#------------------------------------------------------------------------------
#$Date: 2025-08-22 12:33:34 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301861 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/16/7151668.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_7151668
loop_
_publ_author_name
'Xu, Zhikai'
'Jiang, Lasheng'
'Feng, Yahui'
'Zhang, Suhui'
'Liang, Jidong'
'Pan, Shaowu'
'Yang, Yu'
'Yang, Dengke'
'Cai, Yuepeng'
_publ_section_title
;
 One-pot synthesis of donor-acceptor [2]rotaxanes based on
 cryptand-paraquat recognition motif.
;
_journal_issue                   4
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              1237
_journal_page_last               1243
_journal_paper_doi               10.1039/C0OB00629G
_journal_volume                  9
_journal_year                    2011
_chemical_formula_sum            'C56 H60 F12 N2 O10 P2'
_chemical_formula_weight         1211.00
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 127.862(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.789(3)
_cell_length_b                   26.622(6)
_cell_length_c                   20.717(4)
_cell_measurement_temperature    293(2)
_cell_volume                     5569(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0878
_diffrn_reflns_av_sigmaI/netI    0.1368
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            34002
_diffrn_reflns_theta_full        27.78
_diffrn_reflns_theta_max         27.78
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         13155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.2569
_refine_ls_R_factor_gt           0.0996
_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)+(0.1812P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2747
_refine_ls_wR_factor_ref         0.3605
_reflns_number_gt                4146
_reflns_number_total             13155
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0OB00629G.TXT
_cod_data_source_block           c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7151668
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C42 C 0.5864(5) 0.76947(19) 0.4209(3) 0.0473(13) Uani 1 1 d . . .
C51 C 0.5093(6) 0.55079(19) 0.2875(4) 0.0567(15) Uani 1 1 d . . .
C45 C 0.5606(5) 0.71443(19) 0.4060(3) 0.0468(13) Uani 1 1 d . . .
C6 C 0.6373(6) 0.6993(2) 0.2812(4) 0.0583(15) Uani 1 1 d . . .
H6 H 0.5785 0.6724 0.2583 0.070 Uiso 1 1 calc R . .
C3 C 0.8147(6) 0.7783(2) 0.3451(4) 0.0607(15) Uani 1 1 d . . .
C17 C 0.6878(6) 0.7301(2) 0.6236(4) 0.0580(15) Uani 1 1 d . . .
C15 C 0.6886(6) 0.8195(2) 0.6335(4) 0.0627(16) Uani 1 1 d . . .
C1 C 0.5926(6) 0.7469(2) 0.2577(4) 0.0569(15) Uani 1 1 d . . .
C18 C 0.5509(5) 0.7293(2) 0.5651(3) 0.0592(15) Uani 1 1 d . . .
H18 H 0.5045 0.6993 0.5435 0.071 Uiso 1 1 calc R . .
C4 C 0.8602(6) 0.7302(2) 0.3705(4) 0.0623(16) Uani 1 1 d . . .
H4 H 0.9505 0.7240 0.4084 0.075 Uiso 1 1 calc R . .
C14 C 0.5521(6) 0.8194(2) 0.5742(4) 0.0678(17) Uani 1 1 d . . .
H14 H 0.5052 0.8494 0.5576 0.081 Uiso 1 1 calc R . .
C5 C 0.7710(6) 0.6912(2) 0.3394(4) 0.0555(14) Uani 1 1 d . . .
C50 C 0.4873(6) 0.56069(19) 0.3491(4) 0.0664(17) Uani 1 1 d . . .
H50A H 0.3972 0.5518 0.3266 0.080 Uiso 1 1 calc R . .
H50B H 0.5471 0.5402 0.3973 0.080 Uiso 1 1 calc R . .
C16 C 0.7559(6) 0.7755(2) 0.6573(4) 0.0601(15) Uani 1 1 d . . .
H16 H 0.8476 0.7755 0.6961 0.072 Uiso 1 1 calc R . .
C48 C 0.4118(6) 0.6468(2) 0.3325(4) 0.0614(16) Uani 1 1 d . . .
H48 H 0.3257 0.6354 0.2936 0.074 Uiso 1 1 calc R . .
C13 C 0.4868(6) 0.7751(2) 0.5404(4) 0.0617(16) Uani 1 1 d . . .
C47 C 0.6317(6) 0.6298(2) 0.4285(4) 0.0611(16) Uani 1 1 d . . .
H47 H 0.7001 0.6065 0.4564 0.073 Uiso 1 1 calc R . .
C49 C 0.4354(5) 0.6972(2) 0.3481(4) 0.0572(15) Uani 1 1 d . . .
H49 H 0.3654 0.7198 0.3190 0.069 Uiso 1 1 calc R . .
C46 C 0.6596(6) 0.6798(2) 0.4472(4) 0.0588(15) Uani 1 1 d . . .
H46 H 0.7461 0.6900 0.4880 0.071 Uiso 1 1 calc R . .
C20 C 0.8103(6) 0.6014(2) 0.6533(4) 0.0743(18) Uani 1 1 d . . .
H20A H 0.8828 0.6057 0.7110 0.089 Uiso 1 1 calc R . .
H20B H 0.7735 0.5681 0.6454 0.089 Uiso 1 1 calc R . .
C2 C 0.6791(7) 0.7871(2) 0.2874(4) 0.0661(17) Uani 1 1 d . . .
H2 H 0.6474 0.8195 0.2691 0.079 Uiso 1 1 calc R . .
C10 C 0.0982(6) 0.7904(3) 0.2329(5) 0.084(2) Uani 1 1 d . . .
H10A H 0.1184 0.8254 0.2491 0.101 Uiso 1 1 calc R . .
H10B H 0.0079 0.7843 0.2125 0.101 Uiso 1 1 calc R . .
C37 C 0.6252(7) 0.9329(2) 0.3116(5) 0.0722(18) Uani 1 1 d . . .
H37 H 0.5388 0.9214 0.2839 0.087 Uiso 1 1 calc R . .
C19 C 0.7056(6) 0.6403(2) 0.6265(4) 0.0683(17) Uani 1 1 d . . .
H19A H 0.6389 0.6393 0.5676 0.082 Uiso 1 1 calc R . .
H19B H 0.6627 0.6335 0.6513 0.082 Uiso 1 1 calc R . .
C41 C 0.7124(6) 0.7884(2) 0.4683(4) 0.0698(17) Uani 1 1 d . . .
H41 H 0.7847 0.7668 0.4947 0.084 Uiso 1 1 calc R . .
C43 C 0.4846(6) 0.8032(2) 0.3860(4) 0.0695(18) Uani 1 1 d . . .
H43 H 0.3977 0.7916 0.3548 0.083 Uiso 1 1 calc R . .
C25 C 0.9096(7) 0.8223(2) 0.3803(5) 0.083(2) Uani 1 1 d . . .
H25A H 0.9110 0.8374 0.3382 0.100 Uiso 1 1 calc R . .
H25B H 0.8804 0.8476 0.3999 0.100 Uiso 1 1 calc R . .
C36 C 0.7038(7) 0.9385(2) 0.3943(5) 0.0663(17) Uani 1 1 d . . .
C11 C 0.1516(6) 0.7568(3) 0.3557(4) 0.081(2) Uani 1 1 d . . .
H11A H 0.0790 0.7335 0.3343 0.098 Uiso 1 1 calc R . .
H11B H 0.1245 0.7894 0.3615 0.098 Uiso 1 1 calc R . .
C56 C 0.4200(7) 0.5666(2) 0.2081(4) 0.0789(19) Uani 1 1 d . . .
H56 H 0.3433 0.5828 0.1927 0.095 Uiso 1 1 calc R . .
C32 C 0.7615(7) 0.8681(2) 0.6690(4) 0.0809(19) Uani 1 1 d . . .
H32A H 0.7561 0.8870 0.6270 0.097 Uiso 1 1 calc R . .
H32B H 0.7195 0.8877 0.6867 0.097 Uiso 1 1 calc R . .
C44 C 0.5092(7) 0.8542(2) 0.3965(5) 0.0742(19) Uani 1 1 d . . .
H44 H 0.4385 0.8764 0.3733 0.089 Uiso 1 1 calc R . .
C39 C 0.6554(7) 0.9264(2) 0.4428(5) 0.083(2) Uani 1 1 d . . .
H39A H 0.7216 0.9362 0.4994 0.100 Uiso 1 1 calc R . .
H39B H 0.5749 0.9451 0.4212 0.100 Uiso 1 1 calc R . .
C24 C 0.9421(6) 0.6309(2) 0.4230(5) 0.081(2) Uani 1 1 d . . .
H24A H 0.9817 0.6540 0.4685 0.098 Uiso 1 1 calc R . .
H24B H 0.9882 0.6342 0.3996 0.098 Uiso 1 1 calc R . .
C54 C 0.5482(10) 0.5348(3) 0.1717(6) 0.096(3) Uani 1 1 d . . .
H54 H 0.5609 0.5292 0.1327 0.115 Uiso 1 1 calc R . .
C9 C 0.1078(6) 0.7814(3) 0.1676(4) 0.087(2) Uani 1 1 d . . .
H9A H 0.0856 0.7467 0.1499 0.105 Uiso 1 1 calc R . .
H9B H 0.0456 0.8028 0.1213 0.105 Uiso 1 1 calc R . .
C52 C 0.6189(6) 0.5268(2) 0.3071(4) 0.0766(18) Uani 1 1 d . . .
H52 H 0.6823 0.5157 0.3604 0.092 Uiso 1 1 calc R . .
C21 C 0.9452(7) 0.5668(2) 0.6239(4) 0.084(2) Uani 1 1 d . . .
H21A H 0.8989 0.5350 0.6098 0.101 Uiso 1 1 calc R . .
H21B H 1.0189 0.5662 0.6818 0.101 Uiso 1 1 calc R . .
C8 C 0.2535(7) 0.7923(3) 0.1340(5) 0.107(3) Uani 1 1 d . . .
H8A H 0.2051 0.8201 0.0969 0.128 Uiso 1 1 calc R . .
H8B H 0.2207 0.7613 0.1027 0.128 Uiso 1 1 calc R . .
C40 C 0.7317(6) 0.8396(3) 0.4767(4) 0.0748(18) Uani 1 1 d . . .
H40 H 0.8176 0.8522 0.5097 0.090 Uiso 1 1 calc R . .
C30 C 1.0203(7) 0.8926(3) 0.6923(5) 0.089(2) Uani 1 1 d . . .
C31 C 0.9775(8) 0.9001(3) 0.7447(5) 0.100(2) Uani 1 1 d . . .
H31A H 1.0552 0.9019 0.8016 0.120 Uiso 1 1 calc R . .
H31B H 0.9307 0.9318 0.7305 0.120 Uiso 1 1 calc R . .
C12 C 0.2715(6) 0.7389(3) 0.4371(4) 0.0798(19) Uani 1 1 d . . .
H12A H 0.2453 0.7239 0.4679 0.096 Uiso 1 1 calc R . .
H12B H 0.3181 0.7138 0.4295 0.096 Uiso 1 1 calc R . .
C23 C 0.9544(7) 0.5785(3) 0.4520(5) 0.087(2) Uani 1 1 d . . .
H23A H 0.9060 0.5562 0.4051 0.104 Uiso 1 1 calc R . .
H23B H 1.0469 0.5687 0.4858 0.104 Uiso 1 1 calc R . .
C26 C 1.1241(8) 0.8462(3) 0.4934(5) 0.102(2) Uani 1 1 d . . .
H26A H 1.1087 0.8743 0.4587 0.123 Uiso 1 1 calc R . .
H26B H 1.2151 0.8352 0.5225 0.123 Uiso 1 1 calc R . .
C38 C 0.6716(10) 0.9440(3) 0.2680(5) 0.099(3) Uani 1 1 d . . .
H38 H 0.6173 0.9398 0.2115 0.119 Uiso 1 1 calc R . .
C28 C 1.0816(7) 0.8725(3) 0.5991(5) 0.090(2) Uani 1 1 d . . .
C35 C 0.8319(7) 0.9545(2) 0.4340(5) 0.086(2) Uani 1 1 d . . .
H35 H 0.8883 0.9576 0.4906 0.104 Uiso 1 1 calc R . .
C55 C 0.4391(10) 0.5596(3) 0.1511(5) 0.101(3) Uani 1 1 d . . .
H55 H 0.3777 0.5717 0.0983 0.122 Uiso 1 1 calc R . .
C7 C 0.4017(8) 0.7979(3) 0.1766(5) 0.102(2) Uani 1 1 d . . .
H7A H 0.4155 0.8104 0.1383 0.123 Uiso 1 1 calc R . .
H7B H 0.4409 0.8216 0.2215 0.123 Uiso 1 1 calc R . .
C29 C 1.0520(7) 0.8842(3) 0.6511(5) 0.090(2) Uani 1 1 d . . .
C22 C 0.9961(8) 0.5728(3) 0.5769(5) 0.106(3) Uani 1 1 d . . .
H22A H 1.0441 0.6043 0.5929 0.127 Uiso 1 1 calc R . .
H22B H 1.0593 0.5461 0.5927 0.127 Uiso 1 1 calc R . .
C53 C 0.6381(8) 0.5185(3) 0.2487(6) 0.094(2) Uani 1 1 d . . .
H53 H 0.7133 0.5015 0.2630 0.112 Uiso 1 1 calc R . .
C33 C 0.7998(11) 0.9614(3) 0.3096(7) 0.110(3) Uani 1 1 d . . .
H33 H 0.8318 0.9699 0.2811 0.132 Uiso 1 1 calc R . .
C34 C 0.8768(9) 0.9659(3) 0.3901(7) 0.104(3) Uani 1 1 d . . .
H34 H 0.9634 0.9770 0.4177 0.125 Uiso 1 1 calc R . .
C27 C 1.1016(7) 0.8620(3) 0.5526(5) 0.091(2) Uani 1 1 d . . .
F1 F 0.4678(6) 0.5515(3) 0.5295(5) 0.248(4) Uani 1 1 d . . .
F2 F 0.3958(8) 0.6072(3) 0.5640(5) 0.217(3) Uani 1 1 d . . .
F3 F 0.2025(6) 0.5956(5) 0.4466(5) 0.284(6) Uani 1 1 d . . .
F4 F 0.3005(10) 0.5353(4) 0.5195(6) 0.326(7) Uani 1 1 d . . .
F5 F 0.2828(7) 0.5464(3) 0.4060(5) 0.205(3) Uani 1 1 d . . .
F6 F 0.3801(8) 0.6143(3) 0.4582(5) 0.219(3) Uani 1 1 d . . .
F7 F 0.2631(5) 0.9370(2) 0.3271(3) 0.1362(18) Uani 1 1 d . . .
F8 F 0.3508(9) 0.9236(4) 0.4521(4) 0.318(7) Uani 1 1 d . . .
F9 F 0.3057(9) 1.0001(2) 0.4129(6) 0.221(4) Uani 1 1 d . . .
F10 F 0.1127(8) 0.9761(4) 0.3217(4) 0.244(4) Uani 1 1 d . . .
F11 F 0.1491(10) 0.9061(3) 0.3582(5) 0.237(4) Uani 1 1 d . . .
F12 F 0.2053(5) 0.9638(2) 0.4494(3) 0.1381(18) Uani 1 1 d . . .
N1 N 0.6289(5) 0.87169(16) 0.4380(3) 0.0617(13) Uani 1 1 d . . .
N2 N 0.5104(5) 0.61424(16) 0.3721(3) 0.0515(11) Uani 1 1 d . . .
O1 O 0.3546(4) 0.78059(17) 0.4798(3) 0.0880(14) Uani 1 1 d . . .
O2 O 0.7668(4) 0.68815(15) 0.6512(3) 0.0712(12) Uani 1 1 d . . .
O3 O 1.0358(5) 0.80599(18) 0.4444(3) 0.0918(15) Uani 1 1 d . . .
O4 O 0.8938(5) 0.86059(18) 0.7349(3) 0.0998(15) Uani 1 1 d . . .
O5 O 0.8060(4) 0.64241(14) 0.3632(3) 0.0688(11) Uani 1 1 d . . .
O6 O 0.4581(5) 0.75235(17) 0.2048(3) 0.0837(13) Uani 1 1 d . . .
O15 O 0.1834(4) 0.76026(15) 0.3013(3) 0.0688(11) Uani 1 1 d . . .
O16 O 0.2360(4) 0.7915(2) 0.1951(3) 0.1000(16) Uani 1 1 d . . .
O19 O 0.8581(4) 0.60631(14) 0.6075(2) 0.0711(12) Uani 1 1 d . . .
O20 O 0.9075(5) 0.57245(19) 0.4962(3) 0.0981(16) Uani 1 1 d . . .
P1 P 0.3342(2) 0.57467(8) 0.48634(16) 0.0903(7) Uani 1 1 d . . .
P2 P 0.23505(17) 0.95041(6) 0.38856(11) 0.0660(5) 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
C43 C42 C41 117.2(5) . . ?
C43 C42 C45 121.1(5) . . ?
C41 C42 C45 121.6(5) . . ?
C52 C51 C56 116.7(6) . . ?
C52 C51 C50 122.2(6) . . ?
C56 C51 C50 121.1(6) . . ?
C49 C45 C46 117.4(5) . . ?
C49 C45 C42 120.3(5) . . ?
C46 C45 C42 122.2(5) . . ?
C1 C6 C5 119.0(6) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C4 C3 C2 119.9(6) . . ?
C4 C3 C25 120.8(6) . . ?
C2 C3 C25 119.3(6) . . ?
O2 C17 C18 124.2(5) . . ?
O2 C17 C16 114.9(5) . . ?
C18 C17 C16 120.8(5) . . ?
C16 C15 C14 119.5(6) . . ?
C16 C15 C32 120.2(6) . . ?
C14 C15 C32 120.3(6) . . ?
C6 C1 O6 115.7(6) . . ?
C6 C1 C2 121.3(6) . . ?
O6 C1 C2 123.0(6) . . ?
C13 C18 C17 117.0(6) . . ?
C13 C18 H18 121.5 . . ?
C17 C18 H18 121.5 . . ?
C3 C4 C5 119.3(6) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C13 C14 C15 119.9(6) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
O5 C5 C4 123.8(5) . . ?
O5 C5 C6 114.8(5) . . ?
C4 C5 C6 121.4(6) . . ?
N2 C50 C51 109.9(4) . . ?
N2 C50 H50A 109.7 . . ?
C51 C50 H50A 109.7 . . ?
N2 C50 H50B 109.7 . . ?
C51 C50 H50B 109.7 . . ?
H50A C50 H50B 108.2 . . ?
C15 C16 C17 120.2(6) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
N2 C48 C49 120.5(5) . . ?
N2 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
O1 C13 C14 113.8(5) . . ?
O1 C13 C18 123.7(6) . . ?
C14 C13 C18 122.4(6) . . ?
N2 C47 C46 121.3(5) . . ?
N2 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
C45 C49 C48 120.5(5) . . ?
C45 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C45 C46 C47 120.0(5) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
O19 C20 C19 110.1(5) . . ?
O19 C20 H20A 109.6 . . ?
C19 C20 H20A 109.6 . . ?
O19 C20 H20B 109.6 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 108.2 . . ?
C1 C2 C3 119.0(5) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
O15 C10 C9 113.1(5) . . ?
O15 C10 H10A 109.0 . . ?
C9 C10 H10A 109.0 . . ?
O15 C10 H10B 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C36 C37 C38 121.1(7) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
O2 C19 C20 108.4(5) . . ?
O2 C19 H19A 110.0 . . ?
C20 C19 H19A 110.0 . . ?
O2 C19 H19B 110.0 . . ?
C20 C19 H19B 110.0 . . ?
H19A C19 H19B 108.4 . . ?
C42 C41 C40 119.8(6) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C42 C43 C44 120.8(5) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
O3 C25 C3 109.6(5) . . ?
O3 C25 H25A 109.7 . . ?
C3 C25 H25A 109.7 . . ?
O3 C25 H25B 109.7 . . ?
C3 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
C37 C36 C35 118.4(7) . . ?
C37 C36 C39 121.9(6) . . ?
C35 C36 C39 119.6(7) . . ?
O15 C11 C12 108.7(5) . . ?
O15 C11 H11A 110.0 . . ?
C12 C11 H11A 110.0 . . ?
O15 C11 H11B 110.0 . . ?
C12 C11 H11B 110.0 . . ?
H11A C11 H11B 108.3 . . ?
C55 C56 C51 122.6(7) . . ?
C55 C56 H56 118.7 . . ?
C51 C56 H56 118.7 . . ?
O4 C32 C15 112.0(5) . . ?
O4 C32 H32A 109.2 . . ?
C15 C32 H32A 109.2 . . ?
O4 C32 H32B 109.2 . . ?
C15 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
N1 C44 C43 121.3(5) . . ?
N1 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
N1 C39 C36 109.6(5) . . ?
N1 C39 H39A 109.8 . . ?
C36 C39 H39A 109.8 . . ?
N1 C39 H39B 109.8 . . ?
C36 C39 H39B 109.8 . . ?
H39A C39 H39B 108.2 . . ?
O5 C24 C23 108.9(5) . . ?
O5 C24 H24A 109.9 . . ?
C23 C24 H24A 109.9 . . ?
O5 C24 H24B 109.9 . . ?
C23 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
C53 C54 C55 119.9(8) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
O16 C9 C10 109.8(6) . . ?
O16 C9 H9A 109.7 . . ?
C10 C9 H9A 109.7 . . ?
O16 C9 H9B 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C51 C52 C53 121.2(7) . . ?
C51 C52 H52 119.4 . . ?
C53 C52 H52 119.4 . . ?
O19 C21 C22 111.2(6) . . ?
O19 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
O19 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
O16 C8 C7 107.8(6) . . ?
O16 C8 H8A 110.1 . . ?
C7 C8 H8A 110.1 . . ?
O16 C8 H8B 110.1 . . ?
C7 C8 H8B 110.1 . . ?
H8A C8 H8B 108.5 . . ?
N1 C40 C41 121.3(6) . . ?
N1 C40 H40 119.4 . . ?
C41 C40 H40 119.4 . . ?
C29 C30 C31 176.7(8) . . ?
O4 C31 C30 111.9(6) . . ?
O4 C31 H31A 109.2 . . ?
C30 C31 H31A 109.2 . . ?
O4 C31 H31B 109.2 . . ?
C30 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
O1 C12 C11 108.2(6) . . ?
O1 C12 H12A 110.1 . . ?
C11 C12 H12A 110.1 . . ?
O1 C12 H12B 110.1 . . ?
C11 C12 H12B 110.1 . . ?
H12A C12 H12B 108.4 . . ?
O20 C23 C24 113.3(6) . . ?
O20 C23 H23A 108.9 . . ?
C24 C23 H23A 108.9 . . ?
O20 C23 H23B 108.9 . . ?
C24 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
O3 C26 C27 109.2(5) . . ?
O3 C26 H26A 109.8 . . ?
C27 C26 H26A 109.8 . . ?
O3 C26 H26B 109.8 . . ?
C27 C26 H26B 109.8 . . ?
H26A C26 H26B 108.3 . . ?
C37 C38 C33 119.0(8) . . ?
C37 C38 H38 120.5 . . ?
C33 C38 H38 120.5 . . ?
C27 C28 C29 177.3(8) . . ?
C36 C35 C34 120.0(8) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C54 C55 C56 119.6(8) . . ?
C54 C55 H55 120.2 . . ?
C56 C55 H55 120.2 . . ?
O6 C7 C8 107.7(7) . . ?
O6 C7 H7A 110.2 . . ?
C8 C7 H7A 110.2 . . ?
O6 C7 H7B 110.2 . . ?
C8 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
C30 C29 C28 176.2(8) . . ?
O20 C22 C21 116.7(7) . . ?
O20 C22 H22A 108.1 . . ?
C21 C22 H22A 108.1 . . ?
O20 C22 H22B 108.1 . . ?
C21 C22 H22B 108.1 . . ?
H22A C22 H22B 107.3 . . ?
C54 C53 C52 120.0(7) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C34 C33 C38 119.8(9) . . ?
C34 C33 H33 120.1 . . ?
C38 C33 H33 120.1 . . ?
C33 C34 C35 121.6(8) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C28 C27 C26 177.2(8) . . ?
C44 N1 C40 119.4(5) . . ?
C44 N1 C39 121.6(5) . . ?
C40 N1 C39 119.0(5) . . ?
C47 N2 C48 120.2(5) . . ?
C47 N2 C50 119.1(5) . . ?
C48 N2 C50 120.5(5) . . ?
C13 O1 C12 121.7(5) . . ?
C17 O2 C19 118.6(4) . . ?
C25 O3 C26 113.1(6) . . ?
C32 O4 C31 113.0(6) . . ?
C5 O5 C24 118.4(5) . . ?
C7 O6 C1 121.2(6) . . ?
C10 O15 C11 114.8(5) . . ?
C9 O16 C8 115.5(6) . . ?
C21 O19 C20 111.8(5) . . ?
C22 O20 C23 117.0(6) . . ?
F4 P1 F3 88.1(6) . . ?
F4 P1 F6 175.4(5) . . ?
F3 P1 F6 96.0(5) . . ?
F4 P1 F1 88.9(6) . . ?
F3 P1 F1 177.0(6) . . ?
F6 P1 F1 86.9(5) . . ?
F4 P1 F2 91.2(6) . . ?
F3 P1 F2 92.7(5) . . ?
F6 P1 F2 86.5(5) . . ?
F1 P1 F2 86.8(4) . . ?
F4 P1 F5 95.9(6) . . ?
F3 P1 F5 89.9(5) . . ?
F6 P1 F5 86.2(5) . . ?
F1 P1 F5 91.0(4) . . ?
F2 P1 F5 172.5(5) . . ?
F8 P2 F11 94.1(7) . . ?
F8 P2 F10 177.6(7) . . ?
F11 P2 F10 83.5(5) . . ?
F8 P2 F9 93.5(7) . . ?
F11 P2 F9 172.0(6) . . ?
F10 P2 F9 88.8(5) . . ?
F8 P2 F7 90.6(4) . . ?
F11 P2 F7 87.4(3) . . ?
F10 P2 F7 89.0(4) . . ?
F9 P2 F7 94.7(3) . . ?
F8 P2 F12 89.9(4) . . ?
F11 P2 F12 92.3(3) . . ?
F10 P2 F12 90.5(4) . . ?
F9 P2 F12 85.6(3) . . ?
F7 P2 F12 179.4(3) . . ?
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
C42 C43 1.366(7) . ?
C42 C41 1.368(7) . ?
C42 C45 1.492(7) . ?
C51 C52 1.357(8) . ?
C51 C56 1.372(8) . ?
C51 C50 1.489(8) . ?
C45 C49 1.362(7) . ?
C45 C46 1.363(7) . ?
C6 C1 1.353(8) . ?
C6 C5 1.376(7) . ?
C6 H6 0.9300 . ?
C3 C4 1.370(8) . ?
C3 C2 1.396(8) . ?
C3 C25 1.515(8) . ?
C17 O2 1.373(6) . ?
C17 C18 1.390(7) . ?
C17 C16 1.401(8) . ?
C15 C16 1.355(8) . ?
C15 C14 1.387(8) . ?
C15 C32 1.496(8) . ?
C1 O6 1.366(6) . ?
C1 C2 1.382(8) . ?
C18 C13 1.381(8) . ?
C18 H18 0.9300 . ?
C4 C5 1.375(7) . ?
C4 H4 0.9300 . ?
C14 C13 1.363(8) . ?
C14 H14 0.9300 . ?
C5 O5 1.365(6) . ?
C50 N2 1.474(7) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C16 H16 0.9300 . ?
C48 N2 1.320(7) . ?
C48 C49 1.370(7) . ?
C48 H48 0.9300 . ?
C13 O1 1.361(7) . ?
C47 N2 1.311(7) . ?
C47 C46 1.370(7) . ?
C47 H47 0.9300 . ?
C49 H49 0.9300 . ?
C46 H46 0.9300 . ?
C20 O19 1.415(7) . ?
C20 C19 1.503(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C2 H2 0.9300 . ?
C10 O15 1.395(7) . ?
C10 C9 1.452(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C37 C36 1.361(9) . ?
C37 C38 1.383(10) . ?
C37 H37 0.9300 . ?
C19 O2 1.417(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C41 C40 1.376(8) . ?
C41 H41 0.9300 . ?
C43 C44 1.381(8) . ?
C43 H43 0.9300 . ?
C25 O3 1.387(8) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C36 C35 1.374(8) . ?
C36 C39 1.504(8) . ?
C11 O15 1.416(7) . ?
C11 C12 1.500(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C56 C55 1.358(10) . ?
C56 H56 0.9300 . ?
C32 O4 1.390(7) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C44 N1 1.299(7) . ?
C44 H44 0.9300 . ?
C39 N1 1.485(7) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C24 O5 1.418(7) . ?
C24 C23 1.489(9) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C54 C53 1.344(11) . ?
C54 C55 1.353(10) . ?
C54 H54 0.9300 . ?
C9 O16 1.392(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C52 C53 1.391(10) . ?
C52 H52 0.9300 . ?
C21 O19 1.414(7) . ?
C21 C22 1.475(9) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C8 O16 1.414(8) . ?
C8 C7 1.530(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C40 N1 1.345(7) . ?
C40 H40 0.9300 . ?
C30 C29 1.169(10) . ?
C30 C31 1.500(11) . ?
C31 O4 1.424(8) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C12 O1 1.410(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C23 O20 1.378(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C26 O3 1.429(8) . ?
C26 C27 1.484(11) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C38 C33 1.383(11) . ?
C38 H38 0.9300 . ?
C28 C27 1.172(10) . ?
C28 C29 1.379(12) . ?
C35 C34 1.375(11) . ?
C35 H35 0.9300 . ?
C55 H55 0.9300 . ?
C7 O6 1.348(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C22 O20 1.324(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C53 H53 0.9300 . ?
C33 C34 1.322(12) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
F1 P1 1.491(6) . ?
F2 P1 1.551(7) . ?
F3 P1 1.457(6) . ?
F4 P1 1.455(7) . ?
F5 P1 1.558(7) . ?
F6 P1 1.489(6) . ?
F7 P2 1.563(4) . ?
F8 P2 1.429(6) . ?
F9 P2 1.504(5) . ?
F10 P2 1.475(6) . ?
F11 P2 1.465(5) . ?
F12 P2 1.565(4) . ?
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
C43 C42 C45 C49 9.5(8) . . . . ?
C41 C42 C45 C49 -168.9(5) . . . . ?
C43 C42 C45 C46 -172.3(5) . . . . ?
C41 C42 C45 C46 9.2(8) . . . . ?
C5 C6 C1 O6 -174.8(5) . . . . ?
C5 C6 C1 C2 3.9(8) . . . . ?
O2 C17 C18 C13 -176.2(5) . . . . ?
C16 C17 C18 C13 1.9(8) . . . . ?
C2 C3 C4 C5 -0.9(9) . . . . ?
C25 C3 C4 C5 177.8(5) . . . . ?
C16 C15 C14 C13 0.0(9) . . . . ?
C32 C15 C14 C13 178.0(6) . . . . ?
C3 C4 C5 O5 -177.3(5) . . . . ?
C3 C4 C5 C6 2.3(8) . . . . ?
C1 C6 C5 O5 175.8(5) . . . . ?
C1 C6 C5 C4 -3.8(8) . . . . ?
C52 C51 C50 N2 105.4(6) . . . . ?
C56 C51 C50 N2 -73.2(7) . . . . ?
C14 C15 C16 C17 -1.5(9) . . . . ?
C32 C15 C16 C17 -179.5(5) . . . . ?
O2 C17 C16 C15 178.7(5) . . . . ?
C18 C17 C16 C15 0.5(8) . . . . ?
C15 C14 C13 O1 -176.3(5) . . . . ?
C15 C14 C13 C18 2.5(9) . . . . ?
C17 C18 C13 O1 175.3(5) . . . . ?
C17 C18 C13 C14 -3.4(8) . . . . ?
C46 C45 C49 C48 -0.3(8) . . . . ?
C42 C45 C49 C48 177.9(5) . . . . ?
N2 C48 C49 C45 -1.4(8) . . . . ?
C49 C45 C46 C47 1.3(8) . . . . ?
C42 C45 C46 C47 -176.8(5) . . . . ?
N2 C47 C46 C45 -0.9(8) . . . . ?
C6 C1 C2 C3 -2.6(8) . . . . ?
O6 C1 C2 C3 176.0(5) . . . . ?
C4 C3 C2 C1 1.0(8) . . . . ?
C25 C3 C2 C1 -177.7(5) . . . . ?
O19 C20 C19 O2 -69.0(6) . . . . ?
C43 C42 C41 C40 -2.3(9) . . . . ?
C45 C42 C41 C40 176.3(5) . . . . ?
C41 C42 C43 C44 2.1(9) . . . . ?
C45 C42 C43 C44 -176.4(5) . . . . ?
C4 C3 C25 O3 -7.3(8) . . . . ?
C2 C3 C25 O3 171.4(5) . . . . ?
C38 C37 C36 C35 -1.3(9) . . . . ?
C38 C37 C36 C39 -179.8(5) . . . . ?
C52 C51 C56 C55 -0.8(10) . . . . ?
C50 C51 C56 C55 177.9(6) . . . . ?
C16 C15 C32 O4 -10.3(9) . . . . ?
C14 C15 C32 O4 171.7(5) . . . . ?
C42 C43 C44 N1 1.6(10) . . . . ?
C37 C36 C39 N1 65.6(8) . . . . ?
C35 C36 C39 N1 -112.8(6) . . . . ?
O15 C10 C9 O16 -60.5(8) . . . . ?
C56 C51 C52 C53 -0.6(9) . . . . ?
C50 C51 C52 C53 -179.3(6) . . . . ?
C42 C41 C40 N1 -1.1(10) . . . . ?
C29 C30 C31 O4 -18(15) . . . . ?
O15 C11 C12 O1 82.0(6) . . . . ?
O5 C24 C23 O20 -68.1(8) . . . . ?
C36 C37 C38 C33 -0.5(10) . . . . ?
C37 C36 C35 C34 1.9(9) . . . . ?
C39 C36 C35 C34 -179.6(6) . . . . ?
C53 C54 C55 C56 -1.6(12) . . . . ?
C51 C56 C55 C54 1.9(11) . . . . ?
O16 C8 C7 O6 80.0(8) . . . . ?
C31 C30 C29 C28 44(25) . . . . ?
C27 C28 C29 C30 14(31) . . . . ?
O19 C21 C22 O20 -61.4(9) . . . . ?
C55 C54 C53 C52 0.2(12) . . . . ?
C51 C52 C53 C54 0.9(11) . . . . ?
C37 C38 C33 C34 1.8(12) . . . . ?
C38 C33 C34 C35 -1.2(13) . . . . ?
C36 C35 C34 C33 -0.7(12) . . . . ?
C29 C28 C27 C26 -51(34) . . . . ?
O3 C26 C27 C28 23(19) . . . . ?
C43 C44 N1 C40 -5.0(9) . . . . ?
C43 C44 N1 C39 173.9(6) . . . . ?
C41 C40 N1 C44 4.8(9) . . . . ?
C41 C40 N1 C39 -174.2(6) . . . . ?
C36 C39 N1 C44 -109.0(7) . . . . ?
C36 C39 N1 C40 70.0(7) . . . . ?
C46 C47 N2 C48 -0.8(8) . . . . ?
C46 C47 N2 C50 174.6(5) . . . . ?
C49 C48 N2 C47 1.9(8) . . . . ?
C49 C48 N2 C50 -173.4(5) . . . . ?
C51 C50 N2 C47 -83.9(6) . . . . ?
C51 C50 N2 C48 91.5(6) . . . . ?
C14 C13 O1 C12 179.1(5) . . . . ?
C18 C13 O1 C12 0.3(9) . . . . ?
C11 C12 O1 C13 -156.7(5) . . . . ?
C18 C17 O2 C19 -7.9(8) . . . . ?
C16 C17 O2 C19 173.9(5) . . . . ?
C20 C19 O2 C17 171.2(5) . . . . ?
C3 C25 O3 C26 -165.9(5) . . . . ?
C27 C26 O3 C25 81.4(8) . . . . ?
C15 C32 O4 C31 151.4(6) . . . . ?
C30 C31 O4 C32 -85.2(7) . . . . ?
C4 C5 O5 C24 -0.5(8) . . . . ?
C6 C5 O5 C24 179.9(5) . . . . ?
C23 C24 O5 C5 168.1(5) . . . . ?
C8 C7 O6 C1 -168.5(5) . . . . ?
C6 C1 O6 C7 -179.5(6) . . . . ?
C2 C1 O6 C7 1.8(9) . . . . ?
C9 C10 O15 C11 -162.5(6) . . . . ?
C12 C11 O15 C10 -161.0(6) . . . . ?
C10 C9 O16 C8 -170.0(6) . . . . ?
C7 C8 O16 C9 -173.7(6) . . . . ?
C22 C21 O19 C20 -179.0(6) . . . . ?
C19 C20 O19 C21 -172.9(5) . . . . ?
C21 C22 O20 C23 179.5(6) . . . . ?
C24 C23 O20 C22 -98.4(8) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139190568
