# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_pto_d156_2_auto_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2430764'
loop_
_audit_author_name
_audit_author_address
'Bernd M. Schmidt'
;Heinrich Heine University Dusseldorf
Germany
;
_audit_update_record             
;
2025-03-12 deposited with the CCDC.	2025-06-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H66 F24 N6 O6, 4(C H Cl3) [+ solvent]'
_chemical_formula_sum            'C88 H70 Cl12 F24 N6 O6 [+ solvent]'
_chemical_formula_weight         2188.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.9496(4)
_cell_length_b                   15.3777(7)
_cell_length_c                   15.9938(3)
_cell_angle_alpha                101.316(3)
_cell_angle_beta                 99.956(2)
_cell_angle_gamma                112.498(4)
_cell_volume                     2560.83(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    18654
_cell_measurement_theta_min      2.8520
_cell_measurement_theta_max      76.9540

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_F_000             1108
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    3.813
_shelx_estimated_absorpt_T_min   0.341
_shelx_estimated_absorpt_T_max   0.750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.53966
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;CrysAlisPro 1.171.43.98a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46767
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_av_R_equivalents  0.0915
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.930
_diffrn_reflns_theta_max         80.918
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10699
_reflns_number_gt                8494
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1455P)²+3.0073P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     shelxt
_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         10699
_refine_ls_number_parameters     650
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0911
_refine_ls_wR_factor_ref         0.2631
_refine_ls_wR_factor_gt          0.2511
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Cl1 Cl 0.06698(10) 0.68304(8) 0.58133(8) 0.0596(3) Uani 1 1 d . . . . .
Cl2 Cl 0.10643(17) 0.77142(11) 0.76660(8) 0.0793(4) Uani 1 1 d . . . . .
Cl3 Cl -0.04956(13) 0.80957(11) 0.63523(10) 0.0784(4) Uani 1 1 d . . . . .
F1 F -0.0852(3) 0.13975(19) -0.02930(16) 0.0589(6) Uani 1 1 d . . . . .
F2 F -0.2546(3) -0.0108(2) 0.00662(19) 0.0663(7) Uani 1 1 d . . . . .
F3 F 0.0657(3) -0.00732(19) 0.22648(17) 0.0610(6) Uani 1 1 d . . . . .
F4 F 0.2363(2) 0.1400(2) 0.18771(18) 0.0602(6) Uani 1 1 d . . . . .
F5 F 0.1962(2) 0.43773(19) 0.37891(17) 0.0603(6) Uani 1 1 d . . . . .
F6 F 0.2157(3) 0.5325(2) 0.54347(18) 0.0623(6) Uani 1 1 d . . . . .
F7 F 0.6518(2) 0.71118(18) 0.59166(16) 0.0564(6) Uani 1 1 d . . . . .
F8 F 0.6322(2) 0.62039(17) 0.42539(16) 0.0516(5) Uani 1 1 d . . . . .
F9 F 0.1315(3) 0.6769(2) 0.08893(17) 0.0651(7) Uani 1 1 d . . . . .
F10 F 0.0733(3) 0.80730(19) 0.18517(18) 0.0619(6) Uani 1 1 d . . . . .
F11 F -0.0704(3) 0.5958(2) 0.3579(2) 0.0738(8) Uani 1 1 d . . . . .
F12 F -0.0169(3) 0.4624(2) 0.2590(2) 0.0775(8) Uani 1 1 d . . . . .
O1 O 0.1647(3) 0.22024(19) 0.05739(17) 0.0452(6) Uani 1 1 d . . . . .
O2 O 0.4157(3) 0.4815(2) 0.31676(18) 0.0501(6) Uani 1 1 d . . . . .
O3 O 0.0751(4) 0.4975(2) 0.1132(2) 0.0654(9) Uani 1 1 d . . . . .
N1 N -0.2246(4) -0.0356(2) 0.2189(2) 0.0507(8) Uani 1 1 d D . . . .
H1N H -0.243(4) 0.008(3) 0.197(3) 0.061 Uiso 1 1 d D U . . .
N2 N 0.0445(3) 0.8286(3) 0.4191(2) 0.0474(7) Uani 1 1 d . . . . .
H2 H 0.018632 0.818336 0.466057 0.057 Uiso 1 1 calc R U . . .
N3 N 0.3986(3) 0.7553(3) 0.6711(2) 0.0461(7) Uani 1 1 d D . . . .
H3N H 0.3181(17) 0.735(3) 0.650(3) 0.055 Uiso 1 1 d D U . . .
C1 C 0.0790(4) 0.1440(3) 0.0784(2) 0.0407(8) Uani 1 1 d . . . . .
C2 C -0.0477(4) 0.1034(3) 0.0336(2) 0.0435(8) Uani 1 1 d . . . . .
C3 C -0.1321(4) 0.0262(3) 0.0531(2) 0.0467(8) Uani 1 1 d . . . . .
C4 C -0.1006(4) -0.0147(3) 0.1173(2) 0.0456(8) Uani 1 1 d . . . . .
C5 C 0.0270(4) 0.0267(3) 0.1614(3) 0.0460(8) Uani 1 1 d . . . . .
C6 C 0.1147(4) 0.1039(3) 0.1425(2) 0.0450(8) Uani 1 1 d . . . . .
C7 C 0.1897(4) 0.3128(3) 0.1119(2) 0.0426(8) Uani 1 1 d . . . . .
C8 C 0.2889(4) 0.3540(3) 0.1880(2) 0.0434(8) Uani 1 1 d . . . . .
H8 H 0.339288 0.321206 0.202822 0.052 Uiso 1 1 calc R U . . .
C9 C 0.3120(4) 0.4442(3) 0.2415(3) 0.0452(8) Uani 1 1 d . . . . .
C10 C 0.2455(4) 0.4967(3) 0.2209(3) 0.0495(9) Uani 1 1 d . . . . .
H10 H 0.265534 0.560061 0.257907 0.059 Uiso 1 1 calc R U . . .
C11 C 0.1480(4) 0.4524(3) 0.1436(3) 0.0490(9) Uani 1 1 d . . . . .
C12 C 0.1183(4) 0.3606(3) 0.0879(2) 0.0464(8) Uani 1 1 d . . . . .
H12 H 0.051108 0.331858 0.034982 0.056 Uiso 1 1 calc R U . . .
C13 C -0.1969(4) -0.0899(3) 0.1456(3) 0.0509(9) Uani 1 1 d D . . . .
H13A H -0.274098 -0.129469 0.095921 0.061 Uiso 1 1 calc R U . . .
H13B H -0.163640 -0.134528 0.165333 0.061 Uiso 1 1 calc R U . . .
C14 C -0.3254(4) -0.0935(3) 0.2525(3) 0.0459(8) Uani 1 1 d D . . . .
H14A H -0.305768 -0.143606 0.273919 0.055 Uiso 1 1 calc R U . . .
H14B H -0.405961 -0.127395 0.205179 0.055 Uiso 1 1 calc R U . . .
C15 C 0.3350(3) 1.0226(3) 0.6722(2) 0.0394(7) Uani 1 1 d . . . . .
C16 C 0.2583(3) 0.9985(3) 0.5861(2) 0.0390(7) Uani 1 1 d . . . . .
C17 C 0.2573(3) 0.9253(3) 0.5176(2) 0.0381(7) Uani 1 1 d . . . . .
C18 C 0.3276(3) 0.8728(3) 0.5355(2) 0.0373(7) Uani 1 1 d . . . . .
C19 C 0.4040(3) 0.8968(3) 0.6217(2) 0.0397(7) Uani 1 1 d . . . . .
C20 C 0.4068(3) 0.9710(3) 0.6902(2) 0.0411(7) Uani 1 1 d . . . . .
C21 C 0.4132(4) 0.5302(3) 0.3961(2) 0.0421(8) Uani 1 1 d . . . . .
C22 C 0.3090(4) 0.5083(3) 0.4293(3) 0.0444(8) Uani 1 1 d . . . . .
C23 C 0.3200(4) 0.5560(3) 0.5147(3) 0.0452(8) Uani 1 1 d . . . . .
C24 C 0.4343(4) 0.6266(3) 0.5730(3) 0.0452(8) Uani 1 1 d . . . . .
C25 C 0.5361(4) 0.6450(3) 0.5384(3) 0.0450(8) Uani 1 1 d . . . . .
C26 C 0.5284(4) 0.6009(3) 0.4532(2) 0.0423(8) Uani 1 1 d . . . . .
C27 C 0.0584(4) 0.5667(3) 0.1719(3) 0.0500(9) Uani 1 1 d . . . . .
C28 C 0.0824(4) 0.6560(3) 0.1557(3) 0.0487(9) Uani 1 1 d . . . . .
C29 C 0.0516(4) 0.7233(3) 0.2060(3) 0.0463(8) Uani 1 1 d . . . . .
C30 C -0.0013(4) 0.7057(3) 0.2743(2) 0.0450(8) Uani 1 1 d . . . . .
C31 C -0.0206(4) 0.6171(3) 0.2907(3) 0.0519(9) Uani 1 1 d . . . . .
C32 C 0.0081(5) 0.5479(3) 0.2409(3) 0.0555(10) Uani 1 1 d . . . . .
C33 C 0.1741(4) 1.0495(3) 0.5673(3) 0.0459(8) Uani 1 1 d . . . . .
H33A H 0.143458 1.063558 0.619704 0.055 Uiso 1 1 calc R U . . .
H33B H 0.099847 1.004445 0.516856 0.055 Uiso 1 1 calc R U . . .
C34 C 0.2405(4) 1.1453(4) 0.5454(3) 0.0577(10) Uani 1 1 d . . . . .
H34A H 0.269854 1.131846 0.492853 0.087 Uiso 1 1 calc R U . . .
H34B H 0.312721 1.191087 0.595690 0.087 Uiso 1 1 calc R U . . .
H34C H 0.181687 1.174467 0.533535 0.087 Uiso 1 1 calc R U . . .
C35 C 0.1727(3) 0.8976(3) 0.4249(2) 0.0430(8) Uani 1 1 d . . . . .
H35A H 0.171740 0.957393 0.411167 0.052 Uiso 1 1 calc R U . . .
H35B H 0.205815 0.866909 0.381043 0.052 Uiso 1 1 calc R U . . .
C36 C -0.0361(4) 0.7788(3) 0.3293(3) 0.0501(9) Uani 1 1 d . . . . .
H36A H -0.034364 0.828924 0.298409 0.060 Uiso 1 1 calc R U . . .
H36B H -0.123579 0.743647 0.331987 0.060 Uiso 1 1 calc R U . . .
C37 C 0.3197(4) 0.7890(3) 0.4622(2) 0.0428(8) Uani 1 1 d . . . . .
H37A H 0.234419 0.757098 0.420328 0.051 Uiso 1 1 calc R U . . .
H37B H 0.332514 0.739245 0.488541 0.051 Uiso 1 1 calc R U . . .
C38 C 0.4182(4) 0.8244(4) 0.4110(3) 0.0557(10) Uani 1 1 d . . . . .
H38A H 0.407642 0.768591 0.363325 0.084 Uiso 1 1 calc R U . . .
H38B H 0.502952 0.852666 0.451545 0.084 Uiso 1 1 calc R U . . .
H38C H 0.406715 0.874379 0.385531 0.084 Uiso 1 1 calc R U . . .
C39 C 0.4755(4) 0.8375(3) 0.6422(3) 0.0441(8) Uani 1 1 d D . . . .
H39A H 0.497430 0.812102 0.588644 0.053 Uiso 1 1 calc R U . . .
H39B H 0.554680 0.880151 0.689448 0.053 Uiso 1 1 calc R U . . .
C40 C 0.4422(4) 0.6779(3) 0.6660(3) 0.0515(9) Uani 1 1 d D . . . .
H40A H 0.391180 0.628406 0.691977 0.062 Uiso 1 1 calc R U . . .
H40B H 0.530722 0.707101 0.702298 0.062 Uiso 1 1 calc R U . . .
C41 C 0.4881(4) 0.9946(3) 0.7836(3) 0.0509(9) Uani 1 1 d . . . . .
H41A H 0.492542 0.934041 0.792728 0.061 Uiso 1 1 calc R U . . .
H41B H 0.448181 1.017187 0.827111 0.061 Uiso 1 1 calc R U . . .
C42 C 0.6224(5) 1.0743(4) 0.8003(3) 0.0708(14) Uani 1 1 d . . . . .
H42A H 0.661648 1.052904 0.756552 0.106 Uiso 1 1 calc R U . . .
H42B H 0.672175 1.085061 0.860079 0.106 Uiso 1 1 calc R U . . .
H42C H 0.618812 1.135662 0.795071 0.106 Uiso 1 1 calc R U . . .
C43 C 0.0822(4) 0.7863(3) 0.6613(3) 0.0524(9) Uani 1 1 d . . . . .
H43 H 0.157514 0.844518 0.660725 0.063 Uiso 1 1 calc R U . . .
C44 C 0.6228(6) 0.2540(6) 0.1124(5) 0.0902(19) Uani 1 1 d . . . . .
H44 H 0.649774 0.256424 0.175887 0.108 Uiso 1 1 calc R U . A 1
Cl40 Cl 0.4703(3) 0.2525(3) 0.0861(2) 0.0854(8) Uani 0.708(3) 1 d . U P B 1
Cl50 Cl 0.7328(3) 0.3450(3) 0.0880(2) 0.1275(9) Uani 0.708(3) 1 d . U P B 1
Cl60 Cl 0.6020(3) 0.1368(2) 0.03737(18) 0.1106(8) Uani 0.708(3) 1 d . U P B 1
Cl41 Cl 0.4791(8) 0.2129(6) 0.0918(5) 0.0829(14) Uani 0.292(3) 1 d . U P B 2
Cl51 Cl 0.6802(7) 0.4000(6) 0.1493(5) 0.1263(15) Uani 0.292(3) 1 d . U P B 2
Cl61 Cl 0.7112(7) 0.2426(6) 0.0522(5) 0.1125(11) Uani 0.292(3) 1 d . U P B 2


_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
Cl1 C43 1.758(5) . ?
Cl2 C43 1.734(5) . ?
Cl3 C43 1.745(4) . ?
F1 C2 1.335(4) . ?
F2 C3 1.356(5) . ?
F3 C5 1.343(4) . ?
F4 C6 1.343(5) . ?
F5 C22 1.344(4) . ?
F6 C23 1.348(5) . ?
F7 C25 1.359(4) . ?
F8 C26 1.335(5) . ?
F9 C28 1.340(5) . ?
F10 C29 1.337(4) . ?
F11 C31 1.351(5) . ?
F12 C32 1.335(5) . ?
O1 C1 1.375(5) . ?
O1 C7 1.405(4) . ?
O2 C21 1.353(5) . ?
O2 C9 1.408(5) . ?
O3 C27 1.374(5) . ?
O3 C11 1.387(5) . ?
N1 C14 1.457(5) . ?
N1 C13 1.462(5) . ?
N2 C36 1.450(5) . ?
N2 C35 1.467(5) . ?
N3 C39 1.465(5) . ?
N3 C40 1.466(5) . ?
C1 C6 1.383(5) . ?
C1 C2 1.386(6) . ?
C2 C3 1.364(6) . ?
C3 C4 1.376(6) . ?
C4 C5 1.392(6) . ?
C4 C13 1.495(6) . ?
C5 C6 1.378(6) . ?
C7 C12 1.376(5) . ?
C7 C8 1.383(5) . ?
C8 C9 1.375(5) . ?
C9 C10 1.378(6) . ?
C10 C11 1.384(6) . ?
C11 C12 1.388(5) . ?
C14 C15 1.511(5) 2_566 ?
C15 C20 1.404(5) . ?
C15 C16 1.406(5) . ?
C16 C17 1.403(5) . ?
C16 C33 1.520(5) . ?
C17 C18 1.403(5) . ?
C17 C35 1.518(5) . ?
C18 C19 1.406(5) . ?
C18 C37 1.523(5) . ?
C19 C20 1.404(5) . ?
C19 C39 1.510(5) . ?
C20 C41 1.524(5) . ?
C21 C22 1.387(6) . ?
C21 C26 1.393(5) . ?
C22 C23 1.375(6) . ?
C23 C24 1.393(6) . ?
C24 C25 1.377(6) . ?
C24 C40 1.509(6) . ?
C25 C26 1.368(5) . ?
C27 C32 1.372(7) . ?
C27 C28 1.378(6) . ?
C28 C29 1.387(6) . ?
C29 C30 1.374(6) . ?
C30 C31 1.378(6) . ?
C30 C36 1.518(5) . ?
C31 C32 1.388(6) . ?
C33 C34 1.525(6) . ?
C37 C38 1.540(6) . ?
C41 C42 1.538(7) . ?
C44 Cl41 1.533(10) . ?
C44 Cl61 1.582(9) . ?
C44 Cl50 1.680(8) . ?
C44 Cl40 1.788(7) . ?
C44 Cl60 1.859(8) . ?
C44 Cl51 2.005(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C7 112.8(3) . . ?
C21 O2 C9 121.2(3) . . ?
C27 O3 C11 120.2(3) . . ?
C14 N1 C13 116.5(3) . . ?
C36 N2 C35 114.2(3) . . ?
C39 N3 C40 113.5(3) . . ?
O1 C1 C6 122.2(4) . . ?
O1 C1 C2 120.1(3) . . ?
C6 C1 C2 117.7(4) . . ?
F1 C2 C3 120.8(4) . . ?
F1 C2 C1 119.2(4) . . ?
C3 C2 C1 120.0(3) . . ?
F2 C3 C2 117.2(4) . . ?
F2 C3 C4 118.7(4) . . ?
C2 C3 C4 124.1(4) . . ?
C3 C4 C5 115.2(4) . . ?
C3 C4 C13 122.8(4) . . ?
C5 C4 C13 121.7(4) . . ?
F3 C5 C6 118.7(4) . . ?
F3 C5 C4 119.2(4) . . ?
C6 C5 C4 122.0(4) . . ?
F4 C6 C5 118.7(3) . . ?
F4 C6 C1 120.3(4) . . ?
C5 C6 C1 121.0(4) . . ?
C12 C7 C8 122.1(3) . . ?
C12 C7 O1 120.0(3) . . ?
C8 C7 O1 117.9(3) . . ?
C9 C8 C7 117.6(3) . . ?
C8 C9 C10 123.4(4) . . ?
C8 C9 O2 113.9(3) . . ?
C10 C9 O2 122.5(4) . . ?
C9 C10 C11 116.5(4) . . ?
C10 C11 O3 123.0(3) . . ?
C10 C11 C12 122.7(4) . . ?
O3 C11 C12 114.2(3) . . ?
C7 C12 C11 117.6(4) . . ?
N1 C13 C4 106.5(3) . . ?
N1 C14 C15 106.8(3) . 2_566 ?
C20 C15 C16 120.1(3) . . ?
C20 C15 C14 119.9(3) . 2_566 ?
C16 C15 C14 119.4(3) . 2_566 ?
C17 C16 C15 119.8(3) . . ?
C17 C16 C33 119.8(3) . . ?
C15 C16 C33 120.5(3) . . ?
C16 C17 C18 120.2(3) . . ?
C16 C17 C35 120.1(3) . . ?
C18 C17 C35 119.6(3) . . ?
C17 C18 C19 119.9(3) . . ?
C17 C18 C37 120.1(3) . . ?
C19 C18 C37 120.0(3) . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 C39 119.8(3) . . ?
C18 C19 C39 120.0(3) . . ?
C19 C20 C15 120.0(3) . . ?
C19 C20 C41 119.3(3) . . ?
C15 C20 C41 120.7(3) . . ?
O2 C21 C22 125.7(3) . . ?
O2 C21 C26 116.7(3) . . ?
C22 C21 C26 117.2(4) . . ?
F5 C22 C23 119.1(4) . . ?
F5 C22 C21 120.1(3) . . ?
C23 C22 C21 120.8(4) . . ?
F6 C23 C22 118.4(4) . . ?
F6 C23 C24 118.6(4) . . ?
C22 C23 C24 123.0(4) . . ?
C25 C24 C23 114.6(4) . . ?
C25 C24 C40 124.0(4) . . ?
C23 C24 C40 121.3(4) . . ?
F7 C25 C26 117.5(4) . . ?
F7 C25 C24 118.4(3) . . ?
C26 C25 C24 124.1(4) . . ?
F8 C26 C25 120.5(3) . . ?
F8 C26 C21 119.1(3) . . ?
C25 C26 C21 120.3(4) . . ?
C32 C27 O3 123.1(4) . . ?
C32 C27 C28 118.4(4) . . ?
O3 C27 C28 118.2(4) . . ?
F9 C28 C27 120.1(4) . . ?
F9 C28 C29 119.4(4) . . ?
C27 C28 C29 120.4(4) . . ?
F10 C29 C30 120.0(4) . . ?
F10 C29 C28 117.6(4) . . ?
C30 C29 C28 122.4(4) . . ?
C29 C30 C31 115.9(4) . . ?
C29 C30 C36 122.7(4) . . ?
C31 C30 C36 121.4(4) . . ?
F11 C31 C30 119.0(4) . . ?
F11 C31 C32 118.1(4) . . ?
C30 C31 C32 122.9(4) . . ?
F12 C32 C27 120.5(4) . . ?
F12 C32 C31 119.5(4) . . ?
C27 C32 C31 119.9(4) . . ?
C16 C33 C34 113.2(3) . . ?
N2 C35 C17 109.8(3) . . ?
N2 C36 C30 115.3(3) . . ?
C18 C37 C38 112.4(3) . . ?
N3 C39 C19 110.1(3) . . ?
N3 C40 C24 114.0(3) . . ?
C20 C41 C42 112.3(4) . . ?
Cl2 C43 Cl3 110.8(3) . . ?
Cl2 C43 Cl1 111.1(2) . . ?
Cl3 C43 Cl1 110.7(2) . . ?
Cl41 C44 Cl61 131.4(7) . . ?
Cl50 C44 Cl40 113.3(4) . . ?
Cl50 C44 Cl60 106.6(4) . . ?
Cl40 C44 Cl60 104.1(4) . . ?
Cl41 C44 Cl51 103.5(5) . . ?
Cl61 C44 Cl51 101.8(6) . . ?

_refine_diff_density_max         1.043
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.098



