#------------------------------------------------------------------------------
#$Date: 2021-12-17 04:58:28 +0200 (Fri, 17 Dec 2021) $
#$Revision: 271492 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/39/2243953.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2243953
loop_
_publ_author_name
'Brennessel, William W.'
'Ellis, John E.'
_publ_section_title
;
Crystal structures of two novel iron isocyanides from the reaction of
2,6-dimethylphenyl isocyanide, CNXyl, with bis(anthracene)ferrate({-}1)
;
_journal_coeditor_code YZ2014
_journal_issue 1
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi 10.1107/S205698902101313X
_journal_volume 78
_journal_year 2022
_chemical_formula_iupac '[K (C9 H8 N1) (C12 H24 O6)]'
_chemical_formula_moiety 'C21 H32 K N O6'
_chemical_formula_sum 'C21 H32 K N O6'
_chemical_formula_weight 433.57
_chemical_name_systematic
(7-Methylindolin-1-ido-\kN)(1,4,7,10,13,16-hexaoxacyclooctadecane-\k^6^O)potassium
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2yn'
_space_group_name_H-M_alt 'P 1 21/n 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2018/3
_cell_angle_alpha 90
_cell_angle_beta 91.864(4)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.784(3)
_cell_length_b 9.754(3)
_cell_length_c 21.783(7)
_cell_measurement_reflns_used 937
_cell_measurement_temperature 173(2)
_cell_measurement_theta_max 24.98
_cell_measurement_theta_min 2.80
_cell_volume 2290.1(12)
_computing_cell_refinement
;
SAINT (Bruker, 2003)
;
_computing_data_collection
;
SMART (Bruker, 2003)
;
_computing_data_reduction
;
SAINT (Bruker, 2003)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR97 (Altomare et al., 1999)
;
_diffrn_ambient_temperature 173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type 'Bruker SMART CCD platform'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0615
_diffrn_reflns_av_unetI/netI 0.0468
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_k_max 11
_diffrn_reflns_limit_k_min -11
_diffrn_reflns_limit_l_max 25
_diffrn_reflns_limit_l_min -25
_diffrn_reflns_number 21112
_diffrn_reflns_theta_full 25.076
_diffrn_reflns_theta_max 25.076
_diffrn_reflns_theta_min 1.871
_diffrn_source 'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu 0.267
_exptl_absorpt_correction_T_max 1.0000
_exptl_absorpt_correction_T_min 0.8431
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour red-brown
_exptl_crystal_density_diffrn 1.258
_exptl_crystal_description block
_exptl_crystal_F_000 928
_exptl_crystal_size_max 0.24
_exptl_crystal_size_mid 0.18
_exptl_crystal_size_min 0.15
_refine_diff_density_max 0.579
_refine_diff_density_min -0.234
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.053
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 355
_refine_ls_number_reflns 4071
_refine_ls_number_restraints 195
_refine_ls_restrained_S_all 1.030
_refine_ls_R_factor_all 0.0866
_refine_ls_R_factor_gt 0.0586
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0838P)^2^+1.6493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1490
_refine_ls_wR_factor_ref 0.1698
_reflns_number_gt 2902
_reflns_number_total 4071
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file yz2014sup1.cif
_cod_data_source_block 3
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 2243953
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min 0.939
_shelx_estimated_absorpt_t_max 0.961
_shelx_hkl_file
;
-1 0 0 1.01 0.35 4
1 0 0 -0.36 0.44 1
1 0 0 -0.07 0.35 2
-2 0 0 42.72 2.97 4
2 0 0 37.59 3.09 1
2 0 0 43.71 3.08 2
2 0 0 42.41 3.17 3
4 0 0 567.30 37.51 1
4 0 0 559.49 39.46 3
-4 0 0 560.39 37.73 4
4 0 0 595.52 38.71 2
5 0 0 0.64 2.63 1
-5 0 0 5.64 2.04 4
6 0 0 185.78 12.66 3
-6 0 0 175.92 12.28 1
6 0 0 164.34 12.31 2
-6 0 0 167.23 11.96 4
7 0 0 -0.07 2.23 2
-7 0 0 3.95 2.31 4
-8 0 0 81.87 6.95 1
8 0 0 76.67 6.39 2
8 0 0 72.80 6.41 3
-8 0 0 71.30 6.10 4
-9 0 0 -2.71 3.66 1
9 0 0 2.02 2.84 2
-10 0 0 7.14 4.03 1
10 0 0 5.45 3.46 2
-11 0 0 10.25 4.62 1
11 0 0 15.24 4.08 2
12 0 0 -2.56 3.40 2
0 -1 0 0.85 0.40 2
0 1 0 2.21 0.63 4
0 1 0 0.85 0.50 3
1 1 0 3263.63 209.01 4
-1 1 0 3402.41 208.87 4
1 1 0 2998.97 218.10 3
-1 -1 0 3133.65 206.50 1
1 -1 0 3054.25 213.55 2
1 -1 0 3227.47 206.34 1
2 1 0 685.46 48.63 2
-2 -1 0 701.09 47.01 1
2 -1 0 702.95 48.64 2
2 -1 0 797.14 47.09 1
3 1 0 108.47 7.41 2
3 1 0 93.54 7.73 3
3 -1 0 112.34 7.44 1
-3 1 0 113.04 7.36 4
3 1 0 105.45 7.07 4
3 -1 0 106.12 7.36 2
3 -1 0 95.57 7.33 3
-3 -1 0 94.79 7.30 1
4 1 0 156.78 10.48 4
4 -1 0 147.85 10.93 3
4 1 0 166.69 11.29 3
4 1 0 155.21 10.93 2
4 -1 0 159.30 10.92 2
-4 -1 0 149.25 10.70 1
-4 1 0 146.12 10.68 4
4 -1 0 160.58 10.81 1
-5 -1 0 8.20 1.83 4
-5 1 0 11.31 2.38 4
5 -1 0 15.61 2.60 1
5 1 0 0.58 2.36 3
-5 -1 0 5.93 2.71 1
6 -1 0 17.62 2.56 2
6 -1 0 16.28 3.38 1
6 1 0 14.61 2.79 3
-6 -1 0 14.83 2.20 4
6 -1 0 12.22 2.27 3
-6 -1 0 15.03 2.84 1
-6 1 0 15.24 2.66 4
6 1 0 14.65 2.68 2
-7 -1 0 62.16 5.95 1
7 1 0 60.75 5.41 2
7 1 0 59.23 5.76 3
7 -1 0 62.79 5.43 3
-7 -1 0 65.88 5.25 4
-7 1 0 83.39 5.71 4
7 -1 0 62.99 5.54 2
8 1 0 7.05 3.06 2
8 1 0 0.31 2.82 3
-8 -1 0 7.51 2.94 4
-8 -1 0 7.37 3.63 1
-8 1 0 5.36 3.35 4
-8 1 0 4.25 3.70 1
8 -1 0 6.23 2.96 2
9 1 0 -0.52 3.36 3
9 1 0 5.98 3.08 2
9 -1 0 2.18 3.01 2
-9 1 0 2.01 3.87 1
-9 1 0 0.14 3.64 4
-9 -1 0 -2.14 3.63 1
-10 1 0 29.63 4.81 1
10 1 0 37.63 4.56 2
10 -1 0 31.37 4.12 2
-10 -1 0 39.49 5.21 1
-11 1 0 -4.01 3.92 1
11 1 0 -1.85 2.95 2
11 -1 0 1.59 3.47 2
-11 -1 0 -0.97 4.00 1
12 -1 0 6.98 3.52 2
-12 -1 0 4.23 4.45 1
12 1 0 -2.43 3.29 2
-12 1 0 4.71 4.58 1
0 2 0 1500.06 96.47 4
0 -2 0 1464.88 95.24 1
0 -2 0 1531.14 98.60 2
0 2 0 1368.04 100.67 3
-1 2 0 259.13 17.63 3
-1 -2 0 256.17 17.34 2
1 -2 0 266.71 17.35 2
1 2 0 247.80 17.80 3
-1 -2 0 250.89 16.62 1
1 -2 0 276.45 16.74 1
1 2 0 250.83 16.98 4
-1 2 0 224.86 17.09 4
2 -2 0 517.80 33.86 1
-2 -2 0 545.93 33.78 1
2 -2 0 491.59 35.01 2
-2 -2 0 485.82 35.00 2
2 2 0 518.75 34.18 4
2 2 0 495.74 35.88 3
-2 2 0 564.64 34.44 4
-3 2 0 41.34 3.83 4
3 -2 0 39.63 3.55 1
-3 -2 0 44.66 3.45 1
3 -2 0 47.01 3.39 2
3 2 0 41.91 3.38 2
3 2 0 31.18 3.71 3
3 2 0 42.60 3.18 4
4 2 0 429.37 31.52 2
4 2 0 466.20 32.42 3
4 -2 0 465.78 31.55 2
-4 -2 0 457.71 30.54 1
4 2 0 465.30 30.64 4
-4 2 0 493.13 30.99 4
-5 -2 0 699.90 46.07 1
5 -2 0 664.00 47.54 2
5 2 0 731.43 48.80 3
5 -2 0 733.25 46.20 1
5 2 0 688.03 46.26 4
5 2 0 658.84 47.56 2
-5 2 0 730.14 46.62 4
6 2 0 34.38 3.30 4
-6 2 0 43.63 4.29 4
6 2 0 24.66 4.51 3
-6 -2 0 39.67 4.24 1
6 -2 0 41.93 4.55 1
6 2 0 41.13 3.90 2
6 -2 0 46.74 3.88 2
-7 2 0 161.40 11.37 4
-7 -2 0 162.58 11.44 1
7 -2 0 146.41 11.38 2
-7 -2 0 145.12 10.77 4
7 -2 0 171.11 11.67 1
7 2 0 145.00 11.39 2
7 2 0 155.73 12.09 3
-8 -2 0 42.71 4.77 1
-8 2 0 42.04 4.91 4
8 2 0 29.15 3.78 2
8 2 0 24.49 4.48 3
8 -2 0 39.88 4.17 2
9 2 0 73.21 7.17 3
-9 2 0 76.49 6.76 4
9 2 0 73.93 6.54 2
9 -2 0 66.34 6.47 2
-9 2 0 83.80 7.32 1
-9 -2 0 69.85 6.95 1
-10 2 0 45.65 5.65 1
-10 -2 0 41.73 5.51 1
10 2 0 50.24 5.18 2
10 -2 0 46.26 4.79 2
10 2 0 39.52 5.67 3
-11 2 0 8.09 4.69 1
-11 -2 0 0.91 4.05 1
11 -2 0 9.44 3.82 2
11 2 0 3.55 3.74 2
-12 -2 0 -1.76 3.65 1
12 -2 0 0.15 3.37 2
12 2 0 -0.33 3.24 2
0 -3 0 0.44 0.96 1
0 3 0 -1.40 1.58 3
0 3 0 4.09 2.28 4
0 -3 0 0.64 1.24 2
1 -3 0 542.95 36.67 2
1 3 0 523.67 37.52 3
-1 3 0 538.01 37.37 3
1 -3 0 546.25 35.31 1
-1 -3 0 568.97 36.69 2
1 3 0 524.53 35.88 4
-2 3 0 5.77 2.17 4
-2 -3 0 3.30 1.32 2
2 3 0 3.28 1.68 4
2 -3 0 0.03 1.57 1
-2 -3 0 2.94 1.02 1
2 -3 0 3.31 1.29 2
-3 -3 0 273.82 19.37 2
3 -3 0 256.47 18.77 1
-3 3 0 298.61 19.29 4
3 -3 0 279.35 19.40 2
-3 -3 0 264.89 18.59 1
3 3 0 309.52 20.14 3
3 3 0 286.25 18.85 4
-4 -3 0 15.53 2.55 1
4 -3 0 16.14 2.71 1
4 3 0 17.20 2.40 2
-4 3 0 20.54 3.43 4
4 3 0 20.79 2.16 4
4 3 0 15.10 3.16 3
4 -3 0 20.26 2.33 2
5 3 0 294.44 20.09 2
-5 3 0 308.39 19.92 4
-5 -3 0 304.67 19.45 1
5 3 0 266.92 19.30 4
5 -3 0 299.45 19.63 1
5 3 0 273.57 20.77 3
5 -3 0 269.97 19.99 2
6 3 0 85.32 6.81 2
-6 3 0 86.91 7.13 4
6 -3 0 101.40 7.23 1
6 3 0 80.22 6.20 4
-6 -3 0 80.05 6.65 1
6 -3 0 71.28 6.54 2
6 3 0 92.28 7.52 3
7 -3 0 18.14 3.04 2
7 3 0 16.87 2.66 4
7 -3 0 22.87 4.35 1
-7 -3 0 20.09 3.65 1
7 3 0 24.55 3.36 2
-7 3 0 23.99 4.17 4
7 3 0 17.83 4.27 3
8 3 0 72.19 6.11 2
8 -3 0 52.95 6.24 1
-8 -3 0 71.20 6.37 1
8 3 0 71.12 6.84 3
8 -3 0 75.55 6.17 2
-8 3 0 74.21 6.73 4
-9 3 0 20.41 4.41 1
9 3 0 25.47 5.26 3
9 3 0 34.78 4.22 2
-9 3 0 28.14 5.05 4
-9 -3 0 28.07 4.30 1
9 -3 0 24.89 3.87 2
10 -3 0 19.80 4.00 2
10 3 0 27.46 5.06 3
-10 3 0 30.82 4.91 4
-10 3 0 30.24 4.96 1
-10 -3 0 30.21 4.83 1
10 3 0 32.22 4.41 2
11 -3 0 2.86 3.07 2
-11 3 0 3.93 4.45 1
11 3 0 6.03 3.89 2
-12 -3 0 0.97 4.18 1
12 -3 0 12.33 4.14 2
-12 3 0 2.25 4.52 1
12 3 0 4.24 3.95 2
0 -4 0 483.83 31.65 2
0 4 0 440.63 32.29 3
0 -4 0 466.20 30.27 1
1 4 0 3.98 2.14 4
-1 -4 0 1.47 1.82 2
-1 4 0 -3.55 2.60 4
1 -4 0 1.59 1.59 2
-1 -4 0 2.40 0.93 1
2 4 0 15.69 2.62 4
-2 -4 0 11.05 2.01 2
2 4 0 14.66 2.61 3
-2 4 0 5.20 1.94 3
2 -4 0 11.25 1.95 2
-2 -4 0 11.03 1.52 1
-2 4 0 14.98 3.01 4
2 -4 0 10.63 1.89 1
-3 -4 0 63.26 4.92 2
-3 4 0 60.34 5.43 4
3 4 0 61.13 4.76 4
3 -4 0 52.74 4.72 1
3 4 0 52.97 5.49 3
-3 -4 0 59.19 4.37 1
3 -4 0 58.85 4.76 2
4 -4 0 12.19 2.72 1
4 -4 0 12.40 2.51 2
-4 -4 0 14.98 2.30 1
-4 4 0 14.55 3.76 4
4 4 0 15.01 2.24 4
4 4 0 8.32 3.45 3
-4 -4 0 13.64 2.49 2
-5 -4 0 127.77 9.66 2
-5 4 0 140.39 10.15 4
5 -4 0 126.18 9.63 1
5 4 0 139.92 9.20 4
5 -4 0 121.22 9.54 2
-5 -4 0 133.52 9.31 1
5 4 0 117.23 10.20 3
6 4 0 91.81 7.56 3
6 -4 0 65.16 6.49 2
-6 -4 0 90.87 6.61 1
6 4 0 78.38 6.11 4
-6 -4 0 75.51 6.52 2
6 -4 0 81.66 6.96 1
-6 4 0 84.47 7.44 4
7 -4 0 147.39 10.84 1
7 -4 0 115.86 10.38 2
7 4 0 160.07 11.62 3
-7 4 0 154.44 11.17 4
-7 -4 0 133.85 10.30 1
7 4 0 133.39 10.57 2
8 -4 0 3.78 4.12 1
-8 -4 0 5.04 3.62 1
-8 4 0 16.85 4.85 4
8 4 0 8.02 3.42 2
8 4 0 20.74 4.75 3
8 -4 0 7.69 3.13 2
-9 4 0 5.42 4.64 4
9 4 0 -0.66 3.22 2
-9 -4 0 3.04 3.80 1
9 4 0 1.26 4.00 3
9 -4 0 8.51 3.26 2
10 4 0 19.89 5.39 3
-10 -4 0 8.96 3.97 1
-10 4 0 17.37 4.79 1
10 4 0 9.82 3.63 2
10 -4 0 10.72 3.72 2
-10 4 0 14.19 5.67 4
11 4 0 2.11 3.15 2
11 -4 0 1.94 3.62 2
11 4 0 10.64 4.89 3
-11 4 0 0.41 3.85 1
-11 -4 0 0.70 3.66 1
12 -4 0 1.68 3.64 2
12 4 0 -2.29 3.70 2
-12 4 0 0.45 3.91 1
0 -5 0 -1.77 1.89 2
1 -5 0 14.82 2.30 2
-1 -5 0 12.70 2.20 2
-1 5 0 11.25 2.43 3
1 -5 0 13.55 1.97 1
1 5 0 8.67 3.00 3
-1 5 0 14.94 3.64 4
-1 -5 0 8.81 1.60 1
1 5 0 12.65 2.84 4
2 -5 0 7.18 2.04 2
-2 -5 0 7.43 2.39 2
-2 -5 0 6.27 1.27 1
-2 5 0 8.72 3.16 4
2 5 0 1.47 2.79 3
2 5 0 7.84 2.55 4
2 -5 0 3.75 2.16 1
3 5 0 42.41 3.93 4
-3 -5 0 38.03 3.69 2
3 -5 0 40.68 3.87 2
3 -5 0 38.02 3.61 1
-3 -5 0 43.77 3.19 1
3 5 0 35.69 4.57 3
-3 5 0 35.22 4.63 4
-3 5 0 30.40 3.26 3
-4 -5 0 5.90 2.66 2
-4 -5 0 4.88 1.99 1
4 5 0 5.51 2.75 4
-4 5 0 6.86 4.38 4
4 -5 0 10.26 2.59 2
5 5 0 142.73 11.32 3
5 -5 0 141.28 10.41 2
-5 5 0 127.72 10.79 4
5 -5 0 133.57 10.28 1
-5 -5 0 148.46 9.87 1
-5 -5 0 131.55 10.43 2
5 5 0 145.68 10.03 4
6 5 0 0.42 3.51 3
6 -5 0 9.25 3.61 1
-6 -5 0 5.63 2.92 1
-6 5 0 1.22 4.74 4
-6 -5 0 3.64 2.97 2
6 -5 0 7.69 3.00 2
-7 -5 0 86.37 7.59 2
-7 -5 0 90.56 7.50 1
7 -5 0 93.17 7.66 2
7 5 0 101.43 8.85 3
7 -5 0 83.12 7.73 1
-7 5 0 109.69 8.96 4
-8 -5 0 2.01 3.35 2
8 5 0 3.49 4.38 3
8 -5 0 -0.92 2.41 2
-8 5 0 -1.73 4.82 4
9 -5 0 14.31 4.10 1
-9 5 0 10.52 5.03 4
9 -5 0 15.99 3.71 2
9 5 0 8.09 4.88 3
-9 -5 0 10.02 3.77 2
10 5 0 35.04 5.75 3
-10 -5 0 29.93 4.30 2
-10 5 0 40.81 5.08 1
-10 5 0 22.63 6.21 4
10 -5 0 32.72 4.58 2
11 -5 0 6.28 3.64 2
11 5 0 0.31 4.51 3
-11 -5 0 7.63 3.94 2
-11 5 0 -2.01 4.31 1
0 -6 0 261.54 16.70 1
0 6 0 265.75 18.28 3
0 6 0 249.11 17.66 4
0 -6 0 229.24 17.67 2
1 -6 0 38.91 3.40 1
-1 -6 0 34.18 3.67 2
-1 6 0 38.65 4.06 3
1 -6 0 34.19 3.73 2
1 6 0 34.69 4.26 3
1 6 0 35.47 4.30 4
-1 -6 0 33.71 2.97 1
-1 6 0 46.50 4.92 4
2 -6 0 79.05 5.98 1
-2 6 0 86.64 7.39 4
-2 -6 0 70.55 5.39 1
-2 6 0 57.84 6.22 3
2 6 0 83.66 7.14 3
-2 -6 0 82.97 6.45 2
2 -6 0 80.77 6.31 2
2 6 0 75.80 6.47 4
3 6 0 19.11 3.26 4
3 -6 0 9.85 2.70 2
-3 6 0 -2.22 2.51 3
-3 -6 0 13.82 3.28 2
-3 6 0 3.38 4.61 4
3 6 0 8.38 3.37 3
3 -6 0 13.15 2.93 1
4 -6 0 35.99 4.32 1
4 6 0 29.98 4.74 3
4 -6 0 39.74 4.27 2
-4 -6 0 37.44 4.31 2
4 6 0 41.81 4.32 4
-4 6 0 43.33 6.00 4
-5 -6 0 0.77 2.89 2
-5 6 0 -5.01 4.95 4
5 6 0 -3.33 3.60 3
5 -6 0 0.91 2.98 1
5 -6 0 -1.80 2.70 2
5 6 0 0.67 2.69 4
6 -6 0 23.00 3.63 2
6 -6 0 26.75 4.52 1
6 6 0 24.01 4.68 3
-6 6 0 11.40 5.70 4
-6 -6 0 20.54 4.13 2
7 6 0 86.21 8.09 3
-7 6 0 70.14 7.91 4
7 -6 0 95.06 7.69 1
7 -6 0 88.22 7.37 2
-7 -6 0 85.32 7.44 2
8 6 0 93.09 8.46 3
-8 6 0 87.22 8.40 4
-8 -6 0 71.89 7.05 2
8 -6 0 82.86 7.58 1
8 -6 0 71.61 7.07 2
9 6 0 95.50 8.64 3
-9 6 0 81.09 8.03 4
-9 -6 0 82.35 7.49 2
9 -6 0 65.96 6.98 2
-10 6 0 1.18 5.23 4
-10 -6 0 8.60 4.02 2
10 -6 0 -3.33 3.14 2
10 6 0 -0.74 4.64 3
-11 -6 0 7.79 4.32 2
11 -6 0 8.46 3.84 2
-11 6 0 3.68 4.65 1
0 7 0 -2.33 2.68 3
0 7 0 1.38 3.56 4
1 7 0 4.36 3.74 4
1 7 0 0.37 3.60 3
-1 7 0 7.74 4.35 4
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1 -3 -24 23.07 5.32 3
1 3 -24 18.79 4.97 3
-1 3 24 9.79 4.52 4
-1 -3 24 12.07 4.83 1
0 -3 24 7.67 4.76 1
0 -3 -24 4.54 4.56 3
0 3 24 1.70 4.42 4
0 3 -24 3.20 4.15 3
-1 3 -24 20.99 5.02 3
-1 -3 -24 26.43 5.42 3
1 -3 24 30.55 5.90 1
1 3 24 22.33 5.23 4
-1 3 -24 30.27 4.83 4
2 3 24 0.95 4.64 4
-2 -3 -24 6.69 4.70 3
2 -3 24 2.85 4.72 1
-2 3 -24 6.41 4.74 4
-2 3 -24 8.42 4.16 3
-3 -3 -24 2.75 4.04 3
-3 3 -24 2.44 4.64 4
3 3 24 -1.75 4.59 4
3 -3 24 0.89 4.79 1
-3 3 -24 -0.12 3.94 3
2 4 -24 3.57 4.57 3
-2 -4 24 14.95 4.82 1
2 -4 -24 9.39 4.20 3
-2 4 24 18.17 4.85 4
-1 4 24 -3.63 4.03 4
1 -4 -24 1.04 4.65 3
-1 -4 24 -3.03 4.12 1
0 -4 24 46.79 5.61 1
0 4 -24 37.06 5.63 3
0 -4 -24 40.73 5.79 3
0 4 24 38.31 5.71 4
-1 -4 -24 -4.99 4.06 3
1 4 24 3.48 4.33 4
-1 4 -24 -1.96 4.18 3
-3 0 25 11.60 4.61 1
3 0 -25 1.84 4.18 3
-2 0 25 3.50 4.06 1
2 0 -25 5.47 3.73 3
-1 0 25 20.44 4.94 1
1 0 -25 12.37 4.58 3
0 0 -25 -4.11 3.95 3
0 0 25 -0.03 4.02 1
0 0 25 -2.03 3.99 4
1 0 25 12.70 4.99 1
-1 0 -25 16.02 4.83 3
1 0 25 31.25 5.84 4
-2 0 -25 -0.16 4.06 3
2 0 25 0.26 4.37 4
-3 0 -25 4.99 4.56 3
3 0 25 3.21 4.62 4
-3 1 25 0.10 4.08 1
-3 -1 25 -1.73 3.11 1
3 -1 -25 4.80 3.76 3
3 1 -25 -1.99 3.28 3
-2 -1 25 7.03 4.06 1
2 -1 -25 0.28 3.77 3
2 1 -25 3.83 3.62 3
-2 1 25 9.29 4.15 1
1 1 -25 43.39 5.98 3
1 -1 -25 40.33 5.88 3
-1 -1 25 49.63 6.07 1
0 1 -25 6.72 4.21 3
0 1 25 0.91 4.11 1
0 -1 25 -3.13 4.40 1
0 1 25 5.72 4.55 4
0 -1 -25 2.94 3.53 3
1 -1 25 22.64 5.17 1
1 1 25 12.46 5.22 4
1 1 25 15.06 4.75 1
-1 -1 -25 20.86 5.01 3
1 -1 25 23.38 4.93 4
-1 1 -25 14.87 4.91 3
2 -1 25 -2.82 4.16 4
-2 -1 -25 9.98 4.67 3
2 -1 25 -4.44 4.51 1
2 1 25 -2.28 4.73 1
2 1 25 4.54 4.13 4
-2 1 -25 4.13 3.87 3
3 -2 -25 2.83 3.46 3
3 2 -25 -3.08 3.73 3
-2 2 25 15.40 4.51 1
-2 -2 25 8.48 4.23 1
2 -2 -25 19.65 5.24 3
2 2 -25 21.94 5.01 3
-1 -2 25 0.69 4.47 1
1 -2 -25 7.61 4.31 3
-1 2 25 8.92 4.86 4
1 2 -25 7.79 4.47 3
-1 2 25 -4.29 3.95 1
0 2 25 56.47 6.42 4
0 2 -25 58.24 6.65 3
0 2 25 61.22 6.43 1
0 -2 -25 56.25 6.54 3
0 -2 25 49.03 6.28 1
-1 2 -25 -5.36 4.17 4
1 2 25 -4.70 4.00 4
-1 -2 -25 -0.93 4.72 3
2 2 25 11.59 4.92 4
2 -2 25 9.85 5.03 1
-2 2 -25 22.47 4.95 4
-2 2 -25 11.23 4.59 3
-2 -2 -25 8.15 4.83 3
-1 3 25 16.03 4.85 4
1 -3 -25 10.78 4.67 3
1 3 -25 10.91 4.71 3
0 3 25 4.08 4.27 4
0 3 -25 2.31 4.13 3
0 0 0 0.00 0.00 0
;
_shelx_hkl_checksum 94741
_shelx_res_file
;
TITL 03207 in P2(1)/n
03207.res
created by SHELXL-2018/3 at 13:24:33 on 06-Oct-2021
CELL 0.71073 10.7840 9.7542 21.7830 90.000 91.864 90.000
ZERR 4.00 0.0033 0.0029 0.0065 0.000 0.004 0.000
LATT 1
SYMM 0.5-X, 0.5+Y, 0.5-Z
SFAC C H N O K
UNIT 84 128 4 24 4
TEMP -100
SIZE 0.24 0.18 0.15
L.S. 12
BOND $H
FMAP 2
PLAN 8
ACTA
CONF
LIST 4
HTAB
SIMU 0.01 0.02 1.2
REM RIGU N1 > C9
RIGU N1' > C9'
SADI 0.01 C1 C9 C1' C9'
WGHT 0.083800 1.649300
FVAR 0.46545 0.90485
K1 5 0.478671 0.109159 0.687631 11.00000 0.04649 0.03624 =
0.03782 -0.00119 0.00112 -0.00070
PART 1
N1 3 0.679934 0.140553 0.612887 21.00000 0.04404 0.03980 =
0.04558 -0.00200 0.00622 -0.00496
C1 1 0.770476 0.042142 0.614192 21.00000 0.05079 0.04279 =
0.04382 0.00232 -0.00181 -0.00240
AFIX 43
H1 2 0.765129 -0.039544 0.637708 21.00000 -1.20000
AFIX 0
C2 1 0.724944 0.237897 0.574105 21.00000 0.03657 0.03525 =
0.03569 -0.00738 -0.00275 -0.00618
C3 1 0.667503 0.361792 0.556051 21.00000 0.04701 0.03784 =
0.04422 -0.00837 -0.00592 -0.00568
C4 1 0.730947 0.444881 0.516610 21.00000 0.06151 0.03959 =
0.05234 0.00301 -0.01263 -0.00407
AFIX 43
H4 2 0.694709 0.529528 0.504037 21.00000 -1.20000
AFIX 0
C5 1 0.846313 0.409007 0.494569 21.00000 0.05943 0.06032 =
0.05275 0.01540 -0.00356 -0.01516
AFIX 43
H5 2 0.886958 0.469650 0.467653 21.00000 -1.20000
AFIX 0
C6 1 0.901978 0.288150 0.510992 21.00000 0.04499 0.06902 =
0.04777 0.01012 0.00316 -0.00915
AFIX 43
H6 2 0.980133 0.264237 0.495166 21.00000 -1.20000
AFIX 0
C7 1 0.842686 0.199585 0.551464 21.00000 0.03962 0.04900 =
0.03912 0.00108 -0.00328 -0.00584
C8 1 0.544869 0.398525 0.580912 21.00000 0.06183 0.04087 =
0.07397 -0.00536 0.00392 0.00999
AFIX 137
H8A 2 0.517177 0.486450 0.563550 21.00000 -1.50000
H8B 2 0.552535 0.406093 0.625736 21.00000 -1.50000
H8C 2 0.484182 0.327207 0.569810 21.00000 -1.50000
AFIX 0
C9 1 0.869792 0.071810 0.578516 21.00000 0.04028 0.05155 =
0.04883 0.00407 -0.00172 0.00369
AFIX 43
H9 2 0.941701 0.017349 0.573247 21.00000 -1.20000
AFIX 0
PART 5
SAME N1 > C9
N1' 3 0.607876 0.246453 0.611861 -21.00000 0.03680 0.02542 =
0.03928 -0.00812 -0.00163 -0.00593
C1' 1 0.567368 0.369578 0.588067 -21.00000 0.05927 0.03205 =
0.06883 0.00466 0.00423 0.00347
AFIX 43
H1' 2 0.491531 0.409632 0.599970 -21.00000 -1.20000
AFIX 0
C2' 1 0.716057 0.227911 0.581271 -21.00000 0.03850 0.03640 =
0.03994 -0.00547 -0.00030 -0.00393
C3' 1 0.800270 0.118697 0.589457 -21.00000 0.04094 0.04341 =
0.04158 -0.00152 -0.00431 0.00083
C4' 1 0.904020 0.121431 0.554337 -21.00000 0.03992 0.05009 =
0.04321 0.00116 -0.00402 -0.00153
AFIX 43
H4' 2 0.961602 0.047874 0.557570 -21.00000 -1.20000
AFIX 0
C5' 1 0.927153 0.229302 0.514037 -21.00000 0.05067 0.06654 =
0.05014 0.01234 -0.00178 -0.00379
AFIX 43
H5' 2 0.999937 0.226918 0.490635 -21.00000 -1.20000
AFIX 0
C6' 1 0.848525 0.337373 0.507405 -21.00000 0.05129 0.06142 =
0.04935 0.01553 -0.00022 -0.00715
AFIX 43
H6' 2 0.865659 0.409039 0.479391 -21.00000 -1.20000
AFIX 0
C7' 1 0.741456 0.341989 0.542476 -21.00000 0.05107 0.04180 =
0.04372 -0.00139 -0.00478 -0.00698
C8' 1 0.776610 0.011493 0.637060 -21.00000 0.03925 0.04833 =
0.04892 0.00386 0.01157 0.02053
AFIX 137
H8D 2 0.849934 -0.047214 0.642319 -21.00000 -1.50000
H8E 2 0.705141 -0.044390 0.623772 -21.00000 -1.50000
H8F 2 0.759299 0.056058 0.676182 -21.00000 -1.50000
AFIX 0
C9' 1 0.641564 0.432245 0.546232 -21.00000 0.05287 0.03783 =
0.04830 -0.00093 -0.00785 -0.00544
AFIX 43
H9' 2 0.628112 0.516371 0.525073 -21.00000 -1.20000
AFIX 0
PART 0
O1 4 0.493650 0.252742 0.800775 11.00000 0.07482 0.10350 =
0.06580 -0.03319 0.00742 -0.00920
C10 1 0.542268 0.183408 0.852936 11.00000 0.10438 0.14246 =
0.04147 -0.02199 -0.00143 -0.05192
AFIX 23
H10A 2 0.473722 0.140953 0.875365 11.00000 -1.20000
H10B 2 0.584995 0.249668 0.880795 11.00000 -1.20000
AFIX 0
C11 1 0.631618 0.075044 0.834593 11.00000 0.08276 0.15771 =
0.05483 0.01351 -0.01893 -0.01743
AFIX 23
H11A 2 0.700394 0.117054 0.812171 11.00000 -1.20000
H11B 2 0.667180 0.028987 0.871642 11.00000 -1.20000
AFIX 0
O2 4 0.569764 -0.020558 0.797080 11.00000 0.07145 0.10442 =
0.05215 0.01426 -0.00325 0.00603
C12 1 0.642723 -0.138729 0.786795 11.00000 0.09883 0.13564 =
0.06680 0.03757 -0.00111 0.05885
AFIX 23
H12A 2 0.663983 -0.184421 0.826332 11.00000 -1.20000
H12B 2 0.720798 -0.112539 0.767181 11.00000 -1.20000
AFIX 0
C13 1 0.569530 -0.233866 0.745837 11.00000 0.11703 0.06971 =
0.08737 0.03478 0.02954 0.03913
AFIX 23
H13A 2 0.616207 -0.320085 0.740140 11.00000 -1.20000
H13B 2 0.489695 -0.256513 0.764607 11.00000 -1.20000
AFIX 0
O3 4 0.548152 -0.170860 0.690207 11.00000 0.08508 0.04460 =
0.07199 0.01116 0.01350 0.00673
C14 1 0.484433 -0.256608 0.647710 11.00000 0.10983 0.03510 =
0.13042 -0.01306 -0.00152 0.00216
AFIX 23
H14A 2 0.404047 -0.284974 0.664362 11.00000 -1.20000
H14B 2 0.534049 -0.340079 0.640399 11.00000 -1.20000
AFIX 0
C15 1 0.462973 -0.181464 0.589284 11.00000 0.11081 0.05641 =
0.09231 -0.03157 -0.00186 0.00591
AFIX 23
H15A 2 0.541755 -0.141718 0.575414 11.00000 -1.20000
H15B 2 0.430216 -0.244508 0.557041 11.00000 -1.20000
AFIX 0
O4 4 0.376514 -0.076536 0.599858 11.00000 0.07037 0.05604 =
0.06913 -0.01436 0.00277 -0.00982
C16 1 0.356229 0.006274 0.547685 11.00000 0.06426 0.08044 =
0.04338 -0.01160 -0.00078 -0.00791
AFIX 23
H16A 2 0.336048 -0.051851 0.511466 11.00000 -1.20000
H16B 2 0.432230 0.059113 0.539340 11.00000 -1.20000
AFIX 0
C17 1 0.251637 0.101879 0.558755 11.00000 0.05639 0.09928 =
0.04966 0.00225 -0.00686 -0.01637
AFIX 23
H17A 2 0.232187 0.155687 0.521127 11.00000 -1.20000
H17B 2 0.176785 0.049111 0.569190 11.00000 -1.20000
AFIX 0
O5 4 0.285036 0.190337 0.607161 11.00000 0.04748 0.06812 =
0.06548 0.00551 -0.00018 0.00406
C18 1 0.187122 0.274311 0.625229 11.00000 0.04800 0.06496 =
0.08452 0.01691 0.00410 0.01333
AFIX 23
H18A 2 0.123904 0.218585 0.645761 11.00000 -1.20000
H18B 2 0.147260 0.318732 0.588798 11.00000 -1.20000
AFIX 0
C19 1 0.237745 0.380028 0.668116 11.00000 0.05199 0.05910 =
0.12831 0.00728 0.00833 0.00988
AFIX 23
H19A 2 0.300098 0.436117 0.647146 11.00000 -1.20000
H19B 2 0.170037 0.441474 0.680668 11.00000 -1.20000
AFIX 0
O6 4 0.293017 0.317957 0.720294 11.00000 0.06824 0.06115 =
0.10232 -0.02492 0.00663 0.00433
C20 1 0.348838 0.413380 0.760413 11.00000 0.08376 0.08308 =
0.16683 -0.07837 -0.01794 0.01657
AFIX 23
H20A 2 0.286899 0.482739 0.772129 11.00000 -1.20000
H20B 2 0.416627 0.461167 0.739537 11.00000 -1.20000
AFIX 0
C21 1 0.398672 0.344719 0.815417 11.00000 0.08981 0.16183 =
0.14127 -0.10388 0.00122 0.01275
AFIX 23
H21A 2 0.431752 0.414059 0.844821 11.00000 -1.20000
H21B 2 0.331291 0.294250 0.835385 11.00000 -1.20000
AFIX 0
HKLF 4
REM 03207 in P2(1)/n
REM wR2 = 0.169815, GooF = S = 1.05316, Restrained GooF = 1.03003 for all data
REM R1 = 0.058616 for 2902 Fo > 4sig(Fo) and 0.086598 for all 4071 data
REM 355 parameters refined using 195 restraints
END
WGHT 0.0840 1.6435
REM No hydrogen bonds found for HTAB generation
REM Highest difference peak 0.579, deepest hole -0.234, 1-sigma level 0.066
Q1 1 0.4391 -0.1442 0.6377 11.00000 0.05 0.58
Q2 1 0.2659 0.2872 0.6646 11.00000 0.05 0.55
Q3 1 0.3904 0.3129 0.7720 11.00000 0.05 0.53
Q4 1 0.2872 0.0533 0.5977 11.00000 0.05 0.49
Q5 1 0.4321 0.1047 0.6512 11.00000 0.05 0.48
Q6 1 0.5487 -0.1247 0.7546 11.00000 0.05 0.46
Q7 1 0.5205 0.1030 0.7255 11.00000 0.05 0.44
Q8 1 0.5726 0.1357 0.8075 11.00000 0.05 0.42
;
_shelx_res_checksum 17682
loop_
_space_group_symop_operation_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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K K1 0.47867(6) 0.10916(7) 0.68763(3) 0.0402(2) Uani d 1 . .
N N1 0.6799(3) 0.1406(3) 0.61289(13) 0.0430(7) Uani d 0.905(3) A 1
C C1 0.7705(4) 0.0421(5) 0.61419(19) 0.0459(10) Uani d 0.905(3) A 1
H H1 0.765129 -0.039544 0.637708 0.055 Uiso calc 0.905(3) A 1
C C2 0.7249(8) 0.2379(9) 0.5741(6) 0.0359(8) Uani d 0.905(3) A 1
C C3 0.6675(3) 0.3618(4) 0.55605(16) 0.0432(9) Uani d 0.905(3) A 1
C C4 0.7309(4) 0.4449(4) 0.51661(17) 0.0515(9) Uani d 0.905(3) A 1
H H4 0.694709 0.529528 0.504037 0.062 Uiso calc 0.905(3) A 1
C C5 0.8463(4) 0.4090(4) 0.49457(19) 0.0576(10) Uani d 0.905(3) A 1
H H5 0.886958 0.469650 0.467653 0.069 Uiso calc 0.905(3) A 1
C C6 0.9020(4) 0.2882(5) 0.5110(2) 0.0539(11) Uani d 0.905(3) A 1
H H6 0.980133 0.264237 0.495166 0.065 Uiso calc 0.905(3) A 1
C C7 0.8427(3) 0.1996(4) 0.55146(15) 0.0427(8) Uani d 0.905(3) A 1
C C8 0.5449(6) 0.3985(6) 0.5809(4) 0.0589(13) Uani d 0.905(3) A 1
H H8A 0.517177 0.486450 0.563550 0.088 Uiso calc 0.905(3) A 1
H H8B 0.552535 0.406093 0.625736 0.088 Uiso calc 0.905(3) A 1
H H8C 0.484182 0.327207 0.569810 0.088 Uiso calc 0.905(3) A 1
C C9 0.8698(3) 0.0718(4) 0.57852(17) 0.0470(9) Uani d 0.905(3) A 1
H H9 0.941701 0.017349 0.573247 0.056 Uiso calc 0.905(3) A 1
N N1' 0.6079(19) 0.246(2) 0.6119(10) 0.034(5) Uani d 0.095(3) A 5
C C1' 0.567(5) 0.370(5) 0.588(3) 0.053(7) Uani d 0.095(3) A 5
H H1' 0.491531 0.409632 0.599970 0.064 Uiso calc 0.095(3) A 5
C C2' 0.716(8) 0.228(9) 0.581(6) 0.038(3) Uani d 0.095(3) A 5
C C3' 0.800(2) 0.119(3) 0.5895(13) 0.042(3) Uani d 0.095(3) A 5
C C4' 0.904(3) 0.121(3) 0.5543(14) 0.045(3) Uani d 0.095(3) A 5
H H4' 0.961602 0.047874 0.557570 0.053 Uiso calc 0.095(3) A 5
C C5' 0.927(3) 0.229(4) 0.514(2) 0.056(5) Uani d 0.095(3) A 5
H H5' 0.999937 0.226918 0.490635 0.067 Uiso calc 0.095(3) A 5
C C6' 0.849(3) 0.337(4) 0.5074(19) 0.054(4) Uani d 0.095(3) A 5
H H6' 0.865659 0.409039 0.479391 0.065 Uiso calc 0.095(3) A 5
C C7' 0.741(2) 0.342(3) 0.5425(14) 0.046(3) Uani d 0.095(3) A 5
C C8' 0.777(4) 0.011(4) 0.6371(18) 0.045(7) Uani d 0.095(3) A 5
H H8D 0.849934 -0.047214 0.642319 0.068 Uiso calc 0.095(3) A 5
H H8E 0.705141 -0.044390 0.623772 0.068 Uiso calc 0.095(3) A 5
H H8F 0.759299 0.056058 0.676182 0.068 Uiso calc 0.095(3) A 5
C C9' 0.642(3) 0.432(3) 0.5462(15) 0.047(3) Uani d 0.095(3) A 5
H H9' 0.628112 0.516371 0.525073 0.056 Uiso calc 0.095(3) A 5
O O1 0.4936(3) 0.2527(4) 0.80078(13) 0.0813(9) Uani d 1 . .
C C10 0.5423(5) 0.1834(6) 0.85294(19) 0.0962(18) Uani d 1 . .
H H10A 0.473722 0.140953 0.875365 0.115 Uiso calc 1 . .
H H10B 0.584995 0.249668 0.880795 0.115 Uiso calc 1 . .
C C11 0.6316(5) 0.0750(7) 0.8346(2) 0.0989(18) Uani d 1 . .
H H11A 0.700394 0.117054 0.812171 0.119 Uiso calc 1 . .
H H11B 0.667180 0.028987 0.871642 0.119 Uiso calc 1 . .
O O2 0.5698(3) -0.0206(3) 0.79708(12) 0.0761(8) Uani d 1 . .
C C12 0.6427(5) -0.1387(6) 0.7868(2) 0.1005(19) Uani d 1 . .
H H12A 0.663983 -0.184421 0.826332 0.121 Uiso calc 1 . .
H H12B 0.720798 -0.112539 0.767181 0.121 Uiso calc 1 . .
C C13 0.5695(5) -0.2339(5) 0.7458(2) 0.0908(16) Uani d 1 . .
H H13A 0.616207 -0.320085 0.740140 0.109 Uiso calc 1 . .
H H13B 0.489695 -0.256513 0.764607 0.109 Uiso calc 1 . .
O O3 0.5482(3) -0.1709(3) 0.69021(12) 0.0670(7) Uani d 1 . .
C C14 0.4844(5) -0.2566(4) 0.6477(3) 0.0919(15) Uani d 1 . .
H H14A 0.404047 -0.284974 0.664362 0.110 Uiso calc 1 . .
H H14B 0.534049 -0.340079 0.640399 0.110 Uiso calc 1 . .
C C15 0.4630(5) -0.1815(5) 0.5893(2) 0.0866(14) Uani d 1 . .
H H15A 0.541755 -0.141718 0.575414 0.104 Uiso calc 1 . .
H H15B 0.430216 -0.244508 0.557041 0.104 Uiso calc 1 . .
O O4 0.3765(2) -0.0765(3) 0.59986(12) 0.0652(7) Uani d 1 . .
C C16 0.3562(4) 0.0063(4) 0.54769(16) 0.0627(10) Uani d 1 . .
H H16A 0.336048 -0.051851 0.511466 0.075 Uiso calc 1 . .
H H16B 0.432230 0.059113 0.539340 0.075 Uiso calc 1 . .
C C17 0.2516(4) 0.1019(5) 0.55876(17) 0.0686(11) Uani d 1 . .
H H17A 0.232187 0.155687 0.521127 0.082 Uiso calc 1 . .
H H17B 0.176785 0.049111 0.569190 0.082 Uiso calc 1 . .
O O5 0.2850(2) 0.1903(3) 0.60716(11) 0.0604(7) Uani d 1 . .
C C18 0.1871(3) 0.2743(4) 0.62523(19) 0.0658(10) Uani d 1 . .
H H18A 0.123904 0.218585 0.645761 0.079 Uiso calc 1 . .
H H18B 0.147260 0.318732 0.588798 0.079 Uiso calc 1 . .
C C19 0.2377(4) 0.3800(4) 0.6681(2) 0.0797(13) Uani d 1 . .
H H19A 0.300098 0.436117 0.647146 0.096 Uiso calc 1 . .
H H19B 0.170037 0.441474 0.680668 0.096 Uiso calc 1 . .
O O6 0.2930(3) 0.3180(3) 0.72029(15) 0.0772(8) Uani d 1 . .
C C20 0.3488(5) 0.4134(5) 0.7604(3) 0.112(2) Uani d 1 . .
H H20A 0.286899 0.482739 0.772129 0.134 Uiso calc 1 . .
H H20B 0.416627 0.461167 0.739537 0.134 Uiso calc 1 . .
C C21 0.3987(6) 0.3447(8) 0.8154(3) 0.131(3) Uani d 1 . .
H H21A 0.431752 0.414059 0.844821 0.157 Uiso calc 1 . .
H H21B 0.331291 0.294250 0.835385 0.157 Uiso calc 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
K1 0.0465(4) 0.0362(4) 0.0378(4) -0.0007(3) 0.0011(3) -0.0012(3)
N1 0.0440(16) 0.0398(16) 0.0456(16) -0.0050(13) 0.0062(13) -0.0020(12)
C1 0.051(2) 0.043(2) 0.044(3) -0.0024(19) -0.0018(19) 0.0023(18)
C2 0.037(2) 0.035(2) 0.036(4) -0.006(2) -0.0028(14) -0.0074(15)
C3 0.047(2) 0.038(2) 0.0442(19) -0.0057(17) -0.0059(16) -0.0084(16)
C4 0.062(2) 0.0396(19) 0.052(2) -0.0041(17) -0.0126(18) 0.0030(16)
C5 0.059(2) 0.060(3) 0.053(2) -0.015(2) -0.0036(18) 0.015(2)
C6 0.045(3) 0.069(3) 0.048(2) -0.009(2) 0.003(2) 0.010(2)
C7 0.0396(18) 0.049(2) 0.0391(18) -0.0058(16) -0.0033(14) 0.0011(15)
C8 0.062(3) 0.041(3) 0.074(4) 0.010(2) 0.004(3) -0.005(2)
C9 0.040(2) 0.052(2) 0.049(2) 0.0037(16) -0.0017(16) 0.0041(17)
N1' 0.037(10) 0.025(9) 0.039(12) -0.006(7) -0.002(8) -0.008(7)
C1' 0.059(13) 0.032(13) 0.069(15) 0.003(9) 0.004(12) 0.005(11)
C2' 0.038(6) 0.036(6) 0.040(7) -0.004(5) 0.000(6) -0.005(6)
C3' 0.041(6) 0.043(6) 0.042(7) 0.001(5) -0.004(6) -0.002(6)
C4' 0.040(6) 0.050(7) 0.043(7) -0.002(6) -0.004(6) 0.001(6)
C5' 0.051(9) 0.067(9) 0.050(9) -0.004(7) -0.002(8) 0.012(8)
C6' 0.051(6) 0.061(7) 0.049(7) -0.007(6) 0.000(6) 0.016(6)
C7' 0.051(6) 0.042(6) 0.044(7) -0.007(5) -0.005(5) -0.001(6)
C8' 0.039(14) 0.048(13) 0.049(16) 0.021(11) 0.012(12) 0.004(10)
C9' 0.053(6) 0.038(6) 0.048(7) -0.005(6) -0.008(6) -0.001(6)
O1 0.0748(19) 0.103(2) 0.0658(18) -0.0092(17) 0.0074(14) -0.0332(16)
C10 0.104(4) 0.142(5) 0.041(2) -0.052(4) -0.001(2) -0.022(3)
C11 0.083(3) 0.158(5) 0.055(3) -0.017(4) -0.019(2) 0.014(3)
O2 0.0715(18) 0.104(2) 0.0522(15) 0.0060(17) -0.0033(13) 0.0143(15)
C12 0.099(4) 0.136(5) 0.067(3) 0.059(4) -0.001(3) 0.038(3)
C13 0.117(4) 0.070(3) 0.087(3) 0.039(3) 0.030(3) 0.035(3)
O3 0.0851(19) 0.0446(14) 0.0720(17) 0.0067(13) 0.0135(14) 0.0112(13)
C14 0.110(4) 0.035(2) 0.130(4) 0.002(2) -0.002(3) -0.013(3)
C15 0.111(4) 0.056(3) 0.092(3) 0.006(3) -0.002(3) -0.032(2)
O4 0.0704(17) 0.0560(15) 0.0691(17) -0.0098(13) 0.0028(13) -0.0144(13)
C16 0.064(2) 0.080(3) 0.0434(19) -0.008(2) -0.0008(16) -0.0116(19)
C17 0.056(2) 0.099(3) 0.050(2) -0.016(2) -0.0069(17) 0.002(2)
O5 0.0475(14) 0.0681(16) 0.0655(16) 0.0041(12) -0.0002(11) 0.0055(13)
C18 0.048(2) 0.065(2) 0.085(3) 0.0133(18) 0.0041(19) 0.017(2)
C19 0.052(2) 0.059(2) 0.128(4) 0.010(2) 0.008(2) 0.007(3)
O6 0.0682(18) 0.0612(17) 0.102(2) 0.0043(14) 0.0066(16) -0.0249(16)
C20 0.084(3) 0.083(4) 0.167(6) 0.017(3) -0.018(4) -0.078(4)
C21 0.090(4) 0.162(6) 0.141(5) 0.013(4) 0.001(4) -0.104(5)
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1' K1 O5 . . 81.9(5) ?
N1 K1 O5 . . 100.57(8) ?
N1' K1 O4 . . 96.1(5) ?
N1 K1 O4 . . 88.22(8) ?
O5 K1 O4 . . 59.44(8) ?
N1' K1 O3 . . 111.5(4) ?
N1 K1 O3 . . 84.63(8) ?
O5 K1 O3 . . 118.50(8) ?
O4 K1 O3 . . 59.55(8) ?
N1' K1 O1 . . 106.5(5) ?
N1 K1 O1 . . 115.63(9) ?
O5 K1 O1 . . 115.17(9) ?
O4 K1 O1 . . 155.96(9) ?
O3 K1 O1 . . 116.85(10) ?
N1' K1 O2 . . 126.2(5) ?
N1 K1 O2 . . 106.60(9) ?
O5 K1 O2 . . 151.81(8) ?
O4 K1 O2 . . 113.42(9) ?
O3 K1 O2 . . 58.04(9) ?
O1 K1 O2 . . 58.86(10) ?
N1' K1 O6 . . 100.4(4) ?
N1 K1 O6 . . 127.88(9) ?
O5 K1 O6 . . 57.22(8) ?
O4 K1 O6 . . 110.57(8) ?
O3 K1 O6 . . 147.10(8) ?
O1 K1 O6 . . 58.04(9) ?
O2 K1 O6 . . 108.81(9) ?
N1' K1 C16 . . 77.5(5) ?
N1 K1 C16 . . 78.26(9) ?
O5 K1 C16 . . 42.97(9) ?
O4 K1 C16 . . 23.51(9) ?
O3 K1 C16 . . 80.18(9) ?
O1 K1 C16 . . 157.82(10) ?
O2 K1 C16 . . 136.59(10) ?
O6 K1 C16 . . 99.85(9) ?
N1' K1 C1' . . 19.5(5) ?
O5 K1 C1' . . 67.6(12) ?
O4 K1 C1' . . 98.9(16) ?
O3 K1 C1' . . 129.5(8) ?
O1 K1 C1' . . 99.9(15) ?
O2 K1 C1' . . 138.5(14) ?
O6 K1 C1' . . 81.4(5) ?
C16 K1 C1' . . 76.5(16) ?
C1 N1 C2 . . 103.4(3) ?
C1 N1 K1 . . 118.8(2) ?
C2 N1 K1 . . 137.6(2) ?
N1 C1 C9 . . 114.1(4) ?
N1 C1 H1 . . 122.9 ?
C9 C1 H1 . . 122.9 ?
N1 C2 C3 . . 127.3(3) ?
N1 C2 C7 . . 111.6(3) ?
C3 C2 C7 . . 121.1(3) ?
C4 C3 C2 . . 117.1(4) ?
C4 C3 C8 . . 123.3(4) ?
C2 C3 C8 . . 119.5(4) ?
C3 C4 C5 . . 122.3(4) ?
C3 C4 H4 . . 118.9 ?
C5 C4 H4 . . 118.9 ?
C6 C5 C4 . . 121.1(4) ?
C6 C5 H5 . . 119.4 ?
C4 C5 H5 . . 119.4 ?
C5 C6 C7 . . 119.4(4) ?
C5 C6 H6 . . 120.3 ?
C7 C6 H6 . . 120.3 ?
C6 C7 C9 . . 135.8(4) ?
C6 C7 C2 . . 119.0(4) ?
C9 C7 C2 . . 105.2(3) ?
C3 C8 H8A . . 109.5 ?
C3 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C3 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C1 C9 C7 . . 105.6(4) ?
C1 C9 H9 . . 127.2 ?
C7 C9 H9 . . 127.2 ?
C1' N1' C2' . . 101.3(16) ?
C1' N1' K1 . . 121.7(14) ?
C2' N1' K1 . . 136.8(15) ?
N1' C1' C9' . . 117.0(19) ?
N1' C1' K1 . . 38.8(10) ?
C9' C1' K1 . . 155.7(16) ?
N1' C1' H1' . . 121.5 ?
C9' C1' H1' . . 121.5 ?
K1 C1' H1' . . 82.8 ?
N1' C2' C3' . . 126(2) ?
N1' C2' C7' . . 111.5(17) ?
C3' C2' C7' . . 121.9(19) ?
C4' C3' C2' . . 116.6(18) ?
C4' C3' C8' . . 124(2) ?
C2' C3' C8' . . 119(2) ?
C3' C4' C5' . . 122(2) ?
C3' C4' H4' . . 119.0 ?
C5' C4' H4' . . 119.0 ?
C6' C5' C4' . . 122(2) ?
C6' C5' H5' . . 119.1 ?
C4' C5' H5' . . 119.1 ?
C5' C6' C7' . . 119(2) ?
C5' C6' H6' . . 120.4 ?
C7' C6' H6' . . 120.4 ?
C9' C7' C6' . . 135(2) ?
C9' C7' C2' . . 107.1(16) ?
C6' C7' C2' . . 118.2(18) ?
C3' C8' H8D . . 109.5 ?
C3' C8' H8E . . 109.5 ?
H8D C8' H8E . . 109.5 ?
C3' C8' H8F . . 109.5 ?
H8D C8' H8F . . 109.5 ?
H8E C8' H8F . . 109.5 ?
C1' C9' C7' . . 103.0(17) ?
C1' C9' H9' . . 128.5 ?
C7' C9' H9' . . 128.5 ?
C21 O1 C10 . . 112.2(5) ?
C21 O1 K1 . . 119.4(3) ?
C10 O1 K1 . . 118.2(3) ?
O1 C10 C11 . . 110.5(4) ?
O1 C10 H10A . . 109.5 ?
C11 C10 H10A . . 109.5 ?
O1 C10 H10B . . 109.5 ?
C11 C10 H10B . . 109.5 ?
H10A C10 H10B . . 108.1 ?
O2 C11 C10 . . 109.2(4) ?
O2 C11 H11A . . 109.8 ?
C10 C11 H11A . . 109.8 ?
O2 C11 H11B . . 109.8 ?
C10 C11 H11B . . 109.8 ?
H11A C11 H11B . . 108.3 ?
C11 O2 C12 . . 112.3(4) ?
C11 O2 K1 . . 109.8(3) ?
C12 O2 K1 . . 114.0(2) ?
O2 C12 C13 . . 108.3(4) ?
O2 C12 H12A . . 110.0 ?
C13 C12 H12A . . 110.0 ?
O2 C12 H12B . . 110.0 ?
C13 C12 H12B . . 110.0 ?
H12A C12 H12B . . 108.4 ?
O3 C13 C12 . . 108.6(4) ?
O3 C13 H13A . . 110.0 ?
C12 C13 H13A . . 110.0 ?
O3 C13 H13B . . 110.0 ?
C12 C13 H13B . . 110.0 ?
H13A C13 H13B . . 108.3 ?
C13 O3 C14 . . 112.3(4) ?
C13 O3 K1 . . 119.1(3) ?
C14 O3 K1 . . 115.9(2) ?
O3 C14 C15 . . 109.3(4) ?
O3 C14 H14A . . 109.8 ?
C15 C14 H14A . . 109.8 ?
O3 C14 H14B . . 109.8 ?
C15 C14 H14B . . 109.8 ?
H14A C14 H14B . . 108.3 ?
O4 C15 C14 . . 107.8(4) ?
O4 C15 H15A . . 110.2 ?
C14 C15 H15A . . 110.2 ?
O4 C15 H15B . . 110.2 ?
C14 C15 H15B . . 110.2 ?
H15A C15 H15B . . 108.5 ?
C16 O4 C15 . . 111.8(3) ?
C16 O4 K1 . . 103.0(2) ?
C15 O4 K1 . . 109.3(2) ?
O4 C16 C17 . . 109.1(3) ?
O4 C16 K1 . . 53.46(16) ?
C17 C16 K1 . . 86.8(2) ?
O4 C16 H16A . . 109.9 ?
C17 C16 H16A . . 109.9 ?
K1 C16 H16A . . 160.6 ?
O4 C16 H16B . . 109.9 ?
C17 C16 H16B . . 109.9 ?
K1 C16 H16B . . 73.4 ?
H16A C16 H16B . . 108.3 ?
O5 C17 C16 . . 109.3(3) ?
O5 C17 H17A . . 109.8 ?
C16 C17 H17A . . 109.8 ?
O5 C17 H17B . . 109.8 ?
C16 C17 H17B . . 109.8 ?
H17A C17 H17B . . 108.3 ?
C17 O5 C18 . . 113.2(3) ?
C17 O5 K1 . . 117.8(2) ?
C18 O5 K1 . . 122.9(2) ?
O5 C18 C19 . . 108.5(3) ?
O5 C18 H18A . . 110.0 ?
C19 C18 H18A . . 110.0 ?
O5 C18 H18B . . 110.0 ?
C19 C18 H18B . . 110.0 ?
H18A C18 H18B . . 108.4 ?
O6 C19 C18 . . 110.4(3) ?
O6 C19 H19A . . 109.6 ?
C18 C19 H19A . . 109.6 ?
O6 C19 H19B . . 109.6 ?
C18 C19 H19B . . 109.6 ?
H19A C19 H19B . . 108.1 ?
C20 O6 C19 . . 112.4(4) ?
C20 O6 K1 . . 109.1(3) ?
C19 O6 K1 . . 112.0(2) ?
O6 C20 C21 . . 110.3(5) ?
O6 C20 H20A . . 109.6 ?
C21 C20 H20A . . 109.6 ?
O6 C20 H20B . . 109.6 ?
C21 C20 H20B . . 109.6 ?
H20A C20 H20B . . 108.1 ?
O1 C21 C20 . . 111.0(5) ?
O1 C21 H21A . . 109.4 ?
C20 C21 H21A . . 109.4 ?
O1 C21 H21B . . 109.4 ?
C20 C21 H21B . . 109.4 ?
H21A C21 H21B . . 108.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
K1 N1' . 2.571(19) ?
K1 N1 . 2.772(3) y
K1 O5 . 2.797(2) y
K1 O4 . 2.831(3) y
K1 O3 . 2.832(3) y
K1 O1 . 2.835(3) y
K1 O2 . 2.846(3) y
K1 O6 . 2.959(3) y
K1 C16 . 3.432(4) ?
K1 C1' . 3.49(3) ?
N1 C1 . 1.369(5) ?
N1 C2 . 1.370(5) ?
C1 C9 . 1.374(6) ?
C1 H1 . 0.9500 ?
C2 C3 . 1.408(6) ?
C2 C7 . 1.427(5) ?
C3 C4 . 1.379(5) ?
C3 C8 . 1.489(6) ?
C4 C5 . 1.393(6) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.365(6) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.403(5) ?
C6 H6 . 0.9500 ?
C7 C9 . 1.405(5) ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
C9 H9 . 0.9500 ?
N1' C1' . 1.374(19) ?
N1' C2' . 1.374(18) ?
C1' C9' . 1.375(11) ?
C1' H1' . 0.9500 ?
C2' C3' . 1.407(19) ?
C2' C7' . 1.429(18) ?
C3' C4' . 1.376(18) ?
C3' C8' . 1.500(18) ?
C4' C5' . 1.398(19) ?
C4' H4' . 0.9500 ?
C5' C6' . 1.358(19) ?
C5' H5' . 0.9500 ?
C6' C7' . 1.406(18) ?
C6' H6' . 0.9500 ?
C7' C9' . 1.396(18) ?
C8' H8D . 0.9800 ?
C8' H8E . 0.9800 ?
C8' H8F . 0.9800 ?
C9' H9' . 0.9500 ?
O1 C21 . 1.406(6) ?
O1 C10 . 1.409(6) ?
C10 C11 . 1.493(8) ?
C10 H10A . 0.9900 ?
C10 H10B . 0.9900 ?
C11 O2 . 1.395(6) ?
C11 H11A . 0.9900 ?
C11 H11B . 0.9900 ?
O2 C12 . 1.418(6) ?
C12 C13 . 1.495(8) ?
C12 H12A . 0.9900 ?
C12 H12B . 0.9900 ?
C13 O3 . 1.372(5) ?
C13 H13A . 0.9900 ?
C13 H13B . 0.9900 ?
O3 C14 . 1.410(5) ?
C14 C15 . 1.480(7) ?
C14 H14A . 0.9900 ?
C14 H14B . 0.9900 ?
C15 O4 . 1.408(5) ?
C15 H15A . 0.9900 ?
C15 H15B . 0.9900 ?
O4 C16 . 1.406(5) ?
C16 C17 . 1.489(6) ?
C16 H16A . 0.9900 ?
C16 H16B . 0.9900 ?
C17 O5 . 1.400(4) ?
C17 H17A . 0.9900 ?
C17 H17B . 0.9900 ?
O5 C18 . 1.403(4) ?
C18 C19 . 1.484(6) ?
C18 H18A . 0.9900 ?
C18 H18B . 0.9900 ?
C19 O6 . 1.403(5) ?
C19 H19A . 0.9900 ?
C19 H19B . 0.9900 ?
O6 C20 . 1.399(5) ?
C20 C21 . 1.460(9) ?
C20 H20A . 0.9900 ?
C20 H20B . 0.9900 ?
C21 H21A . 0.9900 ?
C21 H21B . 0.9900 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C2 N1 C1 C9 . . . . 0.0(8) ?
K1 N1 C1 C9 . . . . -176.0(3) ?
C1 N1 C2 C3 . . . . 179.4(12) ?
K1 N1 C2 C3 . . . . -6(2) ?
C1 N1 C2 C7 . . . . 0.1(12) ?
K1 N1 C2 C7 . . . . 174.9(3) ?
N1 C2 C3 C4 . . . . 179.6(10) ?
C7 C2 C3 C4 . . . . -1.1(16) ?
N1 C2 C3 C8 . . . . 1.0(18) ?
C7 C2 C3 C8 . . . . -179.7(9) ?
C2 C3 C4 C5 . . . . 0.7(9) ?
C8 C3 C4 C5 . . . . 179.2(5) ?
C3 C4 C5 C6 . . . . 0.4(6) ?
C4 C5 C6 C7 . . . . -0.9(6) ?
C5 C6 C7 C9 . . . . -179.4(4) ?
C5 C6 C7 C2 . . . . 0.5(9) ?
N1 C2 C7 C6 . . . . 180.0(7) ?
C3 C2 C7 C6 . . . . 0.6(16) ?
N1 C2 C7 C9 . . . . -0.2(12) ?
C3 C2 C7 C9 . . . . -179.6(10) ?
N1 C1 C9 C7 . . . . -0.1(5) ?
C6 C7 C9 C1 . . . . 180.0(4) ?
C2 C7 C9 C1 . . . . 0.2(8) ?
C2' N1' C1' C9' . . . . -1(11) ?
K1 N1' C1' C9' . . . . -178(5) ?
C2' N1' C1' K1 . . . . 176(9) ?
C1' N1' C2' C3' . . . . 177(14) ?
K1 N1' C2' C3' . . . . -1E1(2) ?
C1' N1' C2' C7' . . . . 3(13) ?
K1 N1' C2' C7' . . . . 178(3) ?
N1' C2' C3' C4' . . . . -179(11) ?
C7' C2' C3' C4' . . . . -5(17) ?
N1' C2' C3' C8' . . . . -2(19) ?
C7' C2' C3' C8' . . . . 172(10) ?
C2' C3' C4' C5' . . . . 2(10) ?
C8' C3' C4' C5' . . . . -175(4) ?
C3' C4' C5' C6' . . . . 0(8) ?
C4' C5' C6' C7' . . . . 1(9) ?
C5' C6' C7' C9' . . . . -178(5) ?
C5' C6' C7' C2' . . . . -4(11) ?
N1' C2' C7' C9' . . . . -3(14) ?
C3' C2' C7' C9' . . . . -178(11) ?
N1' C2' C7' C6' . . . . -179(8) ?
C3' C2' C7' C6' . . . . 6(18) ?
N1' C1' C9' C7' . . . . -1(8) ?
K1 C1' C9' C7' . . . . -4(15) ?
C6' C7' C9' C1' . . . . 177(6) ?
C2' C7' C9' C1' . . . . 2(9) ?
C21 O1 C10 C11 . . . . 173.2(5) ?
K1 O1 C10 C11 . . . . 27.9(5) ?
O1 C10 C11 O2 . . . . -61.3(5) ?
C10 C11 O2 C12 . . . . -169.5(4) ?
C10 C11 O2 K1 . . . . 62.5(4) ?
C11 O2 C12 C13 . . . . -179.4(4) ?
K1 O2 C12 C13 . . . . -53.7(5) ?
O2 C12 C13 O3 . . . . 63.4(5) ?
C12 C13 O3 C14 . . . . 177.2(4) ?
C12 C13 O3 K1 . . . . -42.7(5) ?
C13 O3 C14 C15 . . . . 179.1(4) ?
K1 O3 C14 C15 . . . . 37.7(5) ?
O3 C14 C15 O4 . . . . -68.6(5) ?
C14 C15 O4 C16 . . . . 176.2(3) ?
C14 C15 O4 K1 . . . . 62.8(4) ?
C15 O4 C16 C17 . . . . 172.0(3) ?
K1 O4 C16 C17 . . . . -70.7(3) ?
C15 O4 C16 K1 . . . . -117.2(3) ?
O4 C16 C17 O5 . . . . 63.9(4) ?
K1 C16 C17 O5 . . . . 14.5(3) ?
C16 C17 O5 C18 . . . . -173.5(3) ?
C16 C17 O5 K1 . . . . -20.2(4) ?
C17 O5 C18 C19 . . . . -169.7(3) ?
K1 O5 C18 C19 . . . . 38.6(4) ?
O5 C18 C19 O6 . . . . -60.4(4) ?
C18 C19 O6 C20 . . . . 176.4(4) ?
C18 C19 O6 K1 . . . . 53.1(4) ?
C19 O6 C20 C21 . . . . 176.8(4) ?
K1 O6 C20 C21 . . . . -58.3(5) ?
C10 O1 C21 C20 . . . . -179.1(5) ?
K1 O1 C21 C20 . . . . -34.3(7) ?
O6 C20 C21 O1 . . . . 63.7(7) ?
_cod_database_fobs_code 2243953