#------------------------------------------------------------------------------
#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/25/7052526.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_7052526
loop_
_publ_author_name
'Mansikkamäki, Heidi'
'Nissinen, Maija'
'Schalley, Christoph A.'
'Rissanen, Kari'
_publ_section_title
;
 Self-assembling resorcinarene capsules: solid and gas phase studies on
 encapsulation of small alkyl ammonium cations
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              88
_journal_paper_doi               10.1039/b207875a
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C88 H124 Cl N O20'
_chemical_formula_weight         1551.33
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.6560(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.4960(4)
_cell_length_b                   13.7567(3)
_cell_length_c                   27.7823(6)
_cell_measurement_temperature    173(2)
_cell_volume                     8449.5(3)
_computing_cell_refinement       Denzo-SMN
_computing_data_collection       collect
_computing_data_reduction        Denzo-SMN
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.1082
_diffrn_reflns_av_sigmaI/netI    0.1406
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            17904
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  0.9662
_exptl_absorpt_correction_T_min  0.9607
_exptl_absorpt_correction_type   'not used'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3344
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         7253
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1696
_refine_ls_R_factor_gt           0.0729
_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)+(0.1412P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1906
_refine_ls_wR_factor_ref         0.2506
_reflns_number_gt                3703
_reflns_number_total             7253
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207875a.txt
_cod_data_source_block           4(3)2ClMeOH
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7052526
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Cl1 Cl 0.0000 0.64574(12) 0.2500 0.0224(4) Uani 1 2 d S . .
O60 O 0.13440(16) 0.5486(3) 0.19137(12) 0.0354(9) Uani 1 1 d . . .
H60 H 0.1667 0.5368 0.2111 0.053 Uiso 1 1 calc R . .
C61 C 0.1276(3) 0.6527(5) 0.1845(2) 0.0516(17) Uani 1 1 d . . .
H61A H 0.1318 0.6847 0.2164 0.077 Uiso 1 1 calc R . .
H61B H 0.0876 0.6670 0.1651 0.077 Uiso 1 1 calc R . .
H61C H 0.1589 0.6770 0.1672 0.077 Uiso 1 1 calc R . .
O11 O 0.09162(14) 0.4962(3) 0.30173(11) 0.0308(9) Uani 1 1 d . . .
H11 H 0.0665 0.5361 0.2868 0.046 Uiso 1 1 calc R . .
O18 O 0.24084(16) 0.0724(2) 0.24675(10) 0.0326(9) Uani 1 1 d . . .
H18 H 0.2428 0.0931 0.2186 0.049 Uiso 1 1 calc R . .
O13 O -0.08458(14) 0.3946(3) 0.36383(11) 0.0292(8) Uani 1 1 d . . .
H13 H -0.1005 0.4380 0.3443 0.044 Uiso 1 1 calc R . .
O20 O 0.17715(17) 0.3984(3) 0.26094(11) 0.0349(9) Uani 1 1 d . . .
H20 H 0.1537 0.4302 0.2752 0.052 Uiso 1 1 calc R . .
O6 O -0.07752(17) -0.1190(3) 0.36573(14) 0.0435(10) Uani 1 1 d . . .
H6 H -0.0479 -0.1505 0.3594 0.065 Uiso 1 1 calc R . .
O4 O -0.13246(15) 0.2094(3) 0.37155(13) 0.0351(9) Uani 1 1 d . . .
H4 H -0.1170 0.2652 0.3731 0.053 Uiso 1 1 calc R . .
C9 C 0.0733(2) 0.3231(4) 0.39654(15) 0.0223(11) Uani 1 1 d . . .
H9 H 0.0978 0.2799 0.4185 0.027 Uiso 1 1 calc R . .
C12 C 0.0029(2) 0.4477(4) 0.33252(15) 0.0251(11) Uani 1 1 d . . .
H12 H -0.0213 0.4908 0.3104 0.030 Uiso 1 1 calc R . .
O25 O 0.01657(16) -0.2115(3) 0.33614(12) 0.0390(10) Uani 1 1 d . . .
H25 H 0.0108 -0.2461 0.3108 0.058 Uiso 1 1 calc R . .
C21 C 0.2270(2) 0.0219(3) 0.34299(14) 0.0191(11) Uani 1 1 d . . .
H21 H 0.2523 -0.0116 0.3220 0.023 Uiso 1 1 calc R . .
O27 O 0.17683(17) -0.1037(3) 0.25940(11) 0.0394(10) Uani 1 1 d . . .
H27 H 0.1958 -0.0520 0.2565 0.059 Uiso 1 1 calc R . .
C1 C -0.0008(2) -0.0084(3) 0.40764(14) 0.0193(11) Uani 1 1 d . . .
C10 C 0.1014(2) 0.3790(3) 0.36520(14) 0.0184(11) Uani 1 1 d . . .
C2 C 0.0104(2) 0.0877(3) 0.42299(14) 0.0181(11) Uani 1 1 d . . .
H2 H 0.0493 0.1023 0.4413 0.022 Uiso 1 1 calc R . .
C26 C 0.0972(2) -0.1534(4) 0.29722(15) 0.0286(12) Uani 1 1 d . . .
H26 H 0.0833 -0.1933 0.2695 0.034 Uiso 1 1 calc R . .
C8 C 0.0117(2) 0.3270(3) 0.39762(14) 0.0201(11) Uani 1 1 d . . .
C16 C 0.1954(2) 0.1985(3) 0.34872(14) 0.0170(10) Uani 1 1 d . . .
H16 H 0.1902 0.1843 0.3811 0.020 Uiso 1 1 calc R . .
C5 C -0.1012(2) 0.0460(4) 0.37009(16) 0.0292(12) Uani 1 1 d . . .
H5 H -0.1403 0.0318 0.3518 0.035 Uiso 1 1 calc R . .
C13 C -0.0233(2) 0.3914(4) 0.36424(15) 0.0217(11) Uani 1 1 d . . .
C11 C 0.0644(2) 0.4408(3) 0.33325(15) 0.0200(11) Uani 1 1 d . . .
C17 C 0.21411(19) 0.1233(3) 0.32168(15) 0.0179(11) Uani 1 1 d . . .
C4 C -0.0870(2) 0.1401(4) 0.38533(15) 0.0243(12) Uani 1 1 d . . .
C19 C 0.2073(2) 0.2371(4) 0.25472(15) 0.0269(12) Uani 1 1 d . . .
H19 H 0.2110 0.2504 0.2219 0.032 Uiso 1 1 calc R . .
C23 C 0.1347(2) -0.0358(3) 0.37570(14) 0.0177(10) Uani 1 1 d . . .
H23 H 0.1471 0.0067 0.4026 0.021 Uiso 1 1 calc R . .
C22 C 0.16922(19) -0.0374(3) 0.33917(14) 0.0170(10) Uani 1 1 d . . .
C20 C 0.1885(2) 0.3097(4) 0.28304(15) 0.0224(11) Uani 1 1 d . . .
C6 C -0.0590(2) -0.0276(4) 0.38131(15) 0.0267(12) Uani 1 1 d . . .
C15 C 0.18392(19) 0.2924(3) 0.33188(14) 0.0187(11) Uani 1 1 d . . .
C24 C 0.0838(2) -0.0914(3) 0.37579(14) 0.0191(11) Uani 1 1 d . . .
C3 C -0.0310(2) 0.1636(3) 0.41359(14) 0.0188(11) Uani 1 1 d . . .
C35 C 0.2650(2) 0.0246(4) 0.39500(15) 0.0229(11) Uani 1 1 d . . .
H35A H 0.3013 0.0650 0.3946 0.027 Uiso 1 1 calc R . .
H35B H 0.2410 0.0566 0.4170 0.027 Uiso 1 1 calc R . .
C33 C 0.2743(2) 0.3769(4) 0.41808(17) 0.0344(13) Uani 1 1 d . . .
H33A H 0.2827 0.4439 0.4082 0.041 Uiso 1 1 calc R . .
H33B H 0.2861 0.3318 0.3937 0.041 Uiso 1 1 calc R . .
C28 C 0.0475(2) -0.0869(3) 0.41783(14) 0.0184(11) Uani 1 1 d . . .
H28 H 0.0258 -0.1504 0.4178 0.022 Uiso 1 1 calc R . .
C36 C 0.2850(2) -0.0744(4) 0.41592(16) 0.0255(12) Uani 1 1 d . . .
H36A H 0.3044 -0.1104 0.3921 0.031 Uiso 1 1 calc R . .
H36B H 0.2491 -0.1118 0.4210 0.031 Uiso 1 1 calc R . .
C27 C 0.1485(2) -0.0962(4) 0.29897(15) 0.0257(12) Uani 1 1 d . . .
C18 C 0.2205(2) 0.1462(3) 0.27373(14) 0.0216(11) Uani 1 1 d . . .
C38 C 0.0898(2) -0.0782(3) 0.46765(14) 0.0206(11) Uani 1 1 d . . .
H38A H 0.1144 -0.0185 0.4679 0.025 Uiso 1 1 calc R . .
H38B H 0.0651 -0.0713 0.4935 0.025 Uiso 1 1 calc R . .
C32 C 0.2077(2) 0.3667(4) 0.41689(15) 0.0254(12) Uani 1 1 d . . .
H32A H 0.1947 0.4183 0.4376 0.030 Uiso 1 1 calc R . .
H32B H 0.2000 0.3033 0.4314 0.030 Uiso 1 1 calc R . .
C7 C -0.0170(2) 0.2665(3) 0.43271(14) 0.0213(11) Uani 1 1 d . . .
H7 H -0.0567 0.2977 0.4344 0.026 Uiso 1 1 calc R . .
C14 C 0.1689(2) 0.3735(3) 0.36516(14) 0.0193(11) Uani 1 1 d . . .
H14 H 0.1801 0.4359 0.3507 0.023 Uiso 1 1 calc R . .
C30 C 0.0218(3) 0.3676(4) 0.50870(16) 0.0369(14) Uani 1 1 d . . .
H30A H 0.0444 0.4127 0.4909 0.044 Uiso 1 1 calc R . .
H30B H -0.0201 0.3922 0.5053 0.044 Uiso 1 1 calc R . .
C39 C 0.1316(2) -0.1643(4) 0.47975(16) 0.0291(12) Uani 1 1 d . . .
H39A H 0.1476 -0.1825 0.4501 0.035 Uiso 1 1 calc R . .
H39B H 0.1079 -0.2201 0.4885 0.035 Uiso 1 1 calc R . .
C25 C 0.0664(2) -0.1522(4) 0.33610(15) 0.0226(11) Uani 1 1 d . . .
C29 C 0.0205(2) 0.2677(4) 0.48530(15) 0.0253(12) Uani 1 1 d . . .
H29A H 0.0030 0.2204 0.5057 0.030 Uiso 1 1 calc R . .
H29B H 0.0624 0.2470 0.4844 0.030 Uiso 1 1 calc R . .
C40 C 0.1844(2) -0.1464(4) 0.52133(17) 0.0397(14) Uani 1 1 d . . .
H40A H 0.2111 -0.0968 0.5115 0.060 Uiso 1 1 calc R . .
H40B H 0.2071 -0.2069 0.5292 0.060 Uiso 1 1 calc R . .
H40C H 0.1693 -0.1238 0.5503 0.060 Uiso 1 1 calc R . .
C34 C 0.3131(3) 0.3562(5) 0.4675(2) 0.0531(17) Uani 1 1 d . . .
H34A H 0.3019 0.4004 0.4919 0.080 Uiso 1 1 calc R . .
H34B H 0.3558 0.3659 0.4656 0.080 Uiso 1 1 calc R . .
H34C H 0.3069 0.2888 0.4769 0.080 Uiso 1 1 calc R . .
C37 C 0.3295(2) -0.0664(4) 0.46441(17) 0.0418(15) Uani 1 1 d . . .
H37A H 0.3652 -0.0298 0.4594 0.063 Uiso 1 1 calc R . .
H37B H 0.3417 -0.1317 0.4765 0.063 Uiso 1 1 calc R . .
H37C H 0.3100 -0.0326 0.4884 0.063 Uiso 1 1 calc R . .
C31 C 0.0501(3) 0.3673(5) 0.56109(18) 0.061(2) Uani 1 1 d . . .
H31A H 0.0243 0.3314 0.5798 0.091 Uiso 1 1 calc R . .
H31B H 0.0549 0.4343 0.5731 0.091 Uiso 1 1 calc R . .
H31C H 0.0898 0.3359 0.5652 0.091 Uiso 1 1 calc R . .
O62 O 0.24875(16) 0.1289(3) 0.15588(11) 0.0381(10) Uani 1 1 d . . .
H62 H 0.2171 0.1538 0.1398 0.057 Uiso 1 1 calc R . .
C63 C 0.2993(3) 0.1652(5) 0.1385(2) 0.063(2) Uani 1 1 d . . .
H63A H 0.2945 0.2353 0.1326 0.095 Uiso 1 1 calc R . .
H63B H 0.3028 0.1324 0.1078 0.095 Uiso 1 1 calc R . .
H63C H 0.3360 0.1533 0.1629 0.095 Uiso 1 1 calc R . .
N1 N 0.0000 0.1453(5) 0.2500 0.0265(14) Uani 1 2 d S . .
C51 C 0.0488(8) 0.2050(12) 0.2396(6) 0.235(8) Uiso 1 1 d . . .
H51A H 0.0659 0.2427 0.2688 0.353 Uiso 1 1 calc R . .
H51B H 0.0333 0.2494 0.2126 0.353 Uiso 1 1 calc R . .
H51C H 0.0802 0.1634 0.2304 0.353 Uiso 1 1 calc R . .
C50 C 0.0237(9) 0.0972(14) 0.2934(6) 0.282(10) Uiso 1 1 d . . .
H50A H 0.0371 0.1450 0.3193 0.423 Uiso 1 1 calc R . .
H50B H 0.0582 0.0573 0.2886 0.423 Uiso 1 1 calc R . .
H50C H -0.0075 0.0555 0.3029 0.423 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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
C8 C9 C10 123.9(4) . . ?
C11 C12 C13 119.7(4) . . ?
C17 C21 C22 111.4(4) . . ?
C17 C21 C35 112.1(4) . . ?
C22 C21 C35 113.4(3) . . ?
C2 C1 C6 115.9(4) . . ?
C2 C1 C28 122.2(4) . . ?
C6 C1 C28 121.9(4) . . ?
C11 C10 C9 116.7(4) . . ?
C11 C10 C14 120.7(4) . . ?
C9 C10 C14 122.6(4) . . ?
C3 C2 C1 125.2(4) . . ?
C25 C26 C27 119.8(4) . . ?
C9 C8 C13 116.5(4) . . ?
C9 C8 C7 122.5(4) . . ?
C13 C8 C7 121.0(4) . . ?
C15 C16 C17 124.7(4) . . ?
C4 C5 C6 120.4(5) . . ?
O13 C13 C12 121.3(4) . . ?
O13 C13 C8 117.4(4) . . ?
C12 C13 C8 121.2(4) . . ?
C12 C11 O11 120.8(4) . . ?
C12 C11 C10 122.0(4) . . ?
O11 C11 C10 117.2(4) . . ?
C16 C17 C18 116.2(4) . . ?
C16 C17 C21 121.8(4) . . ?
C18 C17 C21 122.0(4) . . ?
C5 C4 C3 121.6(5) . . ?
C5 C4 O4 116.0(4) . . ?
C3 C4 O4 122.4(4) . . ?
C18 C19 C20 120.5(4) . . ?
C24 C23 C22 124.8(4) . . ?
C27 C22 C23 116.6(4) . . ?
C27 C22 C21 121.6(4) . . ?
C23 C22 C21 121.8(4) . . ?
O20 C20 C19 116.1(4) . . ?
O20 C20 C15 123.1(4) . . ?
C19 C20 C15 120.8(4) . . ?
O6 C6 C5 116.4(4) . . ?
O6 C6 C1 122.6(5) . . ?
C5 C6 C1 121.0(5) . . ?
C16 C15 C20 116.4(4) . . ?
C16 C15 C14 121.8(4) . . ?
C20 C15 C14 121.8(4) . . ?
C23 C24 C25 116.6(4) . . ?
C23 C24 C28 122.3(4) . . ?
C25 C24 C28 121.0(4) . . ?
C2 C3 C4 115.8(4) . . ?
C2 C3 C7 123.0(4) . . ?
C4 C3 C7 121.2(4) . . ?
C36 C35 C21 114.3(4) . . ?
C32 C33 C34 114.2(4) . . ?
C1 C28 C38 114.6(4) . . ?
C1 C28 C24 110.3(3) . . ?
C38 C28 C24 111.0(4) . . ?
C35 C36 C37 111.9(4) . . ?
O27 C27 C22 123.4(4) . . ?
O27 C27 C26 115.8(4) . . ?
C22 C27 C26 120.8(4) . . ?
C19 C18 O18 122.0(4) . . ?
C19 C18 C17 121.2(4) . . ?
O18 C18 C17 116.8(4) . . ?
C39 C38 C28 113.4(4) . . ?
C33 C32 C14 114.0(4) . . ?
C8 C7 C3 111.8(3) . . ?
C8 C7 C29 112.3(4) . . ?
C3 C7 C29 112.3(4) . . ?
C10 C14 C15 111.7(4) . . ?
C10 C14 C32 113.3(3) . . ?
C15 C14 C32 111.7(4) . . ?
C31 C30 C29 113.0(5) . . ?
C38 C39 C40 114.2(4) . . ?
C24 C25 O25 117.8(4) . . ?
C24 C25 C26 121.3(4) . . ?
O25 C25 C26 120.9(4) . . ?
C30 C29 C7 112.2(4) . . ?
C50 N1 C50 123.2(16) . 2 ?
C50 N1 C51 105.1(10) . . ?
C50 N1 C51 106.3(9) 2 . ?
C50 N1 C51 106.3(9) . 2 ?
C50 N1 C51 105.1(10) 2 2 ?
C51 N1 C51 110.6(14) . 2 ?
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
O60 C61 1.450(7) . ?
O11 C11 1.386(5) . ?
O18 C18 1.388(5) . ?
O13 C13 1.377(5) . ?
O20 C20 1.368(5) . ?
O6 C6 1.369(6) . ?
O4 C4 1.399(6) . ?
C9 C8 1.394(6) . ?
C9 C10 1.396(6) . ?
C12 C11 1.383(6) . ?
C12 C13 1.384(6) . ?
O25 C25 1.386(5) . ?
C21 C17 1.522(6) . ?
C21 C22 1.522(6) . ?
C21 C35 1.537(6) . ?
O27 C27 1.373(5) . ?
C1 C2 1.397(6) . ?
C1 C6 1.402(6) . ?
C1 C28 1.521(6) . ?
C10 C11 1.390(6) . ?
C10 C14 1.521(6) . ?
C2 C3 1.390(6) . ?
C26 C25 1.387(6) . ?
C26 C27 1.391(7) . ?
C8 C13 1.412(6) . ?
C8 C7 1.514(6) . ?
C16 C15 1.383(6) . ?
C16 C17 1.388(6) . ?
C5 C4 1.381(7) . ?
C5 C6 1.384(7) . ?
C17 C18 1.402(6) . ?
C4 C3 1.393(6) . ?
C19 C18 1.369(7) . ?
C19 C20 1.385(7) . ?
C23 C24 1.377(6) . ?
C23 C22 1.388(6) . ?
C22 C27 1.388(6) . ?
C20 C15 1.400(6) . ?
C15 C14 1.526(6) . ?
C24 C25 1.382(6) . ?
C24 C28 1.546(5) . ?
C3 C7 1.525(6) . ?
C35 C36 1.517(6) . ?
C33 C32 1.500(7) . ?
C33 C34 1.511(7) . ?
C28 C38 1.533(6) . ?
C36 C37 1.526(7) . ?
C38 C39 1.511(7) . ?
C32 C14 1.540(6) . ?
C7 C29 1.546(6) . ?
C30 C31 1.477(7) . ?
C30 C29 1.518(7) . ?
C39 C40 1.516(7) . ?
O62 C63 1.408(7) . ?
N1 C50 1.392(18) . ?
N1 C50 1.392(18) 2 ?
N1 C51 1.441(16) . ?
N1 C51 1.441(16) 2 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O60 H60 O18 0.84 2.25 3.026(5) 154.7 4
O60 H60 O20 0.84 2.34 2.871(5) 121.5 .
O11 H11 Cl1 0.84 2.23 3.074(3) 177.7 .
O18 H18 O62 0.84 1.84 2.679(4) 175.6 .
O13 H13 O60 0.84 1.90 2.732(5) 171.4 2
O20 H20 O11 0.84 1.92 2.758(5) 172.6 .
O6 H6 O25 0.84 1.89 2.724(5) 171.5 .
O4 H4 O13 0.84 1.96 2.789(5) 169.7 .
O25 H25 Cl1 0.84 2.23 3.065(3) 172.5 1_545
O27 H27 O18 0.84 2.03 2.872(5) 177.9 .
O62 H62 O4 0.84 2.02 2.813(5) 156.7 2
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
C8 C9 C10 C11 -0.6(7) . . . . ?
C8 C9 C10 C14 179.6(4) . . . . ?
C6 C1 C2 C3 -0.9(6) . . . . ?
C28 C1 C2 C3 177.9(3) . . . . ?
C10 C9 C8 C13 0.6(7) . . . . ?
C10 C9 C8 C7 -179.0(4) . . . . ?
C11 C12 C13 O13 -178.5(4) . . . . ?
C11 C12 C13 C8 0.2(7) . . . . ?
C9 C8 C13 O13 178.4(4) . . . . ?
C7 C8 C13 O13 -2.0(6) . . . . ?
C9 C8 C13 C12 -0.4(7) . . . . ?
C7 C8 C13 C12 179.2(4) . . . . ?
C13 C12 C11 O11 179.8(4) . . . . ?
C13 C12 C11 C10 -0.2(7) . . . . ?
C9 C10 C11 C12 0.4(7) . . . . ?
C14 C10 C11 C12 -179.8(4) . . . . ?
C9 C10 C11 O11 -179.6(4) . . . . ?
C14 C10 C11 O11 0.2(6) . . . . ?
C15 C16 C17 C18 -1.0(7) . . . . ?
C15 C16 C17 C21 178.9(4) . . . . ?
C22 C21 C17 C16 83.1(5) . . . . ?
C35 C21 C17 C16 -45.3(6) . . . . ?
C22 C21 C17 C18 -97.1(5) . . . . ?
C35 C21 C17 C18 134.6(4) . . . . ?
C6 C5 C4 C3 -2.1(7) . . . . ?
C6 C5 C4 O4 179.2(4) . . . . ?
C24 C23 C22 C27 3.3(7) . . . . ?
C24 C23 C22 C21 -176.5(4) . . . . ?
C17 C21 C22 C27 91.3(5) . . . . ?
C35 C21 C22 C27 -141.1(4) . . . . ?
C17 C21 C22 C23 -88.9(5) . . . . ?
C35 C21 C22 C23 38.7(6) . . . . ?
C18 C19 C20 O20 179.2(4) . . . . ?
C18 C19 C20 C15 1.4(7) . . . . ?
C4 C5 C6 O6 178.5(4) . . . . ?
C4 C5 C6 C1 -1.0(7) . . . . ?
C2 C1 C6 O6 -177.1(4) . . . . ?
C28 C1 C6 O6 4.2(6) . . . . ?
C2 C1 C6 C5 2.4(6) . . . . ?
C28 C1 C6 C5 -176.4(4) . . . . ?
C17 C16 C15 C20 3.7(7) . . . . ?
C17 C16 C15 C14 -174.5(4) . . . . ?
O20 C20 C15 C16 178.5(4) . . . . ?
C19 C20 C15 C16 -3.8(7) . . . . ?
O20 C20 C15 C14 -3.2(7) . . . . ?
C19 C20 C15 C14 174.4(4) . . . . ?
C22 C23 C24 C25 -0.4(7) . . . . ?
C22 C23 C24 C28 179.5(4) . . . . ?
C1 C2 C3 C4 -2.0(6) . . . . ?
C1 C2 C3 C7 177.9(4) . . . . ?
C5 C4 C3 C2 3.5(6) . . . . ?
O4 C4 C3 C2 -177.9(4) . . . . ?
C5 C4 C3 C7 -176.4(4) . . . . ?
O4 C4 C3 C7 2.2(6) . . . . ?
C17 C21 C35 C36 -173.6(4) . . . . ?
C22 C21 C35 C36 59.1(5) . . . . ?
C2 C1 C28 C38 36.6(5) . . . . ?
C6 C1 C28 C38 -144.7(4) . . . . ?
C2 C1 C28 C24 -89.5(5) . . . . ?
C6 C1 C28 C24 89.1(5) . . . . ?
C23 C24 C28 C1 88.9(5) . . . . ?
C25 C24 C28 C1 -91.1(5) . . . . ?
C23 C24 C28 C38 -39.2(6) . . . . ?
C25 C24 C28 C38 140.8(4) . . . . ?
C21 C35 C36 C37 172.2(4) . . . . ?
C23 C22 C27 O27 178.4(4) . . . . ?
C21 C22 C27 O27 -1.8(7) . . . . ?
C23 C22 C27 C26 -2.9(7) . . . . ?
C21 C22 C27 C26 176.9(5) . . . . ?
C25 C26 C27 O27 178.6(5) . . . . ?
C25 C26 C27 C22 -0.2(8) . . . . ?
C20 C19 C18 O18 -178.4(4) . . . . ?
C20 C19 C18 C17 1.6(7) . . . . ?
C16 C17 C18 C19 -1.8(7) . . . . ?
C21 C17 C18 C19 178.4(4) . . . . ?
C16 C17 C18 O18 178.2(4) . . . . ?
C21 C17 C18 O18 -1.7(6) . . . . ?
C1 C28 C38 C39 172.1(4) . . . . ?
C24 C28 C38 C39 -62.1(5) . . . . ?
C34 C33 C32 C14 -171.8(5) . . . . ?
C9 C8 C7 C3 -82.6(5) . . . . ?
C13 C8 C7 C3 97.8(5) . . . . ?
C9 C8 C7 C29 44.8(6) . . . . ?
C13 C8 C7 C29 -134.8(4) . . . . ?
C2 C3 C7 C8 88.6(5) . . . . ?
C4 C3 C7 C8 -91.5(5) . . . . ?
C2 C3 C7 C29 -38.7(5) . . . . ?
C4 C3 C7 C29 141.2(4) . . . . ?
C11 C10 C14 C15 -93.3(5) . . . . ?
C9 C10 C14 C15 86.5(5) . . . . ?
C11 C10 C14 C32 139.4(4) . . . . ?
C9 C10 C14 C32 -40.8(6) . . . . ?
C16 C15 C14 C10 -88.3(5) . . . . ?
C20 C15 C14 C10 93.6(5) . . . . ?
C16 C15 C14 C32 39.9(6) . . . . ?
C20 C15 C14 C32 -138.3(4) . . . . ?
C33 C32 C14 C10 -171.0(4) . . . . ?
C33 C32 C14 C15 61.7(5) . . . . ?
C28 C38 C39 C40 164.4(4) . . . . ?
C23 C24 C25 O25 177.7(4) . . . . ?
C28 C24 C25 O25 -2.3(7) . . . . ?
C23 C24 C25 C26 -2.9(7) . . . . ?
C28 C24 C25 C26 177.1(4) . . . . ?
C27 C26 C25 C24 3.3(8) . . . . ?
C27 C26 C25 O25 -177.4(5) . . . . ?
C31 C30 C29 C7 172.0(5) . . . . ?
C8 C7 C29 C30 66.4(5) . . . . ?
C3 C7 C29 C30 -166.5(4) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139175952
