#------------------------------------------------------------------------------
#$Date: 2023-02-20 13:24:11 +0200 (Mon, 20 Feb 2023) $
#$Revision: 281011 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/62/7246290.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_7246290
loop_
_publ_author_name
'Sun, Jian-Da'
'Liu, Yamin'
'Zhao, Zijian'
'Yu, Shang-Bo'
'Qi, Qiao-Yan'
'Zhou, Wei'
'Wang, Hui'
'Hu, Ke'
'Zhang, Dan-Wei'
'Li, Zhan-Ting'
_publ_section_title
;
 Host--guest binding of tetracationic cyclophanes to photodynamic agents
 inhibits posttreatment phototoxicity and maintains antitumour efficacy
;
_journal_name_full               'RSC Medicinal Chemistry'
_journal_paper_doi               10.1039/D2MD00463A
_journal_year                    2023
_chemical_formula_sum            'C56 H44 F18.5 N4 P4'
_chemical_formula_weight         1248.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-08-04 deposited with the CCDC.	2023-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.553(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.051(4)
_cell_length_b                   17.961(10)
_cell_length_c                   16.080(4)
_cell_measurement_reflns_used    1079
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      56.47
_cell_measurement_theta_min      17.58
_cell_volume                     3529(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24714
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         56.996
_diffrn_reflns_theta_min         3.332
_exptl_absorpt_coefficient_mu    1.121
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_description       block
_exptl_crystal_F_000             1269
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         7173
_refine_ls_number_restraints     159
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1337
_refine_ls_R_factor_gt           0.1199
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1311P)²+11.0094P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3273
_refine_ls_wR_factor_ref         0.3351
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5532
_reflns_number_total             7173
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2md00463a2.cif
_cod_data_source_block           platon_sq
_cod_original_cell_volume        3530(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C56 H44 F18.50 N4 P4'
_cod_database_code               7246290
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.759
_shelx_estimated_absorpt_t_max   0.832
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.1816(5) 0.1393(2) 0.7617(3) 0.0640(13) Uani 1 1 d . . . . .
N2 N 0.2374(5) 0.6818(3) 0.2029(4) 0.0705(15) Uani 1 1 d . . . . .
C1 C 0.1298(6) 0.1232(3) 0.6764(4) 0.0691(17) Uani 1 1 d . . . . .
H1 H 0.087050 0.079111 0.660621 0.083 Uiso 1 1 calc R U . . .
C2 C 0.1377(6) 0.1701(3) 0.6102(4) 0.0670(17) Uani 1 1 d . . . . .
H2 H 0.101281 0.157917 0.549449 0.080 Uiso 1 1 calc R U . . .
C3 C 0.1991(5) 0.2351(3) 0.6334(3) 0.0549(13) Uani 1 1 d . . . . .
C4 C 0.2573(6) 0.2476(3) 0.7232(4) 0.0694(17) Uani 1 1 d . . . . .
H4 H 0.304179 0.289600 0.740938 0.083 Uiso 1 1 calc R U . . .
C5 C 0.2472(6) 0.1990(3) 0.7865(4) 0.0716(17) Uani 1 1 d . . . . .
H5 H 0.286704 0.207935 0.847641 0.086 Uiso 1 1 calc R U . . .
C6 C 0.1977(5) 0.2918(3) 0.5646(3) 0.0519(12) Uani 1 1 d . . . . .
C7 C 0.2819(4) 0.3406(3) 0.5779(3) 0.0470(11) Uani 1 1 d . . . . .
H7 H 0.344748 0.336348 0.630223 0.056 Uiso 1 1 calc R U . . .
C8 C 0.2785(4) 0.3972(2) 0.5161(3) 0.0429(10) Uani 1 1 d . . . . .
C9 C 0.3646(5) 0.4496(3) 0.5300(3) 0.0509(12) Uani 1 1 d . . . . .
H9 H 0.428420 0.446036 0.581614 0.061 Uiso 1 1 calc R U . . .
C10 C 0.3566(5) 0.5048(3) 0.4701(3) 0.0528(12) Uani 1 1 d . . . . .
H10 H 0.414168 0.540076 0.481418 0.063 Uiso 1 1 calc R U . . .
C11 C 0.2634(5) 0.5107(2) 0.3908(3) 0.0486(11) Uani 1 1 d . . . . .
C12 C 0.1804(4) 0.4608(3) 0.3773(3) 0.0490(11) Uani 1 1 d . . . . .
H12 H 0.117641 0.465103 0.324925 0.059 Uiso 1 1 calc R U . . .
C13 C 0.1835(4) 0.4029(2) 0.4380(3) 0.0463(11) Uani 1 1 d . . . . .
C14 C 0.0980(5) 0.3517(3) 0.4255(4) 0.0600(13) Uani 1 1 d . . . . .
H14 H 0.034664 0.355141 0.373451 0.072 Uiso 1 1 calc R U . . .
C15 C 0.1034(5) 0.2973(3) 0.4859(4) 0.0567(13) Uani 1 1 d . . . . .
H15 H 0.044654 0.263181 0.475602 0.068 Uiso 1 1 calc R U . . .
C16 C 0.2992(6) 0.6923(3) 0.2873(4) 0.0701(17) Uani 1 1 d . . . . .
H16 H 0.336286 0.738359 0.304677 0.084 Uiso 1 1 calc R U . . .
C17 C 0.3107(6) 0.6386(3) 0.3495(4) 0.0639(15) Uani 1 1 d . . . . .
H17 H 0.355628 0.647335 0.409565 0.077 Uiso 1 1 calc R U . . .
C18 C 0.2558(5) 0.5700(3) 0.3248(3) 0.0497(11) Uani 1 1 d . . . . .
C19 C 0.1954(5) 0.5601(3) 0.2357(3) 0.0600(14) Uani 1 1 d . . . . .
H19 H 0.159444 0.513952 0.215908 0.072 Uiso 1 1 calc R U . . .
C20 C 0.1866(6) 0.6156(4) 0.1758(4) 0.0726(17) Uani 1 1 d . . . . .
H20 H 0.144767 0.607962 0.114788 0.087 Uiso 1 1 calc R U . . .
C21 C 0.2188(7) 0.7450(4) 0.1377(5) 0.094(3) Uani 1 1 d . U . . .
H21A H 0.205046 0.725093 0.077291 0.112 Uiso 1 1 calc R U . . .
H21B H 0.284612 0.777095 0.154115 0.112 Uiso 1 1 calc R U . . .
C22 C 0.1212(7) 0.7899(3) 0.1389(5) 0.077(2) Uani 1 1 d . U . . .
C23 C 0.1365(7) 0.8523(4) 0.1939(6) 0.087(2) Uani 1 1 d . . . . .
H23 H 0.208266 0.869313 0.226691 0.105 Uiso 1 1 calc R U . . .
C24 C 0.0455(7) 0.8896(3) 0.2003(6) 0.084(2) Uani 1 1 d . . . . .
H24 H 0.056953 0.931483 0.238676 0.101 Uiso 1 1 calc R U . . .
C25 C -0.0591(7) 0.8680(3) 0.1534(4) 0.0724(19) Uani 1 1 d . . . . .
C26 C -0.0759(7) 0.8065(4) 0.0956(4) 0.085(2) Uani 1 1 d . . . . .
H26 H -0.147847 0.790837 0.061187 0.101 Uiso 1 1 calc R U . . .
C27 C 0.0151(8) 0.7693(4) 0.0901(5) 0.088(2) Uani 1 1 d . . . . .
H27 H 0.003757 0.727890 0.051054 0.106 Uiso 1 1 calc R U . . .
C28 C -0.1546(6) 0.9042(3) 0.1685(4) 0.0712(18) Uani 1 1 d . . . . .
H28A H -0.218583 0.904805 0.112448 0.085 Uiso 1 1 calc R U . . .
H28B H -0.136266 0.956228 0.188374 0.085 Uiso 1 1 calc R U . . .
P1 P 0.49326(14) 0.59815(9) 0.15619(10) 0.0662(5) Uani 1 1 d D . . . .
F1 F 0.3760(3) 0.6233(2) 0.0920(2) 0.0760(10) Uani 1 1 d . . . . .
F2 F 0.6130(4) 0.5724(3) 0.2218(3) 0.1027(15) Uani 1 1 d . . . . .
F3 F 0.4407(6) 0.5626(5) 0.2218(5) 0.108(3) Uani 0.798(15) 1 d . U P A 1
F4 F 0.5007(5) 0.6728(4) 0.2137(4) 0.091(2) Uani 0.798(15) 1 d . U P A 1
F5 F 0.5508(7) 0.6423(5) 0.1015(6) 0.106(3) Uani 0.798(15) 1 d . U P A 1
F6 F 0.4852(6) 0.5254(4) 0.1045(6) 0.116(4) Uani 0.798(15) 1 d . U P A 1
F3' F 0.446(3) 0.5179(13) 0.162(2) 0.141(15) Uani 0.202(15) 1 d D U P A 2
F4' F 0.469(3) 0.624(2) 0.2371(19) 0.148(15) Uani 0.202(15) 1 d D U P A 2
F5' F 0.543(2) 0.6735(14) 0.144(3) 0.121(15) Uani 0.202(15) 1 d D U P A 2
F6' F 0.515(2) 0.583(3) 0.0652(12) 0.112(12) Uani 0.202(15) 1 d D U P A 2
P2 P 0.0358(4) 0.6206(2) 0.8739(2) 0.0689(12) Uani 0.687(13) 1 d . U P B 1
F7 F 0.0442(8) 0.7059(4) 0.8880(6) 0.108(3) Uani 0.687(13) 1 d . U P B 1
F8 F 0.0247(12) 0.5363(7) 0.8571(10) 0.131(5) Uani 0.687(13) 1 d . U P B 1
F9 F -0.0916(7) 0.6296(4) 0.8063(5) 0.099(3) Uani 0.687(13) 1 d . U P B 1
F10 F 0.1553(8) 0.6156(6) 0.9424(6) 0.120(3) Uani 0.687(13) 1 d . U P B 1
F11 F 0.0777(9) 0.6260(7) 0.7987(6) 0.133(4) Uani 0.687(13) 1 d . U P B 1
F12 F -0.0025(11) 0.6088(6) 0.9576(6) 0.131(4) Uani 0.687(13) 1 d . U P B 1
P2' P -0.0157(11) 0.6362(4) 0.8863(4) 0.067(3) Uani 0.313(13) 1 d D U P B 2
F7' F -0.024(3) 0.7219(9) 0.8975(14) 0.156(10) Uani 0.313(13) 1 d D U P B 2
F8' F -0.008(2) 0.5478(10) 0.885(2) 0.156(15) Uani 0.313(13) 1 d D U P B 2
F9' F -0.138(2) 0.621(3) 0.829(4) 0.30(3) Uani 0.313(13) 1 d D U P B 2
F10' F 0.0995(15) 0.6420(11) 0.9592(12) 0.117(7) Uani 0.313(13) 1 d D U P B 2
F11' F 0.013(4) 0.663(3) 0.803(2) 0.244(19) Uani 0.313(13) 1 d D U P B 2
F12' F -0.066(2) 0.6289(17) 0.9620(18) 0.197(14) Uani 0.313(13) 1 d D U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 '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
C1 N1 C5 121.3(5) . . ?
C1 N1 C28 119.3(5) . 3_566 ?
C5 N1 C28 119.0(5) . 3_566 ?
C16 N2 C20 120.4(5) . . ?
C16 N2 C21 119.8(6) . . ?
C20 N2 C21 119.7(6) . . ?
N1 C1 C2 120.7(5) . . ?
N1 C1 H1 119.7 . . ?
C2 C1 H1 119.7 . . ?
C1 C2 C3 119.6(5) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C2 C3 C4 117.8(5) . . ?
C2 C3 C6 121.0(5) . . ?
C4 C3 C6 121.1(5) . . ?
C5 C4 C3 120.2(6) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
N1 C5 C4 120.1(6) . . ?
N1 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C7 C6 C15 119.4(4) . . ?
C7 C6 C3 121.4(5) . . ?
C15 C6 C3 119.0(5) . . ?
C6 C7 C8 121.9(5) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 H7 119.0 . . ?
C7 C8 C9 122.6(5) . . ?
C7 C8 C13 118.4(4) . . ?
C9 C8 C13 119.0(4) . . ?
C10 C9 C8 120.8(5) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 121.1(5) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C12 C11 C10 118.3(4) . . ?
C12 C11 C18 120.6(5) . . ?
C10 C11 C18 121.1(4) . . ?
C11 C12 C13 123.0(5) . . ?
C11 C12 H12 118.5 . . ?
C13 C12 H12 118.5 . . ?
C14 C13 C12 123.6(5) . . ?
C14 C13 C8 118.7(4) . . ?
C12 C13 C8 117.8(4) . . ?
C15 C14 C13 121.9(5) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C14 C15 C6 119.7(5) . . ?
C14 C15 H15 120.2 . . ?
C6 C15 H15 120.2 . . ?
N2 C16 C17 121.6(6) . . ?
N2 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C16 C17 C18 119.9(6) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 116.9(5) . . ?
C19 C18 C11 121.4(4) . . ?
C17 C18 C11 121.8(5) . . ?
C20 C19 C18 120.9(6) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
N2 C20 C19 120.3(6) . . ?
N2 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
N2 C21 C22 108.9(5) . . ?
N2 C21 H21A 109.9 . . ?
C22 C21 H21A 109.9 . . ?
N2 C21 H21B 109.9 . . ?
C22 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
C27 C22 C23 117.8(7) . . ?
C27 C22 C21 122.0(7) . . ?
C23 C22 C21 120.1(8) . . ?
C22 C23 C24 119.7(8) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C25 C24 C23 122.2(7) . . ?
C25 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C24 C25 C26 118.8(6) . . ?
C24 C25 C28 121.0(6) . . ?
C26 C25 C28 120.0(7) . . ?
C27 C26 C25 118.7(8) . . ?
C27 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
C22 C27 C26 122.8(8) . . ?
C22 C27 H27 118.6 . . ?
C26 C27 H27 118.6 . . ?
C25 C28 N1 108.7(5) . 3_566 ?
C25 C28 H28A 110.0 . . ?
N1 C28 H28A 109.9 3_566 . ?
C25 C28 H28B 110.0 . . ?
N1 C28 H28B 110.0 3_566 . ?
H28A C28 H28B 108.3 . . ?
F4' P1 F5' 93.8(15) . . ?
F6 P1 F5 94.7(5) . . ?
F6 P1 F3 93.1(5) . . ?
F5 P1 F3 171.8(5) . . ?
F4' P1 F1 91.5(16) . . ?
F6 P1 F1 91.4(3) . . ?
F5' P1 F1 91.4(10) . . ?
F5 P1 F1 91.9(3) . . ?
F3 P1 F1 90.2(3) . . ?
F4' P1 F3' 91.2(15) . . ?
F5' P1 F3' 175(2) . . ?
F1 P1 F3' 89.5(12) . . ?
F4' P1 F6' 172(2) . . ?
F5' P1 F6' 80(2) . . ?
F1 P1 F6' 83.8(10) . . ?
F3' P1 F6' 95(2) . . ?
F6 P1 F4 177.7(5) . . ?
F5 P1 F4 87.5(4) . . ?
F3 P1 F4 84.6(4) . . ?
F1 P1 F4 89.2(3) . . ?
F4' P1 F2 88.5(16) . . ?
F6 P1 F2 88.7(3) . . ?
F5' P1 F2 88.6(10) . . ?
F5 P1 F2 88.1(4) . . ?
F3 P1 F2 89.8(3) . . ?
F1 P1 F2 180.0(3) . . ?
F3' P1 F2 90.5(12) . . ?
F6' P1 F2 96.2(10) . . ?
F4 P1 F2 90.8(3) . . ?
F11 P2 F8 87.7(8) . . ?
F11 P2 F7 91.5(6) . . ?
F8 P2 F7 178.2(7) . . ?
F11 P2 F10 90.9(6) . . ?
F8 P2 F10 94.4(6) . . ?
F7 P2 F10 87.3(5) . . ?
F11 P2 F12 175.1(7) . . ?
F8 P2 F12 88.9(7) . . ?
F7 P2 F12 92.0(6) . . ?
F10 P2 F12 85.9(6) . . ?
F11 P2 F9 91.8(6) . . ?
F8 P2 F9 88.3(6) . . ?
F7 P2 F9 90.1(5) . . ?
F10 P2 F9 176.3(6) . . ?
F12 P2 F9 91.6(6) . . ?
F10' P2' F7' 86.2(11) . . ?
F10' P2' F9' 167(3) . . ?
F7' P2' F9' 98(2) . . ?
F10' P2' F11' 100(2) . . ?
F7' P2' F11' 81(2) . . ?
F9' P2' F11' 93(3) . . ?
F10' P2' F12' 88.8(12) . . ?
F7' P2' F12' 85.9(12) . . ?
F9' P2' F12' 80(3) . . ?
F11' P2' F12' 164(2) . . ?
F10' P2' F8' 91.6(14) . . ?
F7' P2' F8' 174.2(16) . . ?
F9' P2' F8' 83(2) . . ?
F11' P2' F8' 105(2) . . ?
F12' P2' F8' 88.8(13) . . ?
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
N1 C1 1.330(8) . ?
N1 C5 1.344(8) . ?
N1 C28 1.507(6) 3_566 ?
N2 C16 1.327(8) . ?
N2 C20 1.356(8) . ?
N2 C21 1.505(7) . ?
C1 C2 1.390(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.391(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(8) . ?
C3 C6 1.499(7) . ?
C4 C5 1.381(7) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.362(7) . ?
C6 C15 1.426(8) . ?
C7 C8 1.411(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.422(7) . ?
C8 C13 1.426(7) . ?
C9 C10 1.360(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.424(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.363(7) . ?
C11 C18 1.481(6) . ?
C12 C13 1.416(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.405(7) . ?
C14 C15 1.362(7) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.359(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.412(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(7) . ?
C19 C20 1.364(8) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.514(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C27 1.381(11) . ?
C22 C23 1.398(10) . ?
C23 C24 1.398(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.365(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.409(10) . ?
C25 C28 1.499(9) . ?
C26 C27 1.394(10) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
P1 F4' 1.516(17) . ?
P1 F6 1.532(6) . ?
P1 F5' 1.543(16) . ?
P1 F5 1.558(7) . ?
P1 F3 1.581(6) . ?
P1 F1 1.582(4) . ?
P1 F3' 1.584(17) . ?
P1 F6' 1.607(15) . ?
P1 F4 1.612(6) . ?
P1 F2 1.616(4) . ?
P2 F11 1.495(11) . ?
P2 F8 1.535(13) . ?
P2 F7 1.547(8) . ?
P2 F10 1.565(9) . ?
P2 F12 1.606(10) . ?
P2 F9 1.644(8) . ?
P2' F10' 1.552(14) . ?
P2' F7' 1.559(15) . ?
P2' F9' 1.56(2) . ?
P2' F11' 1.581(18) . ?
P2' F12' 1.580(17) . ?
P2' F8' 1.591(17) . ?
