#------------------------------------------------------------------------------
#$Date: 2022-05-07 04:06:23 +0300 (Sat, 07 May 2022) $
#$Revision: 275178 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/41/7204133.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_7204133
loop_
_publ_author_name
'Komatsu, Naoki'
'Chishiro, Takefumi'
_publ_section_title
;
 Serial synthesis of oxa[3.n]cyclophanes and homooxacalix[n]arenes via
 reductive coupling of arenedialdehydes, and their X-ray structures
;
_journal_coden_ASTM              JCSPCE
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              1532
_journal_page_last               1537
_journal_paper_doi               10.1039/b102031p
_journal_year                    2001
_chemical_formula_sum            'C40 H48 O8 S4'
_chemical_formula_weight         785.05
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Thu Nov 30 19:57:10 2000'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                100.26(2)
_cell_angle_beta                 107.11(2)
_cell_angle_gamma                116.99(1)
_cell_formula_units_Z            2
_cell_length_a                   13.210(3)
_cell_length_b                   14.508(3)
_cell_length_c                   13.117(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    295.7
_cell_measurement_theta_max      13.1
_cell_measurement_theta_min      10.1
_cell_volume                     1992.5(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 1.0002
_diffrn_measured_fraction_theta_max 1.0002
_diffrn_measurement_device_type  'Rigaku AFC7S'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9533
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0.69
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.342
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     469
_refine_ls_number_reflns         3603
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00207|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0876
_reflns_number_gt                3603
_reflns_number_total             9133
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            b102031p.txt
_cod_data_source_block           chishiro990224-1
_cod_original_cell_volume        1992.3(8)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C40 H48 O8 S4 '
_cod_database_code               7204133
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S(1) S -0.0275(2) 0.0286(2) 0.2006(2) 0.0842(6) Uani 1.00 d . . .
S(2) S 0.1949(1) 0.3625(1) 0.8732(1) 0.0675(5) Uani 1.00 d . . .
S(3) S 0.3880(2) 0.0411(2) 0.8218(2) 0.0929(7) Uani 1.00 d . . .
S(4) S 1.1038(2) 0.2658(1) 0.5166(2) 0.0736(6) Uani 1.00 d . . .
O(1) O 0.4509(3) 0.2460(3) 0.1330(3) 0.058(1) Uani 1.00 d . . .
O(2) O 0.5150(4) 0.1969(3) 0.3604(3) 0.060(1) Uani 1.00 d . . .
O(3) O 0.4169(4) 0.2774(3) 0.5967(3) 0.055(1) Uani 1.00 d . . .
O(4) O 0.6578(3) 0.5516(3) 0.7985(3) 0.056(1) Uani 1.00 d . . .
O(5) O 0.8689(3) 0.3567(3) 1.1964(3) 0.052(1) Uani 1.00 d . . .
O(6) O 0.9396(4) 0.2621(3) 0.9945(3) 0.062(1) Uani 1.00 d . . .
O(7) O 0.7271(4) 0.1134(3) 0.6374(3) 0.066(1) Uani 1.00 d . . .
O(8) O 0.8267(4) 0.4350(4) 0.6838(3) 0.063(1) Uani 1.00 d . . .
C(1) C 0.3854(5) 0.2937(5) 0.0847(5) 0.051(2) Uani 1.00 d . . .
C(2) C 0.3699(6) 0.1353(5) 0.1242(5) 0.058(2) Uani 1.00 d . . .
C(3) C 0.3154(5) 0.1313(4) 0.2100(4) 0.045(1) Uani 1.00 d . . .
C(4) C 0.1889(5) 0.0922(4) 0.1769(5) 0.052(2) Uani 1.00 d . . .
C(5) C 0.1359(5) 0.0837(4) 0.2540(5) 0.052(2) Uani 1.00 d . . .
C(6) C 0.2135(6) 0.1191(5) 0.3691(5) 0.054(2) Uani 1.00 d . . .
C(7) C 0.3400(6) 0.1584(4) 0.4058(4) 0.052(2) Uani 1.00 d . . .
C(8) C 0.3904(5) 0.1645(4) 0.3260(5) 0.048(2) Uani 1.00 d . . .
C(9) C 0.4185(7) 0.1905(6) 0.5305(5) 0.072(2) Uani 1.00 d . . .
C(10) C 0.4899(5) 0.3127(5) 0.7162(4) 0.054(2) Uani 1.00 d . . .
C(11) C 0.4679(5) 0.3952(4) 0.7796(4) 0.045(2) Uani 1.00 d . . .
C(12) C 0.3613(5) 0.3553(4) 0.7996(4) 0.048(2) Uani 1.00 d . . .
C(13) C 0.3342(4) 0.4255(4) 0.8540(4) 0.043(1) Uani 1.00 d . . .
C(14) C 0.4169(5) 0.5393(5) 0.8912(4) 0.047(2) Uani 1.00 d . . .
C(15) C 0.5257(5) 0.5822(4) 0.8717(4) 0.042(1) Uani 1.00 d . . .
C(16) C 0.5490(4) 0.5097(4) 0.8147(4) 0.041(1) Uani 1.00 d . . .
C(17) C 0.9445(6) 0.4054(5) 1.3171(5) 0.055(2) Uani 1.00 d . . .
C(18) C 0.8274(7) 0.2447(5) 1.1534(5) 0.068(2) Uani 1.00 d . . .
C(19) C 0.7534(6) 0.1974(5) 1.0260(5) 0.058(2) Uani 1.00 d . . .
C(20) C 0.6246(6) 0.1462(5) 0.9808(6) 0.064(2) Uani 1.00 d . . .
C(21) C 0.5510(6) 0.0960(5) 0.8633(6) 0.064(2) Uani 1.00 d . . .
C(22) C 0.6094(5) 0.0962(4) 0.7902(5) 0.057(2) Uani 1.00 d . . .
C(23) C 0.7391(5) 0.1474(4) 0.8325(5) 0.052(2) Uani 1.00 d . . .
C(24) C 0.8096(5) 0.2001(4) 0.9507(5) 0.053(2) Uani 1.00 d . . .
C(25) C 0.8026(6) 0.1445(5) 0.7537(5) 0.061(2) Uani 1.00 d . . .
C(26) C 0.7263(5) 0.2026(5) 0.6120(5) 0.063(2) Uani 1.00 d . . .
C(27) C 0.8498(5) 0.2858(5) 0.6115(4) 0.050(2) Uani 1.00 d . . .
C(28) C 0.9183(5) 0.2496(4) 0.5729(4) 0.048(2) Uani 1.00 d . . .
C(29) C 1.0284(5) 0.3234(5) 0.5696(4) 0.048(2) Uani 1.00 d . . .
C(30) C 1.0721(5) 0.4347(5) 0.6041(4) 0.049(2) Uani 1.00 d . . .
C(31) C 1.0055(5) 0.4733(4) 0.6432(4) 0.046(2) Uani 1.00 d . . .
C(32) C 0.8952(5) 0.3982(5) 0.6473(4) 0.051(2) Uani 1.00 d . . .
C(33) C -0.0721(7) -0.0376(7) 0.2936(8) 0.106(3) Uani 1.00 d . . .
C(34) C 0.6016(6) 0.3139(6) 0.3980(7) 0.088(2) Uani 1.00 d . . .
C(35) C 0.1900(6) 0.4758(6) 0.9435(6) 0.076(2) Uani 1.00 d . . .
C(36) C 0.6441(7) 0.5658(6) 0.6911(6) 0.079(3) Uani 1.00 d . . .
C(37) C 0.3305(8) -0.0481(8) 0.6955(9) 0.108(4) Uani 1.00 d . . .
C(38) C 1.0025(6) 0.2044(6) 1.0147(6) 0.078(2) Uani 1.00 d . . .
C(39) C 1.2421(7) 0.3844(6) 0.5302(6) 0.073(2) Uani 1.00 d . . .
C(40) C 0.8663(6) 0.4690(6) 0.8055(5) 0.070(2) Uani 1.00 d . . .
H(1a) H 0.3155 0.2757 0.1050 0.0533 Uiso 1.00 calc . . .
H(1b) H 0.3491 0.2623 0.0017 0.0533 Uiso 1.00 calc . . .
H(2a) H 0.3022 0.0935 0.0476 0.0588 Uiso 1.00 calc . . .
H(2b) H 0.4163 0.0993 0.1338 0.0588 Uiso 1.00 calc . . .
H(4) H 0.1362 0.0697 0.0959 0.0531 Uiso 1.00 calc . . .
H(6) H 0.1774 0.1151 0.4249 0.0567 Uiso 1.00 calc . . .
H(9a) H 0.5043 0.2143 0.5434 0.0732 Uiso 1.00 calc . . .
H(9b) H 0.3875 0.1275 0.5538 0.0732 Uiso 1.00 calc . . .
H(10a) H 0.4655 0.2491 0.7404 0.0537 Uiso 1.00 calc . . .
H(10b) H 0.5778 0.3457 0.7337 0.0537 Uiso 1.00 calc . . .
H(12) H 0.3047 0.2754 0.7761 0.0460 Uiso 1.00 calc . . .
H(14) H 0.4000 0.5903 0.9314 0.0480 Uiso 1.00 calc . . .
H(17a) H 0.8942 0.3695 1.3559 0.0565 Uiso 1.00 calc . . .
H(17b) H 1.0121 0.3926 1.3358 0.0565 Uiso 1.00 calc . . .
H(18a) H 0.9004 0.2359 1.1724 0.0636 Uiso 1.00 calc . . .
H(18b) H 0.7792 0.2025 1.1901 0.0636 Uiso 1.00 calc . . .
H(20) H 0.5834 0.1450 1.0328 0.0652 Uiso 1.00 calc . . .
H(22) H 0.5573 0.0601 0.7079 0.0567 Uiso 1.00 calc . . .
H(25a) H 0.8291 0.0920 0.7600 0.0642 Uiso 1.00 calc . . .
H(25b) H 0.8789 0.2162 0.7797 0.0642 Uiso 1.00 calc . . .
H(26a) H 0.6569 0.1748 0.5385 0.0643 Uiso 1.00 calc . . .
H(26b) H 0.7099 0.2410 0.6680 0.0643 Uiso 1.00 calc . . .
H(28) H 0.8879 0.1702 0.5484 0.0467 Uiso 1.00 calc . . .
H(30) H 1.1495 0.4881 0.6019 0.0462 Uiso 1.00 calc . . .
H(33a) H -0.1599 -0.0778 0.2731 0.0849 Uiso 1.00 calc . . .
H(33b) H -0.0466 -0.0921 0.2992 0.0849 Uiso 1.00 calc . . .
H(33c) H -0.0306 0.0139 0.3732 0.0849 Uiso 1.00 calc . . .
H(34a) H 0.6869 0.3339 0.4285 0.1105 Uiso 1.00 calc . . .
H(34b) H 0.5892 0.3391 0.3332 0.0922 Uiso 1.00 calc . . .
H(34c) H 0.5905 0.3556 0.4538 0.0922 Uiso 1.00 calc . . .
H(35a) H 0.1136 0.4518 0.9510 0.0783 Uiso 1.00 calc . . .
H(35b) H 0.2587 0.5195 1.0189 0.0783 Uiso 1.00 calc . . .
H(35c) H 0.1982 0.5253 0.9013 0.0783 Uiso 1.00 calc . . .
H(36a) H 0.5779 0.4953 0.6274 0.0797 Uiso 1.00 calc . . .
H(36b) H 0.6180 0.6172 0.6831 0.0797 Uiso 1.00 calc . . .
H(36c) H 0.7185 0.5904 0.6805 0.0797 Uiso 1.00 calc . . .
H(37a) H 0.3605 -0.0976 0.6931 0.0828 Uiso 1.00 calc . . .
H(37b) H 0.2379 -0.0973 0.6624 0.0828 Uiso 1.00 calc . . .
H(37c) H 0.3466 -0.0144 0.6398 0.1214 Uiso 1.00 calc . . .
H(38a) H 0.9852 0.1687 1.0689 0.0822 Uiso 1.00 calc . . .
H(38b) H 0.9778 0.1474 0.9460 0.0988 Uiso 1.00 calc . . .
H(38c) H 1.0929 0.2539 1.0469 0.0822 Uiso 1.00 calc . . .
H(39a) H 1.2212 0.4220 0.4818 0.0730 Uiso 1.00 calc . . .
H(39b) H 1.2950 0.3648 0.5096 0.0732 Uiso 1.00 calc . . .
H(39c) H 1.2904 0.4378 0.6079 0.0732 Uiso 1.00 calc . . .
H(40a) H 0.8145 0.4891 0.8282 0.0719 Uiso 1.00 calc . . .
H(40b) H 0.8606 0.4081 0.8312 0.0719 Uiso 1.00 calc . . .
H(40c) H 0.9516 0.5299 0.8468 0.0862 Uiso 1.00 calc . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S S 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(5) S(1) C(33) 103.7(3) . 1_555 1_555 yes
C(13) S(2) C(35) 104.3(3) . 1_555 1_555 yes
C(21) S(3) C(37) 100.0(4) . 1_555 1_555 yes
C(29) S(4) C(39) 103.4(3) . 1_555 1_555 yes
C(1) O(1) C(2) 113.4(4) . 1_555 1_555 yes
C(8) O(2) C(34) 114.6(5) . 1_555 1_555 yes
C(9) O(3) C(10) 112.7(4) . 1_555 1_555 yes
C(16) O(4) C(36) 114.6(4) . 1_555 1_555 yes
C(17) O(5) C(18) 111.5(4) . 1_555 1_555 yes
C(24) O(6) C(38) 117.3(4) . 1_555 1_555 yes
C(25) O(7) C(26) 112.2(5) . 1_555 1_555 yes
C(32) O(8) C(40) 113.2(4) . 1_555 1_555 yes
O(1) C(1) C(15*) 109.2(4) . 1_555 1_555 yes
O(1) C(2) C(3) 112.9(5) . 1_555 1_555 yes
C(2) C(3) C(4) 121.5(5) . 1_555 1_555 yes
C(2) C(3) C(8) 120.7(5) . 1_555 1_555 yes
C(4) C(3) C(8) 117.8(5) . 1_555 1_555 yes
C(3) C(4) C(5) 122.3(5) . 1_555 1_555 yes
S(1) C(5) C(4) 118.1(4) . 1_555 1_555 yes
S(1) C(5) C(6) 123.5(5) . 1_555 1_555 yes
C(4) C(5) C(6) 118.4(5) . 1_555 1_555 yes
C(5) C(6) C(7) 121.1(5) . 1_555 1_555 yes
C(6) C(7) C(8) 119.2(5) . 1_555 1_555 yes
C(6) C(7) C(9) 119.0(5) . 1_555 1_555 yes
C(8) C(7) C(9) 121.8(6) . 1_555 1_555 yes
O(2) C(8) C(3) 119.0(5) . 1_555 1_555 yes
O(2) C(8) C(7) 119.8(5) . 1_555 1_555 yes
C(3) C(8) C(7) 121.1(5) . 1_555 1_555 yes
O(3) C(9) C(7) 109.4(5) . 1_555 1_555 yes
O(3) C(10) C(11) 108.0(4) . 1_555 1_555 yes
C(10) C(11) C(12) 119.0(5) . 1_555 1_555 yes
C(10) C(11) C(16) 122.2(5) . 1_555 1_555 yes
C(12) C(11) C(16) 118.8(5) . 1_555 1_555 yes
C(11) C(12) C(13) 121.9(5) . 1_555 1_555 yes
S(2) C(13) C(12) 116.8(4) . 1_555 1_555 yes
S(2) C(13) C(14) 124.2(4) . 1_555 1_555 yes
C(12) C(13) C(14) 119.0(5) . 1_555 1_555 yes
C(13) C(14) C(15) 120.3(5) . 1_555 1_555 yes
C(1*) C(15) C(14) 118.8(5) . 1_555 1_555 yes
C(1*) C(15) C(16) 121.8(5) . 1_555 1_555 yes
C(14) C(15) C(16) 119.4(5) . 1_555 1_555 yes
O(4) C(16) C(11) 119.9(5) . 1_555 1_555 yes
O(4) C(16) C(15) 119.5(5) . 1_555 1_555 yes
C(11) C(16) C(15) 120.6(5) . 1_555 1_555 yes
O(5) C(17) C(31*) 109.1(4) . 1_555 1_555 yes
O(5) C(18) C(19) 110.2(5) . 1_555 1_555 yes
C(18) C(19) C(20) 119.1(6) . 1_555 1_555 yes
C(18) C(19) C(24) 122.4(6) . 1_555 1_555 yes
C(20) C(19) C(24) 118.5(5) . 1_555 1_555 yes
C(19) C(20) C(21) 121.4(6) . 1_555 1_555 yes
S(3) C(21) C(20) 114.6(5) . 1_555 1_555 yes
S(3) C(21) C(22) 126.5(5) . 1_555 1_555 yes
C(20) C(21) C(22) 118.8(6) . 1_555 1_555 yes
C(21) C(22) C(23) 121.4(5) . 1_555 1_555 yes
C(22) C(23) C(24) 117.8(5) . 1_555 1_555 yes
C(22) C(23) C(25) 121.6(5) . 1_555 1_555 yes
C(24) C(23) C(25) 120.6(5) . 1_555 1_555 yes
O(6) C(24) C(19) 118.9(5) . 1_555 1_555 yes
O(6) C(24) C(23) 119.0(5) . 1_555 1_555 yes
C(19) C(24) C(23) 122.0(5) . 1_555 1_555 yes
O(7) C(25) C(23) 114.7(5) . 1_555 1_555 yes
O(7) C(26) C(27) 112.8(5) . 1_555 1_555 yes
C(26) C(27) C(28) 120.7(5) . 1_555 1_555 yes
C(26) C(27) C(32) 120.8(5) . 1_555 1_555 yes
C(28) C(27) C(32) 118.6(5) . 1_555 1_555 yes
C(27) C(28) C(29) 121.3(5) . 1_555 1_555 yes
S(4) C(29) C(28) 116.4(4) . 1_555 1_555 yes
S(4) C(29) C(30) 123.7(4) . 1_555 1_555 yes
C(28) C(29) C(30) 119.8(5) . 1_555 1_555 yes
C(29) C(30) C(31) 120.1(5) . 1_555 1_555 yes
C(17*) C(31) C(30) 119.5(5) . 1_555 1_555 yes
C(17*) C(31) C(32) 120.9(5) . 1_555 1_555 yes
C(30) C(31) C(32) 119.5(5) . 1_555 1_555 yes
O(8) C(32) C(27) 119.1(5) . 1_555 1_555 yes
O(8) C(32) C(31) 120.2(5) . 1_555 1_555 yes
C(27) C(32) C(31) 120.6(5) . 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S(1) C(5) 1.770(6) . . yes
S(1) C(33) 1.757(9) . . yes
S(2) C(13) 1.765(5) . . yes
S(2) C(35) 1.774(7) . . yes
S(3) C(21) 1.778(7) . . yes
S(3) C(37) 1.61(1) . . yes
S(4) C(29) 1.770(5) . . yes
S(4) C(39) 1.782(7) . . yes
O(1) C(1) 1.417(6) . . yes
O(1) C(2) 1.428(7) . . yes
O(2) C(8) 1.385(6) . . yes
O(2) C(34) 1.429(8) . . yes
O(3) C(9) 1.410(7) . . yes
O(3) C(10) 1.423(6) . . yes
O(4) C(16) 1.383(6) . . yes
O(4) C(36) 1.430(7) . . yes
O(5) C(17) 1.427(6) . . yes
O(5) C(18) 1.392(7) . . yes
O(6) C(24) 1.386(7) . . yes
O(6) C(38) 1.429(8) . . yes
O(7) C(25) 1.406(7) . . yes
O(7) C(26) 1.397(7) . . yes
O(8) C(32) 1.391(6) . . yes
O(8) C(40) 1.435(7) . . yes
C(1) C(15*) 1.506(7) . . yes
C(2) C(3) 1.501(8) . . yes
C(3) C(4) 1.389(8) . . yes
C(3) C(8) 1.395(7) . . yes
C(4) C(5) 1.382(8) . . yes
C(5) C(6) 1.388(8) . . yes
C(6) C(7) 1.383(8) . . yes
C(7) C(8) 1.391(8) . . yes
C(7) C(9) 1.503(8) . . yes
C(10) C(11) 1.521(7) . . yes
C(11) C(12) 1.385(7) . . yes
C(11) C(16) 1.393(7) . . yes
C(12) C(13) 1.377(7) . . yes
C(13) C(14) 1.386(7) . . yes
C(14) C(15) 1.407(7) . . yes
C(15) C(16) 1.383(7) . . yes
C(17) C(31*) 1.490(8) . . yes
C(18) C(19) 1.497(8) . . yes
C(19) C(20) 1.378(9) . . yes
C(19) C(24) 1.396(8) . . yes
C(20) C(21) 1.388(8) . . yes
C(21) C(22) 1.397(8) . . yes
C(22) C(23) 1.390(8) . . yes
C(23) C(24) 1.391(8) . . yes
C(23) C(25) 1.517(8) . . yes
C(26) C(27) 1.530(8) . . yes
C(27) C(28) 1.398(7) . . yes
C(27) C(32) 1.384(8) . . yes
C(28) C(29) 1.380(8) . . yes
C(29) C(30) 1.372(8) . . yes
C(30) C(31) 1.401(7) . . yes
C(31) C(32) 1.393(8) . . yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O(3) C(39) 3.326(7) . 1_455 ?
O(4) C(40) 3.451(7) . . ?
O(4) C(35) 3.585(7) . 2_667 ?
O(5) C(35) 3.513(8) . 2_667 ?
O(7) C(7) 3.519(7) . 2_656 ?
O(8) C(34) 3.512(8) . . ?
C(13) C(15) 3.576(7) . 2_667 ?
C(17) C(30) 3.498(7) . 1_556 ?
C(28) C(37) 3.54(1) . 2_656 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S(1) C(5) C(4) C(3) -178.1(4) 1_555 1_555 1_555 1_555 yes
S(1) C(5) C(6) C(7) 178.0(4) 1_555 1_555 1_555 1_555 yes
S(2) C(13) C(12) C(11) 179.9(4) 1_555 1_555 1_555 1_555 yes
S(2) C(13) C(14) C(15) -179.8(4) 1_555 1_555 1_555 1_555 yes
S(3) C(21) C(20) C(19) -176.8(5) 1_555 1_555 1_555 1_555 yes
S(3) C(21) C(22) C(23) 176.2(4) 1_555 1_555 1_555 1_555 yes
S(4) C(29) C(28) C(27) -179.0(4) 1_555 1_555 1_555 1_555 yes
S(4) C(29) C(30) C(31) 178.9(4) 1_555 1_555 1_555 1_555 yes
O(1) C(1) C(15) C(14) 58.1(6) 1_555 1_555 2_666 2_666 yes
O(1) C(1) C(15) C(16) -122.8(5) 1_555 1_555 2_666 2_666 yes
O(1) C(2) C(3) C(4) 109.6(6) 1_555 1_555 1_555 1_555 yes
O(1) C(2) C(3) C(8) -71.9(6) 1_555 1_555 1_555 1_555 yes
O(2) C(8) C(3) C(2) -2.8(7) 1_555 1_555 1_555 1_555 yes
O(2) C(8) C(3) C(4) 175.8(4) 1_555 1_555 1_555 1_555 yes
O(2) C(8) C(7) C(6) -175.9(5) 1_555 1_555 1_555 1_555 yes
O(2) C(8) C(7) C(9) 2.6(8) 1_555 1_555 1_555 1_555 yes
O(3) C(9) C(7) C(6) -60.9(7) 1_555 1_555 1_555 1_555 yes
O(3) C(9) C(7) C(8) 120.7(6) 1_555 1_555 1_555 1_555 yes
O(3) C(10) C(11) C(12) 81.4(6) 1_555 1_555 1_555 1_555 yes
O(3) C(10) C(11) C(16) -96.2(6) 1_555 1_555 1_555 1_555 yes
O(4) C(16) C(11) C(10) -4.2(7) 1_555 1_555 1_555 1_555 yes
O(4) C(16) C(11) C(12) 178.2(4) 1_555 1_555 1_555 1_555 yes
O(4) C(16) C(15) C(1) 1.1(7) 1_555 1_555 1_555 2_666 yes
O(4) C(16) C(15) C(14) -178.1(4) 1_555 1_555 1_555 1_555 yes
O(5) C(17) C(31) C(30) 92.6(6) 1_555 1_555 2_767 2_767 yes
O(5) C(17) C(31) C(32) -85.7(6) 1_555 1_555 2_767 2_767 yes
O(5) C(18) C(19) C(20) -93.2(7) 1_555 1_555 1_555 1_555 yes
O(5) C(18) C(19) C(24) 88.7(7) 1_555 1_555 1_555 1_555 yes
O(6) C(24) C(19) C(18) -9.2(8) 1_555 1_555 1_555 1_555 yes
O(6) C(24) C(19) C(20) 172.7(5) 1_555 1_555 1_555 1_555 yes
O(6) C(24) C(23) C(22) -173.1(5) 1_555 1_555 1_555 1_555 yes
O(6) C(24) C(23) C(25) 8.3(8) 1_555 1_555 1_555 1_555 yes
O(7) C(25) C(23) C(22) 16.0(8) 1_555 1_555 1_555 1_555 yes
O(7) C(25) C(23) C(24) -165.4(5) 1_555 1_555 1_555 1_555 yes
O(7) C(26) C(27) C(28) 35.1(7) 1_555 1_555 1_555 1_555 yes
O(7) C(26) C(27) C(32) -146.0(5) 1_555 1_555 1_555 1_555 yes
O(8) C(32) C(27) C(26) -0.1(8) 1_555 1_555 1_555 1_555 yes
O(8) C(32) C(27) C(28) 178.8(4) 1_555 1_555 1_555 1_555 yes
O(8) C(32) C(31) C(17) 3.0(8) 1_555 1_555 1_555 2_767 yes
O(8) C(32) C(31) C(30) -178.7(4) 1_555 1_555 1_555 1_555 yes
C(1) O(1) C(2) C(3) -76.9(6) 1_555 1_555 1_555 1_555 yes
C(1) C(15) C(14) C(13) 178.8(5) 1_555 2_666 2_666 2_666 yes
C(1) C(15) C(16) C(11) -177.2(4) 1_555 2_666 2_666 2_666 yes
C(2) O(1) C(1) C(15) 163.0(4) 1_555 1_555 1_555 2_666 yes
C(2) C(3) C(4) C(5) 177.4(5) 1_555 1_555 1_555 1_555 yes
C(2) C(3) C(8) C(7) -178.3(5) 1_555 1_555 1_555 1_555 yes
C(3) C(4) C(5) C(6) 2.1(8) 1_555 1_555 1_555 1_555 yes
C(3) C(8) O(2) C(34) 94.7(6) 1_555 1_555 1_555 1_555 yes
C(3) C(8) C(7) C(6) -0.4(8) 1_555 1_555 1_555 1_555 yes
C(3) C(8) C(7) C(9) 178.1(5) 1_555 1_555 1_555 1_555 yes
C(4) C(3) C(8) C(7) 0.2(7) 1_555 1_555 1_555 1_555 yes
C(4) C(5) S(1) C(33) 148.9(5) 1_555 1_555 1_555 1_555 yes
C(4) C(5) C(6) C(7) -2.2(8) 1_555 1_555 1_555 1_555 yes
C(5) C(4) C(3) C(8) -1.1(8) 1_555 1_555 1_555 1_555 yes
C(5) C(6) C(7) C(8) 1.4(8) 1_555 1_555 1_555 1_555 yes
C(5) C(6) C(7) C(9) -177.1(5) 1_555 1_555 1_555 1_555 yes
C(6) C(5) S(1) C(33) -31.3(6) 1_555 1_555 1_555 1_555 yes
C(7) C(8) O(2) C(34) -89.7(7) 1_555 1_555 1_555 1_555 yes
C(7) C(9) O(3) C(10) -179.8(5) 1_555 1_555 1_555 1_555 yes
C(9) O(3) C(10) C(11) -172.8(5) 1_555 1_555 1_555 1_555 yes
C(10) C(11) C(12) C(13) -178.3(5) 1_555 1_555 1_555 1_555 yes
C(10) C(11) C(16) C(15) 179.7(5) 1_555 1_555 1_555 1_555 yes
C(11) C(12) C(13) C(14) -0.9(8) 1_555 1_555 1_555 1_555 yes
C(11) C(16) O(4) C(36) 89.7(6) 1_555 1_555 1_555 1_555 yes
C(11) C(16) C(15) C(14) -2.0(7) 1_555 1_555 1_555 1_555 yes
C(12) C(11) C(16) C(15) 2.1(7) 1_555 1_555 1_555 1_555 yes
C(12) C(13) S(2) C(35) -179.5(4) 1_555 1_555 1_555 1_555 yes
C(12) C(13) C(14) C(15) 1.0(8) 1_555 1_555 1_555 1_555 yes
C(13) C(12) C(11) C(16) -0.6(8) 1_555 1_555 1_555 1_555 yes
C(13) C(14) C(15) C(16) 0.4(7) 1_555 1_555 1_555 1_555 yes
C(14) C(13) S(2) C(35) 1.3(5) 1_555 1_555 1_555 1_555 yes
C(15) C(16) O(4) C(36) -94.1(6) 1_555 1_555 1_555 1_555 yes
C(17) O(5) C(18) C(19) -177.5(5) 1_555 1_555 1_555 1_555 yes
C(17) C(31) C(30) C(29) -178.7(5) 1_555 2_767 2_767 2_767 yes
C(17) C(31) C(32) C(27) 179.3(5) 1_555 2_767 2_767 2_767 yes
C(18) O(5) C(17) C(31) 175.5(5) 1_555 1_555 1_555 2_767 yes
C(18) C(19) C(20) C(21) -176.7(5) 1_555 1_555 1_555 1_555 yes
C(18) C(19) C(24) C(23) 174.3(5) 1_555 1_555 1_555 1_555 yes
C(19) C(20) C(21) C(22) 1.1(9) 1_555 1_555 1_555 1_555 yes
C(19) C(24) O(6) C(38) 96.7(7) 1_555 1_555 1_555 1_555 yes
C(19) C(24) C(23) C(22) 3.5(8) 1_555 1_555 1_555 1_555 yes
C(19) C(24) C(23) C(25) -175.2(5) 1_555 1_555 1_555 1_555 yes
C(20) C(19) C(24) C(23) -3.8(9) 1_555 1_555 1_555 1_555 yes
C(20) C(21) S(3) C(37) -158.3(5) 1_555 1_555 1_555 1_555 yes
C(20) C(21) C(22) C(23) -1.5(9) 1_555 1_555 1_555 1_555 yes
C(21) C(20) C(19) C(24) 1.4(9) 1_555 1_555 1_555 1_555 yes
C(21) C(22) C(23) C(24) -0.8(8) 1_555 1_555 1_555 1_555 yes
C(21) C(22) C(23) C(25) 177.9(5) 1_555 1_555 1_555 1_555 yes
C(22) C(21) S(3) C(37) 23.9(7) 1_555 1_555 1_555 1_555 yes
C(23) C(24) O(6) C(38) -86.7(7) 1_555 1_555 1_555 1_555 yes
C(23) C(25) O(7) C(26) 82.5(6) 1_555 1_555 1_555 1_555 yes
C(25) O(7) C(26) C(27) 73.0(6) 1_555 1_555 1_555 1_555 yes
C(26) C(27) C(28) C(29) 178.5(5) 1_555 1_555 1_555 1_555 yes
C(26) C(27) C(32) C(31) -177.9(5) 1_555 1_555 1_555 1_555 yes
C(27) C(28) C(29) C(30) -0.3(8) 1_555 1_555 1_555 1_555 yes
C(27) C(32) O(8) C(40) 93.9(6) 1_555 1_555 1_555 1_555 yes
C(27) C(32) C(31) C(30) -1.0(8) 1_555 1_555 1_555 1_555 yes
C(28) C(27) C(32) C(31) 1.0(8) 1_555 1_555 1_555 1_555 yes
C(28) C(29) S(4) C(39) -178.0(4) 1_555 1_555 1_555 1_555 yes
C(28) C(29) C(30) C(31) 0.3(8) 1_555 1_555 1_555 1_555 yes
C(29) C(28) C(27) C(32) -0.4(8) 1_555 1_555 1_555 1_555 yes
C(29) C(30) C(31) C(32) 0.4(8) 1_555 1_555 1_555 1_555 yes
C(30) C(29) S(4) C(39) 3.4(6) 1_555 1_555 1_555 1_555 yes
C(31) C(32) O(8) C(40) -88.4(6) 1_555 1_555 1_555 1_555 yes
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2022-05-06T21:25:00+03:00
'Updated bibliographic information.'
2 'Vaitkus, Antanas' 2022-05-07T04:05:00+03:00
;
 Replaced the '&#x00A5;' sequences with backslash symbols ('\')
 in multiple data values.
;
