#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:58:29 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178414 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/35/4023588.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_4023588
loop_
_publ_author_name
'Chunlin He'
'Zuming Shi'
'Qizhong Zhou'
'Shijun Li'
'Ning Li'
'Feihe Huang'
_publ_contact_author_address
;
 Department of Chemistry
 Zhejiang University
 Hangzhou 310027, P. R. China
;
_publ_contact_author_email       fhuang@zju.edu.cn
_publ_contact_author_fax         86-571-87953189
_publ_contact_author_name        'Feihe Huang'
_publ_contact_author_phone       86-571-87953189
_publ_section_title
;
 Syntheses of cis- and trans-Dibenzo-30-Crown-10 Derivatives
 via Regioselective Routes and Their Complexations
 with Paraquat and Diquat
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5872
_journal_page_last               5880
_journal_paper_doi               10.1021/jo800890x
_journal_volume                  73
_journal_year                    2008
_chemical_formula_sum            'C42 H58 F12 N2 O15 P2'
_chemical_formula_weight         1120.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.757(7)
_cell_length_b                   10.663(2)
_cell_length_c                   22.319(5)
_cell_measurement_temperature    100(2)
_cell_volume                     4940(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1099
_diffrn_reflns_av_sigmaI/netI    0.0817
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19011
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_correction_T_min  0.9329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.5(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         4268
_refine_ls_number_restraints     227
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.2549
_refine_ls_R_factor_gt           0.1309
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3018
_refine_ls_wR_factor_ref         0.3829
_reflns_number_gt                1689
_reflns_number_total             4268
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo800890x-File004_1.cif
_cod_data_source_block           1-4
_cod_database_code               4023588
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, 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'
'-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
O1 O 0.5000 -0.1627(16) 0.7215(8) 0.146(6) Uani 1 2 d S . .
O2 O 0.6184(5) -0.0368(12) 0.7390(6) 0.134(4) Uani 1 1 d D . .
O3 O 0.6644(5) 0.1550(12) 0.8271(5) 0.116(3) Uani 1 1 d . A .
O4 O 0.6683(4) 0.1837(10) 0.9407(4) 0.095(3) Uani 1 1 d . A .
O5 O 0.6177(5) 0.0115(12) 1.0235(5) 0.126(4) Uani 1 1 d D . .
O6 O 0.5000 -0.1021(16) 1.0516(7) 0.113(4) Uani 1 2 d S . .
O7 O 0.6172(9) 0.7160(15) 0.8865(11) 0.225(8) Uani 1 1 d . A .
H7 H 0.5805 0.6909 0.8930 0.338 Uiso 1 1 d R . .
C11 C 0.5592(11) -0.175(2) 0.6885(11) 0.163(8) Uani 1 1 d U . .
H11A H 0.5599 -0.2568 0.6698 0.196 Uiso 1 1 calc R A .
H11B H 0.5591 -0.1129 0.6566 0.196 Uiso 1 1 calc R . .
C12 C 0.6132(10) -0.1606(19) 0.7201(10) 0.141(6) Uani 1 1 d U A .
H12A H 0.6501 -0.1826 0.6956 0.169 Uiso 1 1 calc R . .
H12B H 0.6124 -0.2160 0.7546 0.169 Uiso 1 1 calc R . .
C13 C 0.6822(12) -0.003(2) 0.765(2) 0.129(10) Uani 0.50 1 d PDU A 2
H13A H 0.7168 -0.0377 0.7410 0.155 Uiso 0.50 1 calc PR A 2
H13B H 0.6860 -0.0353 0.8055 0.155 Uiso 0.50 1 calc PR A 2
C13' C 0.6856(11) 0.006(2) 0.744(2) 0.129(10) Uani 0.50 1 d PDU A 1
H13C H 0.7069 0.0004 0.7054 0.155 Uiso 0.50 1 calc PR A 1
H13D H 0.7089 -0.0458 0.7724 0.155 Uiso 0.50 1 calc PR A 1
C14 C 0.6844(8) 0.1378(16) 0.7648(9) 0.131(5) Uani 1 1 d DU . .
H14A H 0.7272 0.1731 0.7599 0.157 Uiso 1 1 calc R A 1
H14B H 0.6554 0.1850 0.7392 0.157 Uiso 1 1 calc R A 1
C15 C 0.6648(6) 0.2724(19) 0.8477(7) 0.100(4) Uani 1 1 d U . .
C16 C 0.6623(6) 0.3762(18) 0.8129(7) 0.097(4) Uani 1 1 d U A .
H16 H 0.6605 0.3620 0.7718 0.117 Uiso 1 1 calc R . .
C17 C 0.6623(8) 0.492(2) 0.8291(8) 0.115(5) Uani 1 1 d U . .
H17 H 0.6628 0.5580 0.8017 0.138 Uiso 1 1 calc R A .
C18 C 0.6614(5) 0.5123(13) 0.8924(6) 0.086(4) Uani 1 1 d DU A .
C19 C 0.6701(8) 0.4106(17) 0.9281(9) 0.137(6) Uani 1 1 d DU . .
H19 H 0.6782 0.4228 0.9687 0.164 Uiso 1 1 calc R A .
C20 C 0.6675(4) 0.2957(14) 0.9073(7) 0.079(3) Uani 1 1 d DU A .
C21 C 0.6752(7) 0.1958(15) 1.0035(8) 0.123(5) Uani 1 1 d DU . .
H21A H 0.6368 0.2297 1.0223 0.147 Uiso 1 1 calc R B 1
H21B H 0.7124 0.2460 1.0144 0.147 Uiso 1 1 calc R B 1
C22 C 0.6756(12) 0.086(2) 1.0428(11) 0.088(10) Uani 0.50 1 d PDU C 2
H22A H 0.6721 0.1105 1.0845 0.106 Uiso 0.50 1 calc PR C 2
H22B H 0.7148 0.0377 1.0375 0.106 Uiso 0.50 1 calc PR C 2
C22' C 0.6846(10) 0.060(2) 1.0173(14) 0.093(10) Uani 0.50 1 d PDU C 1
H22C H 0.7072 0.0179 0.9850 0.111 Uiso 0.50 1 calc PR C 1
H22D H 0.7087 0.0490 1.0542 0.111 Uiso 0.50 1 calc PR C 1
C23 C 0.6125(9) -0.096(2) 1.0558(9) 0.133(6) Uani 1 1 d U C .
H23A H 0.6123 -0.0769 1.0982 0.160 Uiso 1 1 calc R . .
H23B H 0.6493 -0.1498 1.0477 0.160 Uiso 1 1 calc R . .
C24 C 0.5533(11) -0.1617(18) 1.0397(9) 0.143(6) Uani 1 1 d U . .
H24A H 0.5543 -0.1796 0.9971 0.172 Uiso 1 1 calc R C .
H24B H 0.5525 -0.2415 1.0606 0.172 Uiso 1 1 calc R . .
C25 C 0.6603(9) 0.642(2) 0.9135(10) 0.138(6) Uani 1 1 d U . .
H25A H 0.6513 0.6414 0.9562 0.166 Uiso 1 1 calc R A .
H25B H 0.7028 0.6776 0.9080 0.166 Uiso 1 1 calc R . .
N1 N 0.5000 0.1643(14) 0.8054(8) 0.092(5) Uani 1 2 d S . .
N2 N 0.5000 0.1837(13) 0.9320(7) 0.094(4) Uani 1 2 d SD . .
C1 C 0.5000 0.131(3) 0.7447(11) 0.120(7) Uani 1 2 d SU . .
H1A H 0.5000 0.0485 0.7311 0.144 Uiso 1 2 calc SR . .
C2 C 0.5000 0.229(3) 0.7092(12) 0.128(7) Uani 1 2 d SU . .
H2 H 0.5000 0.2163 0.6680 0.153 Uiso 1 2 calc SR . .
C3 C 0.5000 0.351(2) 0.7302(10) 0.097(6) Uani 1 2 d SU . .
H3 H 0.5000 0.4189 0.7042 0.117 Uiso 1 2 calc SR . .
C4 C 0.5000 0.367(2) 0.7927(12) 0.117(7) Uani 1 2 d SU . .
H4 H 0.5000 0.4478 0.8081 0.141 Uiso 1 2 calc SR . .
C5 C 0.5000 0.2691(15) 0.8314(6) 0.058(4) Uani 1 2 d SDU . .
C6 C 0.5000 0.2914(15) 0.8909(7) 0.072(4) Uani 1 2 d SDU . .
C7 C 0.5000 0.394(2) 0.9189(10) 0.114(6) Uani 1 2 d SDU . .
H7A H 0.5000 0.4672 0.8965 0.137 Uiso 1 2 calc SR . .
C8 C 0.5000 0.404(2) 0.9779(10) 0.114(7) Uani 1 2 d SDU . .
H8A H 0.5000 0.4841 0.9947 0.137 Uiso 1 2 calc SR . .
C9 C 0.5000 0.304(3) 1.0150(13) 0.133(7) Uani 1 2 d SDU . .
H9 H 0.5000 0.3135 1.0564 0.159 Uiso 1 2 calc SR . .
C10 C 0.5000 0.190(2) 0.9897(10) 0.106(6) Uani 1 2 d SDU . .
H10 H 0.5000 0.1178 1.0130 0.128 Uiso 1 2 calc SR . .
C100 C 0.5000 0.057(3) 0.8515(14) 0.166(11) Uani 1 2 d SDU . .
H10A H 0.4628 0.0074 0.8404 0.199 Uiso 0.50 1 calc PR . .
H10B H 0.5372 0.0074 0.8404 0.199 Uiso 0.50 1 calc PR . .
C101 C 0.5000 0.053(2) 0.9158(15) 0.209(15) Uani 1 2 d SDU . .
H10C H 0.5381 0.0108 0.9309 0.251 Uiso 0.50 1 calc PR . .
H10D H 0.4619 0.0108 0.9309 0.251 Uiso 0.50 1 calc PR . .
P1 P 0.64841(19) 0.4833(4) 0.6270(2) 0.1044(13) Uani 1 1 d . . .
F1 F 0.6627(6) 0.4257(11) 0.5633(5) 0.174(4) Uani 1 1 d U . .
F2 F 0.6359(6) 0.5326(10) 0.6891(5) 0.171(4) Uani 1 1 d U . .
F3 F 0.6245(7) 0.3495(13) 0.6483(5) 0.182(5) Uani 1 1 d U . .
F4 F 0.7109(7) 0.4272(17) 0.6510(7) 0.239(6) Uani 1 1 d U . .
F5 F 0.6650(11) 0.6059(14) 0.6047(7) 0.243(7) Uani 1 1 d U . .
F6 F 0.5800(10) 0.487(2) 0.6040(10) 0.278(8) Uani 1 1 d U . .
O8 O 0.5000 0.681(2) 0.8313(11) 0.178(7) Uani 1 2 d S . .
H8 H 0.5358 0.6942 0.8486 0.267 Uiso 1 1 d R . .
O60 O 0.6500(18) 0.943(2) 0.9051(16) 0.343(16) 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 0.0033 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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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
C11 O1 C11 117(2) 3_655 . ?
C12 O2 C13' 113.1(15) . . ?
C12 O2 C13 114.6(15) . . ?
C13' O2 C13 19(3) . . ?
C15 O3 C14 116.4(12) . . ?
C20 O4 C21 116.7(12) . . ?
C23 O5 C22' 114.6(13) . . ?
C23 O5 C22 111.0(13) . . ?
C22' O5 C22 25.4(13) . . ?
C24 O6 C24 116(2) . 3_655 ?
C25 O7 H7 110.3 . . ?
C12 C11 O1 115.9(19) . . ?
C12 C11 H11A 108.3 . . ?
O1 C11 H11A 108.3 . . ?
C12 C11 H11B 108.3 . . ?
O1 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
C11 C12 O2 109.5(17) . . ?
C11 C12 H12A 109.8 . . ?
O2 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
O2 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
O2 C13 C14 105.4(17) . . ?
O2 C13 H13A 110.7 . . ?
C14 C13 H13A 110.7 . . ?
O2 C13 H13B 110.7 . . ?
C14 C13 H13B 110.7 . . ?
H13A C13 H13B 108.8 . . ?
O2 C13' C14 107.7(18) . . ?
O2 C13' H13C 110.2 . . ?
C14 C13' H13C 110.2 . . ?
O2 C13' H13D 110.2 . . ?
C14 C13' H13D 110.2 . . ?
H13C C13' H13D 108.5 . . ?
O3 C14 C13' 115(2) . . ?
O3 C14 C13 96(2) . . ?
C13' C14 C13 19(3) . . ?
O3 C14 H14A 108.5 . . ?
C13' C14 H14A 108.5 . . ?
C13 C14 H14A 114.6 . . ?
O3 C14 H14B 108.5 . . ?
C13' C14 H14B 108.5 . . ?
C13 C14 H14B 120.0 . . ?
H14A C14 H14B 107.5 . . ?
O3 C15 C20 120.8(16) . . ?
O3 C15 C16 124.7(15) . . ?
C20 C15 C16 114.5(16) . . ?
C17 C16 C15 128.5(17) . . ?
C17 C16 H16 115.7 . . ?
C15 C16 H16 115.7 . . ?
C16 C17 C18 115.0(16) . . ?
C16 C17 H17 122.5 . . ?
C18 C17 H17 122.5 . . ?
C19 C18 C17 117.3(15) . . ?
C19 C18 C25 124.6(15) . . ?
C17 C18 C25 117.5(15) . . ?
C20 C19 C18 122.2(17) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C19 C20 C15 121.4(16) . . ?
C19 C20 O4 127.1(15) . . ?
C15 C20 O4 111.4(14) . . ?
O4 C21 C22 121.3(17) . . ?
O4 C21 C22' 97.4(17) . . ?
C22 C21 C22' 25.7(13) . . ?
O4 C21 H21A 112.3 . . ?
C22 C21 H21A 92.5 . . ?
C22' C21 H21A 112.3 . . ?
O4 C21 H21B 112.3 . . ?
C22 C21 H21B 106.7 . . ?
C22' C21 H21B 112.3 . . ?
H21A C21 H21B 109.9 . . ?
C21 C22 O5 104.3(16) . . ?
C21 C22 H22A 110.9 . . ?
O5 C22 H22A 110.9 . . ?
C21 C22 H22B 110.9 . . ?
O5 C22 H22B 110.9 . . ?
H22A C22 H22B 108.9 . . ?
O5 C22' C21 103.5(15) . . ?
O5 C22' H22C 111.1 . . ?
C21 C22' H22C 111.1 . . ?
O5 C22' H22D 111.1 . . ?
C21 C22' H22D 111.1 . . ?
H22C C22' H22D 109.0 . . ?
O5 C23 C24 109.9(16) . . ?
O5 C23 H23A 109.7 . . ?
C24 C23 H23A 109.7 . . ?
O5 C23 H23B 109.7 . . ?
C24 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
O6 C24 C23 115.6(17) . . ?
O6 C24 H24A 108.4 . . ?
C23 C24 H24A 108.4 . . ?
O6 C24 H24B 108.4 . . ?
C23 C24 H24B 108.4 . . ?
H24A C24 H24B 107.4 . . ?
O7 C25 C18 115.1(16) . . ?
O7 C25 H25A 108.5 . . ?
C18 C25 H25A 108.5 . . ?
O7 C25 H25B 108.5 . . ?
C18 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
C5 N1 C1 132.1(19) . . ?
C5 N1 C100 111(2) . . ?
C1 N1 C100 117(2) . . ?
C10 N2 C101 108(2) . . ?
C10 N2 C6 125.7(16) . . ?
C101 N2 C6 126.8(19) . . ?
C2 C1 N1 112(2) . . ?
C2 C1 H1A 123.8 . . ?
N1 C1 H1A 123.8 . . ?
C1 C2 C3 123(3) . . ?
C1 C2 H2 118.4 . . ?
C3 C2 H2 118.4 . . ?
C2 C3 C4 117(2) . . ?
C2 C3 H3 121.6 . . ?
C4 C3 H3 121.6 . . ?
C5 C4 C3 123(2) . . ?
C5 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
N1 C5 C6 127.5(17) . . ?
N1 C5 C4 113.0(18) . . ?
C6 C5 C4 119.5(17) . . ?
C7 C6 C5 129.9(18) . . ?
C7 C6 N2 111.6(17) . . ?
C5 C6 N2 118.5(14) . . ?
C6 C7 C8 125(2) . . ?
C6 C7 H7A 117.7 . . ?
C8 C7 H7A 117.7 . . ?
C7 C8 C9 123(2) . . ?
C7 C8 H8A 118.6 . . ?
C9 C8 H8A 118.6 . . ?
C10 C9 C8 117(3) . . ?
C10 C9 H9 121.3 . . ?
C8 C9 H9 121.3 . . ?
N2 C10 C9 118(2) . . ?
N2 C10 H10 121.0 . . ?
C9 C10 H10 121.0 . . ?
C101 C100 N1 134(3) . . ?
C101 C100 H10A 103.7 . . ?
N1 C100 H10A 103.7 . . ?
C101 C100 H10B 103.7 . . ?
N1 C100 H10B 103.7 . . ?
H10A C100 H10B 105.4 . . ?
C100 C101 N2 103(3) . . ?
C100 C101 H10C 111.2 . . ?
N2 C101 H10C 111.2 . . ?
C100 C101 H10D 111.2 . . ?
N2 C101 H10D 111.2 . . ?
H10C C101 H10D 109.1 . . ?
F5 P1 F2 92.5(8) . . ?
F5 P1 F6 94.7(13) . . ?
F2 P1 F6 98.2(10) . . ?
F5 P1 F4 105.9(12) . . ?
F2 P1 F4 87.7(8) . . ?
F6 P1 F4 158.3(12) . . ?
F5 P1 F1 89.8(9) . . ?
F2 P1 F1 177.3(7) . . ?
F6 P1 F1 83.1(9) . . ?
F4 P1 F1 90.2(8) . . ?
F5 P1 F3 174.9(10) . . ?
F2 P1 F3 89.1(6) . . ?
F6 P1 F3 80.3(11) . . ?
F4 P1 F3 78.9(9) . . ?
F1 P1 F3 88.8(7) . . ?
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
O1 C11 1.44(2) 3_655 ?
O1 C11 1.44(2) . ?
O2 C12 1.39(2) . ?
O2 C13' 1.471(19) . ?
O2 C13 1.488(19) . ?
O3 C15 1.333(19) . ?
O3 C14 1.46(2) . ?
O4 C20 1.409(15) . ?
O4 C21 1.415(18) . ?
O5 C23 1.36(2) . ?
O5 C22' 1.489(18) . ?
O5 C22 1.503(18) . ?
O6 C24 1.30(2) . ?
O6 C24 1.30(2) 3_655 ?
O7 C25 1.339(19) . ?
O7 H7 0.8199 . ?
C11 C12 1.33(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.51(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13' C14 1.48(2) . ?
C13' H13C 0.9700 . ?
C13' H13D 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C20 1.354(17) . ?
C15 C16 1.35(2) . ?
C16 C17 1.29(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.43(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.359(15) . ?
C18 C25 1.46(2) . ?
C19 C20 1.311(15) . ?
C19 H19 0.9300 . ?
C21 C22 1.463(19) . ?
C21 C22' 1.493(18) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22' H22C 0.9700 . ?
C22' H22D 0.9700 . ?
C23 C24 1.46(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
N1 C5 1.258(19) . ?
N1 C1 1.40(3) . ?
N1 C100 1.54(3) . ?
N2 C10 1.29(2) . ?
N2 C101 1.440(19) . ?
N2 C6 1.47(2) . ?
C1 C2 1.31(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.38(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.41(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.35(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.350(15) . ?
C6 C7 1.258(16) . ?
C7 C8 1.323(17) . ?
C7 H7A 0.9300 . ?
C8 C9 1.35(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.338(18) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C100 C101 1.435(19) . ?
C100 H10A 0.9700 . ?
C100 H10B 0.9700 . ?
C101 H10C 0.9700 . ?
C101 H10D 0.9700 . ?
P1 F5 1.441(14) . ?
P1 F2 1.504(11) . ?
P1 F6 1.512(19) . ?
P1 F4 1.525(15) . ?
P1 F1 1.579(11) . ?
P1 F3 1.584(14) . ?
O8 H8 0.8500 . ?
