#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:19:08 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257350 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/74/1557429.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_1557429
loop_
_publ_author_name
'Zhuang, Zeyan'
'Dai, Jun'
'Yu, Maoxing'
'Li, Jianqing'
'Shen, Pingchuan'
'Hu, Rong'
'Lou, Xiaoding'
'Zhao, Zujin'
'Tang, Ben Zhong'
_publ_section_title
;
 Type I photosensitizers based on phosphindole oxide for photodynamic
 therapy: apoptosis and autophagy induced by endoplasmic reticulum stress
;
_journal_issue                   13
_journal_name_full               'Chemical Science'
_journal_page_first              3405
_journal_page_last               3417
_journal_paper_doi               10.1039/D0SC00785D
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C33 H27 N2 O2 P'
_chemical_formula_sum            'C33 H27 N2 O2 P'
_chemical_formula_weight         514.53
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-08-06 deposited with the CCDC.	2020-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                100.850(2)
_cell_angle_beta                 100.343(2)
_cell_angle_gamma                93.057(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1957(6)
_cell_length_b                   10.8410(7)
_cell_length_c                   13.3381(8)
_cell_measurement_reflns_used    2513
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.84
_cell_measurement_theta_min      2.50
_cell_volume                     1279.46(14)
_computing_structure_refinement  'SHELXL-2014/7 (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  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_unetI/netI     0.0844
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12612
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.353
_diffrn_reflns_theta_min         2.261
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_description       sheet
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         4637
_refine_ls_number_restraints     299
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0499
_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)+(0.0235P)²+0.4096P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0961
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2840
_reflns_number_total             4637
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc00785d2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
;Adding full bibliography for 1557428--1557429.cif.

 Adding full bibliography for 1557428--1557429.cif.
;
_cod_database_code               1557429
_shelx_shelxl_version_number     2014/7
_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   0.960
_shelx_estimated_absorpt_t_max   0.993
loop_
_space_group_symop_operation_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_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
C1 C 1.0709(3) 0.8370(2) 0.37083(18) 0.0245(6) Uani 1 1 d D . . . .
C2 C 1.0133(3) 0.8684(2) 0.27981(18) 0.0237(6) Uani 1 1 d . . . . .
C3 C 1.1188(3) 0.9510(2) 0.24168(19) 0.0244(6) Uani 1 1 d . . . . .
C4 C 1.2610(3) 0.9742(2) 0.30440(19) 0.0245(6) Uani 1 1 d . . . . .
C5 C 1.3692(3) 1.0532(2) 0.2834(2) 0.0322(7) Uani 1 1 d . . . . .
H5 H 1.4657 1.0669 0.3257 0.039 Uiso 1 1 calc R U . . .
C6 C 1.3351(3) 1.1123(2) 0.1996(2) 0.0342(7) Uani 1 1 d . . . . .
H6 H 1.4084 1.1674 0.1845 0.041 Uiso 1 1 calc R U . . .
C7 C 1.1957(3) 1.0915(2) 0.1384(2) 0.0339(7) Uani 1 1 d . . . . .
H7 H 1.1734 1.1332 0.0816 0.041 Uiso 1 1 calc R U . . .
C8 C 1.0857(3) 1.0101(2) 0.15798(19) 0.0290(6) Uani 1 1 d . . . . .
H8 H 0.9899 0.9955 0.1146 0.035 Uiso 1 1 calc R U . . .
C17 C 0.5708(3) 0.7359(2) 0.11667(19) 0.0253(6) Uani 1 1 d . . . . .
C18 C 0.6894(3) 0.7238(2) 0.06473(19) 0.0256(6) Uani 1 1 d . . . . .
H18 H 0.6729 0.6832 -0.0065 0.031 Uiso 1 1 calc R U . . .
C19 C 0.8317(3) 0.7710(2) 0.11681(18) 0.0246(6) Uani 1 1 d . . . . .
H19 H 0.9117 0.7632 0.0805 0.029 Uiso 1 1 calc R U . . .
C20 C 0.8590(3) 0.8295(2) 0.22160(18) 0.0235(6) Uani 1 1 d . . . . .
C21 C 0.7393(3) 0.8433(2) 0.27240(19) 0.0280(6) Uani 1 1 d . . . . .
H21 H 0.7552 0.8843 0.3435 0.034 Uiso 1 1 calc R U . . .
C22 C 0.5971(3) 0.7972(2) 0.21966(19) 0.0296(7) Uani 1 1 d . . . . .
H22 H 0.5163 0.8081 0.2550 0.036 Uiso 1 1 calc R U . . .
C23 C 0.3624(3) 0.7280(2) -0.02693(18) 0.0247(6) Uani 1 1 d . . . . .
C24 C 0.2898(3) 0.6441(3) -0.11583(19) 0.0313(7) Uani 1 1 d . . . . .
H24 H 0.2809 0.5562 -0.1164 0.038 Uiso 1 1 calc R U . . .
C25 C 0.2306(3) 0.6883(3) -0.2035(2) 0.0400(8) Uani 1 1 d . . . . .
H25 H 0.1797 0.6307 -0.2639 0.048 Uiso 1 1 calc R U . . .
C26 C 0.2446(3) 0.8155(3) -0.2041(2) 0.0400(8) Uani 1 1 d . . . . .
H26 H 0.2058 0.8453 -0.2652 0.048 Uiso 1 1 calc R U . . .
C27 C 0.3151(3) 0.8987(3) -0.1156(2) 0.0366(7) Uani 1 1 d . . . . .
H27 H 0.3240 0.9865 -0.1152 0.044 Uiso 1 1 calc R U . . .
C28 C 0.3728(3) 0.8555(2) -0.0277(2) 0.0309(7) Uani 1 1 d . . . . .
H28 H 0.4204 0.9139 0.0332 0.037 Uiso 1 1 calc R U . . .
C29 C 0.3386(3) 0.6094(2) 0.11168(19) 0.0259(6) Uani 1 1 d . . . . .
C30 C 0.4062(3) 0.5367(2) 0.1792(2) 0.0314(7) Uani 1 1 d . . . . .
H30 H 0.5113 0.5378 0.1940 0.038 Uiso 1 1 calc R U . . .
C31 C 0.3216(3) 0.4633(3) 0.2248(2) 0.0390(7) Uani 1 1 d . . . . .
H31 H 0.3692 0.4154 0.2718 0.047 Uiso 1 1 calc R U . . .
C32 C 0.1692(3) 0.4581(3) 0.2034(2) 0.0436(8) Uani 1 1 d . . . . .
H32 H 0.1114 0.4060 0.2341 0.052 Uiso 1 1 calc R U . . .
C33 C 0.1019(3) 0.5298(3) 0.1367(2) 0.0418(8) Uani 1 1 d . . . . .
H33 H -0.0033 0.5271 0.1214 0.050 Uiso 1 1 calc R U . . .
C34 C 0.1851(3) 0.6056(2) 0.0915(2) 0.0328(7) Uani 1 1 d . . . . .
H34 H 0.1369 0.6555 0.0465 0.039 Uiso 1 1 calc R U . . .
N2 N 0.4254(2) 0.6838(2) 0.06375(16) 0.0298(5) Uani 1 1 d . . . . .
O1 O 1.31229(19) 0.96927(16) 0.51788(13) 0.0358(5) Uani 1 1 d . . . . .
P1 P 1.26458(8) 0.89522(7) 0.41161(5) 0.02801(19) Uani 1 1 d D . . . .
O2 O 1.3565(7) 0.7793(5) 0.3840(4) 0.0288(14) Uani 0.792(7) 1 d D U P A 1
C9 C 1.4749(4) 0.7400(4) 0.4536(3) 0.0327(11) Uani 0.792(7) 1 d D U P A 1
H9A H 1.5370 0.8155 0.4964 0.039 Uiso 0.792(7) 1 calc R U P A 1
H9B H 1.5381 0.6892 0.4123 0.039 Uiso 0.792(7) 1 calc R U P A 1
C10 C 1.4195(6) 0.6640(4) 0.5237(3) 0.0565(15) Uani 0.792(7) 1 d D U P A 1
H10A H 1.3630 0.7160 0.5686 0.085 Uiso 0.792(7) 1 calc R U P A 1
H10B H 1.5039 0.6356 0.5669 0.085 Uiso 0.792(7) 1 calc R U P A 1
H10C H 1.3551 0.5906 0.4818 0.085 Uiso 0.792(7) 1 calc R U P A 1
O2' O 1.327(3) 0.763(2) 0.3894(18) 0.038(6) Uani 0.208(7) 1 d D U P A 2
C9' C 1.3704(17) 0.6906(14) 0.4677(12) 0.043(4) Uani 0.208(7) 1 d D U P A 2
H9'1 H 1.3143 0.6063 0.4470 0.052 Uiso 0.208(7) 1 calc R U P A 2
H9'2 H 1.3464 0.7333 0.5343 0.052 Uiso 0.208(7) 1 calc R U P A 2
C10' C 1.5356(16) 0.6756(17) 0.4823(14) 0.066(5) Uani 0.208(7) 1 d D U P A 2
H10D H 1.5620 0.6461 0.4143 0.099 Uiso 0.208(7) 1 calc R U P A 2
H10E H 1.5601 0.6139 0.5264 0.099 Uiso 0.208(7) 1 calc R U P A 2
H10F H 1.5913 0.7570 0.5155 0.099 Uiso 0.208(7) 1 calc R U P A 2
C13 C 0.9916(14) 0.7626(9) 0.4295(8) 0.028(3) Uani 0.62(2) 1 d D U P B 3
C14 C 0.9107(12) 0.6474(7) 0.3847(7) 0.035(2) Uani 0.62(2) 1 d D U P B 3
H14 H 0.9086 0.6105 0.3140 0.041 Uiso 0.62(2) 1 calc R U P B 3
C15 C 0.8334(14) 0.5871(8) 0.4438(7) 0.042(2) Uani 0.62(2) 1 d D U P B 3
H15 H 0.7809 0.5076 0.4116 0.051 Uiso 0.62(2) 1 calc R U P B 3
N1 N 0.8271(12) 0.6320(10) 0.5428(7) 0.038(2) Uani 0.62(2) 1 d D U P B 3
C11 C 0.911(2) 0.7402(12) 0.5865(11) 0.038(3) Uani 0.62(2) 1 d D U P B 3
H11 H 0.9145 0.7723 0.6583 0.045 Uiso 0.62(2) 1 calc R U P B 3
C12 C 0.9930(17) 0.8084(12) 0.5349(7) 0.027(3) Uani 0.62(2) 1 d D U P B 3
H12 H 1.0494 0.8852 0.5705 0.033 Uiso 0.62(2) 1 calc R U P B 3
C13' C 1.000(2) 0.7618(14) 0.4334(12) 0.026(4) Uani 0.38(2) 1 d D U P B 4
C14' C 0.9625(19) 0.6329(11) 0.4004(11) 0.033(3) Uani 0.38(2) 1 d D U P B 4
H14' H 0.9807 0.5898 0.3356 0.039 Uiso 0.38(2) 1 calc R U P B 4
C15' C 0.898(2) 0.5685(12) 0.4641(10) 0.039(3) Uani 0.38(2) 1 d D U P B 4
H15' H 0.8703 0.4808 0.4393 0.047 Uiso 0.38(2) 1 calc R U P B 4
N1' N 0.873(2) 0.6198(17) 0.5573(12) 0.042(3) Uani 0.38(2) 1 d D U P B 4
C11' C 0.903(4) 0.7454(19) 0.5873(17) 0.037(4) Uani 0.38(2) 1 d D U P B 4
H11' H 0.8763 0.7869 0.6499 0.044 Uiso 0.38(2) 1 calc R U P B 4
C12' C 0.971(3) 0.816(2) 0.5298(13) 0.031(4) Uani 0.38(2) 1 d D U P B 4
H12' H 0.9993 0.9035 0.5569 0.037 Uiso 0.38(2) 1 calc R U P B 4
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'
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
C2 C1 C13 126.0(5) . . ?
C2 C1 C13' 129.1(8) . . ?
C2 C1 P1 110.6(2) . . ?
C13 C1 P1 123.5(5) . . ?
C13' C1 P1 120.2(8) . . ?
C1 C2 C20 124.6(2) . . ?
C1 C2 C3 113.8(2) . . ?
C20 C2 C3 121.7(2) . . ?
C8 C3 C4 119.3(2) . . ?
C8 C3 C2 126.7(2) . . ?
C4 C3 C2 113.8(2) . . ?
C5 C4 C3 121.3(2) . . ?
C5 C4 P1 129.8(2) . . ?
C3 C4 P1 108.74(18) . . ?
C4 C5 C6 119.0(2) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C7 C6 C5 120.2(3) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 121.3(3) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C3 C8 C7 118.9(2) . . ?
C3 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C22 C17 C18 118.9(2) . . ?
C22 C17 N2 121.1(2) . . ?
C18 C17 N2 119.9(2) . . ?
C19 C18 C17 120.1(2) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 121.0(2) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C21 118.5(2) . . ?
C19 C20 C2 120.8(2) . . ?
C21 C20 C2 120.6(2) . . ?
C22 C21 C20 120.2(2) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C17 C22 C21 121.2(2) . . ?
C17 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C28 C23 C24 119.0(2) . . ?
C28 C23 N2 120.4(2) . . ?
C24 C23 N2 120.7(2) . . ?
C25 C24 C23 119.9(3) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 120.6(3) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C27 C26 C25 119.4(3) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C28 C27 C26 120.3(3) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C23 120.8(2) . . ?
C27 C28 H28 119.6 . . ?
C23 C28 H28 119.6 . . ?
C34 C29 C30 118.5(2) . . ?
C34 C29 N2 121.1(2) . . ?
C30 C29 N2 120.4(2) . . ?
C31 C30 C29 120.4(3) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C32 C31 C30 121.0(3) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C31 C32 C33 118.8(3) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 H32 120.6 . . ?
C32 C33 C34 120.9(3) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C33 C34 C29 120.4(3) . . ?
C33 C34 H34 119.8 . . ?
C29 C34 H34 119.8 . . ?
C29 N2 C23 121.4(2) . . ?
C29 N2 C17 119.8(2) . . ?
C23 N2 C17 117.8(2) . . ?
O1 P1 O2' 115.9(8) . . ?
O1 P1 O2 114.6(2) . . ?
O1 P1 C4 118.63(11) . . ?
O2' P1 C4 111.8(9) . . ?
O2 P1 C4 103.9(2) . . ?
O1 P1 C1 117.38(11) . . ?
O2' P1 C1 95.8(11) . . ?
O2 P1 C1 106.5(3) . . ?
C4 P1 C1 92.94(12) . . ?
C9 O2 P1 125.9(4) . . ?
O2 C9 C10 112.5(5) . . ?
O2 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 . . ?
O2 C9 H9B 109.1 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9' O2' P1 123.9(17) . . ?
O2' C9' C10' 110.8(15) . . ?
O2' C9' H9'1 109.5 . . ?
C10' C9' H9'1 109.5 . . ?
O2' C9' H9'2 109.5 . . ?
C10' C9' H9'2 109.5 . . ?
H9'1 C9' H9'2 108.1 . . ?
C9' C10' H10D 109.5 . . ?
C9' C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
C9' C10' H10F 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
C14 C13 C12 116.7(7) . . ?
C14 C13 C1 123.2(7) . . ?
C12 C13 C1 120.1(7) . . ?
C15 C14 C13 119.5(7) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
N1 C15 C14 124.8(7) . . ?
N1 C15 H15 117.6 . . ?
C14 C15 H15 117.6 . . ?
C15 N1 C11 115.1(8) . . ?
N1 C11 C12 124.9(10) . . ?
N1 C11 H11 117.5 . . ?
C12 C11 H11 117.5 . . ?
C11 C12 C13 118.8(9) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C12' C13' C14' 116.7(11) . . ?
C12' C13' C1 121.3(11) . . ?
C14' C13' C1 121.9(11) . . ?
C15' C14' C13' 118.6(11) . . ?
C15' C14' H14' 120.7 . . ?
C13' C14' H14' 120.7 . . ?
N1' C15' C14' 125.0(12) . . ?
N1' C15' H15' 117.5 . . ?
C14' C15' H15' 117.5 . . ?
C15' N1' C11' 116.3(14) . . ?
N1' C11' C12' 122.1(16) . . ?
N1' C11' H11' 119.0 . . ?
C12' C11' H11' 119.0 . . ?
C11' C12' C13' 121.0(15) . . ?
C11' C12' H12' 119.5 . . ?
C13' C12' H12' 119.5 . . ?
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
C1 C2 1.347(3) . ?
C1 C13 1.475(7) . ?
C1 C13' 1.479(11) . ?
C1 P1 1.808(3) . ?
C2 C20 1.487(3) . ?
C2 C3 1.503(3) . ?
C3 C8 1.384(3) . ?
C3 C4 1.403(3) . ?
C4 C5 1.379(3) . ?
C4 P1 1.796(3) . ?
C5 C6 1.387(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.373(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.399(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C17 C22 1.381(3) . ?
C17 C18 1.392(3) . ?
C17 N2 1.427(3) . ?
C18 C19 1.387(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.394(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(3) . ?
C21 C22 1.386(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.383(3) . ?
C23 C24 1.387(3) . ?
C23 N2 1.422(3) . ?
C24 C25 1.380(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.379(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.375(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.372(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.385(3) . ?
C29 C30 1.392(3) . ?
C29 N2 1.416(3) . ?
C30 C31 1.377(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.375(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.375(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
O1 P1 1.4687(17) . ?
P1 O2' 1.568(16) . ?
P1 O2 1.575(4) . ?
O2 C9 1.437(5) . ?
C9 C10 1.493(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
O2' C9' 1.434(17) . ?
C9' C10' 1.518(16) . ?
C9' H9'1 0.9900 . ?
C9' H9'2 0.9900 . ?
C10' H10D 0.9800 . ?
C10' H10E 0.9800 . ?
C10' H10F 0.9800 . ?
C13 C14 1.390(8) . ?
C13 C12 1.398(8) . ?
C14 C15 1.378(7) . ?
C14 H14 0.9500 . ?
C15 N1 1.331(8) . ?
C15 H15 0.9500 . ?
N1 C11 1.341(10) . ?
C11 C12 1.381(8) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13' C12' 1.387(12) . ?
C13' C14' 1.388(12) . ?
C14' C15' 1.385(11) . ?
C14' H14' 0.9500 . ?
C15' N1' 1.330(11) . ?
C15' H15' 0.9500 . ?
N1' C11' 1.345(13) . ?
C11' C12' 1.384(12) . ?
C11' H11' 0.9500 . ?
C12' H12' 0.9500 . ?
