#------------------------------------------------------------------------------
#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/25/7052591.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_7052591
loop_
_publ_author_name
'Gromov, Sergey P.'
'Vedernikov, Artem I.'
'Lobova, Natalia A.'
'Kuz'mina, Lyudmila G.'
'Basok, Stepan S.'
'Strelenko, Yuri A.'
'Alfimov, Michael V.'
'Howard, Judith A. K.'
_publ_section_title
;
 Controlled self-assembly of bis(crown)stilbenes into unusual
 bis-sandwich complexes: structure and stereoselective [2+2]
 photocycloaddition
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              724
_journal_paper_doi               10.1039/c0nj00780c
_journal_volume                  35
_journal_year                    2011
_chemical_formula_sum            'C42 H48 K N3 O17'
_chemical_formula_weight         905.93
_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                104.967(4)
_cell_angle_beta                 108.561(4)
_cell_angle_gamma                105.014(4)
_cell_formula_units_Z            2
_cell_length_a                   12.3927(10)
_cell_length_b                   13.7956(11)
_cell_length_c                   14.7748(12)
_cell_measurement_reflns_used    863
_cell_measurement_temperature    120.0(2)
_cell_measurement_theta_max      25.526
_cell_measurement_theta_min      2.572
_cell_volume                     2146.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120.0(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker SMART-1K'
_diffrn_measurement_method       /W
_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  0.0708
_diffrn_reflns_av_sigmaI/netI    0.2052
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15990
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         10796
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.2583
_refine_ls_R_factor_gt           0.1104
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1133P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2224
_refine_ls_wR_factor_ref         0.2690
_reflns_number_gt                4212
_reflns_number_total             10796
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0NJ00780C.TXT
_cod_data_source_block           1b+K
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7052591
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 0.80213(11) 0.41312(10) 0.17445(8) 0.0321(3) Uani 1 1 d . . .
O1 O 0.5507(3) 0.3800(3) 0.1423(3) 0.0383(9) Uani 1 1 d . . .
O2 O 0.6186(4) 0.2050(3) 0.1013(3) 0.0537(11) Uani 1 1 d . . .
O3 O 0.7321(4) 0.2748(4) -0.0259(3) 0.0549(12) Uani 1 1 d . . .
O4 O 0.8302(3) 0.5056(3) 0.0254(3) 0.0455(10) Uani 1 1 d . . .
O5 O 0.6497(3) 0.5296(3) 0.0919(3) 0.0391(9) Uani 1 1 d . . .
O6 O 0.1500(4) 0.6810(3) 0.6656(3) 0.0442(10) Uani 1 1 d . . .
O7 O 0.0712(3) 0.7345(3) 0.8197(3) 0.0387(9) Uani 1 1 d . . .
O8 O -0.0506(3) 0.5078(3) 0.7799(3) 0.0360(9) Uani 1 1 d . . .
O9 O 0.0618(3) 0.3615(3) 0.7040(3) 0.0368(9) Uani 1 1 d . . .
O10 O 0.1561(4) 0.4927(3) 0.6130(3) 0.0429(10) Uani 1 1 d . . .
C1 C 0.4941(6) 0.2895(5) 0.1617(4) 0.0429(14) Uani 1 1 d . . .
H1A H 0.4090 0.2819 0.1516 0.052 Uiso 1 1 calc R . .
H1B H 0.5403 0.2968 0.2330 0.052 Uiso 1 1 calc R . .
C2 C 0.4950(6) 0.1932(5) 0.0851(5) 0.0520(17) Uani 1 1 d . . .
H2A H 0.4542 0.1261 0.0932 0.062 Uiso 1 1 calc R . .
H2B H 0.4492 0.1875 0.0142 0.062 Uiso 1 1 calc R . .
C3 C 0.6311(7) 0.1379(5) 0.0170(6) 0.066(2) Uani 1 1 d . . .
H3A H 0.5639 0.0661 -0.0130 0.080 Uiso 1 1 calc R . .
H3B H 0.7094 0.1272 0.0436 0.080 Uiso 1 1 calc R . .
C4 C 0.6288(8) 0.1794(6) -0.0654(5) 0.068(2) Uani 1 1 d . . .
H4A H 0.6300 0.1251 -0.1235 0.082 Uiso 1 1 calc R . .
H4B H 0.5531 0.1943 -0.0910 0.082 Uiso 1 1 calc R . .
C5 C 0.7380(6) 0.3195(6) -0.1005(5) 0.0562(18) Uani 1 1 d . . .
H5A H 0.6604 0.3295 -0.1325 0.067 Uiso 1 1 calc R . .
H5B H 0.7498 0.2701 -0.1551 0.067 Uiso 1 1 calc R . .
C6 C 0.8415(6) 0.4245(6) -0.0506(5) 0.0548(18) Uani 1 1 d . . .
H6A H 0.9176 0.4129 -0.0176 0.066 Uiso 1 1 calc R . .
H6B H 0.8502 0.4523 -0.1044 0.066 Uiso 1 1 calc R . .
C7 C 0.7492(6) 0.5543(5) -0.0183(5) 0.0489(16) Uani 1 1 d . . .
H7A H 0.6750 0.4984 -0.0776 0.059 Uiso 1 1 calc R . .
H7B H 0.7904 0.6070 -0.0428 0.059 Uiso 1 1 calc R . .
C8 C 0.7145(5) 0.6104(5) 0.0628(4) 0.0417(14) Uani 1 1 d . . .
H8A H 0.7889 0.6645 0.1233 0.050 Uiso 1 1 calc R . .
H8B H 0.6615 0.6481 0.0358 0.050 Uiso 1 1 calc R . .
C9 C 0.6098(5) 0.5616(5) 0.1656(4) 0.0359(13) Uani 1 1 d . . .
C10 C 0.6196(5) 0.6676(5) 0.2135(5) 0.0408(14) Uani 1 1 d . . .
H10A H 0.6579 0.7243 0.1954 0.049 Uiso 1 1 calc R . .
C11 C 0.5734(5) 0.6892(5) 0.2870(4) 0.0431(15) Uani 1 1 d . . .
H11A H 0.5786 0.7608 0.3177 0.052 Uiso 1 1 calc R . .
C12 C 0.5204(5) 0.6100(5) 0.3165(4) 0.0423(15) Uani 1 1 d . . .
C13 C 0.5089(5) 0.5007(5) 0.2677(4) 0.0365(13) Uani 1 1 d . . .
H13A H 0.4706 0.4443 0.2859 0.044 Uiso 1 1 calc R . .
C14 C 0.5544(5) 0.4795(4) 0.1939(4) 0.0315(12) Uani 1 1 d . . .
C15 C 0.4715(5) 0.6389(5) 0.3943(4) 0.0447(15) Uani 1 1 d . . .
H15A H 0.4754 0.7113 0.4159 0.054 Uiso 1 1 calc R . .
C16 C 0.4243(5) 0.5796(5) 0.4370(4) 0.0393(14) Uani 1 1 d . . .
H16A H 0.4260 0.5089 0.4225 0.047 Uiso 1 1 calc R . .
C17 C 0.3663(5) 0.6158(5) 0.5087(4) 0.0402(14) Uani 1 1 d . . .
C18 C 0.3706(5) 0.7191(5) 0.5452(4) 0.0407(14) Uani 1 1 d . . .
H18A H 0.4225 0.7739 0.5335 0.049 Uiso 1 1 calc R . .
C19 C 0.3013(5) 0.7478(5) 0.5994(4) 0.0423(14) Uani 1 1 d . . .
H19A H 0.3048 0.8200 0.6222 0.051 Uiso 1 1 calc R . .
C20 C 0.2270(5) 0.6672(4) 0.6190(4) 0.0353(13) Uani 1 1 d . . .
C21 C 0.2269(5) 0.5633(5) 0.5867(4) 0.0356(13) Uani 1 1 d . . .
C22 C 0.2968(5) 0.5376(5) 0.5327(4) 0.0341(13) Uani 1 1 d . . .
H22A H 0.2968 0.4664 0.5124 0.041 Uiso 1 1 calc R . .
C23 C 0.1459(6) 0.7862(5) 0.7010(5) 0.0467(15) Uani 1 1 d . . .
H23A H 0.1295 0.8141 0.6447 0.056 Uiso 1 1 calc R . .
H23B H 0.2248 0.8373 0.7585 0.056 Uiso 1 1 calc R . .
C24 C 0.0428(5) 0.7726(5) 0.7365(4) 0.0407(14) Uani 1 1 d . . .
H24A H 0.0332 0.8426 0.7597 0.049 Uiso 1 1 calc R . .
H24B H -0.0352 0.7200 0.6788 0.049 Uiso 1 1 calc R . .
C25 C -0.0330(6) 0.6903(5) 0.8391(4) 0.0438(15) Uani 1 1 d . . .
H25A H -0.0807 0.7378 0.8362 0.053 Uiso 1 1 calc R . .
H25B H -0.0044 0.6895 0.9095 0.053 Uiso 1 1 calc R . .
C26 C -0.1152(5) 0.5783(5) 0.7645(4) 0.0405(14) Uani 1 1 d . . .
H26A H -0.1908 0.5551 0.7758 0.049 Uiso 1 1 calc R . .
H26B H -0.1387 0.5762 0.6932 0.049 Uiso 1 1 calc R . .
C27 C -0.1209(5) 0.4011(5) 0.7030(5) 0.0428(14) Uani 1 1 d . . .
H27A H -0.1386 0.4032 0.6335 0.051 Uiso 1 1 calc R . .
H27B H -0.1997 0.3707 0.7077 0.051 Uiso 1 1 calc R . .
C28 C -0.0449(5) 0.3320(5) 0.7226(4) 0.0398(14) Uani 1 1 d . . .
H28A H -0.0205 0.3377 0.7950 0.048 Uiso 1 1 calc R . .
H28B H -0.0966 0.2555 0.6781 0.048 Uiso 1 1 calc R . .
C29 C 0.0371(5) 0.3211(5) 0.5975(4) 0.0443(15) Uani 1 1 d . . .
H29A H -0.0378 0.3300 0.5569 0.053 Uiso 1 1 calc R . .
H29B H 0.0228 0.2431 0.5742 0.053 Uiso 1 1 calc R . .
C30 C 0.1434(5) 0.3811(4) 0.5801(4) 0.0382(14) Uani 1 1 d . . .
H30A H 0.2191 0.3731 0.6205 0.046 Uiso 1 1 calc R . .
H30B H 0.1273 0.3529 0.5063 0.046 Uiso 1 1 calc R . .
O1P O 0.3821(5) 0.0644(4) 0.2436(4) 0.0762(15) Uani 1 1 d . . .
O2P O 0.2609(5) 0.1978(5) 0.2150(5) 0.0783(17) Uani 1 1 d . . .
O3P O 0.2696(5) 0.3021(4) 0.3573(4) 0.0737(15) Uani 1 1 d . . .
O4P O 0.1382(5) 0.1072(4) 0.5585(4) 0.0861(17) Uani 1 1 d . . .
O5P O 0.1841(6) -0.0331(5) 0.5645(5) 0.096(2) Uani 1 1 d . . .
O6P O 0.3879(6) -0.1629(4) 0.3617(4) 0.0899(19) Uani 1 1 d . . .
O7P O 0.5102(5) -0.0422(5) 0.3340(4) 0.0790(16) Uani 1 1 d . . .
N1 N 0.2718(5) 0.2176(4) 0.3033(5) 0.0513(14) Uani 1 1 d . . .
N2 N 0.1834(5) 0.0419(5) 0.5333(5) 0.0640(16) Uani 1 1 d . . .
N3 N 0.4209(6) -0.0757(5) 0.3536(4) 0.0591(16) Uani 1 1 d . . .
C1P C 0.3437(5) 0.0669(5) 0.3155(5) 0.0474(15) Uani 1 1 d . . .
C2P C 0.2829(5) 0.1359(4) 0.3488(5) 0.0422(14) Uani 1 1 d . . .
C3P C 0.2323(6) 0.1307(5) 0.4172(5) 0.0510(16) Uani 1 1 d . . .
H3PA H 0.1922 0.1784 0.4339 0.061 Uiso 1 1 calc R . .
C4P C 0.2399(6) 0.0533(5) 0.4633(5) 0.0457(15) Uani 1 1 d . . .
C5P C 0.2988(6) -0.0148(4) 0.4383(5) 0.0462(15) Uani 1 1 d . . .
H5PA H 0.3018 -0.0688 0.4670 0.055 Uiso 1 1 calc R . .
C6P C 0.3538(5) -0.0042(5) 0.3713(4) 0.0424(14) Uani 1 1 d . . .
C1S C 0.1469(14) 0.0755(9) 0.9514(6) 0.077(6) Uani 0.626(18) 1 d PGU A -1
H1S H 0.1844 0.0658 1.0137 0.092 Uiso 0.626(18) 1 calc PR A -1
C2S C 0.1938(8) 0.0602(7) 0.8773(8) 0.056(4) Uani 0.626(18) 1 d PGU A -1
H2S H 0.2633 0.0401 0.8888 0.068 Uiso 0.626(18) 1 calc PR A -1
C3S C 0.1390(10) 0.0743(7) 0.7862(6) 0.054(4) Uani 0.626(18) 1 d PGU A -1
H3S H 0.1710 0.0639 0.7355 0.065 Uiso 0.626(18) 1 calc PR A -1
C4S C 0.0373(10) 0.1038(9) 0.7693(8) 0.066(5) Uani 0.626(18) 1 d PGU A -1
H4S H -0.0001 0.1135 0.7071 0.079 Uiso 0.626(18) 1 calc PR A -1
C5S C -0.0095(9) 0.1191(10) 0.8435(13) 0.095(6) Uani 0.626(18) 1 d PGU A -1
H5S H -0.0790 0.1392 0.8320 0.114 Uiso 0.626(18) 1 calc PR A -1
C6S C 0.0453(15) 0.1049(9) 0.9346(11) 0.088(6) Uani 0.626(18) 1 d PGU A -1
H6S H 0.0132 0.1154 0.9853 0.105 Uiso 0.626(18) 1 calc PR A -1
C7S C -0.0145(18) 0.1134(16) 0.8057(13) 0.065(7) Uani 0.374(18) 1 d PGU A -2
H7S H -0.0782 0.1282 0.7624 0.078 Uiso 0.374(18) 1 calc PR A -2
C8S C -0.0124(13) 0.1089(12) 0.8991(14) 0.057(6) Uani 0.374(18) 1 d PGU A -2
H8S H -0.0747 0.1206 0.9197 0.068 Uiso 0.374(18) 1 calc PR A -2
C9S C 0.0807(17) 0.0873(13) 0.9624(9) 0.055(6) Uani 0.374(18) 1 d PGU A -2
H9S H 0.0822 0.0843 1.0263 0.066 Uiso 0.374(18) 1 calc PR A -2
C10S C 0.1719(13) 0.0702(16) 0.9323(19) 0.053(7) Uani 0.374(18) 1 d PGU A -2
H10S H 0.2355 0.0555 0.9756 0.064 Uiso 0.374(18) 1 calc PR A -2
C11S C 0.170(2) 0.0747(18) 0.839(2) 0.122(13) Uani 0.374(18) 1 d PGU A -2
H11S H 0.2320 0.0630 0.8183 0.146 Uiso 0.374(18) 1 calc PR A -2
C12S C 0.077(3) 0.0963(19) 0.7756(13) 0.078(9) Uani 0.374(18) 1 d PGU A -2
H12S H 0.0751 0.0994 0.7117 0.093 Uiso 0.374(18) 1 calc PR A -2
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 K1 O3 95.41(12) 2_666 . ?
O8 K1 O2 135.24(12) 2_666 . ?
O3 K1 O2 61.92(12) . . ?
O8 K1 O9 62.50(11) 2_666 2_666 ?
O3 K1 O9 137.02(12) . 2_666 ?
O2 K1 O9 158.15(11) . 2_666 ?
O8 K1 O7 61.87(11) 2_666 2_666 ?
O3 K1 O7 71.26(12) . 2_666 ?
O2 K1 O7 74.00(12) . 2_666 ?
O9 K1 O7 118.81(11) 2_666 2_666 ?
O8 K1 O4 72.95(10) 2_666 . ?
O3 K1 O4 61.32(13) . . ?
O2 K1 O4 117.84(12) . . ?
O9 K1 O4 76.54(11) 2_666 . ?
O7 K1 O4 108.83(11) 2_666 . ?
O8 K1 O10 92.54(11) 2_666 2_666 ?
O3 K1 O10 165.65(13) . 2_666 ?
O2 K1 O10 104.22(12) . 2_666 ?
O9 K1 O10 57.32(10) 2_666 2_666 ?
O7 K1 O10 102.36(10) 2_666 2_666 ?
O4 K1 O10 132.74(12) . 2_666 ?
O8 K1 O1 167.51(11) 2_666 . ?
O3 K1 O1 92.22(12) . . ?
O2 K1 O1 57.24(11) . . ?
O9 K1 O1 105.34(11) 2_666 . ?
O7 K1 O1 130.27(11) 2_666 . ?
O4 K1 O1 102.38(11) . . ?
O10 K1 O1 82.18(11) 2_666 . ?
O8 K1 O6 90.08(11) 2_666 2_666 ?
O3 K1 O6 116.35(12) . 2_666 ?
O2 K1 O6 70.40(12) . 2_666 ?
O9 K1 O6 100.96(11) 2_666 2_666 ?
O7 K1 O6 56.42(10) 2_666 2_666 ?
O4 K1 O6 162.11(11) . 2_666 ?
O10 K1 O6 51.60(10) 2_666 2_666 ?
O1 K1 O6 95.38(11) . 2_666 ?
O8 K1 O5 118.94(11) 2_666 . ?
O3 K1 O5 89.15(12) . . ?
O2 K1 O5 99.92(12) . . ?
O9 K1 O5 73.48(10) 2_666 . ?
O7 K1 O5 160.17(10) 2_666 . ?
O4 K1 O5 56.67(10) . . ?
O10 K1 O5 97.42(10) 2_666 . ?
O1 K1 O5 51.18(10) . . ?
O6 K1 O5 140.20(10) 2_666 . ?
O8 K1 C14 145.49(13) 2_666 . ?
O3 K1 C14 109.30(13) . . ?
O2 K1 C14 78.82(13) . . ?
O9 K1 C14 83.09(12) 2_666 . ?
O7 K1 C14 148.50(12) 2_666 . ?
O4 K1 C14 97.74(12) . . ?
O10 K1 C14 69.13(12) 2_666 . ?
O1 K1 C14 22.24(11) . . ?
O6 K1 C14 99.55(11) 2_666 . ?
O5 K1 C14 41.11(11) . . ?
O8 K1 C9 126.77(13) 2_666 . ?
O3 K1 C9 107.54(13) . . ?
O2 K1 C9 97.63(13) . . ?
O9 K1 C9 68.28(12) 2_666 . ?
O7 K1 C9 171.19(13) 2_666 . ?
O4 K1 C9 77.29(12) . . ?
O10 K1 C9 76.72(12) 2_666 . ?
O1 K1 C9 41.01(12) . . ?
O6 K1 C9 118.66(12) 2_666 . ?
O5 K1 C9 22.05(11) . . ?
C14 K1 C9 23.00(12) . . ?
C14 O1 C1 119.6(4) . . ?
C14 O1 K1 104.7(3) . . ?
C1 O1 K1 113.0(3) . . ?
C3 O2 C2 114.7(5) . . ?
C3 O2 K1 107.1(4) . . ?
C2 O2 K1 120.4(3) . . ?
C4 O3 C5 112.3(5) . . ?
C4 O3 K1 116.8(3) . . ?
C5 O3 K1 118.9(4) . . ?
C7 O4 C6 113.0(4) . . ?
C7 O4 K1 121.8(3) . . ?
C6 O4 K1 105.5(3) . . ?
C9 O5 C8 118.6(4) . . ?
C9 O5 K1 102.8(3) . . ?
C8 O5 K1 111.9(3) . . ?
C20 O6 C23 118.5(4) . . ?
C20 O6 K1 106.8(3) . 2_666 ?
C23 O6 K1 113.6(3) . 2_666 ?
C25 O7 C24 113.0(4) . . ?
C25 O7 K1 106.1(3) . 2_666 ?
C24 O7 K1 121.6(3) . 2_666 ?
C26 O8 C27 110.5(4) . . ?
C26 O8 K1 117.3(3) . 2_666 ?
C27 O8 K1 116.2(3) . 2_666 ?
C28 O9 C29 113.0(4) . . ?
C28 O9 K1 107.0(3) . 2_666 ?
C29 O9 K1 120.0(3) . 2_666 ?
C21 O10 C30 120.0(4) . . ?
C21 O10 K1 110.9(3) . 2_666 ?
C30 O10 K1 114.2(3) . 2_666 ?
O1 C1 C2 105.4(4) . . ?
O2 C2 C1 109.9(5) . . ?
O2 C3 C4 115.3(6) . . ?
O2 C3 K1 50.1(3) . . ?
C4 C3 K1 82.4(4) . . ?
O3 C4 C3 108.6(6) . . ?
O3 C5 C6 108.9(5) . . ?
O4 C6 C5 114.9(5) . . ?
O4 C7 C8 108.2(4) . . ?
O5 C8 C7 107.8(5) . . ?
O5 C9 C14 115.1(5) . . ?
O5 C9 C10 125.6(5) . . ?
C14 C9 C10 119.3(5) . . ?
O5 C9 K1 55.2(2) . . ?
C14 C9 K1 77.7(3) . . ?
C10 C9 K1 138.0(4) . . ?
C11 C10 C9 119.8(5) . . ?
C12 C11 C10 121.6(5) . . ?
C11 C12 C13 119.2(5) . . ?
C11 C12 C15 118.5(5) . . ?
C13 C12 C15 122.2(6) . . ?
C14 C13 C12 118.9(5) . . ?
O1 C14 C13 124.9(5) . . ?
O1 C14 C9 113.9(4) . . ?
C13 C14 C9 121.2(5) . . ?
O1 C14 K1 53.1(2) . . ?
C13 C14 K1 136.8(3) . . ?
C9 C14 K1 79.3(3) . . ?
C16 C15 C12 129.0(6) . . ?
C15 C16 C17 123.9(6) . . ?
C18 C17 C22 118.1(5) . . ?
C18 C17 C16 123.8(5) . . ?
C22 C17 C16 118.0(5) . . ?
C17 C18 C19 122.9(5) . . ?
C20 C19 C18 118.5(5) . . ?
O6 C20 C21 115.6(5) . . ?
O6 C20 C19 125.4(5) . . ?
C21 C20 C19 119.0(5) . . ?
O10 C21 C20 114.4(4) . . ?
O10 C21 C22 124.6(5) . . ?
C20 C21 C22 121.0(5) . . ?
C17 C22 C21 120.4(5) . . ?
O6 C23 C24 105.9(5) . . ?
O7 C24 C23 109.0(5) . . ?
O7 C25 C26 113.3(4) . . ?
O8 C26 C25 108.2(4) . . ?
O8 C27 C28 107.3(4) . . ?
O9 C28 C27 113.8(4) . . ?
O9 C29 C30 110.0(5) . . ?
O10 C30 C29 106.2(4) . . ?
O2P N1 O3P 124.0(6) . . ?
O2P N1 C2P 118.9(6) . . ?
O3P N1 C2P 117.0(6) . . ?
O4P N2 O5P 124.0(7) . . ?
O4P N2 C4P 117.8(6) . . ?
O5P N2 C4P 118.2(6) . . ?
O6P N3 O7P 123.7(6) . . ?
O6P N3 C6P 118.5(7) . . ?
O7P N3 C6P 117.8(6) . . ?
O1P C1P C6P 122.8(6) . . ?
O1P C1P C2P 126.2(6) . . ?
C6P C1P C2P 111.0(6) . . ?
C3P C2P C1P 125.8(5) . . ?
C3P C2P N1 116.5(5) . . ?
C1P C2P N1 117.7(6) . . ?
C2P C3P C4P 119.0(6) . . ?
C5P C4P C3P 119.5(6) . . ?
C5P C4P N2 119.4(6) . . ?
C3P C4P N2 121.1(6) . . ?
C4P C5P C6P 119.8(5) . . ?
C5P C6P C1P 124.4(5) . . ?
C5P C6P N3 116.2(5) . . ?
C1P C6P N3 119.2(6) . . ?
C2S C1S C6S 120.0 . . ?
C1S C2S C3S 120.0 . . ?
C4S C3S C2S 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C8S C7S C12S 120.0 . . ?
C7S C8S C9S 120.0 . . ?
C10S C9S C8S 120.0 . . ?
C9S C10S C11S 120.0 . . ?
C12S C11S C10S 120.0 . . ?
C11S C12S C7S 120.0 . . ?
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 O8 2.772(4) 2_666 ?
K1 O3 2.783(4) . ?
K1 O2 2.834(4) . ?
K1 O9 2.865(4) 2_666 ?
K1 O7 2.877(4) 2_666 ?
K1 O4 2.882(4) . ?
K1 O10 2.885(4) 2_666 ?
K1 O1 2.890(4) . ?
K1 O6 2.953(4) 2_666 ?
K1 O5 2.959(4) . ?
K1 C14 3.497(5) . ?
K1 C9 3.516(5) . ?
O1 C14 1.368(6) . ?
O1 C1 1.411(6) . ?
O2 C3 1.427(7) . ?
O2 C2 1.430(7) . ?
O3 C4 1.401(8) . ?
O3 C5 1.407(7) . ?
O4 C7 1.427(6) . ?
O4 C6 1.437(7) . ?
O5 C9 1.353(6) . ?
O5 C8 1.440(6) . ?
O6 C20 1.366(6) . ?
O6 C23 1.429(6) . ?
O6 K1 2.953(4) 2_666 ?
O7 C25 1.429(6) . ?
O7 C24 1.437(6) . ?
O7 K1 2.877(4) 2_666 ?
O8 C26 1.428(6) . ?
O8 C27 1.435(7) . ?
O8 K1 2.772(4) 2_666 ?
O9 C28 1.414(6) . ?
O9 C29 1.425(6) . ?
O9 K1 2.865(4) 2_666 ?
O10 C21 1.357(6) . ?
O10 C30 1.439(6) . ?
O10 K1 2.885(4) 2_666 ?
C1 C2 1.513(8) . ?
C3 C4 1.469(9) . ?
C5 C6 1.473(9) . ?
C7 C8 1.497(8) . ?
C9 C14 1.398(7) . ?
C9 C10 1.405(8) . ?
C10 C11 1.383(8) . ?
C11 C12 1.370(8) . ?
C12 C13 1.440(8) . ?
C12 C15 1.476(8) . ?
C13 C14 1.380(7) . ?
C15 C16 1.290(8) . ?
C16 C17 1.512(8) . ?
C17 C18 1.368(8) . ?
C17 C22 1.394(8) . ?
C18 C19 1.409(8) . ?
C19 C20 1.404(8) . ?
C20 C21 1.388(7) . ?
C21 C22 1.402(7) . ?
C23 C24 1.515(8) . ?
C25 C26 1.493(8) . ?
C27 C28 1.521(7) . ?
C29 C30 1.499(8) . ?
O1P C1P 1.292(7) . ?
O2P N1 1.216(7) . ?
O3P N1 1.244(6) . ?
O4P N2 1.218(7) . ?
O5P N2 1.238(7) . ?
O6P N3 1.215(8) . ?
O7P N3 1.236(7) . ?
N1 C2P 1.470(7) . ?
N2 C4P 1.439(8) . ?
N3 C6P 1.472(7) . ?
C1P C6P 1.439(8) . ?
C1P C2P 1.442(8) . ?
C2P C3P 1.356(8) . ?
C3P C4P 1.414(8) . ?
C4P C5P 1.379(8) . ?
C5P C6P 1.385(8) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C2S C3S 1.3900 . ?
C3S C4S 1.3900 . ?
C4S C5S 1.3900 . ?
C5S C6S 1.3900 . ?
C7S C8S 1.3900 . ?
C7S C12S 1.3900 . ?
C8S C9S 1.3900 . ?
C9S C10S 1.3900 . ?
C10S C11S 1.3900 . ?
C11S C12S 1.3900 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139175978
