#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:43:00 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290272 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/97/7159788.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_7159788
loop_
_publ_author_name
'Senhorães, Nádia R.'
'Silva, Bruna F.'
'Sousa, Raquel'
'Leite, Bruna P.'
'Gonçalves, Jorge M.'
'Almeida Paz, Filipe A.'
'Pereira-Wilson, Cristina'
'Dias, Alice M.'
_publ_section_title
;
 Synthesis of 6,8-diaminopurines via acid-induced cascade cyclization of
 5-aminoimidazole precursors and preliminary anticancer evaluation
;
_journal_issue                   7
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_page_first              1500
_journal_page_last               1513
_journal_paper_doi               10.1039/D3OB01985C
_journal_volume                  22
_journal_year                    2024
_chemical_formula_moiety         '2(C19 H19 N6), 2(C2 F3 O2), C2 H6 O S, H2 O'
_chemical_formula_sum            'C44 H46 F6 N12 O6 S'
_chemical_formula_weight         984.99
_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   mixed
_audit_creation_date             '4 October 2023'
_audit_creation_method           'SHELXL-2019/3, manual editing plus enCIFer'
_audit_update_record
;
2023-10-04 deposited with the CCDC.	2024-01-31 downloaded from the CCDC.
;
_cell_angle_alpha                100.594(4)
_cell_angle_beta                 108.280(4)
_cell_angle_gamma                94.426(4)
_cell_formula_units_Z            2
_cell_length_a                   12.7714(17)
_cell_length_b                   13.5757(17)
_cell_length_c                   14.5009(19)
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.42
_cell_measurement_theta_min      2.39
_cell_volume                     2322.0(5)
_computing_cell_refinement       'SAINT V8.37a'
_computing_data_collection       'APEX3 2016.9-0'
_computing_data_reduction        'SAINT V8.37a'
_computing_molecular_graphics    DIAMOND
_computing_publication_material  SHELXL-2019/2
_computing_structure_refinement  SHELXL-2018/3
_computing_structure_solution    'SHELXT 2014/5'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 QUEST '
_diffrn_measurement_method       'ω / φ scans'
_diffrn_radiation_monochromator  'Multi-layer X-ray mirror'
_diffrn_radiation_source         'Sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            59622
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         3.521
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_T_max  0.9969
_exptl_absorpt_correction_T_min  0.9548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
  SADABS-2016/2
  Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
  J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.224
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         8466
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1334
_refine_ls_R_factor_gt           0.0857
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1203P)²+5.4933P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2240
_refine_ls_wR_factor_ref         0.2585
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5411
_reflns_number_total             8466
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ob01985c2.cif
_cod_data_source_block           3c_TFA
_cod_depositor_comments          'Adding full bibliography for 7159788.cif.'
_cod_database_code               7159788
_shelx_shelxl_version_number     2019/3
_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   0.955
_shelx_estimated_absorpt_t_max   0.997
_exptl_absorpt_special_details
;
?
;
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
N1 N 0.3292(3) 0.6607(3) 0.6181(3) 0.0317(8) Uani 1 1 d D . . . .
H1 H 0.389(3) 0.667(4) 0.678(2) 0.048 Uiso 1 1 d D U . . .
N2 N 0.2316(3) 0.5671(3) 0.4569(3) 0.0324(8) Uani 1 1 d . . . . .
N3 N 0.2796(3) 0.4109(2) 0.3911(2) 0.0298(8) Uani 1 1 d . . . . .
N4 N 0.4332(3) 0.3510(3) 0.5008(2) 0.0289(8) Uani 1 1 d . . . . .
N5 N 0.4719(3) 0.4824(3) 0.6326(3) 0.0299(8) Uani 1 1 d D . . . .
H5 H 0.500(4) 0.518(3) 0.6997(13) 0.045 Uiso 1 1 d D U . . .
N6 N 0.5758(3) 0.3464(3) 0.6500(3) 0.0400(9) Uani 1 1 d D . . . .
H6X H 0.588(4) 0.351(3) 0.7185(12) 0.060 Uiso 1 1 d D U . . .
H6Y H 0.584(5) 0.2812(19) 0.620(3) 0.070(18) Uiso 1 1 d D . . . .
N7 N 0.3046(3) 0.1646(3) 0.5955(3) 0.0308(8) Uani 1 1 d D . . . .
H7 H 0.355(3) 0.158(4) 0.6570(19) 0.046 Uiso 1 1 d D U . . .
N8 N 0.2267(3) 0.0985(3) 0.4223(3) 0.0323(8) Uani 1 1 d . . . . .
N9 N 0.2725(3) -0.0545(3) 0.3464(2) 0.0304(8) Uani 1 1 d . . . . .
N10 N 0.4008(3) -0.1398(2) 0.4572(2) 0.0282(7) Uani 1 1 d . . . . .
N11 N 0.4238(3) -0.0238(3) 0.5987(2) 0.0285(8) Uani 1 1 d D . . . .
H11 H 0.447(4) 0.008(3) 0.6672(11) 0.043 Uiso 1 1 d D U . . .
N12 N 0.5225(3) -0.1633(3) 0.6102(3) 0.0322(8) Uani 1 1 d D . . . .
H12X H 0.567(3) -0.141(3) 0.6780(12) 0.048 Uiso 1 1 d D U . . .
H12Y H 0.543(4) -0.224(2) 0.581(3) 0.048 Uiso 1 1 d D U . . .
C1 C 0.0910(5) 0.9991(4) 0.6522(5) 0.0566(14) Uani 1 1 d . . . . .
H1A H 0.098744 1.022882 0.722357 0.085 Uiso 1 1 calc R U . . .
H1B H 0.012049 0.978193 0.612656 0.085 Uiso 1 1 calc R U . . .
H1C H 0.121631 1.054037 0.628450 0.085 Uiso 1 1 calc R U . . .
C2 C 0.1536(4) 0.9105(3) 0.6416(4) 0.0413(11) Uani 1 1 d . . . . .
C3 C 0.1431(4) 0.8533(3) 0.5491(4) 0.0393(11) Uani 1 1 d . . . . .
H3 H 0.096274 0.871622 0.491570 0.047 Uiso 1 1 calc R U . . .
C4 C 0.1982(3) 0.7699(3) 0.5364(3) 0.0338(10) Uani 1 1 d . . . . .
H4 H 0.188981 0.732227 0.471616 0.041 Uiso 1 1 calc R U . . .
C5 C 0.2669(3) 0.7427(3) 0.6201(3) 0.0299(9) Uani 1 1 d . . . . .
C6 C 0.2796(4) 0.8000(3) 0.7138(4) 0.0421(11) Uani 1 1 d . . . . .
H6 H 0.326914 0.782204 0.771511 0.050 Uiso 1 1 calc R U . . .
C7 C 0.2241(4) 0.8823(4) 0.7238(4) 0.0459(12) Uani 1 1 d . . . . .
H7A H 0.234406 0.920698 0.788565 0.055 Uiso 1 1 calc R U . . .
C8 C 0.3153(3) 0.5785(3) 0.5455(3) 0.0275(9) Uani 1 1 d . . . . .
C9 C 0.2177(4) 0.4868(3) 0.3856(3) 0.0331(10) Uani 1 1 d . . . . .
H9 H 0.158758 0.481949 0.324857 0.040 Uiso 1 1 calc R U . . .
C10 C 0.3636(3) 0.4190(3) 0.4789(3) 0.0261(9) Uani 1 1 d . . . . .
C11 C 0.3822(3) 0.5020(3) 0.5565(3) 0.0266(9) Uani 1 1 d . . . . .
C12 C 0.4961(3) 0.3905(3) 0.5963(3) 0.0298(9) Uani 1 1 d . . . . .
C13 C 0.2606(4) 0.3179(3) 0.3109(3) 0.0392(11) Uani 1 1 d . . . . .
H13A H 0.322384 0.320379 0.283446 0.047 Uiso 1 1 calc R U . . .
H13B H 0.262390 0.257665 0.340615 0.047 Uiso 1 1 calc R U . . .
C14 C 0.1526(4) 0.3060(3) 0.2278(3) 0.0337(10) Uani 1 1 d . . . . .
C15 C 0.1496(4) 0.3250(4) 0.1368(3) 0.0434(11) Uani 1 1 d . . . . .
H15 H 0.216994 0.346918 0.126910 0.052 Uiso 1 1 calc R U . . .
C16 C 0.0493(5) 0.3122(4) 0.0598(4) 0.0572(14) Uani 1 1 d . . . . .
H16 H 0.048372 0.324698 -0.002829 0.069 Uiso 1 1 calc R U . . .
C17 C -0.0480(5) 0.2820(4) 0.0732(4) 0.0593(15) Uani 1 1 d . . . . .
H17 H -0.116682 0.274273 0.020282 0.071 Uiso 1 1 calc R U . . .
C18 C -0.0470(5) 0.2627(4) 0.1630(4) 0.0590(15) Uani 1 1 d . . . . .
H18 H -0.114993 0.241568 0.172274 0.071 Uiso 1 1 calc R U . . .
C19 C 0.0528(4) 0.2738(4) 0.2400(4) 0.0489(12) Uani 1 1 d . . . . .
H19 H 0.053184 0.259398 0.301715 0.059 Uiso 1 1 calc R U . . .
C20 C 0.0979(4) 0.5215(4) 0.6456(4) 0.0448(12) Uani 1 1 d . . . . .
H20A H 0.124256 0.555371 0.716198 0.067 Uiso 1 1 calc R U . . .
H20B H 0.016841 0.502730 0.622501 0.067 Uiso 1 1 calc R U . . .
H20C H 0.117533 0.567559 0.606876 0.067 Uiso 1 1 calc R U . . .
C21 C 0.1521(4) 0.4276(3) 0.6319(3) 0.0335(10) Uani 1 1 d . . . . .
C22 C 0.1001(4) 0.3468(3) 0.5511(3) 0.0379(10) Uani 1 1 d . . . . .
H22 H 0.029939 0.351650 0.505044 0.045 Uiso 1 1 calc R U . . .
C23 C 0.1478(4) 0.2595(3) 0.5359(3) 0.0348(10) Uani 1 1 d . . . . .
H23 H 0.110467 0.205398 0.480364 0.042 Uiso 1 1 calc R U . . .
C24 C 0.2510(3) 0.2517(3) 0.6029(3) 0.0292(9) Uani 1 1 d . . . . .
C25 C 0.3027(4) 0.3311(3) 0.6842(3) 0.0321(9) Uani 1 1 d . . . . .
H25 H 0.372591 0.326389 0.730771 0.039 Uiso 1 1 calc R U . . .
C26 C 0.2532(4) 0.4173(3) 0.6980(3) 0.0337(10) Uani 1 1 d . . . . .
H26 H 0.289689 0.470724 0.754372 0.040 Uiso 1 1 calc R U . . .
C27 C 0.2938(3) 0.0917(3) 0.5145(3) 0.0284(9) Uani 1 1 d . . . . .
C28 C 0.2201(4) 0.0286(3) 0.3449(3) 0.0323(9) Uani 1 1 d . . . . .
H28 H 0.174422 0.036624 0.281728 0.039 Uiso 1 1 calc R U . . .
C29 C 0.3394(3) -0.0650(3) 0.4372(3) 0.0281(9) Uani 1 1 d . . . . .
C30 C 0.3499(3) 0.0086(3) 0.5212(3) 0.0279(9) Uani 1 1 d . . . . .
C31 C 0.4522(3) -0.1116(3) 0.5574(3) 0.0288(9) Uani 1 1 d . . . . .
C32 C 0.2558(4) -0.1310(3) 0.2547(3) 0.0344(10) Uani 1 1 d . . . . .
H32A H 0.327409 -0.156028 0.257978 0.041 Uiso 1 1 calc R U . . .
H32B H 0.233678 -0.098521 0.197040 0.041 Uiso 1 1 calc R U . . .
C33 C 0.1685(4) -0.2198(3) 0.2382(3) 0.0351(10) Uani 1 1 d . . . . .
C34 C 0.1780(5) -0.3133(4) 0.1871(4) 0.0499(13) Uani 1 1 d . . . . .
H34 H 0.240398 -0.321660 0.165547 0.060 Uiso 1 1 calc R U . . .
C35 C 0.0950(6) -0.3957(4) 0.1673(4) 0.070(2) Uani 1 1 d . . . . .
H35 H 0.101655 -0.460296 0.132941 0.085 Uiso 1 1 calc R U . . .
C36 C 0.0044(6) -0.3834(5) 0.1971(5) 0.074(2) Uani 1 1 d . . . . .
H36 H -0.051909 -0.439380 0.182940 0.088 Uiso 1 1 calc R U . . .
C37 C -0.0052(5) -0.2915(5) 0.2469(4) 0.0683(17) Uani 1 1 d . . . . .
H37 H -0.067860 -0.283318 0.268074 0.082 Uiso 1 1 calc R U . . .
C38 C 0.0756(4) -0.2105(4) 0.2666(4) 0.0496(12) Uani 1 1 d . . . . .
H38 H 0.067343 -0.146263 0.300564 0.060 Uiso 1 1 calc R U . . .
S1 S 0.44039(13) 0.10417(10) 0.86525(10) 0.0568(4) Uani 1 1 d . . . . .
O5 O 0.4625(3) 0.1123(3) 0.7692(2) 0.0547(9) Uani 1 1 d . . . . .
C43 C 0.5666(6) 0.1579(6) 0.9613(5) 0.086(2) Uani 1 1 d . . . . .
H43A H 0.623884 0.114695 0.957849 0.129 Uiso 1 1 calc R U . . .
H43B H 0.555655 0.163556 1.025901 0.129 Uiso 1 1 calc R U . . .
H43C H 0.590442 0.225383 0.953555 0.129 Uiso 1 1 calc R U . . .
C44 C 0.3637(7) 0.2030(6) 0.8849(5) 0.086(2) Uani 1 1 d . . . . .
H44A H 0.405139 0.267202 0.885764 0.128 Uiso 1 1 calc R U . . .
H44B H 0.351413 0.206758 0.948773 0.128 Uiso 1 1 calc R U . . .
H44C H 0.291653 0.190272 0.831087 0.128 Uiso 1 1 calc R U . . .
C39 C 0.3306(5) 0.5034(4) 0.0002(4) 0.0586(14) Uani 1 1 d D . . . .
C40 C 0.3909(4) 0.5377(4) 0.1104(4) 0.0446(12) Uani 1 1 d . . . . .
O1 O 0.4135(4) 0.6307(3) 0.1421(3) 0.0623(10) Uani 1 1 d . . . . .
O2 O 0.4089(4) 0.4717(3) 0.1586(3) 0.0668(11) Uani 1 1 d . . . . .
F1 F 0.2678(7) 0.5633(6) -0.0435(6) 0.090(3) Uiso 0.482(9) 1 d D . P . .
F2 F 0.2667(7) 0.4110(5) -0.0286(6) 0.080(3) Uiso 0.482(9) 1 d D . P . .
F3 F 0.4012(7) 0.4836(7) -0.0519(7) 0.111(4) Uiso 0.482(9) 1 d D . P . .
F1' F 0.2223(6) 0.5101(7) -0.0175(7) 0.110(3) Uiso 0.518(9) 1 d D . P . .
F2' F 0.3403(8) 0.4133(5) -0.0392(7) 0.107(3) Uiso 0.518(9) 1 d D . P . .
F3' F 0.3600(7) 0.5640(6) -0.0536(6) 0.096(3) Uiso 0.518(9) 1 d D . P . .
C41 C 0.1950(5) 0.0436(4) 0.0379(3) 0.0582(15) Uani 1 1 d D . . . .
C42 C 0.3076(4) 0.0908(4) 0.1157(4) 0.0438(11) Uani 1 1 d . . . . .
O3 O 0.3756(4) 0.1303(4) 0.0848(3) 0.0825(14) Uani 1 1 d . . . . .
O4 O 0.3194(3) 0.0807(3) 0.1997(3) 0.0624(11) Uani 1 1 d . . . . .
F4 F 0.1115(5) 0.0557(6) 0.0772(5) 0.073(2) Uiso 0.548(12) 1 d D . P . .
F5 F 0.1686(8) 0.0798(7) -0.0424(6) 0.097(3) Uiso 0.548(12) 1 d D . P . .
F6 F 0.1865(6) -0.0559(5) 0.0119(6) 0.085(3) Uiso 0.548(12) 1 d D . P . .
F4' F 0.1222(8) 0.0010(9) 0.0693(7) 0.094(4) Uiso 0.452(12) 1 d D . P . .
F5' F 0.1457(7) 0.1059(6) -0.0180(7) 0.073(3) Uiso 0.452(12) 1 d D . P . .
F6' F 0.2108(7) -0.0331(6) -0.0292(7) 0.082(3) Uiso 0.452(12) 1 d D . P . .
O1W O 0.4983(4) 0.3075(3) 0.1994(3) 0.0743(13) Uani 1 1 d D . . . .
H1X H 0.461(5) 0.2417(19) 0.164(4) 0.111 Uiso 1 1 d D U . . .
H1Y H 0.467(5) 0.356(3) 0.164(4) 0.111 Uiso 1 1 d D U . . .
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'
S S 0.1246 0.1234 '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
C8 N1 C5 130.0(4) . . ?
C8 N1 H1 118(3) . . ?
C5 N1 H1 113(3) . . ?
C9 N2 C8 119.7(4) . . ?
C9 N3 C10 116.3(3) . . ?
C9 N3 C13 125.4(3) . . ?
C10 N3 C13 118.2(3) . . ?
C10 N4 C12 103.4(3) . . ?
C12 N5 C11 106.2(3) . . ?
C12 N5 H5 126(3) . . ?
C11 N5 H5 127(3) . . ?
C12 N6 H6X 121(3) . . ?
C12 N6 H6Y 117(3) . . ?
H6X N6 H6Y 110.5(16) . . ?
C27 N7 C24 129.4(3) . . ?
C27 N7 H7 117(3) . . ?
C24 N7 H7 114(3) . . ?
C28 N8 C27 119.2(4) . . ?
C28 N9 C29 116.8(3) . . ?
C28 N9 C32 121.5(3) . . ?
C29 N9 C32 121.7(3) . . ?
C29 N10 C31 102.9(3) . . ?
C31 N11 C30 106.6(3) . . ?
C31 N11 H11 127(3) . . ?
C30 N11 H11 126(3) . . ?
C31 N12 H12X 126(2) . . ?
C31 N12 H12Y 123(2) . . ?
H12X N12 H12Y 110.7(16) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C7 116.8(4) . . ?
C3 C2 C1 121.3(5) . . ?
C7 C2 C1 121.9(5) . . ?
C2 C3 C4 122.9(4) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C5 C4 C3 118.8(4) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 119.2(4) . . ?
C4 C5 N1 124.8(4) . . ?
C6 C5 N1 116.1(4) . . ?
C7 C6 C5 120.6(4) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C2 121.6(4) . . ?
C6 C7 H7A 119.2 . . ?
C2 C7 H7A 119.2 . . ?
N1 C8 N2 119.5(4) . . ?
N1 C8 C11 123.0(4) . . ?
N2 C8 C11 117.5(4) . . ?
N2 C9 N3 125.8(4) . . ?
N2 C9 H9 117.1 . . ?
N3 C9 H9 117.1 . . ?
N4 C10 N3 126.0(4) . . ?
N4 C10 C11 113.6(3) . . ?
N3 C10 C11 120.5(3) . . ?
C10 C11 C8 120.3(4) . . ?
C10 C11 N5 103.7(3) . . ?
C8 C11 N5 136.0(4) . . ?
N6 C12 N4 124.3(4) . . ?
N6 C12 N5 122.6(4) . . ?
N4 C12 N5 113.1(3) . . ?
C14 C13 N3 113.5(3) . . ?
C14 C13 H13A 108.9 . . ?
N3 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
N3 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C15 C14 C19 118.4(4) . . ?
C15 C14 C13 121.0(4) . . ?
C19 C14 C13 120.6(4) . . ?
C14 C15 C16 120.5(5) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 120.4(5) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.1(5) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 120.0(5) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C14 120.6(5) . . ?
C18 C19 H19 119.7 . . ?
C14 C19 H19 119.7 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 117.5(4) . . ?
C26 C21 C20 122.1(4) . . ?
C22 C21 C20 120.4(4) . . ?
C23 C22 C21 121.9(4) . . ?
C23 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
C22 C23 C24 119.5(4) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C25 C24 C23 119.0(4) . . ?
C25 C24 N7 117.3(4) . . ?
C23 C24 N7 123.6(4) . . ?
C26 C25 C24 120.4(4) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C21 C26 C25 121.7(4) . . ?
C21 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
N7 C27 N8 120.4(4) . . ?
N7 C27 C30 121.8(4) . . ?
N8 C27 C30 117.7(4) . . ?
N8 C28 N9 125.9(4) . . ?
N8 C28 H28 117.0 . . ?
N9 C28 H28 117.0 . . ?
N10 C29 N9 127.6(4) . . ?
N10 C29 C30 113.4(4) . . ?
N9 C29 C30 119.0(4) . . ?
C27 C30 N11 134.5(4) . . ?
C27 C30 C29 121.3(4) . . ?
N11 C30 C29 104.2(3) . . ?
N12 C31 N10 124.1(4) . . ?
N12 C31 N11 123.0(4) . . ?
N10 C31 N11 112.9(3) . . ?
N9 C32 C33 113.2(3) . . ?
N9 C32 H32A 108.9 . . ?
C33 C32 H32A 108.9 . . ?
N9 C32 H32B 108.9 . . ?
C33 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C38 C33 C34 118.4(5) . . ?
C38 C33 C32 122.7(4) . . ?
C34 C33 C32 118.8(4) . . ?
C33 C34 C35 119.5(6) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C36 C35 C34 120.3(6) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 C35 120.2(6) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C38 119.9(6) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C33 121.7(6) . . ?
C37 C38 H38 119.2 . . ?
C33 C38 H38 119.2 . . ?
O5 S1 C44 104.3(3) . . ?
O5 S1 C43 104.9(3) . . ?
C44 S1 C43 97.7(4) . . ?
S1 C43 H43A 109.5 . . ?
S1 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
S1 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
S1 C44 H44A 109.5 . . ?
S1 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
S1 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
F2' C39 F1 126.6(7) . . ?
F2' C39 F1' 108.8(6) . . ?
F1 C39 F1' 48.5(5) . . ?
F2' C39 F3' 106.0(6) . . ?
F1 C39 F3' 55.7(5) . . ?
F1' C39 F3' 103.4(6) . . ?
F2' C39 F3 56.9(5) . . ?
F1 C39 F3 105.3(6) . . ?
F1' C39 F3 138.8(7) . . ?
F3' C39 F3 55.1(5) . . ?
F2' C39 F2 44.2(4) . . ?
F1 C39 F2 105.7(6) . . ?
F1' C39 F2 67.6(5) . . ?
F3' C39 F2 130.8(6) . . ?
F3 C39 F2 98.8(5) . . ?
F2' C39 C40 115.6(6) . . ?
F1 C39 C40 117.6(6) . . ?
F1' C39 C40 108.5(6) . . ?
F3' C39 C40 113.7(6) . . ?
F3 C39 C40 112.4(6) . . ?
F2 C39 C40 115.0(5) . . ?
O2 C40 O1 127.7(5) . . ?
O2 C40 C39 117.1(5) . . ?
O1 C40 C39 115.2(5) . . ?
F1' F1 F3' 130.4(7) . . ?
F1' F1 C39 67.8(5) . . ?
F3' F1 C39 64.0(5) . . ?
F2' F2 C39 63.8(5) . . ?
F2' F2 F1' 115.7(6) . . ?
C39 F2 F1' 55.5(4) . . ?
F3' F3 F2' 113.5(6) . . ?
F3' F3 C39 61.8(4) . . ?
F2' F3 C39 58.6(4) . . ?
F1 F1' C39 63.7(5) . . ?
F1 F1' F2 109.0(6) . . ?
C39 F1' F2 56.9(4) . . ?
F2 F2' F3 131.8(8) . . ?
F2 F2' C39 71.9(6) . . ?
F3 F2' C39 64.5(5) . . ?
F1 F3' F3 116.7(6) . . ?
F1 F3' C39 60.3(4) . . ?
F3 F3' C39 63.2(4) . . ?
F4' C41 F5 123.6(7) . . ?
F4' C41 F6 70.0(5) . . ?
F5 C41 F6 108.7(6) . . ?
F4' C41 F5' 108.3(6) . . ?
F5 C41 F5' 26.7(5) . . ?
F6 C41 F5' 127.4(6) . . ?
F4' C41 F6' 103.9(6) . . ?
F5 C41 F6' 78.4(5) . . ?
F6 C41 F6' 36.8(4) . . ?
F5' C41 F6' 103.5(5) . . ?
F4' C41 F4 33.0(5) . . ?
F5 C41 F4 107.1(6) . . ?
F6 C41 F4 102.3(5) . . ?
F5' C41 F4 83.6(5) . . ?
F6' C41 F4 132.4(6) . . ?
F4' C41 C42 116.9(6) . . ?
F5 C41 C42 115.0(6) . . ?
F6 C41 C42 112.1(5) . . ?
F5' C41 C42 114.1(5) . . ?
F6' C41 C42 108.8(5) . . ?
F4 C41 C42 110.6(5) . . ?
O4 C42 O3 128.5(5) . . ?
O4 C42 C41 115.4(4) . . ?
O3 C42 C41 116.0(4) . . ?
F4' F4 C41 68.6(6) . . ?
F5' F5 C41 79.6(9) . . ?
F5' F5 F6' 128.4(10) . . ?
C41 F5 F6' 52.3(4) . . ?
F6' F6 C41 74.3(6) . . ?
F6' F6 F4' 123.8(8) . . ?
C41 F6 F4' 54.3(4) . . ?
F4 F4' C41 78.4(7) . . ?
F4 F4' F6 132.6(9) . . ?
C41 F4' F6 55.7(4) . . ?
F5 F5' C41 73.8(9) . . ?
F6 F6' C41 68.9(6) . . ?
F6 F6' F5 110.2(7) . . ?
C41 F6' F5 49.3(3) . . ?
H1X O1W H1Y 109.5(16) . . ?
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 C8 1.344(5) . ?
N1 C5 1.419(5) . ?
N1 H1 0.948(10) . ?
N2 C9 1.315(5) . ?
N2 C8 1.363(5) . ?
N3 C9 1.345(5) . ?
N3 C10 1.362(5) . ?
N3 C13 1.497(5) . ?
N4 C10 1.342(5) . ?
N4 C12 1.346(5) . ?
N5 C12 1.360(5) . ?
N5 C11 1.401(5) . ?
N5 H5 0.945(10) . ?
N6 C12 1.331(5) . ?
N6 H6X 0.945(10) . ?
N6 H6Y 0.945(10) . ?
N7 C27 1.352(5) . ?
N7 C24 1.416(5) . ?
N7 H7 0.948(10) . ?
N8 C28 1.306(5) . ?
N8 C27 1.368(5) . ?
N9 C28 1.355(5) . ?
N9 C29 1.366(5) . ?
N9 C32 1.474(5) . ?
N10 C29 1.348(5) . ?
N10 C31 1.360(5) . ?
N11 C31 1.361(5) . ?
N11 C30 1.387(5) . ?
N11 H11 0.948(10) . ?
N12 C31 1.323(5) . ?
N12 H12X 0.946(10) . ?
N12 H12Y 0.945(10) . ?
C1 C2 1.505(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.383(7) . ?
C2 C7 1.388(7) . ?
C3 C4 1.392(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(6) . ?
C6 C7 1.378(6) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C11 1.395(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(6) . ?
C13 C14 1.494(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.380(6) . ?
C14 C19 1.389(7) . ?
C15 C16 1.384(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.362(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.371(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(7) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.508(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.381(6) . ?
C21 C22 1.395(6) . ?
C22 C23 1.387(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.397(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(6) . ?
C25 C26 1.384(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C30 1.385(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(6) . ?
C32 C33 1.508(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C38 1.380(7) . ?
C33 C34 1.381(7) . ?
C34 C35 1.402(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.367(10) . ?
C35 H35 0.9500 . ?
C36 C37 1.357(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.372(8) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
S1 O5 1.527(4) . ?
S1 C44 1.755(7) . ?
S1 C43 1.763(7) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C39 F2' 1.285(7) . ?
C39 F1 1.296(7) . ?
C39 F1' 1.338(7) . ?
C39 F3' 1.341(7) . ?
C39 F3 1.359(7) . ?
C39 F2 1.360(7) . ?
C39 C40 1.504(7) . ?
C40 O2 1.227(6) . ?
C40 O1 1.239(6) . ?
F1 F1' 1.083(10) . ?
F1 F3' 1.232(10) . ?
F2 F2' 0.998(9) . ?
F2 F1' 1.501(10) . ?
F3 F3' 1.248(10) . ?
F3 F2' 1.261(10) . ?
C41 F4' 1.298(7) . ?
C41 F5 1.304(7) . ?
C41 F6 1.321(7) . ?
C41 F5' 1.336(7) . ?
C41 F6' 1.362(7) . ?
C41 F4 1.365(7) . ?
C41 C42 1.525(7) . ?
C42 O4 1.214(6) . ?
C42 O3 1.227(6) . ?
F4 F4' 0.759(10) . ?
F5 F5' 0.609(11) . ?
F5 F6' 1.687(10) . ?
F6 F6' 0.848(9) . ?
F6 F4' 1.502(10) . ?
O1W H1X 0.950(10) . ?
O1W H1Y 0.948(10) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 O1W 0.948(10) 1.851(13) 2.796(5) 174(5) 2_666 yes
N5 H5 O2 0.945(10) 1.99(3) 2.854(5) 150(4) 2_666 yes
N5 H5 O1W 0.945(10) 2.53(3) 3.303(5) 139(4) 2_666 yes
N6 H6X O1 0.945(10) 1.997(14) 2.931(5) 169(5) 2_666 yes
N6 H6Y N10 0.945(10) 2.089(11) 3.033(5) 176(4) 2_656 yes
N7 H7 O5 0.948(10) 2.002(16) 2.933(5) 167(4) . yes
N11 H11 O5 0.948(10) 1.80(2) 2.679(5) 153(4) . yes
N12 H12X O4 0.946(10) 1.895(17) 2.820(5) 165(4) 2_656 yes
N12 H12Y N4 0.945(10) 2.011(12) 2.947(5) 171(3) 2_656 yes
O1W H1X O3 0.950(10) 1.764(17) 2.706(6) 170(6) . yes
O1W H1Y O2 0.948(10) 1.79(3) 2.661(6) 152(6) . yes
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
C7 C2 C3 C4 1.0(7) . . . . ?
C1 C2 C3 C4 -179.0(4) . . . . ?
C2 C3 C4 C5 -0.1(7) . . . . ?
C3 C4 C5 C6 -0.7(6) . . . . ?
C3 C4 C5 N1 -179.0(4) . . . . ?
C8 N1 C5 C4 -20.4(7) . . . . ?
C8 N1 C5 C6 161.2(4) . . . . ?
C4 C5 C6 C7 0.5(7) . . . . ?
N1 C5 C6 C7 179.0(4) . . . . ?
C5 C6 C7 C2 0.5(7) . . . . ?
C3 C2 C7 C6 -1.2(7) . . . . ?
C1 C2 C7 C6 178.8(5) . . . . ?
C5 N1 C8 N2 1.4(6) . . . . ?
C5 N1 C8 C11 -177.8(4) . . . . ?
C9 N2 C8 N1 179.9(4) . . . . ?
C9 N2 C8 C11 -0.9(6) . . . . ?
C8 N2 C9 N3 0.5(6) . . . . ?
C10 N3 C9 N2 0.1(6) . . . . ?
C13 N3 C9 N2 177.6(4) . . . . ?
C12 N4 C10 N3 -177.0(4) . . . . ?
C12 N4 C10 C11 1.7(4) . . . . ?
C9 N3 C10 N4 178.3(4) . . . . ?
C13 N3 C10 N4 0.7(6) . . . . ?
C9 N3 C10 C11 -0.3(5) . . . . ?
C13 N3 C10 C11 -178.0(4) . . . . ?
N4 C10 C11 C8 -178.9(3) . . . . ?
N3 C10 C11 C8 -0.1(6) . . . . ?
N4 C10 C11 N5 0.1(4) . . . . ?
N3 C10 C11 N5 178.9(3) . . . . ?
N1 C8 C11 C10 179.9(4) . . . . ?
N2 C8 C11 C10 0.7(6) . . . . ?
N1 C8 C11 N5 1.2(7) . . . . ?
N2 C8 C11 N5 -178.0(4) . . . . ?
C12 N5 C11 C10 -1.9(4) . . . . ?
C12 N5 C11 C8 176.9(4) . . . . ?
C10 N4 C12 N6 178.4(4) . . . . ?
C10 N4 C12 N5 -3.1(4) . . . . ?
C11 N5 C12 N6 -178.2(4) . . . . ?
C11 N5 C12 N4 3.2(5) . . . . ?
C9 N3 C13 C14 -10.2(6) . . . . ?
C10 N3 C13 C14 167.2(4) . . . . ?
N3 C13 C14 C15 105.4(5) . . . . ?
N3 C13 C14 C19 -75.8(5) . . . . ?
C19 C14 C15 C16 0.1(7) . . . . ?
C13 C14 C15 C16 179.0(4) . . . . ?
C14 C15 C16 C17 0.8(8) . . . . ?
C15 C16 C17 C18 -0.8(9) . . . . ?
C16 C17 C18 C19 0.0(9) . . . . ?
C17 C18 C19 C14 0.9(8) . . . . ?
C15 C14 C19 C18 -1.0(7) . . . . ?
C13 C14 C19 C18 -179.9(5) . . . . ?
C26 C21 C22 C23 -0.9(6) . . . . ?
C20 C21 C22 C23 179.7(4) . . . . ?
C21 C22 C23 C24 -0.2(7) . . . . ?
C22 C23 C24 C25 1.0(6) . . . . ?
C22 C23 C24 N7 177.9(4) . . . . ?
C27 N7 C24 C25 -157.9(4) . . . . ?
C27 N7 C24 C23 25.1(6) . . . . ?
C23 C24 C25 C26 -0.7(6) . . . . ?
N7 C24 C25 C26 -177.8(4) . . . . ?
C22 C21 C26 C25 1.2(6) . . . . ?
C20 C21 C26 C25 -179.4(4) . . . . ?
C24 C25 C26 C21 -0.4(6) . . . . ?
C24 N7 C27 N8 3.0(6) . . . . ?
C24 N7 C27 C30 -177.4(4) . . . . ?
C28 N8 C27 N7 178.2(4) . . . . ?
C28 N8 C27 C30 -1.5(6) . . . . ?
C27 N8 C28 N9 1.7(6) . . . . ?
C29 N9 C28 N8 -0.9(6) . . . . ?
C32 N9 C28 N8 177.6(4) . . . . ?
C31 N10 C29 N9 178.5(4) . . . . ?
C31 N10 C29 C30 -0.3(4) . . . . ?
C28 N9 C29 N10 -178.9(4) . . . . ?
C32 N9 C29 N10 2.6(6) . . . . ?
C28 N9 C29 C30 -0.1(5) . . . . ?
C32 N9 C29 C30 -178.6(4) . . . . ?
N7 C27 C30 N11 -0.2(7) . . . . ?
N8 C27 C30 N11 179.4(4) . . . . ?
N7 C27 C30 C29 -179.1(4) . . . . ?
N8 C27 C30 C29 0.6(6) . . . . ?
C31 N11 C30 C27 -178.7(4) . . . . ?
C31 N11 C30 C29 0.3(4) . . . . ?
N10 C29 C30 C27 179.2(4) . . . . ?
N9 C29 C30 C27 0.2(6) . . . . ?
N10 C29 C30 N11 0.0(4) . . . . ?
N9 C29 C30 N11 -178.9(3) . . . . ?
C29 N10 C31 N12 -179.5(4) . . . . ?
C29 N10 C31 N11 0.5(4) . . . . ?
C30 N11 C31 N12 179.5(4) . . . . ?
C30 N11 C31 N10 -0.5(4) . . . . ?
C28 N9 C32 C33 -95.9(5) . . . . ?
C29 N9 C32 C33 82.5(5) . . . . ?
N9 C32 C33 C38 33.6(6) . . . . ?
N9 C32 C33 C34 -150.6(4) . . . . ?
C38 C33 C34 C35 -1.2(7) . . . . ?
C32 C33 C34 C35 -177.2(4) . . . . ?
C33 C34 C35 C36 0.9(8) . . . . ?
C34 C35 C36 C37 -0.5(8) . . . . ?
C35 C36 C37 C38 0.6(9) . . . . ?
C36 C37 C38 C33 -1.0(9) . . . . ?
C34 C33 C38 C37 1.3(7) . . . . ?
C32 C33 C38 C37 177.1(5) . . . . ?
F2' C39 C40 O2 -25.4(8) . . . . ?
F1 C39 C40 O2 149.3(6) . . . . ?
F1' C39 C40 O2 97.1(6) . . . . ?
F3' C39 C40 O2 -148.5(6) . . . . ?
F3 C39 C40 O2 -88.2(7) . . . . ?
F2 C39 C40 O2 23.8(7) . . . . ?
F2' C39 C40 O1 156.8(6) . . . . ?
F1 C39 C40 O1 -28.5(8) . . . . ?
F1' C39 C40 O1 -80.7(7) . . . . ?
F3' C39 C40 O1 33.7(7) . . . . ?
F3 C39 C40 O1 94.0(7) . . . . ?
F2 C39 C40 O1 -154.0(6) . . . . ?
F2' C39 F1 F1' 83.1(9) . . . . ?
F3' C39 F1 F1' 167.9(10) . . . . ?
F3 C39 F1 F1' 143.0(8) . . . . ?
F2 C39 F1 F1' 39.0(8) . . . . ?
C40 C39 F1 F1' -90.9(8) . . . . ?
F2' C39 F1 F3' -84.8(8) . . . . ?
F1' C39 F1 F3' -167.9(10) . . . . ?
F3 C39 F1 F3' -25.0(7) . . . . ?
F2 C39 F1 F3' -129.0(7) . . . . ?
C40 C39 F1 F3' 101.1(7) . . . . ?
F1 C39 F2 F2' 126.7(9) . . . . ?
F1' C39 F2 F2' 157.4(9) . . . . ?
F3' C39 F2 F2' 68.8(10) . . . . ?
F3 C39 F2 F2' 18.0(9) . . . . ?
C40 C39 F2 F2' -101.9(8) . . . . ?
F2' C39 F2 F1' -157.4(9) . . . . ?
F1 C39 F2 F1' -30.7(6) . . . . ?
F3' C39 F2 F1' -88.6(8) . . . . ?
F3 C39 F2 F1' -139.4(7) . . . . ?
C40 C39 F2 F1' 100.7(6) . . . . ?
F2' C39 F3 F3' 149.2(9) . . . . ?
F1 C39 F3 F3' 25.2(7) . . . . ?
F1' C39 F3 F3' 68.4(10) . . . . ?
F2 C39 F3 F3' 134.3(7) . . . . ?
C40 C39 F3 F3' -104.0(7) . . . . ?
F1 C39 F3 F2' -124.0(8) . . . . ?
F1' C39 F3 F2' -80.7(10) . . . . ?
F3' C39 F3 F2' -149.2(9) . . . . ?
F2 C39 F3 F2' -14.9(7) . . . . ?
C40 C39 F3 F2' 106.8(7) . . . . ?
F3' F1 F1' C39 14.3(11) . . . . ?
F3' F1 F1' F2 -21.2(16) . . . . ?
C39 F1 F1' F2 -35.5(7) . . . . ?
F2' C39 F1' F1 -122.6(8) . . . . ?
F3' C39 F1' F1 -10.2(8) . . . . ?
F3 C39 F1' F1 -61.8(11) . . . . ?
F2 C39 F1' F1 -139.1(8) . . . . ?
C40 C39 F1' F1 110.8(7) . . . . ?
F2' C39 F1' F2 16.5(7) . . . . ?
F1 C39 F1' F2 139.1(8) . . . . ?
F3' C39 F1' F2 128.9(6) . . . . ?
F3 C39 F1' F2 77.3(9) . . . . ?
C40 C39 F1' F2 -110.1(6) . . . . ?
F2' F2 F1' F1 15.8(14) . . . . ?
C39 F2 F1' F1 38.4(8) . . . . ?
F2' F2 F1' C39 -22.5(9) . . . . ?
C39 F2 F2' F3 -26.1(12) . . . . ?
F1' F2 F2' F3 -5.5(18) . . . . ?
F1' F2 F2' C39 20.6(8) . . . . ?
F3' F3 F2' F2 -1.9(19) . . . . ?
C39 F3 F2' F2 27.6(13) . . . . ?
F3' F3 F2' C39 -29.5(8) . . . . ?
F1 C39 F2' F2 -73.9(9) . . . . ?
F1' C39 F2' F2 -22.1(9) . . . . ?
F3' C39 F2' F2 -132.7(8) . . . . ?
F3 C39 F2' F2 -158.7(10) . . . . ?
C40 C39 F2' F2 100.3(8) . . . . ?
F1 C39 F2' F3 84.8(8) . . . . ?
F1' C39 F2' F3 136.6(8) . . . . ?
F3' C39 F2' F3 25.9(8) . . . . ?
F2 C39 F2' F3 158.7(10) . . . . ?
C40 C39 F2' F3 -101.1(7) . . . . ?
F1' F1 F3' F3 15.0(18) . . . . ?
C39 F1 F3' F3 29.8(8) . . . . ?
F1' F1 F3' C39 -14.7(12) . . . . ?
F2' F3 F3' F1 -0.4(14) . . . . ?
C39 F3 F3' F1 -28.9(8) . . . . ?
F2' F3 F3' C39 28.5(8) . . . . ?
F2' C39 F3' F1 123.7(8) . . . . ?
F1' C39 F3' F1 9.3(7) . . . . ?
F3 C39 F3' F1 150.2(9) . . . . ?
F2 C39 F3' F1 81.1(8) . . . . ?
C40 C39 F3' F1 -108.2(7) . . . . ?
F2' C39 F3' F3 -26.5(8) . . . . ?
F1 C39 F3' F3 -150.2(9) . . . . ?
F1' C39 F3' F3 -140.9(8) . . . . ?
F2 C39 F3' F3 -69.1(8) . . . . ?
C40 C39 F3' F3 101.6(7) . . . . ?
F4' C41 C42 O4 2.4(9) . . . . ?
F5 C41 C42 O4 159.5(7) . . . . ?
F6 C41 C42 O4 -75.6(7) . . . . ?
F5' C41 C42 O4 130.1(7) . . . . ?
F6' C41 C42 O4 -114.8(7) . . . . ?
F4 C41 C42 O4 38.0(7) . . . . ?
F4' C41 C42 O3 179.7(7) . . . . ?
F5 C41 C42 O3 -23.2(8) . . . . ?
F6 C41 C42 O3 101.7(7) . . . . ?
F5' C41 C42 O3 -52.6(8) . . . . ?
F6' C41 C42 O3 62.5(7) . . . . ?
F4 C41 C42 O3 -144.8(6) . . . . ?
F5 C41 F4 F4' 126.0(11) . . . . ?
F6 C41 F4 F4' 11.7(11) . . . . ?
F5' C41 F4 F4' 138.7(11) . . . . ?
F6' C41 F4 F4' 36.2(13) . . . . ?
C42 C41 F4 F4' -107.9(10) . . . . ?
F4' C41 F5 F5' 61.1(16) . . . . ?
F6 C41 F5 F5' 139.0(14) . . . . ?
F6' C41 F5 F5' 160.2(15) . . . . ?
F4 C41 F5 F5' 29.1(15) . . . . ?
C42 C41 F5 F5' -94.3(14) . . . . ?
F4' C41 F5 F6' -99.1(8) . . . . ?
F6 C41 F5 F6' -21.1(6) . . . . ?
F5' C41 F5 F6' -160.2(15) . . . . ?
F4 C41 F5 F6' -131.0(7) . . . . ?
C42 C41 F5 F6' 105.6(6) . . . . ?
F4' C41 F6 F6' 156.0(10) . . . . ?
F5 C41 F6 F6' 36.1(10) . . . . ?
F5' C41 F6 F6' 57.9(11) . . . . ?
F4 C41 F6 F6' 149.3(9) . . . . ?
C42 C41 F6 F6' -92.2(9) . . . . ?
F5 C41 F6 F4' -119.9(8) . . . . ?
F5' C41 F6 F4' -98.2(8) . . . . ?
F6' C41 F6 F4' -156.0(10) . . . . ?
F4 C41 F6 F4' -6.8(6) . . . . ?
C42 C41 F6 F4' 111.8(6) . . . . ?
C41 F4 F4' F6 -13.7(13) . . . . ?
F5 C41 F4' F4 -68.1(12) . . . . ?
F6 C41 F4' F4 -167.8(11) . . . . ?
F5' C41 F4' F4 -43.7(11) . . . . ?
F6' C41 F4' F4 -153.3(10) . . . . ?
C42 C41 F4' F4 86.8(10) . . . . ?
F5 C41 F4' F6 99.7(7) . . . . ?
F5' C41 F4' F6 124.1(7) . . . . ?
F6' C41 F4' F6 14.5(6) . . . . ?
F4 C41 F4' F6 167.8(11) . . . . ?
C42 C41 F4' F6 -105.4(6) . . . . ?
F6' F6 F4' F4 -12(2) . . . . ?
C41 F6 F4' F4 16.3(15) . . . . ?
F6' F6 F4' C41 -28.1(12) . . . . ?
F6' F5 F5' C41 20.0(14) . . . . ?
F4' C41 F5' F5 -129.9(14) . . . . ?
F6 C41 F5' F5 -51.4(16) . . . . ?
F6' C41 F5' F5 -20.0(15) . . . . ?
F4 C41 F5' F5 -152.1(15) . . . . ?
C42 C41 F5' F5 98.1(14) . . . . ?
F4' F6 F6' C41 23.4(10) . . . . ?
C41 F6 F6' F5 -27.4(7) . . . . ?
F4' F6 F6' F5 -4.0(15) . . . . ?
F4' C41 F6' F6 -23.1(10) . . . . ?
F5 C41 F6' F6 -145.2(10) . . . . ?
F5' C41 F6' F6 -136.2(9) . . . . ?
F4 C41 F6' F6 -42.5(11) . . . . ?
C42 C41 F6' F6 102.0(9) . . . . ?
F4' C41 F6' F5 122.1(8) . . . . ?
F6 C41 F6' F5 145.2(10) . . . . ?
F5' C41 F6' F5 9.0(7) . . . . ?
F4 C41 F6' F5 102.7(8) . . . . ?
C42 C41 F6' F5 -112.7(6) . . . . ?
F5' F5 F6' F6 9(2) . . . . ?
C41 F5 F6' F6 34.5(10) . . . . ?
F5' F5 F6' C41 -25.2(19) . . . . ?
