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#$Date: 2025-08-22 00:26:11 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/81/7108155.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_7108155
loop_
_publ_author_name
'Xuzhou Yan'
'Xiujuan Wu'
'Peifa Wei'
'Mingming Zhang'
'Feihe Huang'
_publ_section_title
;
 A chemical-responsive bis(m-phenylene)-32-crown-10/2,7-diazapyrenium salt
 [2]pseudorotaxane
;
_journal_name_full               Chem.Commun.
_journal_page_first              8201
_journal_paper_doi               10.1039/c2cc33783e
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C50 H64 O20, C16 H14 N2, 2(F6 P), 2(C2 H3 N) '
_chemical_formula_sum            'C70 H84 F12 N4 O20 P2'
_chemical_formula_weight         1591.35
_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                110.014(6)
_cell_angle_beta                 106.655(7)
_cell_angle_gamma                94.675(6)
_cell_formula_units_Z            1
_cell_length_a                   11.1390(9)
_cell_length_b                   11.9736(7)
_cell_length_c                   15.3398(10)
_cell_measurement_reflns_used    3179
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      67.4018
_cell_measurement_theta_min      4.0066
_cell_volume                     1804.7(2)
_computing_cell_refinement       'CrysAlis PRO (Agilent Technologies, 2011)'
_computing_data_collection       'CrysAlis PRO'
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  OLEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11309
_diffrn_reflns_theta_full        65.09
_diffrn_reflns_theta_max         65.09
_diffrn_reflns_theta_min         4.01
_exptl_absorpt_coefficient_mu    1.488
_exptl_absorpt_correction_T_max  0.7967
_exptl_absorpt_correction_T_min  0.6807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis PRO (Agilent Technologies, 2011)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             830
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         6105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0504
_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)+(0.0768P)²+0.1651P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1443
_reflns_number_gt                4385
_reflns_number_total             6105
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc33783e.txt
_cod_data_source_block           111020_yxz_h7g3_copper
_cod_database_code               7108155
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
P1 P 0.62995(7) 0.76985(7) 0.29764(6) 0.0403(2) Uani 1 1 d .
F1 F 0.53872(19) 0.71332(16) 0.34129(14) 0.0534(5) Uani 1 1 d .
F2 F 0.71181(19) 0.66663(17) 0.29979(17) 0.0647(6) Uani 1 1 d .
F3 F 0.5406(2) 0.68581(18) 0.18880(14) 0.0605(5) Uani 1 1 d .
F4 F 0.7236(2) 0.82731(19) 0.25607(18) 0.0701(6) Uani 1 1 d .
F5 F 0.7212(2) 0.85419(19) 0.40806(15) 0.0690(6) Uani 1 1 d .
F6 F 0.55013(19) 0.87413(17) 0.29775(17) 0.0615(5) Uani 1 1 d .
O1 O -0.23620(19) 0.59020(18) -0.02681(15) 0.0424(5) Uani 1 1 d .
O2 O -0.0861(2) 0.57503(17) -0.13806(14) 0.0412(5) Uani 1 1 d .
O3 O 0.1679(2) 0.64558(18) -0.05798(15) 0.0420(5) Uani 1 1 d .
O4 O 0.07172(19) 0.80555(17) 0.32991(14) 0.0398(5) Uani 1 1 d .
O5 O 0.26234(18) 0.79756(16) 0.30854(13) 0.0355(4) Uani 1 1 d .
O6 O 0.2118(2) 0.9239(2) 0.86770(16) 0.0514(5) Uani 1 1 d .
O7 O 0.31254(19) 0.78453(17) 0.71013(14) 0.0372(4) Uani 1 1 d .
O8 O 0.31617(19) 0.45650(16) 0.42683(14) 0.0371(4) Uani 1 1 d .
O9 O 0.24865(19) 0.20176(16) 0.33486(15) 0.0387(5) Uani 1 1 d .
O10 O 0.0447(2) 0.02022(18) 0.18881(14) 0.0439(5) Uani 1 1 d .
N1 N 0.0059(2) 0.19537(19) 0.43038(16) 0.0327(5) Uani 1 1 d .
N2 N 0.4111(3) 0.1995(3) 0.1233(3) 0.0664(9) Uani 1 1 d .
C1 C -0.3183(3) 0.6057(3) 0.0315(2) 0.0464(7) Uani 1 1 d .
H1A H -0.4052 0.5710 -0.0108 0.070 Uiso 1 1 calc R
H1B H -0.3106 0.6906 0.0676 0.070 Uiso 1 1 calc R
H1C H -0.2940 0.5658 0.0767 0.070 Uiso 1 1 calc R
C2 C -0.1245(3) 0.6681(3) -0.1727(2) 0.0419(7) Uani 1 1 d .
H2A H -0.1652 0.6331 -0.2429 0.063 Uiso 1 1 calc R
H2B H -0.0506 0.7285 -0.1560 0.063 Uiso 1 1 calc R
H2C H -0.1833 0.7049 -0.1424 0.063 Uiso 1 1 calc R
C3 C 0.2999(3) 0.7003(3) -0.0169(3) 0.0497(8) Uani 1 1 d .
H3A H 0.3357 0.6873 -0.0687 0.075 Uiso 1 1 calc R
H3B H 0.3436 0.6648 0.0275 0.075 Uiso 1 1 calc R
H3C H 0.3098 0.7858 0.0184 0.075 Uiso 1 1 calc R
C4 C 0.1575(3) 0.7070(2) 0.1087(2) 0.0348(6) Uani 1 1 d .
H4 H 0.2459 0.7307 0.1380 0.042 Uiso 1 1 calc R
C5 C 0.1014(3) 0.6586(2) 0.0064(2) 0.0362(6) Uani 1 1 d .
C6 C -0.0305(3) 0.6219(2) -0.0365(2) 0.0356(6) Uani 1 1 d .
C7 C -0.1080(3) 0.6310(2) 0.0225(2) 0.0358(6) Uani 1 1 d .
C8 C -0.0526(3) 0.6826(2) 0.1247(2) 0.0351(6) Uani 1 1 d .
H8 H -0.1032 0.6923 0.1645 0.042 Uiso 1 1 calc R
C9 C 0.0792(3) 0.7194(2) 0.1662(2) 0.0343(6) Uani 1 1 d .
C10 C 0.1341(3) 0.7775(2) 0.2758(2) 0.0337(6) Uani 1 1 d .
C11 C 0.3239(3) 0.8559(2) 0.4139(2) 0.0354(6) Uani 1 1 d .
H11A H 0.2849 0.9240 0.4391 0.042 Uiso 1 1 calc R
H11B H 0.4134 0.8875 0.4281 0.042 Uiso 1 1 calc R
C12 C 0.3148(3) 0.7712(2) 0.4669(2) 0.0339(6) Uani 1 1 d .
C13 C 0.3119(3) 0.6488(2) 0.4220(2) 0.0330(6) Uani 1 1 d .
H13 H 0.3099 0.6161 0.3570 0.040 Uiso 1 1 calc R
C14 C 0.3120(2) 0.5746(2) 0.4758(2) 0.0317(6) Uani 1 1 d .
C15 C 0.3113(2) 0.6225(2) 0.5717(2) 0.0334(6) Uani 1 1 d .
H15 H 0.3090 0.5726 0.6064 0.040 Uiso 1 1 calc R
C16 C 0.3141(2) 0.7459(2) 0.61563(19) 0.0325(6) Uani 1 1 d .
C17 C 0.3170(3) 0.8211(2) 0.5642(2) 0.0339(6) Uani 1 1 d .
H17 H 0.3205 0.9037 0.5942 0.041 Uiso 1 1 calc R
C18 C 0.3478(3) 0.9129(3) 0.7670(2) 0.0391(6) Uani 1 1 d .
H18A H 0.2906 0.9549 0.7351 0.047 Uiso 1 1 calc R
H18B H 0.4344 0.9435 0.7731 0.047 Uiso 1 1 calc R
C19 C 0.3387(3) 0.9334(3) 0.8675(2) 0.0412(7) Uani 1 1 d .
H19A H 0.3772 0.8745 0.8906 0.049 Uiso 1 1 calc R
H19B H 0.3871 1.0135 0.9133 0.049 Uiso 1 1 calc R
C20 C 0.1769(4) 1.0453(3) 0.8935(2) 0.0522(8) Uani 1 1 d .
H20A H 0.2396 1.1021 0.9547 0.063 Uiso 1 1 calc R
H20B H 0.1750 1.0755 0.8421 0.063 Uiso 1 1 calc R
C21 C 0.3334(3) 0.3796(2) 0.4823(2) 0.0347(6) Uani 1 1 d .
H21A H 0.2576 0.3651 0.4990 0.042 Uiso 1 1 calc R
H21B H 0.4055 0.4184 0.5428 0.042 Uiso 1 1 calc R
C22 C 0.3569(3) 0.2626(3) 0.4204(2) 0.0392(6) Uani 1 1 d .
H22A H 0.4307 0.2781 0.4017 0.047 Uiso 1 1 calc R
H22B H 0.3749 0.2117 0.4582 0.047 Uiso 1 1 calc R
C23 C 0.2672(3) 0.0867(3) 0.2780(2) 0.0441(7) Uani 1 1 d .
H23A H 0.2627 0.0312 0.3110 0.053 Uiso 1 1 calc R
H23B H 0.3511 0.0952 0.2713 0.053 Uiso 1 1 calc R
C24 C 0.1666(3) 0.0373(3) 0.1788(2) 0.0453(7) Uani 1 1 d .
H24A H 0.1704 0.0933 0.1461 0.054 Uiso 1 1 calc R
H24B H 0.1812 -0.0394 0.1389 0.054 Uiso 1 1 calc R
C25 C -0.0522(3) -0.0333(3) 0.0959(2) 0.0490(8) Uani 1 1 d .
H25A H -0.0385 -0.1128 0.0604 0.059 Uiso 1 1 calc R
H25B H -0.0483 0.0163 0.0580 0.059 Uiso 1 1 calc R
C26 C 0.0072(3) 0.0644(2) 0.4008(2) 0.0391(6) Uani 1 1 d .
H26A H -0.0703 0.0226 0.4005 0.059 Uiso 1 1 calc R
H26B H 0.0793 0.0527 0.4466 0.059 Uiso 1 1 calc R
H26C H 0.0134 0.0330 0.3360 0.059 Uiso 1 1 calc R
C27 C -0.0209(2) 0.2430(2) 0.3606(2) 0.0328(6) Uani 1 1 d .
H27 H -0.0363 0.1933 0.2952 0.039 Uiso 1 1 calc R
C28 C -0.0258(2) 0.3644(2) 0.3848(2) 0.0316(6) Uani 1 1 d .
C29 C 0.0013(2) 0.4377(2) 0.4857(2) 0.0304(5) Uani 1 1 d .
C30 C 0.0285(2) 0.3854(2) 0.5577(2) 0.0315(6) Uani 1 1 d .
C31 C 0.0292(2) 0.2629(2) 0.5264(2) 0.0322(6) Uani 1 1 d .
H31 H 0.0460 0.2264 0.5720 0.039 Uiso 1 1 calc R
C32 C 0.0570(3) 0.4616(2) 0.6598(2) 0.0353(6) Uani 1 1 d .
H32 H 0.0758 0.4277 0.7072 0.042 Uiso 1 1 calc R
C33 C 0.0569(3) 0.5817(2) 0.6877(2) 0.0341(6) Uani 1 1 d .
H33 H 0.0770 0.6298 0.7540 0.041 Uiso 1 1 calc R
C34 C 0.4530(3) 0.4284(3) 0.2295(2) 0.0533(8) Uani 1 1 d .
H34A H 0.3908 0.4646 0.1966 0.080 Uiso 1 1 calc R
H34B H 0.5373 0.4671 0.2390 0.080 Uiso 1 1 calc R
H34C H 0.4451 0.4383 0.2923 0.080 Uiso 1 1 calc R
C35 C 0.4317(3) 0.3002(3) 0.1700(2) 0.0479(7) 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'
F F 0.0727 0.0534 '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'
P P 0.2955 0.4335 '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
F3 P1 F1 90.33(11) . .
F3 P1 F6 91.28(12) . .
F1 P1 F6 90.02(10) . .
F3 P1 F4 90.77(12) . .
F1 P1 F4 178.81(13) . .
F6 P1 F4 90.38(11) . .
F3 P1 F2 89.86(11) . .
F1 P1 F2 89.88(11) . .
F6 P1 F2 178.85(14) . .
F4 P1 F2 89.70(12) . .
F3 P1 F5 179.53(13) . .
F1 P1 F5 89.63(12) . .
F6 P1 F5 89.19(12) . .
F4 P1 F5 89.26(13) . .
F2 P1 F5 89.67(12) . .
C7 O1 C1 117.0(2) . .
C6 O2 C2 110.9(2) . .
C5 O3 C3 116.9(2) . .
C10 O5 C11 116.1(2) . .
C19 O6 C20 110.2(2) . .
C16 O7 C18 117.2(2) . .
C14 O8 C21 117.3(2) . .
C22 O9 C23 110.8(2) . .
C25 O10 C24 111.0(2) . .
C31 N1 C27 122.2(2) . .
C31 N1 C26 118.7(2) . .
C27 N1 C26 119.1(2) . .
O1 C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O2 C2 H2A 109.5 . .
O2 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
O2 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
O3 C3 H3A 109.5 . .
O3 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
O3 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C9 C4 C5 118.9(3) . .
C9 C4 H4 120.5 . .
C5 C4 H4 120.5 . .
O3 C5 C6 115.5(2) . .
O3 C5 C4 124.4(3) . .
C6 C5 C4 120.0(3) . .
O2 C6 C5 119.9(2) . .
O2 C6 C7 119.7(3) . .
C5 C6 C7 120.3(3) . .
O1 C7 C8 124.5(3) . .
O1 C7 C6 115.8(2) . .
C8 C7 C6 119.7(3) . .
C9 C8 C7 119.1(3) . .
C9 C8 H8 120.4 . .
C7 C8 H8 120.4 . .
C8 C9 C4 121.8(3) . .
C8 C9 C10 117.3(2) . .
C4 C9 C10 120.9(3) . .
O4 C10 O5 123.1(3) . .
O4 C10 C9 124.6(3) . .
O5 C10 C9 112.3(2) . .
O5 C11 C12 112.9(2) . .
O5 C11 H11A 109.0 . .
C12 C11 H11A 109.0 . .
O5 C11 H11B 109.0 . .
C12 C11 H11B 109.0 . .
H11A C11 H11B 107.8 . .
C13 C12 C17 120.9(2) . .
C13 C12 C11 120.7(2) . .
C17 C12 C11 118.2(2) . .
C12 C13 C14 119.1(2) . .
C12 C13 H13 120.5 . .
C14 C13 H13 120.5 . .
O8 C14 C15 124.7(2) . .
O8 C14 C13 114.7(2) . .
C15 C14 C13 120.6(2) . .
C14 C15 C16 119.5(2) . .
C14 C15 H15 120.3 . .
C16 C15 H15 120.3 . .
O7 C16 C17 124.1(2) . .
O7 C16 C15 115.2(2) . .
C17 C16 C15 120.6(2) . .
C16 C17 C12 119.3(2) . .
C16 C17 H17 120.4 . .
C12 C17 H17 120.4 . .
O7 C18 C19 107.6(2) . .
O7 C18 H18A 110.2 . .
C19 C18 H18A 110.2 . .
O7 C18 H18B 110.2 . .
C19 C18 H18B 110.2 . .
H18A C18 H18B 108.5 . .
O6 C19 C18 113.0(2) . .
O6 C19 H19A 109.0 . .
C18 C19 H19A 109.0 . .
O6 C19 H19B 109.0 . .
C18 C19 H19B 109.0 . .
H19A C19 H19B 107.8 . .
C25 C20 O6 108.2(3) 2_566 .
C25 C20 H20A 110.1 2_566 .
O6 C20 H20A 110.1 . .
C25 C20 H20B 110.1 2_566 .
O6 C20 H20B 110.1 . .
H20A C20 H20B 108.4 . .
O8 C21 C22 108.2(2) . .
O8 C21 H21A 110.0 . .
C22 C21 H21A 110.0 . .
O8 C21 H21B 110.0 . .
C22 C21 H21B 110.0 . .
H21A C21 H21B 108.4 . .
O9 C22 C21 110.3(2) . .
O9 C22 H22A 109.6 . .
C21 C22 H22A 109.6 . .
O9 C22 H22B 109.6 . .
C21 C22 H22B 109.6 . .
H22A C22 H22B 108.1 . .
O9 C23 C24 109.6(2) . .
O9 C23 H23A 109.8 . .
C24 C23 H23A 109.8 . .
O9 C23 H23B 109.8 . .
C24 C23 H23B 109.8 . .
H23A C23 H23B 108.2 . .
O10 C24 C23 109.5(2) . .
O10 C24 H24A 109.8 . .
C23 C24 H24A 109.8 . .
O10 C24 H24B 109.8 . .
C23 C24 H24B 109.8 . .
H24A C24 H24B 108.2 . .
O10 C25 C20 110.8(3) . 2_566
O10 C25 H25A 109.5 . .
C20 C25 H25A 109.5 2_566 .
O10 C25 H25B 109.5 . .
C20 C25 H25B 109.5 2_566 .
H25A C25 H25B 108.1 . .
N1 C26 H26A 109.5 . .
N1 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
N1 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N1 C27 C28 121.0(2) . .
N1 C27 H27 119.5 . .
C28 C27 H27 119.5 . .
C27 C28 C29 117.7(2) . .
C27 C28 C33 122.8(2) . 2_566
C29 C28 C33 119.5(2) . 2_566
C29 C29 C30 119.9(3) 2_566 .
C29 C29 C28 119.9(3) 2_566 .
C30 C29 C28 120.2(2) . .
C31 C30 C29 117.9(2) . .
C31 C30 C32 122.7(2) . .
C29 C30 C32 119.4(2) . .
N1 C31 C30 120.9(2) . .
N1 C31 H31 119.5 . .
C30 C31 H31 119.5 . .
C33 C32 C30 120.9(3) . .
C33 C32 H32 119.6 . .
C30 C32 H32 119.6 . .
C32 C33 C28 120.4(3) . 2_566
C32 C33 H33 119.8 . .
C28 C33 H33 119.8 2_566 .
C35 C34 H34A 109.5 . .
C35 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C35 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
N2 C35 C34 177.8(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 F3 1.589(2) .
P1 F1 1.5897(19) .
P1 F6 1.5905(19) .
P1 F4 1.592(2) .
P1 F2 1.598(2) .
P1 F5 1.612(2) .
O1 C7 1.365(4) .
O1 C1 1.432(4) .
O2 C6 1.384(3) .
O2 C2 1.435(3) .
O3 C5 1.371(3) .
O3 C3 1.421(4) .
O4 C10 1.210(3) .
O5 C10 1.341(3) .
O5 C11 1.444(3) .
O6 C19 1.409(4) .
O6 C20 1.486(4) .
O7 C16 1.368(3) .
O7 C18 1.437(3) .
O8 C14 1.367(3) .
O8 C21 1.442(3) .
O9 C22 1.415(4) .
O9 C23 1.424(3) .
O10 C25 1.409(4) .
O10 C24 1.417(4) .
N1 C31 1.350(4) .
N1 C27 1.350(4) .
N1 C26 1.478(3) .
N2 C35 1.135(4) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C4 C9 1.391(4) .
C4 C5 1.395(4) .
C4 H4 0.9300 .
C5 C6 1.389(4) .
C6 C7 1.405(4) .
C7 C8 1.392(4) .
C8 C9 1.386(4) .
C8 H8 0.9300 .
C9 C10 1.491(4) .
C11 C12 1.515(4) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.383(4) .
C12 C17 1.396(4) .
C13 C14 1.404(4) .
C13 H13 0.9300 .
C14 C15 1.388(4) .
C15 C16 1.392(4) .
C15 H15 0.9300 .
C16 C17 1.390(4) .
C17 H17 0.9300 .
C18 C19 1.510(4) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C25 1.446(5) 2_566
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.491(4) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.490(5) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C20 1.445(5) 2_566
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 C28 1.382(4) .
C27 H27 0.9300 .
C28 C29 1.421(4) .
C28 C33 1.442(4) 2_566
C29 C29 1.408(5) 2_566
C29 C30 1.420(4) .
C30 C31 1.380(4) .
C30 C32 1.440(4) .
C31 H31 0.9300 .
C32 C33 1.354(4) .
C32 H32 0.9300 .
C33 C28 1.442(4) 2_566
C33 H33 0.9300 .
C34 C35 1.449(5) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139182686
