#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/18/4101893.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_4101893
loop_
_publ_author_name
'Charles L. Perrin'
'Jonathan S. Lau'
'Yeong-Joon Kim'
'Phaneendrasai Karri'
'Curtis Moore'
'Arnold L. Rheingold'
_publ_section_title
;
 Asymmetry of the "Strongest" OHO Hydrogen Bond, in the Monoanion of
 (\+-)-α,α'-Di-tert-butylsuccinate
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2099
_journal_page_last               2100
_journal_paper_doi               10.1021/ja9104733
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C16.5 H23 K2 N1.5 O5.75'
_chemical_formula_weight         412.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.253(8)
_cell_angle_beta                 106.079(8)
_cell_angle_gamma                95.609(8)
_cell_formula_units_Z            4
_cell_length_a                   12.9463(13)
_cell_length_b                   13.1712(14)
_cell_length_c                   14.2459(15)
_cell_measurement_reflns_used    6761
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      65.00
_cell_measurement_theta_min      3.48
_cell_volume                     2249.1(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_sigmaI/netI    0.0787
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15380
_diffrn_reflns_theta_full        65.00
_diffrn_reflns_theta_max         65.22
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    3.967
_exptl_absorpt_correction_T_max  0.7420
_exptl_absorpt_correction_T_min  0.3373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             866
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.488
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         6976
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1268
_refine_ls_R_factor_gt           0.0808
_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)+(0.1493P)²+5.2946P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2183
_refine_ls_wR_factor_ref         0.2644
_reflns_number_gt                4496
_reflns_number_total             6976
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ja9104733_si_002.cif
_cod_data_source_block           per21
_cod_original_formula_sum        'C16.50 H23 K2 N1.50 O5.75'
_cod_database_code               4101893
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
C1 C 0.3943(5) 0.8533(5) 1.0809(5) 0.0312(14) Uani 1 1 d . . .
C1S C 0.8415(14) 0.6244(15) 1.2097(15) 0.105(5) Uani 0.75 1 d P . .
C2 C 0.4565(5) 0.7953(5) 1.1542(4) 0.0311(13) Uani 1 1 d . B .
H2 H 0.4087 0.7810 1.1960 0.037 Uiso 1 1 calc R . .
C1SB C 0.9579 0.5085 1.4251 0.13(2) Uani 0.25 1 d PU . .
C2S C 0.7989(12) 0.4647(11) 1.2618(11) 0.119(4) Uani 1 1 d . . .
C3 C 0.5642(5) 0.8628(5) 1.2294(4) 0.0308(14) Uani 1 1 d . . .
H3 H 0.6203 0.8155 1.2343 0.037 Uiso 1 1 calc R A 1
C3S C 0.841(2) 0.6429(18) 1.3726(14) 0.225(12) Uani 1 1 d . . .
C4 C 0.6070(4) 0.9550(5) 1.1917(4) 0.0287(14) Uani 1 1 d . . .
C4S C 0.4382(7) 0.7276(7) 0.7042(6) 0.062(2) Uani 1 1 d . B .
C5 C 0.4705(6) 0.6841(5) 1.0960(5) 0.0398(16) Uani 1 1 d . . .
C5S C 0.4629(9) 0.5459(7) 0.6483(8) 0.076(3) Uani 1 1 d . . .
H5S1 H 0.4801 0.5480 0.7203 0.114 Uiso 1 1 calc R . .
H5S2 H 0.5249 0.5284 0.6250 0.114 Uiso 1 1 calc R . .
H5S3 H 0.3985 0.4923 0.6100 0.114 Uiso 1 1 calc R . .
C6 C 0.5572(6) 0.6902(6) 1.0421(5) 0.0470(18) Uani 1 1 d . B .
H6A H 0.5691 0.6190 1.0151 0.071 Uiso 1 1 calc R . .
H6B H 0.6255 0.7317 1.0900 0.071 Uiso 1 1 calc R . .
H6C H 0.5324 0.7239 0.9866 0.071 Uiso 1 1 calc R . .
C6S C 0.4174(9) 0.6575(10) 0.5297(7) 0.087(3) Uani 1 1 d . . .
H6S1 H 0.4161 0.7319 0.5301 0.130 Uiso 1 1 calc R . .
H6S2 H 0.3463 0.6156 0.4886 0.130 Uiso 1 1 calc R . .
H6S3 H 0.4740 0.6330 0.5012 0.130 Uiso 1 1 calc R . .
C7 C 0.3641(7) 0.6299(6) 1.0185(6) 0.059(2) Uani 1 1 d . B .
H7A H 0.3487 0.6649 0.9631 0.089 Uiso 1 1 calc R . .
H7B H 0.3055 0.6335 1.0497 0.089 Uiso 1 1 calc R . .
H7C H 0.3686 0.5560 0.9921 0.089 Uiso 1 1 calc R . .
C7S C 0.1476(12) 0.8235(14) 0.5868(12) 0.053(4) Uani 0.50 1 d P . .
C8 C 0.5036(7) 0.6153(6) 1.1703(6) 0.053(2) Uani 1 1 d . B .
H8A H 0.4444 0.6012 1.1985 0.079 Uiso 1 1 calc R . .
H8B H 0.5695 0.6522 1.2249 0.079 Uiso 1 1 calc R . .
H8C H 0.5182 0.5485 1.1348 0.079 Uiso 1 1 calc R . .
C7SB C 0.1331 0.8176 0.2360 0.119(11) Uani 0.50 1 d P . .
C8S C 0.1340 0.7483 0.4164 0.095(7) Uani 0.50 1 d P . 1
C9 C 0.5578(6) 0.9042(6) 1.3396(5) 0.0433(17) Uani 1 1 d . B 1
C8SB C 0.2241 0.7779 0.4004 0.071(5) Uani 0.50 1 d P . 2
C9S C 0.0603 0.9111 0.4556 0.078(6) Uani 0.50 1 d P . 1
C10 C 0.4654(7) 0.9661(6) 1.3420(6) 0.057(2) Uani 1 1 d . . .
H10A H 0.4624 0.9870 1.4114 0.085 Uiso 1 1 calc R B 1
H10B H 0.3963 0.9221 1.2985 0.085 Uiso 1 1 calc R B 1
H10C H 0.4779 1.0291 1.3179 0.085 Uiso 1 1 calc R B 1
C9SB C 0.0681 0.8584 0.3829 0.057(4) Uani 0.50 1 d P . 2
C11 C 0.5432(7) 0.8111(6) 1.3855(5) 0.057(2) Uani 1 1 d . . .
H11A H 0.6024 0.7706 1.3834 0.086 Uiso 1 1 calc R B 1
H11B H 0.4731 0.7659 1.3469 0.086 Uiso 1 1 calc R B 1
H11C H 0.5447 0.8373 1.4557 0.086 Uiso 1 1 calc R B 1
C12 C 0.6663(8) 0.9752(7) 1.4033(5) 0.064(2) Uani 1 1 d . . .
H12A H 0.6669 0.9965 1.4737 0.096 Uiso 1 1 calc R B 1
H12B H 0.6748 1.0379 1.3777 0.096 Uiso 1 1 calc R B 1
H12C H 0.7265 0.9364 1.3993 0.096 Uiso 1 1 calc R B 1
C13 C 0.8568(5) 0.8017(6) 0.9342(5) 0.0402(16) Uani 1 1 d . B .
C14 C 0.8424(5) 0.7172(5) 0.8372(5) 0.0378(15) Uani 1 1 d . . .
H14 H 0.7621 0.6995 0.8023 0.045 Uiso 1 1 calc R . .
C15 C 0.8929(5) 0.7563(5) 0.7620(5) 0.0387(15) Uani 1 1 d . . .
H15 H 0.9272 0.6974 0.7331 0.046 Uiso 1 1 calc R . .
C16 C 0.9849(5) 0.8514(6) 0.8128(5) 0.0422(17) Uani 1 1 d . . .
C17 C 0.8778(7) 0.6132(6) 0.8622(6) 0.0522(19) Uani 1 1 d . . .
C18 C 0.8294(8) 0.5864(7) 0.9401(7) 0.068(2) Uani 1 1 d . . .
H18A H 0.8430 0.5164 0.9484 0.102 Uiso 1 1 calc R . .
H18B H 0.7507 0.5864 0.9181 0.102 Uiso 1 1 calc R . .
H18C H 0.8631 0.6388 1.0045 0.102 Uiso 1 1 calc R . .
C19 C 0.9998(7) 0.6192(8) 0.8982(7) 0.073(3) Uani 1 1 d . . .
H19A H 1.0300 0.6696 0.9643 0.110 Uiso 1 1 calc R . .
H19B H 1.0316 0.6424 0.8499 0.110 Uiso 1 1 calc R . .
H19C H 1.0170 0.5495 0.9039 0.110 Uiso 1 1 calc R . .
C20 C 0.8307(10) 0.5215(6) 0.7666(7) 0.080(3) Uani 1 1 d . . .
H20A H 0.8453 0.4549 0.7837 0.120 Uiso 1 1 calc R . .
H20B H 0.8651 0.5326 0.7156 0.120 Uiso 1 1 calc R . .
H20C H 0.7518 0.5187 0.7399 0.120 Uiso 1 1 calc R . .
C21 C 0.8077(5) 0.7797(6) 0.6700(5) 0.0466(18) Uani 1 1 d . . .
C22 C 0.7349(6) 0.8576(7) 0.7014(7) 0.064(2) Uani 1 1 d . . .
H22A H 0.6829 0.8679 0.6410 0.096 Uiso 1 1 calc R . .
H22B H 0.7804 0.9252 0.7413 0.096 Uiso 1 1 calc R . .
H22C H 0.6951 0.8291 0.7421 0.096 Uiso 1 1 calc R . .
C23 C 0.8702(7) 0.8237(7) 0.6067(6) 0.066(2) Uani 1 1 d . . .
H23A H 0.8186 0.8286 0.5435 0.098 Uiso 1 1 calc R . .
H23B H 0.9209 0.7768 0.5916 0.098 Uiso 1 1 calc R . .
H23C H 0.9111 0.8939 0.6444 0.098 Uiso 1 1 calc R . .
C24 C 0.7354(7) 0.6764(7) 0.6044(6) 0.069(2) Uani 1 1 d . . .
H24A H 0.7005 0.6426 0.6454 0.104 Uiso 1 1 calc R . .
H24B H 0.7799 0.6296 0.5768 0.104 Uiso 1 1 calc R . .
H24C H 0.6793 0.6908 0.5489 0.104 Uiso 1 1 calc R . .
N1S N 0.8275(9) 0.5811(9) 1.2784(8) 0.072(3) Uani 0.75 1 d P . .
N1SB N 0.8927(19) 0.5298(16) 1.344(2) 0.046(6) Uani 0.25 1 d P . .
N2S N 0.4413(6) 0.6457(5) 0.6335(5) 0.0594(18) Uani 1 1 d . . .
N3S N 0.1118 0.8211 0.4903 0.058(4) Uani 0.50 1 d P . 1
N3SB N 0.1357 0.8228 0.3466 0.063(4) Uani 0.50 1 d P . 2
O1 O 0.5629(3) 1.0345(3) 1.1962(3) 0.0329(10) Uani 1 1 d . . .
O1S O 0.8662(15) 0.7306(14) 1.2314(13) 0.184(7) Uani 0.75 1 d P . .
O2 O 0.6884(3) 0.9465(4) 1.1600(3) 0.0433(11) Uani 1 1 d . . .
O1SB O 1.0276 0.5504 1.5011 0.154(16) Uani 0.25 1 d PU . .
O2S O 0.4524(5) 0.7230(5) 0.7919(4) 0.0617(15) Uani 1 1 d . . .
O3 O 0.3075(4) 0.8808(4) 1.0909(4) 0.0507(13) Uani 1 1 d . . .
O3S O 0.1465(18) 0.7431(19) 0.6341(15) 0.106(7) Uani 0.50 1 d P B 1
O4 O 0.4321(3) 0.8724(3) 1.0126(3) 0.0342(10) Uani 1 1 d . . .
O3SB O 0.1975(12) 0.7537(14) 0.6157(11) 0.057(4) Uani 0.50 1 d P B 3
O4S O 0.9870(9) 0.8961(11) 1.3372(8) 0.072(3) Uani 0.50 1 d P . .
O5 O 0.9638(4) 0.9387(4) 0.8473(4) 0.0526(13) Uani 1 1 d . . .
O6 O 1.0807(4) 0.8365(5) 0.8161(4) 0.0649(16) Uani 1 1 d . . .
O7 O 0.7782(4) 0.8477(4) 0.9434(4) 0.0459(12) Uani 1 1 d . . .
O8 O 0.9461(4) 0.8210(4) 1.0024(4) 0.0502(13) Uani 1 1 d . . .
K1 K 0.28430(10) 0.83381(11) 0.83273(10) 0.0348(4) Uani 1 1 d . . .
K2 K 0.59265(10) 0.91368(11) 0.94185(10) 0.0311(4) Uani 1 1 d . . .
K3 K 0.87371(10) 1.05331(12) 0.96435(11) 0.0392(4) Uani 1 1 d . . .
K4 K 0.87845(11) 0.91092(13) 1.15893(11) 0.0438(4) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 '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
O3 C1 O4 122.3(6) . . ?
O3 C1 C2 118.5(6) . . ?
O4 C1 C2 119.2(5) . . ?
O3 C1 K2 74.8(4) . 2_677 ?
O4 C1 K2 63.7(3) . 2_677 ?
C2 C1 K2 136.7(4) . 2_677 ?
O3 C1 K1 86.5(4) . . ?
O4 C1 K1 45.9(3) . . ?
C2 C1 K1 142.1(4) . . ?
K2 C1 K1 74.30(14) 2_677 . ?
N1S C1S O1S 118.9(18) . . ?
C1 C2 C3 113.1(5) . . ?
C1 C2 C5 110.8(5) . . ?
C3 C2 C5 114.1(5) . . ?
C1 C2 H2 106.0 . . ?
C3 C2 H2 106.0 . . ?
C5 C2 H2 106.0 . . ?
O1SB C1SB N1SB 141.1(9) . . ?
O1SB C1SB O1SB 66.289(8) . 2_768 ?
N1SB C1SB O1SB 148.5(9) . 2_768 ?
N1SB C2S N1S 56.7(11) . . ?
C4 C3 C2 113.0(5) . . ?
C4 C3 C9 110.3(5) . . ?
C2 C3 C9 113.6(5) . . ?
C4 C3 H3 106.5 . . ?
C2 C3 H3 106.5 . . ?
C9 C3 H3 106.5 . . ?
N1S C3S N1SB 53.0(13) . . ?
O1 C4 O2 123.0(6) . . ?
O1 C4 C3 119.5(5) . . ?
O2 C4 C3 117.6(6) . . ?
O1 C4 K1 57.9(3) . 2_677 ?
O2 C4 K1 66.2(4) . 2_677 ?
C3 C4 K1 167.1(4) . 2_677 ?
O1 C4 K2 96.3(3) . . ?
O2 C4 K2 56.3(3) . . ?
C3 C4 K2 119.0(4) . . ?
K1 C4 K2 73.65(13) 2_677 . ?
O2S C4S N2S 121.8(9) . . ?
O2S C4S K1 59.4(4) . . ?
N2S C4S K1 143.9(6) . . ?
C7 C5 C6 108.1(6) . . ?
C7 C5 C8 108.2(6) . . ?
C6 C5 C8 107.7(6) . . ?
C7 C5 C2 109.6(6) . . ?
C6 C5 C2 113.3(6) . . ?
C8 C5 C2 109.8(5) . . ?
N2S C5S H5S1 109.5 . . ?
N2S C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
N2S C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2S C6S H6S1 109.5 . . ?
N2S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
N2S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O3SB C7S N3S 120.8(15) . . ?
O3SB C7S O3S 34.5(10) . . ?
N3S C7S O3S 129.9(16) . . ?
O3SB C7S K1 55.0(9) . . ?
N3S C7S K1 170.2(9) . . ?
O3S C7S K1 53.0(11) . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C11 109.3(6) . . ?
C10 C9 C12 109.2(7) . . ?
C11 C9 C12 108.2(6) . . ?
C10 C9 C3 112.5(5) . . ?
C11 C9 C3 109.6(6) . . ?
C12 C9 C3 107.9(6) . . ?
N3S C9S O4S 121.0(5) . 1_454 ?
N3SB C9SB O4S 125.7(5) . 1_454 ?
O8 C13 O7 122.2(7) . . ?
O8 C13 C14 118.5(6) . . ?
O7 C13 C14 119.2(6) . . ?
O8 C13 K4 58.3(4) . . ?
O7 C13 K4 66.5(4) . . ?
C14 C13 K4 161.7(5) . . ?
O8 C13 K3 86.8(4) . . ?
O7 C13 K3 58.5(4) . . ?
C14 C13 K3 128.2(4) . . ?
K4 C13 K3 69.97(16) . . ?
C13 C14 C15 113.9(5) . . ?
C13 C14 C17 110.7(6) . . ?
C15 C14 C17 114.4(6) . . ?
C13 C14 H14 105.7 . . ?
C15 C14 H14 105.7 . . ?
C17 C14 H14 105.7 . . ?
C16 C15 C14 113.2(5) . . ?
C16 C15 C21 109.9(6) . . ?
C14 C15 C21 114.3(5) . . ?
C16 C15 H15 106.3 . . ?
C14 C15 H15 106.3 . . ?
C21 C15 H15 106.3 . . ?
O5 C16 O6 122.5(7) . . ?
O5 C16 C15 120.2(6) . . ?
O6 C16 C15 117.3(7) . . ?
O5 C16 K3 68.4(4) . 2_777 ?
O6 C16 K3 74.3(4) . 2_777 ?
C15 C16 K3 132.6(4) . 2_777 ?
O5 C16 K4 51.6(4) . 2_777 ?
O6 C16 K4 75.2(5) . 2_777 ?
C15 C16 K4 155.9(4) . 2_777 ?
K3 C16 K4 69.06(15) 2_777 2_777 ?
C18 C17 C19 109.7(7) . . ?
C18 C17 C20 106.6(7) . . ?
C19 C17 C20 108.3(7) . . ?
C18 C17 C14 109.8(6) . . ?
C19 C17 C14 113.1(7) . . ?
C20 C17 C14 109.1(6) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C24 C21 C23 107.8(7) . . ?
C24 C21 C22 108.8(6) . . ?
C23 C21 C22 109.8(7) . . ?
C24 C21 C15 108.9(6) . . ?
C23 C21 C15 108.1(6) . . ?
C22 C21 C15 113.4(6) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C1S N1S C3S 119.3(16) . . ?
C1S N1S N1SB 134.1(15) . . ?
C3S N1S N1SB 76.0(16) . . ?
C1S N1S C2S 123.1(13) . . ?
C3S N1S C2S 117.6(14) . . ?
N1SB N1S C2S 60.8(11) . . ?
C1SB N1SB N1S 163.0(18) . . ?
C1SB N1SB C2S 131.5(17) . . ?
N1S N1SB C2S 62.5(13) . . ?
C1SB N1SB C3S 112.5(17) . . ?
N1S N1SB C3S 51.0(11) . . ?
C2S N1SB C3S 100.5(17) . . ?
C4S N2S C5S 125.7(8) . . ?
C4S N2S C6S 117.6(8) . . ?
C5S N2S C6S 116.6(8) . . ?
C7S N3S C8S 123.0(8) . . ?
C7S N3S C9S 120.9(8) . . ?
C8S N3S C9S 115.236(8) . . ?
C9SB N3SB C8SB 123.646(7) . . ?
C9SB N3SB C7SB 123.188(7) . . ?
C8SB N3SB C7SB 113.133(7) . . ?
C4 O1 K2 130.6(4) . 2_677 ?
C4 O1 K1 99.0(4) . 2_677 ?
K2 O1 K1 91.20(13) 2_677 2_677 ?
C1S O1S K4 147.6(14) . . ?
C4 O2 K4 158.4(4) . . ?
C4 O2 K1 90.0(4) . 2_677 ?
K4 O2 K1 99.62(15) . 2_677 ?
C4 O2 K2 102.7(3) . . ?
K4 O2 K2 97.32(14) . . ?
K1 O2 K2 85.80(14) 2_677 . ?
C1SB O1SB C1SB 113.711(8) . 2_768 ?
C1SB O1SB O1SB 64.709(9) . 2_768 ?
C1SB O1SB O1SB 49.002(7) 2_768 2_768 ?
C4S O2S K1 98.9(5) . . ?
C4S O2S K2 113.2(5) . . ?
K1 O2S K2 81.51(15) . . ?
C1 O3 K3 155.1(4) . 2_677 ?
C1 O3 K2 82.0(4) . 2_677 ?
K3 O3 K2 84.79(14) 2_677 2_677 ?
C7S O3S K1 104.1(13) . . ?
C1 O4 K2 152.5(4) . . ?
C1 O4 K1 114.1(4) . . ?
K2 O4 K1 92.81(13) . . ?
C1 O4 K2 92.7(4) . 2_677 ?
K2 O4 K2 92.17(13) . 2_677 ?
K1 O4 K2 91.94(13) . 2_677 ?
C7S O3SB K1 104.3(11) . . ?
C9SB O4S C9S 44.2(3) 1_656 1_656 ?
C9SB O4S K4 142.0(8) 1_656 . ?
C9S O4S K4 169.2(8) 1_656 . ?
C16 O5 K3 149.1(5) . . ?
C16 O5 K4 107.7(4) . 2_777 ?
K3 O5 K4 100.18(18) . 2_777 ?
C16 O5 K3 88.1(4) . 2_777 ?
K3 O5 K3 83.28(15) . 2_777 ?
K4 O5 K3 80.92(13) 2_777 2_777 ?
C16 O6 K1 172.1(6) . 1_655 ?
C16 O6 K3 81.9(4) . 2_777 ?
K1 O6 K3 93.66(16) 1_655 2_777 ?
C16 O6 K4 82.7(5) . 2_777 ?
K1 O6 K4 89.68(16) 1_655 2_777 ?
K3 O6 K4 71.23(14) 2_777 2_777 ?
C13 O7 K2 170.1(5) . . ?
C13 O7 K3 98.9(4) . . ?
K2 O7 K3 89.45(14) . . ?
C13 O7 K4 89.9(4) . . ?
K2 O7 K4 96.75(15) . . ?
K3 O7 K4 80.27(14) . . ?
C13 O8 K3 132.5(5) . 2_777 ?
C13 O8 K4 98.5(4) . . ?
K3 O8 K4 101.39(17) 2_777 . ?
C13 O8 K3 71.7(4) . . ?
K3 O8 K3 73.93(13) 2_777 . ?
K4 O8 K3 72.60(13) . . ?
O6 K1 O4 120.77(16) 1_455 . ?
O6 K1 O1 132.72(18) 1_455 2_677 ?
O4 K1 O1 81.05(13) . 2_677 ?
O6 K1 O3S 67.4(5) 1_455 . ?
O4 K1 O3S 165.3(5) . . ?
O1 K1 O3S 102.4(5) 2_677 . ?
O6 K1 O2 88.95(17) 1_455 2_677 ?
O4 K1 O2 90.28(14) . 2_677 ?
O1 K1 O2 46.65(13) 2_677 2_677 ?
O3S K1 O2 102.5(5) . 2_677 ?
O6 K1 O2S 149.8(2) 1_455 . ?
O4 K1 O2S 76.91(15) . . ?
O1 K1 O2S 70.29(15) 2_677 . ?
O3S K1 O2S 90.7(5) . . ?
O2 K1 O2S 116.92(16) 2_677 . ?
O6 K1 O3SB 82.1(3) 1_455 . ?
O4 K1 O3SB 155.9(3) . . ?
O1 K1 O3SB 88.3(3) 2_677 . ?
O3S K1 O3SB 15.7(4) . . ?
O2 K1 O3SB 98.1(4) 2_677 . ?
O2S K1 O3SB 79.2(3) . . ?
O6 K1 C4 110.58(19) 1_455 2_677 ?
O4 K1 C4 87.68(14) . 2_677 ?
O1 K1 C4 23.06(14) 2_677 2_677 ?
O3S K1 C4 101.0(5) . 2_677 ?
O2 K1 C4 23.85(14) 2_677 2_677 ?
O2S K1 C4 93.28(17) . 2_677 ?
O3SB K1 C4 90.9(4) . 2_677 ?
O6 K1 C4S 140.0(2) 1_455 . ?
O4 K1 C4S 96.03(18) . . ?
O1 K1 C4S 63.02(19) 2_677 . ?
O3S K1 C4S 73.4(5) . . ?
O2 K1 C4S 107.20(19) 2_677 . ?
O2S K1 C4S 21.69(18) . . ?
O3SB K1 C4S 59.9(3) . . ?
C4 K1 C4S 83.9(2) 2_677 . ?
O6 K1 C1 102.34(16) 1_455 . ?
O4 K1 C1 20.00(13) . . ?
O1 K1 C1 99.80(14) 2_677 . ?
O3S K1 C1 156.6(5) . . ?
O2 K1 C1 98.13(14) 2_677 . ?
O2S K1 C1 89.76(15) . . ?
O3SB K1 C1 163.3(4) . . ?
C4 K1 C1 102.30(15) 2_677 . ?
C4S K1 C1 110.84(19) . . ?
O6 K1 C7S 71.5(3) 1_455 . ?
O4 K1 C7S 164.5(3) . . ?
O1 K1 C7S 83.6(3) 2_677 . ?
O3S K1 C7S 22.9(5) . . ?
O2 K1 C7S 80.2(3) 2_677 . ?
O2S K1 C7S 96.5(3) . . ?
O3SB K1 C7S 20.7(4) . . ?
C4 K1 C7S 78.7(3) 2_677 . ?
C4S K1 C7S 75.5(3) . . ?
C1 K1 C7S 173.6(3) . . ?
O6 K1 K2 158.48(14) 1_455 . ?
O4 K1 K2 43.16(9) . . ?
O1 K1 K2 44.11(9) 2_677 . ?
O3S K1 K2 132.1(4) . . ?
O2 K1 K2 78.31(9) 2_677 . ?
O2S K1 K2 50.58(12) . . ?
O3SB K1 K2 116.6(3) . . ?
C4 K1 K2 61.30(11) 2_677 . ?
C4S K1 K2 61.22(15) . . ?
C1 K1 K2 63.08(10) . . ?
C7S K1 K2 122.2(3) . . ?
O4 K2 O7 137.01(14) . . ?
O4 K2 O1 82.35(13) . 2_677 ?
O7 K2 O1 134.08(15) . 2_677 ?
O4 K2 O4 87.83(13) . 2_677 ?
O7 K2 O4 124.59(15) . 2_677 ?
O1 K2 O4 65.24(13) 2_677 2_677 ?
O4 K2 O2 73.40(12) . . ?
O7 K2 O2 81.24(14) . . ?
O1 K2 O2 142.65(13) 2_677 . ?
O4 K2 O2 85.53(13) 2_677 . ?
O4 K2 O2S 75.46(15) . . ?
O7 K2 O2S 95.44(16) . . ?
O1 K2 O2S 68.81(15) 2_677 . ?
O4 K2 O2S 132.71(15) 2_677 . ?
O2 K2 O2S 128.71(15) . . ?
O4 K2 O3 131.24(14) . 2_677 ?
O7 K2 O3 87.01(14) . 2_677 ?
O1 K2 O3 73.93(13) 2_677 2_677 ?
O4 K2 O3 43.60(13) 2_677 2_677 ?
O2 K2 O3 101.26(14) . 2_677 ?
O2S K2 O3 129.82(15) . 2_677 ?
O4 K2 C1 108.76(15) . 2_677 ?
O7 K2 C1 110.04(16) . 2_677 ?
O1 K2 C1 59.59(14) 2_677 2_677 ?
O4 K2 C1 23.61(14) 2_677 2_677 ?
O2 K2 C1 101.76(15) . 2_677 ?
O2S K2 C1 126.58(16) . 2_677 ?
O3 K2 C1 23.15(14) 2_677 2_677 ?
O4 K2 C4 53.59(13) . . ?
O7 K2 C4 101.34(15) . . ?
O1 K2 C4 124.13(13) 2_677 . ?
O4 K2 C4 79.12(14) 2_677 . ?
O2 K2 C4 21.02(13) . . ?
O2S K2 C4 120.10(15) . . ?
O3 K2 C4 108.29(15) 2_677 . ?
C1 K2 C4 100.37(16) 2_677 . ?
O4 K2 K1 44.03(9) . . ?
O7 K2 K1 143.26(13) . . ?
O1 K2 K1 44.69(9) 2_677 . ?
O4 K2 K1 89.86(9) 2_677 . ?
O2 K2 K1 117.41(9) . . ?
O2S K2 K1 47.91(12) . . ?
O3 K2 K1 116.79(9) 2_677 . ?
C1 K2 K1 97.33(11) 2_677 . ?
C4 K2 K1 97.14(10) . . ?
O4 K2 K3 153.06(10) . . ?
O7 K2 K3 46.93(11) . . ?
O1 K2 K3 111.48(10) 2_677 . ?
O4 K2 K3 78.15(9) 2_677 . ?
O2 K2 K3 82.57(9) . . ?
O2S K2 K3 130.56(12) . . ?
O3 K2 K3 41.95(9) 2_677 . ?
C1 K2 K3 63.97(11) 2_677 . ?
C4 K2 K3 100.74(10) . . ?
K1 K2 K3 156.09(5) . . ?
O4 K2 K2 46.11(10) . 2_677 ?
O7 K2 K2 153.71(13) . 2_677 ?
O1 K2 K2 67.00(10) 2_677 2_677 ?
O4 K2 K2 41.72(9) 2_677 2_677 ?
O2 K2 K2 75.73(10) . 2_677 ?
O2S K2 K2 108.78(12) . 2_677 ?
O3 K2 K2 85.23(10) 2_677 2_677 ?
C1 K2 K2 63.48(12) 2_677 2_677 ?
C4 K2 K2 57.90(10) . 2_677 ?
K1 K2 K2 61.28(4) . 2_677 ?
K3 K2 K2 116.47(6) . 2_677 ?
O3 K3 O8 119.09(18) 2_677 2_777 ?
O3 K3 O5 126.44(18) 2_677 . ?
O8 K3 O5 79.33(16) 2_777 . ?
O3 K3 O7 94.76(15) 2_677 . ?
O8 K3 O7 145.76(16) 2_777 . ?
O5 K3 O7 76.09(15) . . ?
O3 K3 O5 136.78(17) 2_677 2_777 ?
O8 K3 O5 66.14(15) 2_777 2_777 ?
O5 K3 O5 96.72(16) . 2_777 ?
O7 K3 O5 93.40(15) . 2_777 ?
O3 K3 O6 93.53(16) 2_677 2_777 ?
O8 K3 O6 79.00(15) 2_777 2_777 ?
O5 K3 O6 139.97(16) . 2_777 ?
O7 K3 O6 105.54(16) . 2_777 ?
O5 K3 O6 43.54(15) 2_777 2_777 ?
O3 K3 C16 116.02(19) 2_677 2_777 ?
O8 K3 C16 62.32(17) 2_777 2_777 ?
O5 K3 C16 116.81(18) . 2_777 ?
O7 K3 C16 109.11(18) . 2_777 ?
O5 K3 C16 23.49(17) 2_777 2_777 ?
O6 K3 C16 23.77(15) 2_777 2_777 ?
O3 K3 C13 115.62(17) 2_677 . ?
O8 K3 C13 123.54(16) 2_777 . ?
O5 K3 C13 57.29(16) . . ?
O7 K3 C13 22.65(14) . . ?
O5 K3 C13 83.66(17) 2_777 . ?
O6 K3 C13 110.86(18) 2_777 . ?
C16 K3 C13 104.7(2) 2_777 . ?
O3 K3 O8 134.81(15) 2_677 . ?
O8 K3 O8 106.07(14) 2_777 . ?
O5 K3 O8 58.27(15) . . ?
O7 K3 O8 40.13(12) . . ?
O5 K3 O8 63.07(14) 2_777 . ?
O6 K3 O8 96.64(15) 2_777 . ?
C16 K3 O8 85.39(17) 2_777 . ?
C13 K3 O8 21.56(14) . . ?
O3 K3 K4 111.33(12) 2_677 . ?
O8 K3 K4 113.79(13) 2_777 . ?
O5 K3 K4 103.00(13) . . ?
O7 K3 K4 51.03(11) . . ?
O5 K3 K4 47.72(10) 2_777 . ?
O6 K3 K4 57.24(13) 2_777 . ?
C16 K3 K4 58.35(14) 2_777 . ?
C13 K3 K4 53.92(13) . . ?
O8 K3 K4 44.93(9) . . ?
O3 K3 K3 177.27(15) 2_677 2_777 ?
O8 K3 K3 63.16(12) 2_777 2_777 ?
O5 K3 K3 51.72(12) . 2_777 ?
O7 K3 K3 82.86(11) . 2_777 ?
O5 K3 K3 45.00(11) 2_777 2_777 ?
O6 K3 K3 88.41(11) 2_777 2_777 ?
C16 K3 K3 66.18(14) 2_777 2_777 ?
C13 K3 K3 61.83(12) . 2_777 ?
O8 K3 K3 42.91(8) . 2_777 ?
K4 K3 K3 68.19(5) . 2_777 ?
O3 K3 K2 53.27(11) 2_677 . ?
O8 K3 K2 169.22(13) 2_777 . ?
O5 K3 K2 111.22(12) . . ?
O7 K3 K2 43.62(9) . . ?
O5 K3 K2 113.27(11) 2_777 . ?
O6 K3 K2 93.36(10) 2_777 . ?
C16 K3 K2 112.48(13) 2_777 . ?
C13 K3 K2 66.20(11) . . ?
O8 K3 K2 82.20(8) . . ?
K4 K3 K2 67.01(4) . . ?
K3 K3 K2 124.74(7) 2_777 . ?
O2 K4 O4S 108.9(3) . . ?
O2 K4 O8 129.26(15) . . ?
O4S K4 O8 117.3(3) . . ?
O2 K4 O5 122.78(18) . 2_777 ?
O4S K4 O5 93.6(3) . 2_777 ?
O8 K4 O5 75.07(16) . 2_777 ?
O2 K4 O1S 95.3(4) . . ?
O4S K4 O1S 54.4(5) . . ?
O8 K4 O1S 95.0(5) . . ?
O5 K4 O1S 138.1(4) 2_777 . ?
O2 K4 O7 83.46(14) . . ?
O4S K4 O7 158.0(3) . . ?
O8 K4 O7 46.17(14) . . ?
O5 K4 O7 94.59(15) 2_777 . ?
O1S K4 O7 107.6(4) . . ?
O2 K4 C13 106.11(16) . . ?
O4S K4 C13 137.0(3) . . ?
O8 K4 C13 23.16(15) . . ?
O5 K4 C13 87.81(17) 2_777 . ?
O1S K4 C13 98.5(4) . . ?
O7 K4 C13 23.60(14) . . ?
O2 K4 O6 81.44(14) . 2_777 ?
O4S K4 O6 101.9(3) . 2_777 ?
O8 K4 O6 107.18(15) . 2_777 ?
O5 K4 O6 41.99(14) 2_777 2_777 ?
O1S K4 O6 153.9(4) . 2_777 ?
O7 K4 O6 97.84(14) . 2_777 ?
C13 K4 O6 107.35(17) . 2_777 ?
O2 K4 C16 103.55(17) . 2_777 ?
O4S K4 C16 93.8(3) . 2_777 ?
O8 K4 C16 93.46(17) . 2_777 ?
O5 K4 C16 20.76(16) 2_777 2_777 ?
O1S K4 C16 147.2(4) . 2_777 ?
O7 K4 C16 101.06(15) . 2_777 ?
C13 K4 C16 101.60(18) . 2_777 ?
O6 K4 C16 22.13(15) 2_777 2_777 ?
O2 K4 K3 91.09(12) . . ?
O4S K4 K3 144.8(3) . . ?
O8 K4 K3 62.47(12) . . ?
O5 K4 K3 51.36(12) 2_777 . ?
O1S K4 K3 154.5(4) . . ?
O7 K4 K3 48.70(10) . . ?
C13 K4 K3 56.11(13) . . ?
O6 K4 K3 51.53(10) 2_777 . ?
C16 K4 K3 52.59(11) 2_777 . ?
O2 K4 K3 147.01(12) . 2_777 ?
O4S K4 K3 100.5(3) . 2_777 ?
O8 K4 K3 38.30(10) . 2_777 ?
O5 K4 K3 38.71(12) 2_777 2_777 ?
O1S K4 K3 114.1(5) . 2_777 ?
O7 K4 K3 74.02(9) . 2_777 ?
C13 K4 K3 57.02(12) . 2_777 ?
O6 K4 K3 78.20(9) 2_777 2_777 ?
C16 K4 K3 59.06(13) 2_777 2_777 ?
K3 K4 K3 55.94(4) . 2_777 ?
O2 K4 K2 44.79(11) . . ?
O4S K4 K2 152.3(3) . . ?
O8 K4 K2 85.45(11) . . ?
O5 K4 K2 108.30(12) 2_777 . ?
O1S K4 K2 111.4(3) . . ?
O7 K4 K2 39.30(9) . . ?
C13 K4 K2 62.77(12) . . ?
O6 K4 K2 84.58(10) 2_777 . ?
C16 K4 K2 100.81(12) 2_777 . ?
K3 K4 K2 58.33(3) . . ?
K3 K4 K2 107.20(4) 2_777 . ?
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
C1 O3 1.249(7) . ?
C1 O4 1.262(7) . ?
C1 C2 1.523(9) . ?
C1 K2 3.146(6) 2_677 ?
C1 K1 3.368(6) . ?
C1S N1S 1.277(18) . ?
C1S O1S 1.35(2) . ?
C2 C3 1.552(8) . ?
C2 C5 1.576(9) . ?
C2 H2 1.0000 . ?
C1SB O1SB 1.18276(14) . ?
C1SB N1SB 1.33(3) . ?
C1SB O1SB 1.41693(13) 2_768 ?
C2S N1SB 1.47(3) . ?
C2S N1S 1.492(17) . ?
C3 C4 1.542(9) . ?
C3 C9 1.577(9) . ?
C3 H3 1.0000 . ?
C3S N1S 1.369(19) . ?
C3S N1SB 1.71(3) . ?
C4 O1 1.239(7) . ?
C4 O2 1.263(7) . ?
C4 K1 3.123(7) 2_677 ?
C4 K2 3.434(6) . ?
C4S O2S 1.227(10) . ?
C4S N2S 1.322(10) . ?
C4S K1 3.280(8) . ?
C5 C7 1.502(10) . ?
C5 C6 1.530(10) . ?
C5 C8 1.535(9) . ?
C5S N2S 1.417(12) . ?
C5S H5S1 0.9800 . ?
C5S H5S2 0.9800 . ?
C5S H5S3 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6S N2S 1.470(11) . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7S O3SB 1.25(2) . ?
C7S N3S 1.316(16) . ?
C7S O3S 1.37(3) . ?
C7S K1 3.426(16) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7SB N3SB 1.55272(17) . ?
C8S N3S 1.37936(15) . ?
C9 C10 1.516(11) . ?
C9 C11 1.526(10) . ?
C9 C12 1.532(11) . ?
C8SB N3SB 1.44415(15) . ?
C9S N3S 1.52129(16) . ?
C9S O4S 1.650(11) 1_454 ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C9SB N3SB 1.21760(11) . ?
C9SB O4S 1.278(12) 1_454 ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 O8 1.249(8) . ?
C13 O7 1.258(8) . ?
C13 C14 1.531(10) . ?
C13 K4 3.142(7) . ?
C13 K3 3.227(7) . ?
C14 C15 1.548(10) . ?
C14 C17 1.567(10) . ?
C14 H14 1.0000 . ?
C15 C16 1.535(10) . ?
C15 C21 1.571(9) . ?
C15 H15 1.0000 . ?
C16 O5 1.239(9) . ?
C16 O6 1.264(8) . ?
C16 K3 3.106(7) 2_777 ?
C16 K4 3.329(8) 2_777 ?
C17 C18 1.502(11) . ?
C17 C19 1.507(12) . ?
C17 C20 1.544(12) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C24 1.526(11) . ?
C21 C23 1.528(11) . ?
C21 C22 1.539(11) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N1S N1SB 1.41(3) . ?
O1 K2 2.652(4) 2_677 ?
O1 K1 2.679(4) 2_677 ?
O1S K4 2.791(16) . ?
O2 K4 2.552(4) . ?
O2 K1 2.857(5) 2_677 ?
O2 K2 2.928(5) . ?
O1SB C1SB 1.41693(14) 2_768 ?
O1SB O1SB 1.43484(16) 2_768 ?
O2S K1 2.858(6) . ?
O2S K2 2.975(6) . ?
O3 K3 2.558(4) 2_677 ?
O3 K2 3.067(5) 2_677 ?
O3S K1 2.82(2) . ?
O4 K2 2.608(4) . ?
O4 K1 2.650(4) . ?
O4 K2 2.825(4) 2_677 ?
O3SB K1 2.898(14) . ?
O4S C9SB 1.278(11) 1_656 ?
O4S C9S 1.650(11) 1_656 ?
O4S K4 2.597(11) . ?
O5 K3 2.602(6) . ?
O5 K4 2.736(5) 2_777 ?
O5 K3 2.889(6) 2_777 ?
O6 K1 2.585(5) 1_655 ?
O6 K3 3.020(6) 2_777 ?
O6 K4 3.244(7) 2_777 ?
O7 K2 2.629(4) . ?
O7 K3 2.784(5) . ?
O7 K4 2.881(5) . ?
O8 K3 2.590(5) 2_777 ?
O8 K4 2.703(5) . ?
O8 K3 3.394(6) . ?
K1 O6 2.585(5) 1_455 ?
K1 O1 2.679(4) 2_677 ?
K1 O2 2.857(5) 2_677 ?
K1 C4 3.123(7) 2_677 ?
K1 K2 3.8087(18) . ?
K2 O1 2.652(4) 2_677 ?
K2 O4 2.825(4) 2_677 ?
K2 O3 3.067(5) 2_677 ?
K2 C1 3.146(6) 2_677 ?
K2 K3 3.8107(19) . ?
K2 K2 3.917(2) 2_677 ?
K3 O3 2.558(5) 2_677 ?
K3 O8 2.590(5) 2_777 ?
K3 O5 2.889(6) 2_777 ?
K3 O6 3.020(6) 2_777 ?
K3 C16 3.106(7) 2_777 ?
K3 K4 3.652(2) . ?
K3 K3 3.655(3) 2_777 ?
K4 O5 2.736(5) 2_777 ?
K4 O6 3.244(7) 2_777 ?
K4 C16 3.329(8) 2_777 ?
K4 K3 4.0961(19) 2_777 ?
