 2_676 . . . ?
C9 C4 C5 C6 -0.6(4) . . . . ?
C3 C4 C5 C6 179.8(2) . . . . ?
K1 C4 C5 C6 66.5(2) . . . . ?
C9 C4 C5 K1 -67.0(2) . . . . ?
C3 C4 C5 K1 113.4(2) . . . . ?
O2 K1 C5 C4 130.42(15) . . . . ?
O1 K1 C5 C4 21.42(17) . . . . ?
O2 K1 C5 C4 -174.03(16) 2_676 . . . ?
S1 K1 C5 C4 -90.14(15) 2_666 . . . ?
S1 K1 C5 C4 -66.69(14) . . . . ?
C8 K1 C5 C4 63.46(15) . . . . ?
C9 K1 C5 C4 30.67(14) . . . . ?
C7 K1 C5 C4 96.21(17) . . . . ?
C6 K1 C5 C4 125.9(2) . . . . ?
K1 K1 C5 C4 164.33(14) 2_676 . . . ?
O2 K1 C5 C6 4.49(19) . . . . ?
O1 K1 C5 C6 -104.51(15) . . . . ?
O2 K1 C5 C6 60.04(15) 2_676 . . . ?
S1 K1 C5 C6 143.93(13) 2_666 . . . ?
S1 K1 C5 C6 167.38(15) . . . . ?
C8 K1 C5 C6 -62.47(15) . . . . ?
C9 K1 C5 C6 -95.26(17) . . . . ?
C7 K1 C5 C6 -29.72(14) . . . . ?
C4 K1 C5 C6 -125.9(2) . . . . ?
K1 K1 C5 C6 38.40(15) 2_676 . . . ?
C4 C5 C6 C7 1.1(4) . . . . ?
K1 C5 C6 C7 68.2(2) . . . . ?
C4 C5 C6 K1 -67.0(2) . . . . ?
O2 K1 C6 C7 58.22(17) . . . . ?
O1 K1 C6 C7 -31.38(18) . . . . ?
O2 K1 C6 C7 123.07(17) 2_676 . . . ?
S1 K1 C6 C7 175.38(13) 2_666 . . . ?
S1 K1 C6 C7 -137.00(15) . . . . ?
C8 K1 C6 C7 -30.28(15) . . . . ?
C9 K1 C6 C7 -63.13(16) . . . . ?
C5 K1 C6 C7 -125.1(2) . . . . ?
C4 K1 C6 C7 -95.89(17) . . . . ?
K1 K1 C6 C7 91.30(15) 2_676 . . . ?
O2 K1 C6 C5 -176.71(14) . . . . ?
O1 K1 C6 C5 93.68(16) . . . . ?
O2 K1 C6 C5 -111.86(16) 2_676 . . . ?
S1 K1 C6 C5 -59.56(19) 2_666 . . . ?
S1 K1 C6 C5 -11.93(15) . . . . ?
C8 K1 C6 C5 94.78(17) . . . . ?
C9 K1 C6 C5 61.93(15) . . . . ?
C7 K1 C6 C5 125.1(2) . . . . ?
C4 K1 C6 C5 29.18(14) . . . . ?
K1 K1 C6 C5 -143.64(15) 2_676 . . . ?
C5 C6 C7 C8 -1.0(4) . . . . ?
K1 C6 C7 C8 67.8(2) . . . . ?
C5 C6 C7 K1 -68.7(2) . . . . ?
O2 K1 C7 C6 -127.63(15) . . . . ?
O1 K1 C7 C6 154.52(15) . . . . ?
O2 K1 C7 C6 -50.43(15) 2_676 . . . ?
S1 K1 C7 C6 47.18(16) . . . . ?
C8 K1 C7 C6 124.2(2) . . . . ?
C9 K1 C7 C6 94.16(18) . . . . ?
C5 K1 C7 C6 29.77(14) . . . . ?
C4 K1 C7 C6 61.79(15) . . . . ?
K1 K1 C7 C6 -87.93(15) 2_676 . . . ?
O2 K1 C7 C8 108.16(17) . . . . ?
O1 K1 C7 C8 30.31(18) . . . . ?
O2 K1 C7 C8 -174.64(17) 2_676 . . . ?
S1 K1 C7 C8 -77.02(17) . . . . ?
C9 K1 C7 C8 -30.05(15) . . . . ?
C6 K1 C7 C8 -124.2(2) . . . . ?
C5 K1 C7 C8 -94.44(18) . . . . ?
C4 K1 C7 C8 -62.42(16) . . . . ?
K1 K1 C7 C8 147.87(16) 2_676 . . . ?
C6 C7 C8 C9 0.2(4) . . . . ?
K1 C7 C8 C9 68.3(2) . . . . ?
C6 C7 C8 K1 -68.0(2) . . . . ?
O2 K1 C8 C7 -77.07(17) . . . . ?
O1 K1 C8 C7 -150.75(17) . . . . ?
O2 K1 C8 C7 5.43(17) 2_676 . . . ?
S1 K1 C8 C7 170.94(14) 2_666 . . . ?
S1 K1 C8 C7 110.95(16) . . . . ?
C9 K1 C8 C7 124.6(2) . . . . ?
C6 K1 C8 C7 30.13(15) . . . . ?
C5 K1 C8 C7 62.75(16) . . . . ?
C4 K1 C8 C7 95.17(18) . . . . ?
K1 K1 C8 C7 -34.29(17) 2_676 . . . ?
O2 K1 C8 C9 158.32(15) . . . . ?
O1 K1 C8 C9 84.64(15) . . . . ?
O2 K1 C8 C9 -119.18(15) 2_676 . . . ?
S1 K1 C8 C9 46.3(3) 2_666 . . . ?
S1 K1 C8 C9 -13.66(16) . . . . ?
C7 K1 C8 C9 -124.6(2) . . . . ?
C6 K1 C8 C9 -94.48(18) . . . . ?
C5 K1 C8 C9 -61.86(15) . . . . ?
C4 K1 C8 C9 -29.44(14) . . . . ?
K1 K1 C8 C9 -158.90(14) 2_676 . . . ?
C7 C8 C9 C4 0.3(4) . . . . ?
K1 C8 C9 C4 68.7(2) . . . . ?
C7 C8 C9 K1 -68.4(2) . . . . ?
C5 C4 C9 C8 -0.1(4) . . . . ?
C3 C4 C9 C8 179.5(2) . . . . ?
K1 C4 C9 C8 -67.9(2) . . . . ?
C5 C4 C9 K1 67.8(2) . . . . ?
C3 C4 C9 K1 -112.6(2) . . . . ?
O2 K1 C9 C8 -26.91(18) . . . . ?
O1 K1 C9 C8 -92.43(16) . . . . ?
O2 K1 C9 C8 68.78(16) 2_676 . . . ?
S1 K1 C9 C8 -157.85(13) 2_666 . . . ?
S1 K1 C9 C8 166.63(16) . . . . ?
C7 K1 C9 C8 29.98(15) . . . . ?
C6 K1 C9 C8 62.60(16) . . . . ?
C5 K1 C9 C8 95.22(17) . . . . ?
C4 K1 C9 C8 125.6(2) . . . . ?
K1 K1 C9 C8 27.18(18) 2_676 . . . ?
O2 K1 C9 C4 -152.51(13) . . . . ?
O1 K1 C9 C4 141.97(15) . . . . ?
O2 K1 C9 C4 -56.83(16) 2_676 . . . ?
S1 K1 C9 C4 76.55(16) 2_666 . . . ?
S1 K1 C9 C4 41.02(14) . . . . ?
C8 K1 C9 C4 -125.6(2) . . . . ?
C7 K1 C9 C4 -95.62(17) . . . . ?
C6 K1 C9 C4 -63.00(15) . . . . ?
C5 K1 C9 C4 -30.38(14) . . . . ?
K1 K1 C9 C4 -98.43(15) 2_676 . . . ?
