#------------------------------------------------------------------------------
#$Date: 2025-08-19 22:06:29 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301812 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/13/4021389.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_4021389
loop_
_publ_author_name
'Bernardo Masci'
'Stefano Levi Mortera'
'Daniela Persiani'
'Pierre Thuéry'
_publ_contact_author             'P. Thuéry'
_publ_contact_author_address
;
      CEA/Saclay, SCM (CNRS URA 331)
      Bât. 125
      91191 Gif-sur-Yvette
      France
;
_publ_contact_author_email       thuery@drecam.cea.fr
_publ_contact_author_fax         '33 1 69 08 66 40'
_publ_contact_author_phone       '33 01 69 08 63 29'
_publ_section_title
;
 Methyl Ether Derivatives of p-tert-Butyl[3.1.3.1]homooxacalixarene.
 Formation, Structure, and Complexes with
 Quaternary Ammonium Ions
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              504
_journal_page_last               511
_journal_paper_doi               10.1021/jo051922t
_journal_volume                  71
_journal_year                    2006
_chemical_formula_sum            'C50 H68 O6'
_chemical_formula_weight         765.04
_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                 117.988(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.6685(18)
_cell_length_b                   14.3273(5)
_cell_length_c                   23.3049(13)
_cell_measurement_reflns_used    97090
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      3.00
_cell_volume                     9042.5(8)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD software (Nonius B.V., 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material
'SHELXTL (Sheldrick, 1999); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method       'two φ and one ω scans with 2° steps'
_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  0.1084
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            97090
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3328
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         8586
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0543
_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)+(0.1114P)²+0.8966P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1557
_refine_ls_wR_factor_ref         0.1735
_reflns_number_gt                6146
_reflns_number_total             8586
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo051922tsi20050914_124826.cif
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4021389
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
O1A O 0.21356(5) 0.31386(10) 0.94772(7) 0.0347(4) Uani 1 1 d .
O2A O 0.17439(5) 0.41565(9) 1.05749(7) 0.0294(3) Uani 1 1 d .
O3A O 0.23294(5) 0.22096(9) 1.16427(7) 0.0304(3) Uani 1 1 d .
O1B O 0.20287(5) 0.30981(11) 0.47362(7) 0.0371(4) Uani 1 1 d .
O2B O 0.23310(5) 0.41024(9) 0.35411(7) 0.0335(4) Uani 1 1 d .
O3B O 0.31801(5) 0.21809(10) 0.38430(7) 0.0326(3) Uani 1 1 d .
C1A C 0.18876(8) 0.27411(14) 0.83543(10) 0.0306(5) Uani 1 1 d .
C1B C 0.13668(8) 0.27267(14) 0.49926(10) 0.0314(5) Uani 1 1 d .
C2A C 0.17939(8) 0.31693(14) 0.88257(10) 0.0299(5) Uani 1 1 d .
C2B C 0.15352(8) 0.31255(14) 0.45846(10) 0.0313(5) Uani 1 1 d .
C3A C 0.13375(8) 0.35826(13) 0.86573(10) 0.0285(4) Uani 1 1 d .
C3B C 0.12038(8) 0.35158(13) 0.39878(10) 0.0302(5) Uani 1 1 d .
C4A C 0.09828(7) 0.36002(13) 0.80068(10) 0.0283(4) Uani 1 1 d .
H4A H 0.0680 0.3884 0.7893 0.034 Uiso 1 1 calc R
C4B C 0.07027(8) 0.35156(13) 0.38119(10) 0.0305(5) Uani 1 1 d .
H4B H 0.0482 0.3772 0.3414 0.037 Uiso 1 1 calc R
C5A C 0.10663(8) 0.32030(13) 0.75153(10) 0.0285(4) Uani 1 1 d .
C5B C 0.05196(8) 0.31459(14) 0.42103(10) 0.0301(5) Uani 1 1 d .
C6A C 0.15210(8) 0.27703(13) 0.77127(10) 0.0296(4) Uani 1 1 d .
H6A H 0.1582 0.2487 0.7398 0.036 Uiso 1 1 calc R
C6B C 0.08627(8) 0.27557(14) 0.47974(10) 0.0316(5) Uani 1 1 d .
H6B H 0.0750 0.2503 0.5071 0.038 Uiso 1 1 calc R
C7A C 0.06945(8) 0.32762(14) 0.67912(10) 0.0316(5) Uani 1 1 d .
C7B C -0.00314(8) 0.31661(15) 0.40252(11) 0.0345(5) Uani 1 1 d .
C8A C 0.06464(9) 0.23321(15) 0.64489(11) 0.0403(5) Uani 1 1 d .
H8A1 H 0.0567 0.1853 0.6672 0.060 Uiso 1 1 calc R
H8A2 H 0.0953 0.2184 0.6453 0.060 Uiso 1 1 calc R
H8A3 H 0.0389 0.2372 0.6008 0.060 Uiso 1 1 calc R
C8B C -0.01975(9) 0.21931(18) 0.41227(14) 0.0509(7) Uani 1 1 d .
H8B1 H -0.0139 0.1748 0.3859 0.076 Uiso 1 1 calc R
H8B2 H -0.0543 0.2207 0.3999 0.076 Uiso 1 1 calc R
H8B3 H -0.0014 0.2017 0.4571 0.076 Uiso 1 1 calc R
C9A C 0.01810(8) 0.35700(16) 0.66793(11) 0.0386(5) Uani 1 1 d .
H9A1 H 0.0062 0.3127 0.6882 0.058 Uiso 1 1 calc R
H9A2 H -0.0041 0.3591 0.6221 0.058 Uiso 1 1 calc R
H9A3 H 0.0200 0.4176 0.6865 0.058 Uiso 1 1 calc R
C9B C -0.01076(9) 0.3867(2) 0.44699(13) 0.0516(7) Uani 1 1 d .
H9B1 H 0.0087 0.3682 0.4915 0.077 Uiso 1 1 calc R
H9B2 H -0.0450 0.3881 0.4364 0.077 Uiso 1 1 calc R
H9B3 H -0.0007 0.4478 0.4409 0.077 Uiso 1 1 calc R
C10A C 0.08928(8) 0.40066(15) 0.64884(11) 0.0348(5) Uani 1 1 d .
H10A H 0.0658 0.4093 0.6039 0.052 Uiso 1 1 calc R
H10B H 0.1201 0.3794 0.6521 0.052 Uiso 1 1 calc R
H10C H 0.0943 0.4588 0.6716 0.052 Uiso 1 1 calc R
C10B C -0.03560(8) 0.34573(17) 0.33184(11) 0.0407(5) Uani 1 1 d .
H10D H -0.0286 0.4093 0.3261 0.061 Uiso 1 1 calc R
H10E H -0.0697 0.3401 0.3213 0.061 Uiso 1 1 calc R
H10F H -0.0289 0.3060 0.3037 0.061 Uiso 1 1 calc R
C11A C 0.12342(8) 0.39673(14) 0.91876(10) 0.0307(5) Uani 1 1 d .
H11A H 0.0915 0.4273 0.8991 0.037 Uiso 1 1 calc R
H11B H 0.1482 0.4431 0.9436 0.037 Uiso 1 1 calc R
C11B C 0.13949(8) 0.38937(14) 0.35388(11) 0.0329(5) Uani 1 1 d .
H11C H 0.1642 0.4368 0.3767 0.039 Uiso 1 1 calc R
H11D H 0.1125 0.4186 0.3166 0.039 Uiso 1 1 calc R
C12A C 0.12373(7) 0.32036(13) 0.96439(10) 0.0267(4) Uani 1 1 d .
C12B C 0.16201(8) 0.31356(13) 0.33047(10) 0.0286(4) Uani 1 1 d .
C13A C 0.14930(7) 0.33229(13) 1.03137(10) 0.0260(4) Uani 1 1 d .
C13B C 0.20793(8) 0.32591(13) 0.33254(10) 0.0283(4) Uani 1 1 d .
C14A C 0.15325(7) 0.25964(14) 1.07350(10) 0.0269(4) Uani 1 1 d .
C14B C 0.23053(8) 0.25279(14) 0.31712(9) 0.0295(4) Uani 1 1 d .
C15B C 0.20530(8) 0.16854(14) 0.29657(10) 0.0310(5) Uani 1 1 d .
H15B H 0.2202 0.1199 0.2857 0.037 Uiso 1 1 calc R
C15A C 0.12987(8) 0.17510(14) 1.04705(10) 0.0300(5) Uani 1 1 d .
H15A H 0.1321 0.1267 1.0749 0.036 Uiso 1 1 calc R
C16A C 0.10319(8) 0.16099(14) 0.97991(10) 0.0299(4) Uani 1 1 d .
C16B C 0.15873(8) 0.15384(14) 0.29152(10) 0.0313(5) Uani 1 1 d .
C17B C 0.13830(8) 0.22797(14) 0.30985(10) 0.0305(5) Uani 1 1 d .
H17B H 0.1076 0.2197 0.3082 0.037 Uiso 1 1 calc R
C17A C 0.10107(7) 0.23473(14) 0.94005(10) 0.0292(4) Uani 1 1 d .
H17A H 0.0838 0.2266 0.8952 0.035 Uiso 1 1 calc R
C18A C 0.08099(9) 0.06455(14) 0.95382(11) 0.0367(5) Uani 1 1 d .
C18B C 0.13381(9) 0.05856(15) 0.27077(12) 0.0402(5) Uani 1 1 d .
C19A C 0.04658(14) 0.0360(2) 0.98139(17) 0.0728(10) Uani 1 1 d .
H19A H 0.0652 0.0302 1.0278 0.109 Uiso 1 1 calc R
H19B H 0.0314 -0.0228 0.9630 0.109 Uiso 1 1 calc R
H19C H 0.0215 0.0826 0.9707 0.109 Uiso 1 1 calc R
C19B C 0.13252(14) 0.0275(2) 0.20650(17) 0.0752(10) Uani 1 1 d .
H19D H 0.1163 0.0744 0.1739 0.113 Uiso 1 1 calc R
H19E H 0.1148 -0.0304 0.1924 0.113 Uiso 1 1 calc R
H19F H 0.1657 0.0191 0.2133 0.113 Uiso 1 1 calc R
C20A C 0.12320(11) -0.00468(16) 0.97200(14) 0.0573(7) Uani 1 1 d .
H20A H 0.1442 0.0160 0.9543 0.086 Uiso 1 1 calc R
H20B H 0.1100 -0.0650 0.9547 0.086 Uiso 1 1 calc R
H20C H 0.1420 -0.0086 1.0185 0.086 Uiso 1 1 calc R
C20B C 0.16313(11) -0.01059(17) 0.32589(17) 0.0637(8) Uani 1 1 d .
H20D H 0.1968 -0.0122 0.3340 0.096 Uiso 1 1 calc R
H20E H 0.1489 -0.0717 0.3136 0.096 Uiso 1 1 calc R
H20F H 0.1620 0.0089 0.3646 0.096 Uiso 1 1 calc R
C21B C 0.08046(9) 0.06006(17) 0.25917(13) 0.0459(6) Uani 1 1 d .
H21A H 0.0799 0.0775 0.2986 0.069 Uiso 1 1 calc R
H21B H 0.0662 -0.0008 0.2459 0.069 Uiso 1 1 calc R
H21C H 0.0618 0.1045 0.2257 0.069 Uiso 1 1 calc R
C21A C 0.05022(9) 0.06441(16) 0.87934(12) 0.0440(6) Uani 1 1 d .
H21D H 0.0241 0.1095 0.8664 0.066 Uiso 1 1 calc R
H21E H 0.0363 0.0035 0.8649 0.066 Uiso 1 1 calc R
H21F H 0.0710 0.0801 0.8603 0.066 Uiso 1 1 calc R
C22A C 0.18618(7) 0.26552(15) 1.14586(10) 0.0301(4) Uani 1 1 d .
H22A H 0.1916 0.3305 1.1590 0.036 Uiso 1 1 calc R
H22B H 0.1700 0.2356 1.1682 0.036 Uiso 1 1 calc R
C22B C 0.28196(8) 0.25915(15) 0.32466(10) 0.0326(5) Uani 1 1 d .
H22C H 0.2829 0.2277 0.2884 0.039 Uiso 1 1 calc R
H22D H 0.2902 0.3242 0.3235 0.039 Uiso 1 1 calc R
C23A C 0.26388(8) 0.27703(15) 1.14701(11) 0.0330(5) Uani 1 1 d .
H23A H 0.2709 0.3361 1.1700 0.040 Uiso 1 1 calc R
H23B H 0.2470 0.2898 1.1007 0.040 Uiso 1 1 calc R
C23B C 0.32885(8) 0.27673(15) 0.43934(10) 0.0350(5) Uani 1 1 d .
H23C H 0.2985 0.2922 0.4405 0.042 Uiso 1 1 calc R
H23D H 0.3439 0.3344 0.4355 0.042 Uiso 1 1 calc R
C24A C 0.25474(8) 0.37608(16) 0.96616(11) 0.0388(5) Uani 1 1 d .
H24A H 0.2738 0.3574 0.9451 0.058 Uiso 1 1 calc R
H24B H 0.2751 0.3739 1.0124 0.058 Uiso 1 1 calc R
H24C H 0.2429 0.4386 0.9533 0.058 Uiso 1 1 calc R
C24B C 0.23387(8) 0.37510(15) 0.52303(11) 0.0386(5) Uani 1 1 d .
H24D H 0.2213 0.4372 0.5101 0.058 Uiso 1 1 calc R
H24E H 0.2669 0.3717 0.5286 0.058 Uiso 1 1 calc R
H24F H 0.2341 0.3599 0.5633 0.058 Uiso 1 1 calc R
C25B C 0.21768(9) 0.47970(15) 0.30415(11) 0.0402(5) Uani 1 1 d .
H25A H 0.2219 0.4563 0.2685 0.060 Uiso 1 1 calc R
H25B H 0.2373 0.5350 0.3212 0.060 Uiso 1 1 calc R
H25C H 0.1835 0.4944 0.2893 0.060 Uiso 1 1 calc R
C25A C 0.14395(9) 0.48550(14) 1.06476(12) 0.0380(5) Uani 1 1 d .
H25D H 0.1169 0.5000 1.0230 0.057 Uiso 1 1 calc R
H25E H 0.1631 0.5408 1.0833 0.057 Uiso 1 1 calc R
H25F H 0.1314 0.4625 1.0929 0.057 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'
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_3
C2A O1A C24A 114.55(16) .
C13A O2A C25A 113.13(15) .
C23A O3A C22A 111.42(15) .
C2B O1B C24B 114.70(16) .
C13B O2B C25B 113.15(16) .
C22B O3B C23B 112.06(15) .
C6A C1A C2A 118.13(19) .
C6A C1A C23A 119.96(19) 7_557
C2A C1A C23A 121.87(19) 7_557
C6B C1B C2B 118.24(19) .
C6B C1B C23B 120.2(2) 7_556
C2B C1B C23B 121.5(2) 7_556
O1A C2A C3A 117.75(19) .
O1A C2A C1A 121.24(18) .
C3A C2A C1A 120.85(19) .
O1B C2B C3B 117.57(19) .
O1B C2B C1B 121.54(19) .
C3B C2B C1B 120.8(2) .
C4A C3A C2A 118.85(19) .
C4A C3A C11A 121.74(18) .
C2A C3A C11A 119.37(18) .
C4B C3B C2B 118.7(2) .
C4B C3B C11B 121.78(19) .
C2B C3B C11B 119.52(19) .
C3A C4A C5A 122.15(19) .
C3B C4B C5B 122.51(19) .
C6A C5A C4A 116.63(19) .
C6A C5A C7A 120.40(19) .
C4A C5A C7A 122.89(18) .
C6B C5B C4B 116.84(19) .
C6B C5B C7B 120.51(19) .
C4B C5B C7B 122.65(19) .
C1A C6A C5A 123.3(2) .
C1B C6B C5B 122.9(2) .
C9A C7A C5A 112.37(18) .
C9A C7A C10A 109.37(18) .
C5A C7A C10A 107.55(17) .
C9A C7A C8A 108.20(18) .
C5A C7A C8A 110.52(17) .
C10A C7A C8A 108.78(18) .
C10B C7B C5B 112.45(18) .
C10B C7B C8B 108.25(19) .
C5B C7B C8B 109.79(18) .
C10B C7B C9B 108.64(19) .
C5B C7B C9B 108.55(18) .
C8B C7B C9B 109.1(2) .
C3A C11A C12A 111.89(16) .
C3B C11B C12B 112.33(17) .
C13A C12A C17A 118.45(18) .
C13A C12A C11A 120.75(18) .
C17A C12A C11A 120.68(18) .
C17B C12B C13B 118.59(18) .
C17B C12B C11B 120.14(19) .
C13B C12B C11B 121.18(18) .
C12A C13A O2A 119.99(17) .
C12A C13A C14A 121.00(18) .
O2A C13A C14A 118.86(18) .
C14B C13B O2B 119.10(18) .
C14B C13B C12B 120.74(18) .
O2B C13B C12B 120.03(18) .
C15A C14A C13A 118.64(19) .
C15A C14A C22A 118.58(18) .
C13A C14A C22A 122.44(18) .
C15B C14B C13B 118.50(19) .
C15B C14B C22B 118.40(19) .
C13B C14B C22B 123.04(19) .
C14B C15B C16B 122.87(19) .
C14A C15A C16A 121.95(19) .
C17A C16A C15A 117.23(19) .
C17A C16A C18A 123.20(19) .
C15A C16A C18A 119.42(18) .
C15B C16B C17B 116.63(19) .
C15B C16B C18B 120.17(19) .
C17B C16B C18B 123.1(2) .
C12B C17B C16B 122.6(2) .
C16A C17A C12A 122.7(2) .
C20A C18A C19A 111.9(2) .
C20A C18A C16A 108.35(19) .
C19A C18A C16A 109.92(19) .
C20A C18A C21A 107.70(19) .
C19A C18A C21A 107.2(2) .
C16A C18A C21A 111.81(18) .
C21B C18B C16B 112.23(19) .
C21B C18B C20B 108.4(2) .
C16B C18B C20B 107.6(2) .
C21B C18B C19B 107.1(2) .
C16B C18B C19B 110.22(19) .
C20B C18B C19B 111.3(2) .
O3A C22A C14A 111.06(16) .
O3B C22B C14B 112.17(16) .
O3A C23A C1A 109.40(16) 7_557
O3B C23B C1B 109.91(16) 7_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1A C2A 1.383(3) .
O1A C24A 1.437(3) .
O2A C13A 1.396(2) .
O2A C25A 1.432(2) .
O3A C23A 1.437(2) .
O3A C22A 1.439(2) .
O1B C2B 1.384(3) .
O1B C24B 1.441(3) .
O2B C13B 1.394(2) .
O2B C25B 1.433(2) .
O3B C22B 1.434(2) .
O3B C23B 1.436(2) .
C1A C6A 1.387(3) .
C1A C2A 1.401(3) .
C1A C23A 1.502(3) 7_557
C1B C6B 1.393(3) .
C1B C2B 1.399(3) .
C1B C23B 1.499(3) 7_556
C2A C3A 1.396(3) .
C2B C3B 1.398(3) .
C3A C4A 1.391(3) .
C3A C11A 1.516(3) .
C3B C4B 1.392(3) .
C3B C11B 1.519(3) .
C4A C5A 1.406(3) .
C4B C5B 1.395(3) .
C5A C6A 1.392(3) .
C5A C7A 1.534(3) .
C5B C6B 1.393(3) .
C5B C7B 1.536(3) .
C7A C9A 1.530(3) .
C7A C10A 1.538(3) .
C7A C8A 1.542(3) .
C7B C10B 1.529(3) .
C7B C8B 1.537(3) .
C7B C9B 1.538(3) .
C11A C12A 1.523(3) .
C11B C12B 1.519(3) .
C12A C13A 1.390(3) .
C12A C17A 1.393(3) .
C12B C17B 1.391(3) .
C12B C13B 1.398(3) .
C13A C14A 1.397(3) .
C13B C14B 1.393(3) .
C14A C15A 1.395(3) .
C14A C22A 1.507(3) .
C14B C15B 1.392(3) .
C14B C22B 1.505(3) .
C15B C16B 1.393(3) .
C15A C16A 1.399(3) .
C16A C17A 1.388(3) .
C16A C18A 1.534(3) .
C16B C17B 1.398(3) .
C16B C18B 1.528(3) .
C18A C20A 1.525(3) .
C18A C19A 1.526(3) .
C18A C21A 1.538(3) .
C18B C21B 1.528(3) .
C18B C20B 1.535(4) .
C18B C19B 1.545(4) .
C23A C1A 1.502(3) 7_557
C23B C1B 1.499(3) 7_556
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139089812
