# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3c_TFA
_database_code_depnum_ccdc_archive 'CCDC 2287378'
loop_
_audit_author_name
_audit_author_address
'Filipe Almeida Paz'
;University of Aveiro CICECO Aveiro Institute of Materials
Portugal
;
_audit_update_record             
;
2023-10-04 deposited with the CCDC.	2024-01-31 downloaded from the CCDC.
;

#=============================================================================
_audit_creation_method           'SHELXL-2019/3, manual editing plus enCIFer'
_audit_creation_date             '4 October 2023'
_shelx_SHELXL_version_number     2019/3
#=============================================================================

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'


#=============================================================================
# CRYSTAL DATA
#=============================================================================

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7714(17)
_cell_length_b                   13.5757(17)
_cell_length_c                   14.5009(19)
_cell_angle_alpha                100.594(4)
_cell_angle_beta                 108.280(4)
_cell_angle_gamma                94.426(4)
_cell_volume                     2322.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9872
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      25.42

_exptl_crystal_description       Needle
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_F_000             1024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.156
_shelx_estimated_absorpt_T_min   0.955
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9548
_exptl_absorpt_correction_T_max  0.9969
_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.
;

#=============================================================================
# EXPERIMENTAL DATA
#============================================================================= 

_exptl_absorpt_special_details   
;
?
;
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Sealed tube'
_diffrn_radiation_monochromator  'Multi-layer X-ray mirror'
_diffrn_measurement_device_type  'Bruker D8 QUEST '
_diffrn_measurement_method       'ω / φ scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            59622
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.521
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             8466
_reflns_number_gt                5411
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 2016.9-0'
_computing_cell_refinement       'SAINT V8.37a'
_computing_data_reduction        'SAINT V8.37a'
_computing_structure_solution    'SHELXT 2014/5'
_computing_structure_refinement  SHELXL-2018/3
_computing_molecular_graphics    DIAMOND
_computing_publication_material  SHELXL-2019/2

#=============================================================================
# REFINEMENT DATA
#=============================================================================

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1203P)²+5.4933P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8466
_refine_ls_number_parameters     655
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.1334
_refine_ls_R_factor_gt           0.0857
_refine_ls_wR_factor_ref         0.2585
_refine_ls_wR_factor_gt          0.2240
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

#=============================================================================
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
#=============================================================================

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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

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

_refine_diff_density_max         1.224
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.085

