#------------------------------------------------------------------------------
#$Date: 2025-08-19 22:06:29 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301812 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/52/4025271.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_4025271
loop_
_publ_author_name
'Yi Jiang'
'Jing Cao'
'Jian-Min Zhao'
'Jun-Feng Xiang'
'Chuan-Feng Chen'
_publ_section_title
;
 Synthesis of a Triptycene-Derived Bisparaphenylene-34-crown-10 and Its
 Complexation with Both Paraquat and Cyclobis(paraquat-p-phenylene)
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1767
_journal_page_last               1770
_journal_paper_doi               10.1021/jo902571n
_journal_volume                  75
_journal_year                    2010
_chemical_formula_sum            'C96 H94 F24 N6 O10 P4'
_chemical_formula_weight         2071.65
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 92.36(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.560(4)
_cell_length_b                   27.852(6)
_cell_length_c                   19.693(4)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.106
_cell_measurement_theta_min      1.462
_cell_volume                     10171(4)
_computing_cell_refinement       crystalclear
_computing_data_collection       'crystalclear(Rigaku/MSC Inc., 2005)'
_computing_data_reduction        crystalclear
_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      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'rigaku saturn CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29935
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  0.9757
_exptl_absorpt_correction_T_min  0.9656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4272
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.547
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.56(12)
_refine_ls_extinction_coef       0.0043(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1343
_refine_ls_number_reflns         15841
_refine_ls_number_restraints     222
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0851
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1849P)²+8.7582P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2352
_refine_ls_wR_factor_ref         0.2465
_reflns_number_gt                14102
_reflns_number_total             15841
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo902571n_si_003.cif
_cod_data_source_block           r91013d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4025271
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, 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
P1 P 0.16967(12) 0.35589(6) 0.27536(9) 0.0558(5) Uani 1 1 d . . .
P2 P 0.78743(8) 0.38083(5) 0.30991(7) 0.0366(3) Uani 1 1 d . . .
P3 P 0.97076(12) 0.19472(8) 0.29167(10) 0.0656(6) Uani 1 1 d D . .
P4 P 0.76716(10) 0.06762(7) 0.14149(12) 0.0591(5) Uani 1 1 d . . .
F1 F 0.1977(3) 0.40110(16) 0.2359(3) 0.0748(13) Uani 1 1 d . . .
F2 F 0.2427(3) 0.32780(19) 0.2690(4) 0.0957(19) Uani 1 1 d . . .
F3 F 0.1401(3) 0.31034(15) 0.3128(2) 0.0797(14) Uani 1 1 d . . .
F4 F 0.0950(3) 0.38252(15) 0.2826(2) 0.0678(12) Uani 1 1 d . . .
F5 F 0.1399(3) 0.33331(15) 0.2048(2) 0.0717(13) Uani 1 1 d . . .
F6 F 0.1963(3) 0.37813(17) 0.3469(2) 0.0761(14) Uani 1 1 d . . .
F7 F 0.8587(2) 0.41261(17) 0.3085(2) 0.0690(13) Uani 1 1 d . . .
F8 F 0.7729(2) 0.39938(13) 0.38404(18) 0.0562(10) Uani 1 1 d . . .
F9 F 0.7402(2) 0.42415(12) 0.27741(19) 0.0516(9) Uani 1 1 d . . .
F10 F 0.7170(2) 0.34859(14) 0.3107(2) 0.0548(9) Uani 1 1 d . . .
F11 F 0.8003(2) 0.36066(14) 0.23474(18) 0.0533(9) Uani 1 1 d . . .
F12 F 0.8340(2) 0.33680(13) 0.34156(19) 0.0526(9) Uani 1 1 d . . .
F13 F 0.9317(6) 0.2454(3) 0.3062(6) 0.062(3) Uani 0.50 1 d PDU A 1
F14 F 0.9956(7) 0.1881(5) 0.3677(5) 0.076(4) Uani 0.50 1 d PDU A 1
F15 F 0.9894(7) 0.1417(3) 0.2734(5) 0.084(3) Uani 0.50 1 d PDU A 1
F16 F 0.9354(7) 0.2019(4) 0.2164(4) 0.083(3) Uani 0.50 1 d PDU A 1
F17 F 0.8906(4) 0.1752(4) 0.3063(6) 0.082(3) Uani 0.50 1 d PDU A 1
F18 F 1.0390(5) 0.2201(5) 0.2721(7) 0.095(3) Uani 0.50 1 d PDU A 1
F13' F 1.0239(6) 0.2366(4) 0.3221(6) 0.087(3) Uani 0.50 1 d PDU A 2
F14' F 0.9732(8) 0.1762(5) 0.3671(4) 0.065(3) Uani 0.50 1 d PDU A 2
F15' F 0.9197(8) 0.1555(5) 0.2630(9) 0.129(5) Uani 0.50 1 d PDU A 2
F16' F 0.9861(8) 0.2133(4) 0.2190(5) 0.086(3) Uani 0.50 1 d PDU A 2
F17' F 1.0497(6) 0.1707(6) 0.2879(8) 0.119(4) Uani 0.50 1 d PDU A 2
F18' F 0.9070(6) 0.2286(5) 0.3022(8) 0.091(4) Uani 0.50 1 d PDU A 2
F19 F 0.6977(2) 0.09372(16) 0.1674(2) 0.0645(11) Uani 1 1 d . . .
F20 F 0.8089(3) 0.1172(2) 0.1454(6) 0.137(3) Uani 1 1 d . . .
F21 F 0.7934(3) 0.0566(2) 0.2169(3) 0.0958(17) Uani 1 1 d . . .
F22 F 0.8374(2) 0.0413(2) 0.1146(3) 0.0878(16) Uani 1 1 d . . .
F23 F 0.7242(3) 0.0189(2) 0.1394(3) 0.0938(18) Uani 1 1 d . . .
F24 F 0.7429(4) 0.0779(4) 0.0663(4) 0.142(3) Uani 1 1 d . . .
O1 O 0.6505(2) 0.43479(14) 0.8237(2) 0.0431(9) Uani 1 1 d . . .
O2 O 0.5594(2) 0.43838(19) 0.6952(3) 0.0579(12) Uani 1 1 d . . .
O3 O 0.5412(3) 0.39710(19) 0.5667(3) 0.0596(12) Uani 1 1 d . . .
O4 O 0.6722(3) 0.43172(17) 0.5134(2) 0.0530(11) Uani 1 1 d . . .
O5 O 0.7727(2) 0.45280(14) 0.6250(2) 0.0459(10) Uani 1 1 d . . .
O6 O 1.0432(2) 0.46222(13) 0.7548(2) 0.0408(9) Uani 1 1 d . . .
O7 O 1.1379(3) 0.47837(15) 0.8787(2) 0.0499(10) Uani 1 1 d . . .
O8 O 1.1708(3) 0.41639(16) 0.9942(2) 0.0487(10) Uani 1 1 d . . .
O9 O 1.0382(2) 0.43212(14) 1.0491(2) 0.0434(9) Uani 1 1 d . . .
O10 O 0.8886(2) 0.43786(14) 1.0034(2) 0.0403(9) Uani 1 1 d . . .
N1 N 1.2007(2) 0.25755(17) 0.6835(2) 0.0364(10) Uani 1 1 d . . .
N2 N 0.8971(2) 0.23368(16) 0.4678(2) 0.0321(9) Uani 1 1 d . . .
N3 N 0.6651(3) 0.31399(16) 0.6812(2) 0.0363(10) Uani 1 1 d . . .
N4 N 0.9699(3) 0.34885(16) 0.8952(2) 0.0362(10) Uani 1 1 d . . .
C1 C 0.8321(3) 0.43933(18) 0.9563(3) 0.0348(11) Uani 1 1 d . . .
C2 C 0.7751(3) 0.40707(18) 0.9645(3) 0.0327(11) Uani 1 1 d . . .
C3 C 0.7661(3) 0.37542(19) 1.0282(3) 0.0350(11) Uani 1 1 d . . .
H3 H 0.8066 0.3780 1.0615 0.042 Uiso 1 1 calc R . .
C4 C 0.7525(3) 0.32396(19) 1.0028(3) 0.0340(11) Uani 1 1 d . . .
C5 C 0.7884(3) 0.2833(2) 1.0245(3) 0.0399(12) Uani 1 1 d . . .
H5 H 0.8257 0.2851 1.0574 0.048 Uiso 1 1 calc R . .
C6 C 0.7678(4) 0.23953(19) 0.9964(3) 0.0413(13) Uani 1 1 d . . .
H6 H 0.7918 0.2117 1.0102 0.050 Uiso 1 1 calc R . .
C7 C 0.7128(4) 0.2369(2) 0.9488(3) 0.0441(14) Uani 1 1 d . . .
H7 H 0.7002 0.2071 0.9306 0.053 Uiso 1 1 calc R . .
C8 C 0.6745(3) 0.2775(2) 0.9261(3) 0.0382(12) Uani 1 1 d . . .
H8 H 0.6372 0.2752 0.8933 0.046 Uiso 1 1 calc R . .
C9 C 0.6945(3) 0.32147(19) 0.9547(3) 0.0358(12) Uani 1 1 d . . .
C10 C 0.6940(3) 0.39194(18) 1.0558(3) 0.0341(11) Uani 1 1 d . . .
C11 C 0.6850(4) 0.40904(19) 1.1211(3) 0.0406(13) Uani 1 1 d . . .
H11 H 0.7240 0.4111 1.1522 0.049 Uiso 1 1 calc R . .
C12 C 0.6169(4) 0.4229(2) 1.1390(3) 0.0495(15) Uani 1 1 d . . .
H12 H 0.6096 0.4337 1.1829 0.059 Uiso 1 1 calc R . .
C13 C 0.5592(4) 0.4207(2) 1.0920(4) 0.0548(17) Uani 1 1 d . . .
H13 H 0.5138 0.4308 1.1041 0.066 Uiso 1 1 calc R . .
C14 C 0.5693(3) 0.4035(2) 1.0268(3) 0.0427(13) Uani 1 1 d . . .
H14 H 0.5306 0.4019 0.9953 0.051 Uiso 1 1 calc R . .
C15 C 0.6360(3) 0.38902(17) 1.0092(3) 0.0340(11) Uani 1 1 d . . .
C16 C 0.6584(3) 0.37000(19) 0.9389(3) 0.0374(12) Uani 1 1 d . . .
H16 H 0.6182 0.3679 0.9053 0.045 Uiso 1 1 calc R . .
C17 C 0.7169(3) 0.40518(18) 0.9194(3) 0.0320(11) Uani 1 1 d . . .
C18 C 0.7110(3) 0.43724(19) 0.8652(3) 0.0350(11) Uani 1 1 d . . .
C19 C 0.7670(3) 0.47019(18) 0.8573(3) 0.0353(11) Uani 1 1 d . . .
H19 H 0.7639 0.4921 0.8217 0.042 Uiso 1 1 calc R . .
C20 C 0.8264(3) 0.47059(19) 0.9013(3) 0.0359(12) Uani 1 1 d . . .
H20 H 0.8636 0.4922 0.8942 0.043 Uiso 1 1 calc R . .
C21 C 0.6349(4) 0.4748(2) 0.7803(3) 0.0468(14) Uani 1 1 d . . .
H21A H 0.6691 0.4759 0.7443 0.056 Uiso 1 1 calc R . .
H21B H 0.6394 0.5044 0.8061 0.056 Uiso 1 1 calc R . .
C22 C 0.5610(4) 0.4704(2) 0.7504(4) 0.0515(16) Uani 1 1 d . . .
H22A H 0.5291 0.4590 0.7847 0.062 Uiso 1 1 calc R . .
H22B H 0.5439 0.5017 0.7352 0.062 Uiso 1 1 calc R . .
C23 C 0.4893(4) 0.4378(3) 0.6619(5) 0.066(2) Uani 1 1 d . . .
H23A H 0.4806 0.4681 0.6385 0.079 Uiso 1 1 calc R . .
H23B H 0.4527 0.4338 0.6952 0.079 Uiso 1 1 calc R . .
C24 C 0.4849(4) 0.3970(3) 0.6115(4) 0.0636(19) Uani 1 1 d . . .
H24A H 0.4855 0.3669 0.6361 0.076 Uiso 1 1 calc R . .
H24B H 0.4395 0.3991 0.5856 0.076 Uiso 1 1 calc R . .
C25 C 0.5422(4) 0.4341(3) 0.5194(4) 0.0621(19) Uani 1 1 d . . .
H25A H 0.5458 0.4648 0.5428 0.074 Uiso 1 1 calc R . .
H25B H 0.4978 0.4339 0.4917 0.074 Uiso 1 1 calc R . .
C26 C 0.6051(4) 0.4279(3) 0.4752(4) 0.0611(18) Uani 1 1 d . . .
H26A H 0.6021 0.3967 0.4534 0.073 Uiso 1 1 calc R . .
H26B H 0.6032 0.4522 0.4399 0.073 Uiso 1 1 calc R . .
C27 C 0.6906(4) 0.4769(2) 0.5349(4) 0.0517(16) Uani 1 1 d . . .
H27A H 0.6585 0.4870 0.5698 0.062 Uiso 1 1 calc R . .
H27B H 0.6850 0.4992 0.4971 0.062 Uiso 1 1 calc R . .
C28 C 0.7649(4) 0.4784(2) 0.5619(4) 0.0537(16) Uani 1 1 d . . .
H28A H 0.7964 0.4642 0.5292 0.064 Uiso 1 1 calc R . .
H28B H 0.7795 0.5115 0.5689 0.064 Uiso 1 1 calc R . .
C29 C 0.8406(3) 0.45644(19) 0.6551(3) 0.0363(12) Uani 1 1 d . . .
C30 C 0.8937(3) 0.42364(18) 0.6413(3) 0.0334(11) Uani 1 1 d . . .
C31 C 0.8873(3) 0.37994(18) 0.5933(3) 0.0329(11) Uani 1 1 d . . .
H31 H 0.8391 0.3767 0.5716 0.039 Uiso 1 1 calc R . .
C32 C 0.9093(3) 0.33627(17) 0.6356(2) 0.0295(10) Uani 1 1 d . . .
C33 C 0.8691(3) 0.29487(19) 0.6448(3) 0.0356(11) Uani 1 1 d . . .
H33 H 0.8246 0.2906 0.6221 0.043 Uiso 1 1 calc R . .
C34 C 0.8977(3) 0.25958(19) 0.6892(3) 0.0375(12) Uani 1 1 d . . .
H34 H 0.8713 0.2317 0.6960 0.045 Uiso 1 1 calc R . .
C35 C 0.9621(4) 0.26503(19) 0.7222(3) 0.0406(13) Uani 1 1 d . . .
H35 H 0.9785 0.2416 0.7527 0.049 Uiso 1 1 calc R . .
C36 C 1.0049(3) 0.30576(19) 0.7113(3) 0.0359(11) Uani 1 1 d . . .
H36 H 1.0501 0.3090 0.7329 0.043 Uiso 1 1 calc R . .
C37 C 0.9778(3) 0.34102(17) 0.6674(3) 0.0312(11) Uani 1 1 d . . .
C38 C 0.9449(3) 0.38795(18) 0.5426(3) 0.0333(11) Uani 1 1 d . . .
C39 C 0.9356(3) 0.39078(19) 0.4726(3) 0.0364(12) Uani 1 1 d . . .
H39 H 0.8899 0.3870 0.4521 0.044 Uiso 1 1 calc R . .
C40 C 0.9952(4) 0.3993(2) 0.4323(3) 0.0428(13) Uani 1 1 d . . .
H40 H 0.9892 0.4013 0.3853 0.051 Uiso 1 1 calc R . .
C41 C 1.0618(4) 0.4045(2) 0.4633(3) 0.0467(15) Uani 1 1 d . . .
H41 H 1.1010 0.4102 0.4365 0.056 Uiso 1 1 calc R . .
C42 C 1.0735(3) 0.4017(2) 0.5341(3) 0.0391(12) Uani 1 1 d . . .
H42 H 1.1193 0.4058 0.5542 0.047 Uiso 1 1 calc R . .
C43 C 1.0139(3) 0.39255(18) 0.5734(3) 0.0348(11) Uani 1 1 d . . .
C44 C 1.0150(3) 0.38864(17) 0.6512(3) 0.0309(11) Uani 1 1 d . . .
H44 H 1.0633 0.3918 0.6727 0.037 Uiso 1 1 calc R . .
C45 C 0.9619(3) 0.42766(17) 0.6731(2) 0.0293(10) Uani 1 1 d . . .
C46 C 0.9769(3) 0.46354(18) 0.7207(3) 0.0331(11) Uani 1 1 d . . .
C47 C 0.9235(3) 0.4975(2) 0.7337(3) 0.0402(12) Uani 1 1 d . . .
H47 H 0.9327 0.5221 0.7648 0.048 Uiso 1 1 calc R . .
C48 C 0.8585(4) 0.49391(19) 0.7006(3) 0.0442(14) Uani 1 1 d . . .
H48 H 0.8240 0.5173 0.7082 0.053 Uiso 1 1 calc R . .
C49 C 1.0700(5) 0.5071(2) 0.7817(4) 0.0583(18) Uani 1 1 d . . .
H49A H 1.0384 0.5192 0.8159 0.070 Uiso 1 1 calc R . .
H49B H 1.0723 0.5308 0.7458 0.070 Uiso 1 1 calc R . .
C50 C 1.1449(4) 0.4976(2) 0.8131(4) 0.0539(17) Uani 1 1 d . . .
H50A H 1.1704 0.4752 0.7851 0.065 Uiso 1 1 calc R . .
H50B H 1.1722 0.5273 0.8158 0.065 Uiso 1 1 calc R . .
C51 C 1.2063(4) 0.4757(3) 0.9147(3) 0.0530(16) Uani 1 1 d . . .
H51A H 1.2313 0.5061 0.9114 0.064 Uiso 1 1 calc R . .
H51B H 1.2357 0.4510 0.8948 0.064 Uiso 1 1 calc R . .
C52 C 1.1949(4) 0.4641(3) 0.9883(4) 0.0590(18) Uani 1 1 d . . .
H52A H 1.2397 0.4682 1.0147 0.071 Uiso 1 1 calc R . .
H52B H 1.1594 0.4858 1.0061 0.071 Uiso 1 1 calc R . .
C53 C 1.1573(4) 0.4019(2) 1.0612(3) 0.0477(14) Uani 1 1 d . . .
H53A H 1.2020 0.4040 1.0885 0.057 Uiso 1 1 calc R . .
H53B H 1.1423 0.3686 1.0605 0.057 Uiso 1 1 calc R . .
C54 C 1.1007(4) 0.4314(2) 1.0947(3) 0.0481(14) Uani 1 1 d . . .
H54A H 1.0889 0.4171 1.1378 0.058 Uiso 1 1 calc R . .
H54B H 1.1180 0.4638 1.1030 0.058 Uiso 1 1 calc R . .
C55 C 0.9911(3) 0.4714(2) 1.0602(3) 0.0460(14) Uani 1 1 d . . .
H55A H 1.0187 0.5008 1.0658 0.055 Uiso 1 1 calc R . .
H55B H 0.9651 0.4661 1.1013 0.055 Uiso 1 1 calc R . .
C56 C 0.9399(3) 0.4759(2) 1.0016(3) 0.0427(13) Uani 1 1 d . . .
H56A H 0.9153 0.5066 1.0032 0.051 Uiso 1 1 calc R . .
H56B H 0.9655 0.4743 0.9598 0.051 Uiso 1 1 calc R . .
C57 C 1.1836(3) 0.2934(2) 0.6409(3) 0.0335(11) Uani 1 1 d . . .
H57 H 1.2081 0.3225 0.6446 0.040 Uiso 1 1 calc R . .
C58 C 1.1296(3) 0.28762(18) 0.5913(3) 0.0345(11) Uani 1 1 d . . .
H58 H 1.1183 0.3128 0.5617 0.041 Uiso 1 1 calc R . .
C59 C 1.0923(3) 0.2448(2) 0.5852(3) 0.0328(11) Uani 1 1 d . . .
C60 C 1.1168(3) 0.20656(19) 0.6270(3) 0.0368(12) Uani 1 1 d . . .
H60 H 1.0961 0.1763 0.6218 0.044 Uiso 1 1 calc R . .
C61 C 1.1711(3) 0.2139(2) 0.6753(3) 0.0406(13) Uani 1 1 d . . .
H61 H 1.1873 0.1885 0.7025 0.049 Uiso 1 1 calc R . .
C62 C 1.0252(3) 0.2397(2) 0.5411(3) 0.0336(11) Uani 1 1 d . . .
C63 C 1.0086(3) 0.2722(2) 0.4897(3) 0.0353(11) Uani 1 1 d . . .
H63 H 1.0412 0.2964 0.4799 0.042 Uiso 1 1 calc R . .
C64 C 0.9441(3) 0.2689(2) 0.4530(3) 0.0371(12) Uani 1 1 d . . .
H64 H 0.9328 0.2907 0.4184 0.045 Uiso 1 1 calc R . .
C65 C 0.9124(3) 0.2017(2) 0.5166(3) 0.0402(12) Uani 1 1 d . . .
H65 H 0.8796 0.1774 0.5250 0.048 Uiso 1 1 calc R . .
C66 C 0.9761(3) 0.20423(19) 0.5547(3) 0.0344(11) Uani 1 1 d . . .
H66 H 0.9859 0.1822 0.5893 0.041 Uiso 1 1 calc R . .
C67 C 0.8246(3) 0.2315(2) 0.4309(3) 0.0363(12) Uani 1 1 d . . .
H67A H 0.8248 0.2516 0.3907 0.044 Uiso 1 1 calc R . .
H67B H 0.8143 0.1988 0.4167 0.044 Uiso 1 1 calc R . .
C68 C 0.7679(3) 0.2486(2) 0.4771(3) 0.0331(11) Uani 1 1 d . . .
C69 C 0.7294(3) 0.2167(2) 0.5175(3) 0.0388(12) Uani 1 1 d . . .
H69 H 0.7373 0.1838 0.5140 0.047 Uiso 1 1 calc R . .
C70 C 0.6803(3) 0.2335(2) 0.5624(3) 0.0388(12) Uani 1 1 d . . .
H70 H 0.6565 0.2120 0.5897 0.047 Uiso 1 1 calc R . .
C71 C 0.6656(3) 0.28257(19) 0.5674(3) 0.0340(11) Uani 1 1 d . . .
C72 C 0.7010(3) 0.3145(2) 0.5256(3) 0.0376(12) Uani 1 1 d . . .
H72 H 0.6908 0.3471 0.5278 0.045 Uiso 1 1 calc R . .
C73 C 0.7517(3) 0.29800(19) 0.4806(3) 0.0329(11) Uani 1 1 d . . .
H73 H 0.7748 0.3197 0.4529 0.040 Uiso 1 1 calc R . .
C74 C 0.6180(3) 0.3020(2) 0.6212(3) 0.0422(13) Uani 1 1 d . . .
H74A H 0.5927 0.3305 0.6047 0.051 Uiso 1 1 calc R . .
H74B H 0.5826 0.2782 0.6331 0.051 Uiso 1 1 calc R . .
C75 C 0.6883(3) 0.27993(19) 0.7246(3) 0.0381(12) Uani 1 1 d . . .
H75 H 0.6669 0.2497 0.7219 0.046 Uiso 1 1 calc R . .
C76 C 0.7413(3) 0.28757(19) 0.7721(3) 0.0366(12) Uani 1 1 d . . .
H76 H 0.7564 0.2628 0.8010 0.044 Uiso 1 1 calc R . .
C77 C 0.7737(3) 0.33264(18) 0.7777(3) 0.0327(11) Uani 1 1 d . . .
C78 C 0.7449(3) 0.36938(18) 0.7353(3) 0.0350(11) Uani 1 1 d . . .
H78 H 0.7628 0.4005 0.7397 0.042 Uiso 1 1 calc R . .
C79 C 0.6913(3) 0.35980(19) 0.6881(3) 0.0367(12) Uani 1 1 d . . .
H79 H 0.6725 0.3843 0.6605 0.044 Uiso 1 1 calc R . .
C80 C 0.8401(3) 0.34012(19) 0.8217(3) 0.0336(11) Uani 1 1 d . . .
C81 C 0.8603(3) 0.30699(19) 0.8719(3) 0.0384(12) Uani 1 1 d . . .
H81 H 0.8302 0.2812 0.8809 0.046 Uiso 1 1 calc R . .
C82 C 0.9244(3) 0.3124(2) 0.9079(3) 0.0390(12) Uani 1 1 d . . .
H82 H 0.9368 0.2905 0.9421 0.047 Uiso 1 1 calc R . .
C83 C 0.9510(3) 0.38229(19) 0.8471(3) 0.0356(12) Uani 1 1 d . . .
H83 H 0.9819 0.4077 0.8387 0.043 Uiso 1 1 calc R . .
C84 C 0.8872(3) 0.37839(18) 0.8118(3) 0.0368(12) Uani 1 1 d . . .
H84 H 0.8743 0.4019 0.7800 0.044 Uiso 1 1 calc R . .
C85 C 1.0426(3) 0.3516(2) 0.9290(3) 0.0433(13) Uani 1 1 d . . .
H85A H 1.0426 0.3345 0.9719 0.052 Uiso 1 1 calc R . .
H85B H 1.0545 0.3849 0.9385 0.052 Uiso 1 1 calc R . .
C86 C 1.0987(3) 0.3300(2) 0.8843(3) 0.0368(12) Uani 1 1 d . . .
C87 C 1.1428(3) 0.35843(19) 0.8487(3) 0.0399(12) Uani 1 1 d . . .
H87 H 1.1396 0.3916 0.8530 0.048 Uiso 1 1 calc R . .
C88 C 1.1935(3) 0.3385(2) 0.8053(3) 0.0404(12) Uani 1 1 d . . .
H88 H 1.2237 0.3585 0.7817 0.048 Uiso 1 1 calc R . .
C89 C 1.1984(3) 0.2894(2) 0.7979(3) 0.0346(11) Uani 1 1 d . . .
C90 C 1.1540(3) 0.2599(2) 0.8345(3) 0.0395(12) Uani 1 1 d . . .
H90 H 1.1575 0.2267 0.8300 0.047 Uiso 1 1 calc R . .
C91 C 1.1041(4) 0.2794(2) 0.8780(3) 0.0418(13) Uani 1 1 d . . .
H91 H 1.0747 0.2594 0.9026 0.050 Uiso 1 1 calc R . .
C92 C 1.2471(3) 0.2680(2) 0.7460(3) 0.0419(13) Uani 1 1 d . . .
H92A H 1.2850 0.2904 0.7355 0.050 Uiso 1 1 calc R . .
H92B H 1.2692 0.2387 0.7635 0.050 Uiso 1 1 calc R . .
N5 N 0.9898(4) 0.2958(3) 0.0748(3) 0.079(2) Uani 1 1 d DU . .
C93 C 0.9781(4) 0.3127(3) 0.1247(4) 0.067(2) Uani 1 1 d DU . .
C94 C 0.9635(6) 0.3322(5) 0.1936(5) 0.101(3) Uani 1 1 d DU . .
H94A H 0.9602 0.3060 0.2252 0.151 Uiso 1 1 d R . .
H94B H 0.9189 0.3497 0.1916 0.151 Uiso 1 1 d R . .
H94C H 1.0021 0.3532 0.2084 0.151 Uiso 1 1 d R . .
N6 N 0.4833(9) 0.3536(6) 0.2098(7) 0.086(4) Uani 0.50 1 d PDU . .
C95 C 0.5143(8) 0.3638(6) 0.2575(7) 0.064(4) Uani 0.50 1 d PDU . .
C96 C 0.5483(9) 0.3790(7) 0.3240(7) 0.083(5) Uani 0.50 1 d PDU . .
H96A H 0.5128 0.3934 0.3517 0.125 Uiso 0.50 1 d PR . .
H96B H 0.5859 0.4018 0.3164 0.125 Uiso 0.50 1 d PR . .
H96C H 0.5684 0.3513 0.3467 0.125 Uiso 0.50 1 d PR . .
N7 N 0.9420(7) 0.1933(4) 0.9174(9) 0.078(4) Uani 0.50 1 d PDU . .
C97 C 0.9025(7) 0.1639(4) 0.9230(8) 0.055(3) Uani 0.50 1 d PDU . .
C98 C 0.8498(6) 0.1234(4) 0.9342(7) 0.050(3) Uani 0.50 1 d PDU . .
H98A H 0.8690 0.0941 0.9167 0.076 Uiso 0.50 1 d PR . .
H98B H 0.8046 0.1305 0.9110 0.076 Uiso 0.50 1 d PR . .
H98C H 0.8427 0.1200 0.9819 0.076 Uiso 0.50 1 d PR . .
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'
F F 0.0171 0.0103 '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
F2 P1 F3 87.4(3) . . ?
F2 P1 F1 93.1(3) . . ?
F3 P1 F1 178.2(3) . . ?
F2 P1 F4 178.1(3) . . ?
F3 P1 F4 90.7(3) . . ?
F1 P1 F4 88.7(3) . . ?
F2 P1 F6 91.5(3) . . ?
F3 P1 F6 90.0(3) . . ?
F1 P1 F6 91.6(3) . . ?
F4 P1 F6 88.8(3) . . ?
F2 P1 F5 90.2(3) . . ?
F3 P1 F5 88.6(3) . . ?
F1 P1 F5 89.7(3) . . ?
F4 P1 F5 89.4(3) . . ?
F6 P1 F5 177.8(3) . . ?
F8 P2 F10 90.3(2) . . ?
F8 P2 F7 90.5(3) . . ?
F10 P2 F7 179.1(3) . . ?
F8 P2 F9 90.7(2) . . ?
F10 P2 F9 89.6(2) . . ?
F7 P2 F9 90.9(2) . . ?
F8 P2 F11 178.2(2) . . ?
F10 P2 F11 88.0(2) . . ?
F7 P2 F11 91.3(2) . . ?
F9 P2 F11 89.7(2) . . ?
F8 P2 F12 90.0(2) . . ?
F10 P2 F12 89.7(2) . . ?
F7 P2 F12 89.8(2) . . ?
F9 P2 F12 179.0(2) . . ?
F11 P2 F12 89.6(2) . . ?
F18 P3 F18' 114.0(8) . . ?
F18 P3 F15' 138.4(8) . . ?
F18' P3 F15' 91.1(6) . . ?
F18 P3 F14 94.7(8) . . ?
F18' P3 F14 98.2(8) . . ?
F15' P3 F14 115.0(9) . . ?
F18 P3 F16' 55.0(7) . . ?
F18' P3 F16' 95.2(8) . . ?
F15' P3 F16' 91.8(9) . . ?
F14 P3 F16' 149.6(8) . . ?
F18 P3 F15 100.8(7) . . ?
F18' P3 F15 142.3(7) . . ?
F15' P3 F15 51.9(7) . . ?
F14 P3 F15 92.9(7) . . ?
F16' P3 F15 93.0(6) . . ?
F18 P3 F14' 113.7(7) . . ?
F18' P3 F14' 93.8(8) . . ?
F15' P3 F14' 96.1(8) . . ?
F14 P3 F14' 19.6(6) . . ?
F16' P3 F14' 167.8(8) . . ?
F15 P3 F14' 84.8(6) . . ?
F18 P3 F16 91.2(7) . . ?
F18' P3 F16 76.1(7) . . ?
F15' P3 F16 61.9(8) . . ?
F14 P3 F16 173.1(7) . . ?
F16' P3 F16 36.4(5) . . ?
F15 P3 F16 89.5(5) . . ?
F14' P3 F16 155.1(7) . . ?
F18 P3 F17' 53.9(7) . . ?
F18' P3 F17' 165.3(8) . . ?
F15' P3 F17' 103.6(9) . . ?
F14 P3 F17' 76.2(8) . . ?
F16' P3 F17' 84.0(7) . . ?
F15 P3 F17' 52.3(7) . . ?
F14' P3 F17' 85.2(8) . . ?
F16 P3 F17' 110.2(7) . . ?
F18 P3 F13 91.4(7) . . ?
F18' P3 F13 24.0(5) . . ?
F15' P3 F13 114.3(7) . . ?
F14 P3 F13 92.9(7) . . ?
F16' P3 F13 88.4(6) . . ?
F15 P3 F13 166.1(7) . . ?
F14' P3 F13 96.6(7) . . ?
F16 P3 F13 83.4(6) . . ?
F17' P3 F13 141.5(8) . . ?
F18 P3 F17 170.2(7) . . ?
F18' P3 F17 57.5(7) . . ?
F15' P3 F17 43.2(6) . . ?
F14 P3 F17 91.5(7) . . ?
F16' P3 F17 118.6(7) . . ?
F15 P3 F17 86.4(7) . . ?
F14' P3 F17 73.3(6) . . ?
F16 P3 F17 82.1(7) . . ?
F17' P3 F17 135.3(7) . . ?
F13 P3 F17 80.8(6) . . ?
F18 P3 F13' 42.1(6) . . ?
F18' P3 F13' 88.2(7) . . ?
F15' P3 F13' 179.3(8) . . ?
F14 P3 F13' 65.2(7) . . ?
F16' P3 F13' 88.2(7) . . ?
F15 P3 F13' 128.8(7) . . ?
F14' P3 F13' 84.0(6) . . ?
F16 P3 F13' 117.9(6) . . ?
F17' P3 F13' 77.1(8) . . ?
F13 P3 F13' 65.0(6) . . ?
F17 P3 F13' 136.2(6) . . ?
F24 P4 F21 178.6(4) . . ?
F24 P4 F23 90.4(5) . . ?
F21 P4 F23 89.7(4) . . ?
F24 P4 F20 90.4(6) . . ?
F21 P4 F20 89.5(5) . . ?
F23 P4 F20 178.2(4) . . ?
F24 P4 F19 90.8(3) . . ?
F21 P4 F19 90.6(3) . . ?
F23 P4 F19 89.2(3) . . ?
F20 P4 F19 89.3(3) . . ?
F24 P4 F22 88.7(4) . . ?
F21 P4 F22 89.9(3) . . ?
F23 P4 F22 90.9(3) . . ?
F20 P4 F22 90.7(3) . . ?
F19 P4 F22 179.5(4) . . ?
C18 O1 C21 117.5(4) . . ?
C22 O2 C23 110.5(6) . . ?
C25 O3 C24 117.1(6) . . ?
C27 O4 C26 115.6(5) . . ?
C29 O5 C28 113.2(5) . . ?
C46 O6 C49 116.3(5) . . ?
C50 O7 C51 111.1(5) . . ?
C52 O8 C53 114.5(5) . . ?
C55 O9 C54 113.6(4) . . ?
C1 O10 C56 117.0(4) . . ?
C57 N1 C61 121.1(5) . . ?
C57 N1 C92 119.0(5) . . ?
C61 N1 C92 119.5(5) . . ?
C65 N2 C64 121.4(5) . . ?
C65 N2 C67 118.7(5) . . ?
C64 N2 C67 119.8(4) . . ?
C75 N3 C79 119.7(5) . . ?
C75 N3 C74 121.0(5) . . ?
C79 N3 C74 119.0(5) . . ?
C82 N4 C83 119.8(5) . . ?
C82 N4 C85 121.4(5) . . ?
C83 N4 C85 118.7(5) . . ?
O10 C1 C20 125.2(5) . . ?
O10 C1 C2 117.6(5) . . ?
C20 C1 C2 117.2(5) . . ?
C17 C2 C1 121.9(5) . . ?
C17 C2 C3 113.3(5) . . ?
C1 C2 C3 124.4(5) . . ?
C4 C3 C10 105.1(4) . . ?
C4 C3 C2 106.9(4) . . ?
C10 C3 C2 103.9(4) . . ?
C4 C3 H3 113.4 . . ?
C10 C3 H3 113.4 . . ?
C2 C3 H3 113.4 . . ?
C5 C4 C9 121.2(5) . . ?
C5 C4 C3 126.6(5) . . ?
C9 C4 C3 112.1(5) . . ?
C4 C5 C6 118.5(6) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
C7 C6 C5 120.6(5) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 122.3(5) . . ?
C6 C7 H7 118.8 . . ?
C8 C7 H7 118.8 . . ?
C9 C8 C7 117.3(5) . . ?
C9 C8 H8 121.4 . . ?
C7 C8 H8 121.4 . . ?
C8 C9 C4 120.0(5) . . ?
C8 C9 C16 125.9(5) . . ?
C4 C9 C16 114.1(5) . . ?
C15 C10 C11 120.9(5) . . ?
C15 C10 C3 114.3(5) . . ?
C11 C10 C3 124.8(5) . . ?
C12 C11 C10 118.6(6) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C11 C12 C13 120.4(6) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C14 120.2(6) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 119.6(6) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C10 120.3(5) . . ?
C14 C15 C16 127.4(5) . . ?
C10 C15 C16 112.3(5) . . ?
C17 C16 C9 107.9(5) . . ?
C17 C16 C15 103.0(4) . . ?
C9 C16 C15 104.5(4) . . ?
C17 C16 H16 113.5 . . ?
C9 C16 H16 113.5 . . ?
C15 C16 H16 113.5 . . ?
C2 C17 C18 120.5(5) . . ?
C2 C17 C16 114.3(4) . . ?
C18 C17 C16 124.9(5) . . ?
O1 C18 C17 117.7(5) . . ?
O1 C18 C19 124.2(5) . . ?
C17 C18 C19 118.1(5) . . ?
C20 C19 C18 121.0(5) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C1 121.3(5) . . ?
C19 C20 H20 119.4 . . ?
C1 C20 H20 119.4 . . ?
O1 C21 C22 109.7(5) . . ?
O1 C21 H21A 109.7 . . ?
C22 C21 H21A 109.7 . . ?
O1 C21 H21B 109.7 . . ?
C22 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
O2 C22 C21 110.5(6) . . ?
O2 C22 H22A 109.6 . . ?
C21 C22 H22A 109.6 . . ?
O2 C22 H22B 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
O2 C23 C24 109.4(7) . . ?
O2 C23 H23A 109.8 . . ?
C24 C23 H23A 109.8 . . ?
O2 C23 H23B 109.8 . . ?
C24 C23 H23B 109.8 . . ?
H23A C23 H23B 108.2 . . ?
O3 C24 C23 113.2(7) . . ?
O3 C24 H24A 108.9 . . ?
C23 C24 H24A 108.9 . . ?
O3 C24 H24B 108.9 . . ?
C23 C24 H24B 108.9 . . ?
H24A C24 H24B 107.8 . . ?
O3 C25 C26 109.6(6) . . ?
O3 C25 H25A 109.7 . . ?
C26 C25 H25A 109.7 . . ?
O3 C25 H25B 109.7 . . ?
C26 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
O4 C26 C25 111.7(6) . . ?
O4 C26 H26A 109.3 . . ?
C25 C26 H26A 109.3 . . ?
O4 C26 H26B 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 107.9 . . ?
O4 C27 C28 111.1(5) . . ?
O4 C27 H27A 109.4 . . ?
C28 C27 H27A 109.4 . . ?
O4 C27 H27B 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
O5 C28 C27 111.2(6) . . ?
O5 C28 H28A 109.4 . . ?
C27 C28 H28A 109.4 . . ?
O5 C28 H28B 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
O5 C29 C30 121.1(5) . . ?
O5 C29 C48 121.2(5) . . ?
C30 C29 C48 117.7(5) . . ?
C29 C30 C45 120.1(5) . . ?
C29 C30 C31 127.2(5) . . ?
C45 C30 C31 112.6(5) . . ?
C38 C31 C32 107.4(4) . . ?
C38 C31 C30 104.5(4) . . ?
C32 C31 C30 106.4(4) . . ?
C38 C31 H31 112.7 . . ?
C32 C31 H31 112.7 . . ?
C30 C31 H31 112.7 . . ?
C33 C32 C37 120.2(5) . . ?
C33 C32 C31 127.0(5) . . ?
C37 C32 C31 112.8(4) . . ?
C32 C33 C34 118.1(5) . . ?
C32 C33 H33 120.9 . . ?
C34 C33 H33 120.9 . . ?
C35 C34 C33 121.8(5) . . ?
C35 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
C34 C35 C36 120.9(5) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C37 C36 C35 118.2(5) . . ?
C37 C36 H36 120.9 . . ?
C35 C36 H36 120.9 . . ?
C36 C37 C32 120.7(5) . . ?
C36 C37 C44 125.8(5) . . ?
C32 C37 C44 113.4(4) . . ?
C39 C38 C43 120.0(5) . . ?
C39 C38 C31 127.2(5) . . ?
C43 C38 C31 112.8(5) . . ?
C38 C39 C40 120.1(5) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C41 C40 C39 119.0(5) . . ?
C41 C40 H40 120.5 . . ?
C39 C40 H40 120.5 . . ?
C40 C41 C42 122.6(6) . . ?
C40 C41 H41 118.7 . . ?
C42 C41 H41 118.7 . . ?
C43 C42 C41 117.8(6) . . ?
C43 C42 H42 121.1 . . ?
C41 C42 H42 121.1 . . ?
C42 C43 C38 120.5(5) . . ?
C42 C43 C44 126.0(5) . . ?
C38 C43 C44 113.5(5) . . ?
C43 C44 C37 106.3(4) . . ?
C43 C44 C45 104.4(4) . . ?
C37 C44 C45 104.7(4) . . ?
C43 C44 H44 113.5 . . ?
C37 C44 H44 113.5 . . ?
C45 C44 H44 113.5 . . ?
C46 C45 C30 120.9(5) . . ?
C46 C45 C44 125.7(5) . . ?
C30 C45 C44 113.4(4) . . ?
O6 C46 C45 117.3(5) . . ?
O6 C46 C47 123.5(5) . . ?
C45 C46 C47 119.0(5) . . ?
C48 C47 C46 119.1(5) . . ?
C48 C47 H47 120.5 . . ?
C46 C47 H47 120.5 . . ?
C47 C48 C29 123.0(5) . . ?
C47 C48 H48 118.5 . . ?
C29 C48 H48 118.5 . . ?
O6 C49 C50 107.1(6) . . ?
O6 C49 H49A 110.3 . . ?
C50 C49 H49A 110.3 . . ?
O6 C49 H49B 110.3 . . ?
C50 C49 H49B 110.3 . . ?
H49A C49 H49B 108.6 . . ?
O7 C50 C49 108.7(6) . . ?
O7 C50 H50A 109.9 . . ?
C49 C50 H50A 109.9 . . ?
O7 C50 H50B 109.9 . . ?
C49 C50 H50B 109.9 . . ?
H50A C50 H50B 108.3 . . ?
O7 C51 C52 109.3(6) . . ?
O7 C51 H51A 109.8 . . ?
C52 C51 H51A 109.8 . . ?
O7 C51 H51B 109.8 . . ?
C52 C51 H51B 109.8 . . ?
H51A C51 H51B 108.3 . . ?
O8 C52 C51 109.9(6) . . ?
O8 C52 H52A 109.7 . . ?
C51 C52 H52A 109.7 . . ?
O8 C52 H52B 109.7 . . ?
C51 C52 H52B 109.7 . . ?
H52A C52 H52B 108.2 . . ?
O8 C53 C54 114.0(5) . . ?
O8 C53 H53A 108.7 . . ?
C54 C53 H53A 108.7 . . ?
O8 C53 H53B 108.7 . . ?
C54 C53 H53B 108.7 . . ?
H53A C53 H53B 107.6 . . ?
O9 C54 C53 107.1(5) . . ?
O9 C54 H54A 110.3 . . ?
C53 C54 H54A 110.3 . . ?
O9 C54 H54B 110.3 . . ?
C53 C54 H54B 110.3 . . ?
H54A C54 H54B 108.6 . . ?
O9 C55 C56 109.0(5) . . ?
O9 C55 H55A 109.9 . . ?
C56 C55 H55A 109.9 . . ?
O9 C55 H55B 109.9 . . ?
C56 C55 H55B 109.9 . . ?
H55A C55 H55B 108.3 . . ?
O10 C56 C55 109.2(5) . . ?
O10 C56 H56A 109.8 . . ?
C55 C56 H56A 109.8 . . ?
O10 C56 H56B 109.8 . . ?
C55 C56 H56B 109.8 . . ?
H56A C56 H56B 108.3 . . ?
N1 C57 C58 120.3(5) . . ?
N1 C57 H57 119.8 . . ?
C58 C57 H57 119.8 . . ?
C57 C58 C59 120.7(5) . . ?
C57 C58 H58 119.6 . . ?
C59 C58 H58 119.6 . . ?
C58 C59 C60 116.9(5) . . ?
C58 C59 C62 122.4(5) . . ?
C60 C59 C62 120.5(5) . . ?
C61 C60 C59 120.2(5) . . ?
C61 C60 H60 119.9 . . ?
C59 C60 H60 119.9 . . ?
N1 C61 C60 120.2(5) . . ?
N1 C61 H61 119.9 . . ?
C60 C61 H61 119.9 . . ?
C66 C62 C63 118.9(5) . . ?
C66 C62 C59 119.8(5) . . ?
C63 C62 C59 121.1(5) . . ?
C64 C63 C62 120.2(5) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
N2 C64 C63 119.4(5) . . ?
N2 C64 H64 120.3 . . ?
C63 C64 H64 120.3 . . ?
N2 C65 C66 120.8(5) . . ?
N2 C65 H65 119.6 . . ?
C66 C65 H65 119.6 . . ?
C65 C66 C62 119.4(5) . . ?
C65 C66 H66 120.3 . . ?
C62 C66 H66 120.3 . . ?
C68 C67 N2 109.5(4) . . ?
C68 C67 H67A 109.8 . . ?
N2 C67 H67A 109.8 . . ?
C68 C67 H67B 109.8 . . ?
N2 C67 H67B 109.8 . . ?
H67A C67 H67B 108.2 . . ?
C69 C68 C73 118.3(5) . . ?
C69 C68 C67 121.9(5) . . ?
C73 C68 C67 119.7(5) . . ?
C70 C69 C68 120.8(5) . . ?
C70 C69 H69 119.6 . . ?
C68 C69 H69 119.6 . . ?
C69 C70 C71 121.0(5) . . ?
C69 C70 H70 119.5 . . ?
C71 C70 H70 119.5 . . ?
C72 C71 C70 119.0(5) . . ?
C72 C71 C74 119.3(5) . . ?
C70 C71 C74 121.4(5) . . ?
C71 C72 C73 120.8(5) . . ?
C71 C72 H72 119.6 . . ?
C73 C72 H72 119.6 . . ?
C72 C73 C68 120.1(5) . . ?
C72 C73 H73 119.9 . . ?
C68 C73 H73 119.9 . . ?
N3 C74 C71 107.3(5) . . ?
N3 C74 H74A 110.2 . . ?
C71 C74 H74A 110.2 . . ?
N3 C74 H74B 110.2 . . ?
C71 C74 H74B 110.2 . . ?
H74A C74 H74B 108.5 . . ?
N3 C75 C76 122.6(5) . . ?
N3 C75 H75 118.7 . . ?
C76 C75 H75 118.7 . . ?
C75 C76 C77 119.9(5) . . ?
C75 C76 H76 120.1 . . ?
C77 C76 H76 120.1 . . ?
C76 C77 C78 117.0(5) . . ?
C76 C77 C80 121.0(5) . . ?
C78 C77 C80 121.7(5) . . ?
C79 C78 C77 120.7(5) . . ?
C79 C78 H78 119.6 . . ?
C77 C78 H78 119.6 . . ?
C78 C79 N3 119.7(5) . . ?
C78 C79 H79 120.1 . . ?
N3 C79 H79 120.1 . . ?
C81 C80 C84 117.0(5) . . ?
C81 C80 C77 120.7(5) . . ?
C84 C80 C77 122.2(5) . . ?
C82 C81 C80 119.8(5) . . ?
C82 C81 H81 120.1 . . ?
C80 C81 H81 120.1 . . ?
N4 C82 C81 121.6(5) . . ?
N4 C82 H82 119.2 . . ?
C81 C82 H82 119.2 . . ?
C84 C83 N4 119.8(5) . . ?
C84 C83 H83 120.1 . . ?
N4 C83 H83 120.1 . . ?
C83 C84 C80 121.9(5) . . ?
C83 C84 H84 119.0 . . ?
C80 C84 H84 119.0 . . ?
N4 C85 C86 110.6(4) . . ?
N4 C85 H85A 109.5 . . ?
C86 C85 H85A 109.5 . . ?
N4 C85 H85B 109.5 . . ?
C86 C85 H85B 109.5 . . ?
H85A C85 H85B 108.1 . . ?
C87 C86 C91 119.3(5) . . ?
C87 C86 C85 120.8(5) . . ?
C91 C86 C85 119.9(5) . . ?
C86 C87 C88 121.0(5) . . ?
C86 C87 H87 119.5 . . ?
C88 C87 H87 119.5 . . ?
C89 C88 C87 120.2(6) . . ?
C89 C88 H88 119.9 . . ?
C87 C88 H88 119.9 . . ?
C88 C89 C90 119.4(5) . . ?
C88 C89 C92 120.4(5) . . ?
C90 C89 C92 120.0(5) . . ?
C89 C90 C91 120.7(5) . . ?
C89 C90 H90 119.7 . . ?
C91 C90 H90 119.7 . . ?
C90 C91 C86 119.4(6) . . ?
C90 C91 H91 120.3 . . ?
C86 C91 H91 120.3 . . ?
N1 C92 C89 106.9(5) . . ?
N1 C92 H92A 110.3 . . ?
C89 C92 H92A 110.3 . . ?
N1 C92 H92B 110.3 . . ?
C89 C92 H92B 110.3 . . ?
H92A C92 H92B 108.6 . . ?
N5 C93 C94 176.3(11) . . ?
C93 C94 H94A 109.3 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.6 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
N6 C95 C96 173.9(19) . . ?
C95 C96 H96A 110.0 . . ?
C95 C96 H96B 109.6 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 108.8 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
N7 C97 C98 177.2(18) . . ?
C97 C98 H98A 109.4 . . ?
C97 C98 H98B 109.6 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.4 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
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
P1 F2 1.575(6) . ?
P1 F3 1.577(5) . ?
P1 F1 1.579(5) . ?
P1 F4 1.583(5) . ?
P1 F6 1.599(5) . ?
P1 F5 1.602(4) . ?
P2 F8 1.582(4) . ?
P2 F10 1.586(4) . ?
P2 F7 1.593(4) . ?
P2 F9 1.609(4) . ?
P2 F11 1.610(4) . ?
P2 F12 1.611(4) . ?
P3 F18 1.514(8) . ?
P3 F18' 1.533(8) . ?
P3 F15' 1.540(8) . ?
P3 F14 1.558(8) . ?
P3 F16' 1.560(8) . ?
P3 F15 1.561(7) . ?
P3 F14' 1.572(8) . ?
P3 F16 1.608(8) . ?
P3 F17' 1.615(9) . ?
P3 F13 1.618(7) . ?
P3 F17 1.620(7) . ?
P3 F13' 1.626(8) . ?
P4 F24 1.557(7) . ?
P4 F21 1.573(6) . ?
P4 F23 1.575(5) . ?
P4 F20 1.583(6) . ?
P4 F19 1.583(5) . ?
P4 F22 1.605(5) . ?
O1 C18 1.363(7) . ?
O1 C21 1.428(7) . ?
O2 C22 1.407(9) . ?
O2 C23 1.432(8) . ?
O3 C25 1.390(9) . ?
O3 C24 1.395(10) . ?
O4 C27 1.367(8) . ?
O4 C26 1.431(9) . ?
O5 C29 1.374(7) . ?
O5 C28 1.434(7) . ?
O6 C46 1.379(7) . ?
O6 C49 1.439(7) . ?
O7 C50 1.410(8) . ?
O7 C51 1.430(8) . ?
O8 C52 1.408(9) . ?
O8 C53 1.411(8) . ?
O9 C55 1.423(7) . ?
O9 C54 1.438(8) . ?
O10 C1 1.373(7) . ?
O10 C56 1.424(7) . ?
N1 C57 1.336(7) . ?
N1 C61 1.343(8) . ?
N1 C92 1.501(7) . ?
N2 C65 1.332(7) . ?
N2 C64 1.352(7) . ?
N2 C67 1.504(7) . ?
N3 C75 1.336(7) . ?
N3 C79 1.370(7) . ?
N3 C74 1.479(8) . ?
N4 C82 1.351(7) . ?
N4 C83 1.363(7) . ?
N4 C85 1.481(8) . ?
C1 C20 1.391(8) . ?
C1 C2 1.402(7) . ?
C2 C17 1.370(8) . ?
C2 C3 1.547(7) . ?
C3 C4 1.535(7) . ?
C3 C10 1.536(8) . ?
C3 H3 0.9800 . ?
C4 C5 1.373(8) . ?
C4 C9 1.405(8) . ?
C5 C6 1.387(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.358(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.398(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.392(8) . ?
C8 H8 0.9300 . ?
C9 C16 1.535(8) . ?
C10 C15 1.387(8) . ?
C10 C11 1.388(8) . ?
C11 C12 1.381(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.388(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.391(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.361(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.554(8) . ?
C16 C17 1.523(7) . ?
C16 H16 0.9800 . ?
C17 C18 1.393(7) . ?
C18 C19 1.400(8) . ?
C19 C20 1.375(8) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.476(9) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.508(12) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.494(12) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.459(10) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.379(8) . ?
C29 C48 1.407(9) . ?
C30 C45 1.393(8) . ?
C30 C31 1.543(7) . ?
C31 C38 1.508(8) . ?
C31 C32 1.521(7) . ?
C31 H31 0.9800 . ?
C32 C33 1.389(8) . ?
C32 C37 1.399(7) . ?
C33 C34 1.405(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.346(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.406(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.389(8) . ?
C36 H36 0.9300 . ?
C37 C44 1.535(7) . ?
C38 C39 1.385(7) . ?
C38 C43 1.400(8) . ?
C39 C40 1.406(9) . ?
C39 H39 0.9300 . ?
C40 C41 1.365(9) . ?
C40 H40 0.9300 . ?
C41 C42 1.404(9) . ?
C41 H41 0.9300 . ?
C42 C43 1.400(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.534(8) . ?
C44 C45 1.540(7) . ?
C44 H44 0.9800 . ?
C45 C46 1.390(7) . ?
C46 C47 1.401(8) . ?
C47 C48 1.352(9) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C50 1.522(11) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.509(10) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.507(9) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.469(9) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.378(8) . ?
C57 H57 0.9300 . ?
C58 C59 1.382(8) . ?
C58 H58 0.9300 . ?
C59 C60 1.411(8) . ?
C59 C62 1.494(7) . ?
C60 C61 1.372(8) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C62 C66 1.378(8) . ?
C62 C63 1.384(8) . ?
C63 C64 1.377(8) . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
C65 C66 1.377(8) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 C68 1.496(8) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 C69 1.408(8) . ?
C68 C73 1.411(8) . ?
C69 C70 1.378(9) . ?
C69 H69 0.9300 . ?
C70 C71 1.397(8) . ?
C70 H70 0.9300 . ?
C71 C72 1.393(8) . ?
C71 C74 1.509(8) . ?
C72 C73 1.396(8) . ?
C72 H72 0.9300 . ?
C73 H73 0.9300 . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 C76 1.346(9) . ?
C75 H75 0.9300 . ?
C76 C77 1.394(7) . ?
C76 H76 0.9300 . ?
C77 C78 1.412(8) . ?
C77 C80 1.492(8) . ?
C78 C79 1.361(8) . ?
C78 H78 0.9300 . ?
C79 H79 0.9300 . ?
C80 C81 1.392(8) . ?
C80 C84 1.397(8) . ?
C81 C82 1.369(9) . ?
C81 H81 0.9300 . ?
C82 H82 0.9300 . ?
C83 C84 1.354(8) . ?
C83 H83 0.9300 . ?
C84 H84 0.9300 . ?
C85 C86 1.517(8) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C86 C87 1.355(9) . ?
C86 C91 1.418(8) . ?
C87 C88 1.411(9) . ?
C87 H87 0.9300 . ?
C88 C89 1.378(8) . ?
C88 H88 0.9300 . ?
C89 C90 1.387(9) . ?
C89 C92 1.516(8) . ?
C90 C91 1.397(9) . ?
C90 H90 0.9300 . ?
C91 H91 0.9300 . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
N5 C93 1.118(7) . ?
C93 C94 1.497(7) . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
N6 C95 1.118(8) . ?
C95 C96 1.492(8) . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
N7 C97 1.107(8) . ?
C97 C98 1.514(8) . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
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
C56 O10 C1 C20 10.0(8) . . . . ?
C56 O10 C1 C2 -169.5(5) . . . . ?
O10 C1 C2 C17 -178.7(5) . . . . ?
C20 C1 C2 C17 1.8(8) . . . . ?
O10 C1 C2 C3 9.5(7) . . . . ?
C20 C1 C2 C3 -170.0(5) . . . . ?
C17 C2 C3 C4 57.2(6) . . . . ?
C1 C2 C3 C4 -130.4(5) . . . . ?
C17 C2 C3 C10 -53.6(5) . . . . ?
C1 C2 C3 C10 118.8(5) . . . . ?
C10 C3 C4 C5 -121.1(6) . . . . ?
C2 C3 C4 C5 128.9(6) . . . . ?
C10 C3 C4 C9 56.1(5) . . . . ?
C2 C3 C4 C9 -53.9(6) . . . . ?
C9 C4 C5 C6 2.0(8) . . . . ?
C3 C4 C5 C6 179.0(5) . . . . ?
C4 C5 C6 C7 -0.5(8) . . . . ?
C5 C6 C7 C8 -0.2(9) . . . . ?
C6 C7 C8 C9 -0.4(8) . . . . ?
C7 C8 C9 C4 1.8(8) . . . . ?
C7 C8 C9 C16 -178.0(5) . . . . ?
C5 C4 C9 C8 -2.7(8) . . . . ?
C3 C4 C9 C8 179.9(5) . . . . ?
C5 C4 C9 C16 177.2(5) . . . . ?
C3 C4 C9 C16 -0.2(6) . . . . ?
C4 C3 C10 C15 -56.2(5) . . . . ?
C2 C3 C10 C15 56.0(5) . . . . ?
C4 C3 C10 C11 124.4(5) . . . . ?
C2 C3 C10 C11 -123.4(5) . . . . ?
C15 C10 C11 C12 0.4(8) . . . . ?
C3 C10 C11 C12 179.8(5) . . . . ?
C10 C11 C12 C13 -1.5(9) . . . . ?
C11 C12 C13 C14 1.5(9) . . . . ?
C12 C13 C14 C15 -0.4(9) . . . . ?
C13 C14 C15 C10 -0.8(8) . . . . ?
C13 C14 C15 C16 -178.4(5) . . . . ?
C11 C10 C15 C14 0.8(7) . . . . ?
C3 C10 C15 C14 -178.7(5) . . . . ?
C11 C10 C15 C16 178.8(5) . . . . ?
C3 C10 C15 C16 -0.7(6) . . . . ?
C8 C9 C16 C17 -127.0(5) . . . . ?
C4 C9 C16 C17 53.1(6) . . . . ?
C8 C9 C16 C15 123.8(6) . . . . ?
C4 C9 C16 C15 -56.0(6) . . . . ?
C14 C15 C16 C17 121.3(6) . . . . ?
C10 C15 C16 C17 -56.5(5) . . . . ?
C14 C15 C16 C9 -126.0(6) . . . . ?
C10 C15 C16 C9 56.2(5) . . . . ?
C1 C2 C17 C18 -3.1(8) . . . . ?
C3 C2 C17 C18 169.5(5) . . . . ?
C1 C2 C17 C16 -176.6(5) . . . . ?
C3 C2 C17 C16 -4.0(6) . . . . ?
C9 C16 C17 C2 -50.6(6) . . . . ?
C15 C16 C17 C2 59.5(6) . . . . ?
C9 C16 C17 C18 136.2(5) . . . . ?
C15 C16 C17 C18 -113.6(6) . . . . ?
C21 O1 C18 C17 163.5(5) . . . . ?
C21 O1 C18 C19 -15.7(8) . . . . ?
C2 C17 C18 O1 -177.4(5) . . . . ?
C16 C17 C18 O1 -4.7(8) . . . . ?
C2 C17 C18 C19 1.8(8) . . . . ?
C16 C17 C18 C19 174.6(5) . . . . ?
O1 C18 C19 C20 179.8(5) . . . . ?
C17 C18 C19 C20 0.6(8) . . . . ?
C18 C19 C20 C1 -1.9(8) . . . . ?
O10 C1 C20 C19 -178.7(5) . . . . ?
C2 C1 C20 C19 0.7(8) . . . . ?
C18 O1 C21 C22 -168.1(5) . . . . ?
C23 O2 C22 C21 -174.1(5) . . . . ?
O1 C21 C22 O2 -80.0(7) . . . . ?
C22 O2 C23 C24 -169.7(6) . . . . ?
C25 O3 C24 C23 -68.5(9) . . . . ?
O2 C23 C24 O3 -52.2(9) . . . . ?
C24 O3 C25 C26 -179.0(6) . . . . ?
C27 O4 C26 C25 -72.3(8) . . . . ?
O3 C25 C26 O4 -63.9(8) . . . . ?
C26 O4 C27 C28 -169.5(6) . . . . ?
C29 O5 C28 C27 -175.1(5) . . . . ?
O4 C27 C28 O5 -69.5(8) . . . . ?
C28 O5 C29 C30 -90.2(6) . . . . ?
C28 O5 C29 C48 89.4(7) . . . . ?
O5 C29 C30 C45 -179.1(5) . . . . ?
C48 C29 C30 C45 1.2(7) . . . . ?
O5 C29 C30 C31 -0.1(8) . . . . ?
C48 C29 C30 C31 -179.7(5) . . . . ?
C29 C30 C31 C38 122.3(6) . . . . ?
C45 C30 C31 C38 -58.6(5) . . . . ?
C29 C30 C31 C32 -124.2(5) . . . . ?
C45 C30 C31 C32 54.9(6) . . . . ?
C38 C31 C32 C33 -124.1(6) . . . . ?
C30 C31 C32 C33 124.4(5) . . . . ?
C38 C31 C32 C37 56.2(5) . . . . ?
C30 C31 C32 C37 -55.3(6) . . . . ?
C37 C32 C33 C34 3.2(7) . . . . ?
C31 C32 C33 C34 -176.4(5) . . . . ?
C32 C33 C34 C35 -0.2(8) . . . . ?
C33 C34 C35 C36 -2.5(8) . . . . ?
C34 C35 C36 C37 2.2(8) . . . . ?
C35 C36 C37 C32 0.8(7) . . . . ?
C35 C36 C37 C44 177.5(5) . . . . ?
C33 C32 C37 C36 -3.5(7) . . . . ?
C31 C32 C37 C36 176.2(5) . . . . ?
C33 C32 C37 C44 179.3(5) . . . . ?
C31 C32 C37 C44 -1.0(6) . . . . ?
C32 C31 C38 C39 124.4(6) . . . . ?
C30 C31 C38 C39 -122.8(6) . . . . ?
C32 C31 C38 C43 -55.4(6) . . . . ?
C30 C31 C38 C43 57.4(5) . . . . ?
C43 C38 C39 C40 -1.4(8) . . . . ?
C31 C38 C39 C40 178.9(5) . . . . ?
C38 C39 C40 C41 0.2(8) . . . . ?
C39 C40 C41 C42 0.0(9) . . . . ?
C40 C41 C42 C43 0.9(9) . . . . ?
C41 C42 C43 C38 -2.0(8) . . . . ?
C41 C42 C43 C44 -179.4(5) . . . . ?
C39 C38 C43 C42 2.3(8) . . . . ?
C31 C38 C43 C42 -177.9(5) . . . . ?
C39 C38 C43 C44 179.9(4) . . . . ?
C31 C38 C43 C44 -0.3(6) . . . . ?
C42 C43 C44 C37 -128.2(5) . . . . ?
C38 C43 C44 C37 54.3(5) . . . . ?
C42 C43 C44 C45 121.5(5) . . . . ?
C38 C43 C44 C45 -56.0(5) . . . . ?
C36 C37 C44 C43 129.6(5) . . . . ?
C32 C37 C44 C43 -53.4(5) . . . . ?
C36 C37 C44 C45 -120.2(5) . . . . ?
C32 C37 C44 C45 56.7(5) . . . . ?
C29 C30 C45 C46 2.2(8) . . . . ?
C31 C30 C45 C46 -177.0(5) . . . . ?
C29 C30 C45 C44 -179.1(5) . . . . ?
C31 C30 C45 C44 1.7(6) . . . . ?
C43 C44 C45 C46 -126.7(5) . . . . ?
C37 C44 C45 C46 121.7(5) . . . . ?
C43 C44 C45 C30 54.6(5) . . . . ?
C37 C44 C45 C30 -56.9(5) . . . . ?
C49 O6 C46 C45 155.8(5) . . . . ?
C49 O6 C46 C47 -27.3(8) . . . . ?
C30 C45 C46 O6 173.6(4) . . . . ?
C44 C45 C46 O6 -4.9(8) . . . . ?
C30 C45 C46 C47 -3.4(8) . . . . ?
C44 C45 C46 C47 178.0(5) . . . . ?
O6 C46 C47 C48 -175.8(5) . . . . ?
C45 C46 C47 C48 1.1(8) . . . . ?
C46 C47 C48 C29 2.5(8) . . . . ?
O5 C29 C48 C47 176.7(5) . . . . ?
C30 C29 C48 C47 -3.7(8) . . . . ?
C46 O6 C49 C50 -176.7(5) . . . . ?
C51 O7 C50 C49 -170.9(5) . . . . ?
O6 C49 C50 O7 -81.7(7) . . . . ?
C50 O7 C51 C52 169.2(6) . . . . ?
C53 O8 C52 C51 -179.1(6) . . . . ?
O7 C51 C52 O8 70.2(7) . . . . ?
C52 O8 C53 C54 59.9(8) . . . . ?
C55 O9 C54 C53 -158.0(5) . . . . ?
O8 C53 C54 O9 51.9(7) . . . . ?
C54 O9 C55 C56 165.9(5) . . . . ?
C1 O10 C56 C55 173.3(5) . . . . ?
O9 C55 C56 O10 73.1(6) . . . . ?
C61 N1 C57 C58 6.4(8) . . . . ?
C92 N1 C57 C58 -166.4(5) . . . . ?
N1 C57 C58 C59 0.3(8) . . . . ?
C57 C58 C59 C60 -6.2(8) . . . . ?
C57 C58 C59 C62 168.7(5) . . . . ?
C58 C59 C60 C61 5.7(8) . . . . ?
C62 C59 C60 C61 -169.2(5) . . . . ?
C57 N1 C61 C60 -6.8(8) . . . . ?
C92 N1 C61 C60 165.9(5) . . . . ?
C59 C60 C61 N1 0.6(9) . . . . ?
C58 C59 C62 C66 -155.9(5) . . . . ?
C60 C59 C62 C66 18.8(7) . . . . ?
C58 C59 C62 C63 19.3(8) . . . . ?
C60 C59 C62 C63 -166.1(5) . . . . ?
C66 C62 C63 C64 0.0(8) . . . . ?
C59 C62 C63 C64 -175.2(5) . . . . ?
C65 N2 C64 C63 -0.8(8) . . . . ?
C67 N2 C64 C63 176.3(5) . . . . ?
C62 C63 C64 N2 0.0(8) . . . . ?
C64 N2 C65 C66 1.4(8) . . . . ?
C67 N2 C65 C66 -175.7(5) . . . . ?
N2 C65 C66 C62 -1.3(8) . . . . ?
C63 C62 C66 C65 0.6(8) . . . . ?
C59 C62 C66 C65 175.9(5) . . . . ?
C65 N2 C67 C68 72.2(6) . . . . ?
C64 N2 C67 C68 -104.9(6) . . . . ?
N2 C67 C68 C69 -92.9(6) . . . . ?
N2 C67 C68 C73 87.2(6) . . . . ?
C73 C68 C69 C70 -3.7(8) . . . . ?
C67 C68 C69 C70 176.4(5) . . . . ?
C68 C69 C70 C71 2.0(9) . . . . ?
C69 C70 C71 C72 0.6(8) . . . . ?
C69 C70 C71 C74 -173.4(5) . . . . ?
C70 C71 C72 C73 -1.5(8) . . . . ?
C74 C71 C72 C73 172.7(5) . . . . ?
C71 C72 C73 C68 -0.2(8) . . . . ?
C69 C68 C73 C72 2.8(8) . . . . ?
C67 C68 C73 C72 -177.3(5) . . . . ?
C75 N3 C74 C71 -80.1(6) . . . . ?
C79 N3 C74 C71 93.0(6) . . . . ?
C72 C71 C74 N3 -83.3(6) . . . . ?
C70 C71 C74 N3 90.7(6) . . . . ?
C79 N3 C75 C76 -5.7(8) . . . . ?
C74 N3 C75 C76 167.3(5) . . . . ?
N3 C75 C76 C77 0.8(9) . . . . ?
C75 C76 C77 C78 4.2(8) . . . . ?
C75 C76 C77 C80 -169.9(5) . . . . ?
C76 C77 C78 C79 -4.3(8) . . . . ?
C80 C77 C78 C79 169.7(5) . . . . ?
C77 C78 C79 N3 -0.4(8) . . . . ?
C75 N3 C79 C78 5.4(8) . . . . ?
C74 N3 C79 C78 -167.7(5) . . . . ?
C76 C77 C80 C81 -17.9(7) . . . . ?
C78 C77 C80 C81 168.3(5) . . . . ?
C76 C77 C80 C84 157.7(5) . . . . ?
C78 C77 C80 C84 -16.1(7) . . . . ?
C84 C80 C81 C82 -1.1(8) . . . . ?
C77 C80 C81 C82 174.7(5) . . . . ?
C83 N4 C82 C81 2.6(8) . . . . ?
C85 N4 C82 C81 -173.3(5) . . . . ?
C80 C81 C82 N4 -1.5(8) . . . . ?
C82 N4 C83 C84 -1.0(8) . . . . ?
C85 N4 C83 C84 175.0(5) . . . . ?
N4 C83 C84 C80 -1.7(8) . . . . ?
C81 C80 C84 C83 2.7(8) . . . . ?
C77 C80 C84 C83 -173.0(5) . . . . ?
C82 N4 C85 C86 95.5(6) . . . . ?
C83 N4 C85 C86 -80.4(6) . . . . ?
N4 C85 C86 C87 102.6(6) . . . . ?
N4 C85 C86 C91 -75.7(6) . . . . ?
C91 C86 C87 C88 0.4(8) . . . . ?
C85 C86 C87 C88 -177.9(5) . . . . ?
C86 C87 C88 C89 0.7(9) . . . . ?
C87 C88 C89 C90 -1.2(8) . . . . ?
C87 C88 C89 C92 173.6(5) . . . . ?
C88 C89 C90 C91 0.7(8) . . . . ?
C92 C89 C90 C91 -174.2(5) . . . . ?
C89 C90 C91 C86 0.4(8) . . . . ?
C87 C86 C91 C90 -0.9(8) . . . . ?
C85 C86 C91 C90 177.4(5) . . . . ?
C57 N1 C92 C89 80.0(6) . . . . ?
C61 N1 C92 C89 -92.9(6) . . . . ?
C88 C89 C92 N1 -96.5(6) . . . . ?
C90 C89 C92 N1 78.3(6) . . . . ?
loop_
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_cod_related_entry_code
1 PubChem 139091426
