# 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_r20210513b
_audit_block_doi                 10.5517/ccdc.csd.cc27yqmk
_database_code_depnum_ccdc_archive 'CCDC 2084149'
loop_
_audit_author_name
_audit_author_address
'Zhu Yannan'
;Nankai University
China
;
_audit_update_record             
;
2021-05-16 deposited with the CCDC.	2024-01-23 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         ?
_chemical_formula_sum            'C29 H24 F3 N3 O3 S'
_chemical_formula_weight         551.57

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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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                   9.2123(3)
_cell_length_b                   13.9474(6)
_cell_length_c                   20.6800(7)
_cell_angle_alpha                100.472(3)
_cell_angle_beta                 92.038(3)
_cell_angle_gamma                92.699(3)
_cell_volume                     2607.33(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_F_000             1144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.183
_shelx_estimated_absorpt_T_min   0.959
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29273
_diffrn_reflns_av_unetI/netI     0.0756
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.940
_diffrn_reflns_theta_max         31.165
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             15051
_reflns_number_gt                10893
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0876P)²+0.4999P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0083(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         15051
_refine_ls_number_parameters     708
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0624
_refine_ls_wR_factor_ref         0.1799
_refine_ls_wR_factor_gt          0.1567
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_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
S1 S 0.97749(5) 0.09601(3) 0.13778(2) 0.02153(12) Uani 1 1 d . . . . .
F1 F 0.82015(16) 0.31587(10) 0.43909(6) 0.0379(3) Uani 1 1 d . . . . .
F2 F 0.64030(14) 0.36419(9) 0.38570(7) 0.0359(3) Uani 1 1 d . . . . .
F3 F 0.85245(15) 0.43910(8) 0.39076(6) 0.0330(3) Uani 1 1 d . . . . .
O1 O 1.06112(16) 0.16012(11) 0.10504(7) 0.0290(3) Uani 1 1 d . . . . .
O2 O 1.04770(16) 0.02535(10) 0.16886(7) 0.0286(3) Uani 1 1 d . . . . .
O3 O 0.98029(14) 0.27279(9) 0.33413(6) 0.0205(3) Uani 1 1 d . . . . .
N1 N 0.89746(18) 0.16275(11) 0.19865(8) 0.0210(3) Uani 1 1 d . . . . .
H1 H 0.839067 0.124863 0.215301 0.025 Uiso 1 1 d R U . . .
N2 N 0.76912(18) 0.18043(11) 0.32835(8) 0.0215(3) Uani 1 1 d . . . . .
N3 N 0.88315(18) 0.12773(12) 0.34957(8) 0.0213(3) Uani 1 1 d . . . . .
C1 C 0.5359(3) -0.14061(19) -0.05946(13) 0.0436(6) Uani 1 1 d . . . . .
H1A H 0.463352 -0.099573 -0.074693 0.065 Uiso 1 1 calc R U . . .
H1B H 0.486931 -0.190927 -0.039276 0.065 Uiso 1 1 calc R U . . .
H1C H 0.589682 -0.171808 -0.096936 0.065 Uiso 1 1 calc R U . . .
C2 C 0.6406(2) -0.07809(16) -0.00921(11) 0.0302(5) Uani 1 1 d . . . . .
C3 C 0.7305(2) -0.00540(17) -0.02727(10) 0.0303(5) Uani 1 1 d . . . . .
H3 H 0.722695 0.006403 -0.071048 0.036 Uiso 1 1 calc R U . . .
C4 C 0.8313(2) 0.05022(16) 0.01723(10) 0.0268(4) Uani 1 1 d . . . . .
H4 H 0.892259 0.099417 0.004097 0.032 Uiso 1 1 calc R U . . .
C5 C 0.8419(2) 0.03299(14) 0.08155(9) 0.0222(4) Uani 1 1 d . . . . .
C6 C 0.7510(2) -0.03797(16) 0.10099(10) 0.0304(5) Uani 1 1 d . . . . .
H6 H 0.757410 -0.049093 0.144953 0.036 Uiso 1 1 calc R U . . .
C7 C 0.6507(3) -0.09244(16) 0.05545(12) 0.0347(5) Uani 1 1 d . . . . .
H7 H 0.587815 -0.140438 0.068817 0.042 Uiso 1 1 calc R U . . .
C8 C 0.8290(2) 0.25201(13) 0.19790(9) 0.0192(4) Uani 1 1 d . . . . .
C9 C 0.7981(2) 0.28236(15) 0.13852(10) 0.0262(4) Uani 1 1 d . . . . .
H9 H 0.820005 0.242135 0.098225 0.031 Uiso 1 1 calc R U . . .
C10 C 0.7356(2) 0.37093(16) 0.13771(10) 0.0308(5) Uani 1 1 d . . . . .
H10 H 0.714767 0.390836 0.096963 0.037 Uiso 1 1 calc R U . . .
C11 C 0.7035(2) 0.43020(15) 0.19614(11) 0.0296(5) Uani 1 1 d . . . . .
H11 H 0.662374 0.491247 0.195589 0.035 Uiso 1 1 calc R U . . .
C12 C 0.7316(2) 0.40024(14) 0.25538(10) 0.0247(4) Uani 1 1 d . . . . .
H12 H 0.707964 0.440823 0.295247 0.030 Uiso 1 1 calc R U . . .
C13 C 0.7944(2) 0.31115(13) 0.25773(9) 0.0192(4) Uani 1 1 d . . . . .
C14 C 0.8261(2) 0.27890(13) 0.32287(9) 0.0189(4) Uani 1 1 d . . . . .
C15 C 0.7830(2) 0.35092(15) 0.38473(10) 0.0273(4) Uani 1 1 d . . . . .
C16 C 0.6466(2) 0.12691(14) 0.29377(9) 0.0201(4) Uani 1 1 d . . . . .
C17 C 0.6456(2) 0.02486(14) 0.27949(10) 0.0232(4) Uani 1 1 d . . . . .
H17 H 0.727856 -0.007732 0.291510 0.028 Uiso 1 1 calc R U . . .
C18 C 0.5242(2) -0.02877(15) 0.24770(10) 0.0269(4) Uani 1 1 d . . . . .
H18 H 0.523238 -0.098068 0.238898 0.032 Uiso 1 1 calc R U . . .
C19 C 0.4041(2) 0.01811(15) 0.22863(10) 0.0276(4) Uani 1 1 d . . . . .
H19 H 0.321966 -0.018614 0.206211 0.033 Uiso 1 1 calc R U . . .
C20 C 0.4063(2) 0.11950(15) 0.24290(10) 0.0267(4) Uani 1 1 d . . . . .
H20 H 0.324409 0.151858 0.230228 0.032 Uiso 1 1 calc R U . . .
C21 C 0.5259(2) 0.17452(15) 0.27537(10) 0.0244(4) Uani 1 1 d . . . . .
H21 H 0.525610 0.243754 0.284928 0.029 Uiso 1 1 calc R U . . .
C22 C 0.9984(2) 0.18398(13) 0.35363(8) 0.0199(4) Uani 1 1 d . . . . .
C23 C 1.1430(2) 0.16669(14) 0.37895(9) 0.0207(4) Uani 1 1 d . . . . .
C24 C 1.2395(2) 0.24528(14) 0.40550(10) 0.0243(4) Uani 1 1 d . . . . .
H24 H 1.213509 0.310145 0.404610 0.029 Uiso 1 1 calc R U . . .
C25 C 1.3734(2) 0.22884(15) 0.43318(10) 0.0257(4) Uani 1 1 d . . . . .
H25 H 1.437565 0.282852 0.451848 0.031 Uiso 1 1 calc R U . . .
C26 C 1.4151(2) 0.13415(15) 0.43400(9) 0.0232(4) Uani 1 1 d . . . . .
C27 C 1.3182(2) 0.05561(15) 0.40653(10) 0.0254(4) Uani 1 1 d . . . . .
H27 H 1.345234 -0.009329 0.406362 0.030 Uiso 1 1 calc R U . . .
C28 C 1.1839(2) 0.07147(14) 0.37968(9) 0.0244(4) Uani 1 1 d . . . . .
H28 H 1.119056 0.017514 0.361642 0.029 Uiso 1 1 calc R U . . .
C29 C 1.5608(2) 0.11734(17) 0.46457(10) 0.0294(5) Uani 1 1 d . . . . .
H29A H 1.638306 0.149031 0.443370 0.044 Uiso 1 1 calc R U . . .
H29B H 1.574501 0.047062 0.458455 0.044 Uiso 1 1 calc R U . . .
H29C H 1.564156 0.145008 0.511712 0.044 Uiso 1 1 calc R U . . .
S2 S 0.51258(5) 0.35456(4) 0.87050(2) 0.02397(12) Uani 1 1 d . . . . .
F4 F 0.6988(2) 0.35551(11) 0.56211(7) 0.0586(5) Uani 1 1 d . . . . .
F5 F 0.67203(18) 0.50899(10) 0.59299(7) 0.0443(4) Uani 1 1 d . . . . .
F6 F 0.87537(17) 0.44745(11) 0.61445(8) 0.0521(4) Uani 1 1 d . . . . .
O4 O 0.44349(17) 0.43051(11) 0.91290(8) 0.0329(3) Uani 1 1 d . . . . .
O5 O 0.43526(16) 0.26218(11) 0.84693(7) 0.0302(3) Uani 1 1 d . . . . .
O6 O 0.51597(15) 0.39062(9) 0.65985(6) 0.0222(3) Uani 1 1 d . . . . .
N4 N 0.55400(19) 0.39276(12) 0.80180(8) 0.0240(4) Uani 1 1 d . . . . .
H4A H 0.475474 0.390357 0.777662 0.029 Uiso 1 1 d R U . . .
N5 N 0.71107(19) 0.31159(12) 0.68508(10) 0.0329(4) Uani 1 1 d . . . . .
N6 N 0.59835(18) 0.24154(12) 0.66051(9) 0.0253(4) Uani 1 1 d . . . . .
C30 C 1.1127(3) 0.2985(2) 0.98026(15) 0.0544(8) Uani 1 1 d . . . . .
H30A H 1.146245 0.357140 1.011894 0.082 Uiso 1 1 calc R U . . .
H30B H 1.176011 0.290013 0.942764 0.082 Uiso 1 1 calc R U . . .
H30C H 1.115957 0.241319 1.001608 0.082 Uiso 1 1 calc R U . . .
C31 C 0.9589(3) 0.30911(19) 0.95643(11) 0.0354(5) Uani 1 1 d . . . . .
C32 C 0.8914(3) 0.23982(18) 0.90536(11) 0.0362(5) Uani 1 1 d . . . . .
H32 H 0.941197 0.183708 0.887294 0.043 Uiso 1 1 calc R U . . .
C33 C 0.7532(2) 0.25202(16) 0.88090(10) 0.0303(5) Uani 1 1 d . . . . .
H33 H 0.708201 0.204787 0.846174 0.036 Uiso 1 1 calc R U . . .
C34 C 0.6801(2) 0.33491(14) 0.90795(9) 0.0239(4) Uani 1 1 d . . . . .
C35 C 0.7417(2) 0.40234(16) 0.96049(10) 0.0297(5) Uani 1 1 d . . . . .
H35 H 0.690117 0.456899 0.979869 0.036 Uiso 1 1 calc R U . . .
C36 C 0.8811(3) 0.38826(18) 0.98423(11) 0.0360(5) Uani 1 1 d . . . . .
H36 H 0.924174 0.433905 1.020344 0.043 Uiso 1 1 calc R U . . .
C37 C 0.6378(2) 0.47926(14) 0.79648(9) 0.0220(4) Uani 1 1 d . . . . .
C38 C 0.6590(2) 0.55580(15) 0.85034(10) 0.0285(4) Uani 1 1 d . . . . .
H38 H 0.618656 0.549794 0.891150 0.034 Uiso 1 1 calc R U . . .
C39 C 0.7387(2) 0.64075(15) 0.84456(11) 0.0299(5) Uani 1 1 d . . . . .
H39 H 0.753510 0.691998 0.881668 0.036 Uiso 1 1 calc R U . . .
C40 C 0.7967(2) 0.65139(14) 0.78534(11) 0.0282(4) Uani 1 1 d . . . . .
H40 H 0.851791 0.709371 0.781768 0.034 Uiso 1 1 calc R U . . .
C41 C 0.7738(2) 0.57672(14) 0.73132(10) 0.0259(4) Uani 1 1 d . . . . .
H41 H 0.812308 0.584593 0.690476 0.031 Uiso 1 1 calc R U . . .
C42 C 0.6951(2) 0.48976(13) 0.73556(10) 0.0217(4) Uani 1 1 d . . . . .
C43 C 0.6700(2) 0.40861(14) 0.67563(10) 0.0230(4) Uani 1 1 d . . . . .
C44 C 0.7307(3) 0.43149(17) 0.61095(12) 0.0379(5) Uani 1 1 d . . . . .
C45 C 0.8409(2) 0.28268(14) 0.71172(10) 0.0240(4) Uani 1 1 d . . . . .
C46 C 0.9577(2) 0.34892(16) 0.73464(13) 0.0337(5) Uani 1 1 d . . . . .
H46 H 0.951512 0.416083 0.732503 0.040 Uiso 1 1 calc R U . . .
C47 C 1.0830(2) 0.31597(17) 0.76058(12) 0.0359(5) Uani 1 1 d . . . . .
H47 H 1.161543 0.361589 0.776745 0.043 Uiso 1 1 calc R U . . .
C48 C 1.0964(2) 0.21877(17) 0.76353(11) 0.0327(5) Uani 1 1 d . . . . .
H48 H 1.183279 0.197246 0.781011 0.039 Uiso 1 1 calc R U . . .
C49 C 0.9797(2) 0.15281(16) 0.74026(10) 0.0304(5) Uani 1 1 d . . . . .
H49 H 0.987560 0.085561 0.741734 0.036 Uiso 1 1 calc R U . . .
C50 C 0.8522(2) 0.18371(15) 0.71501(10) 0.0249(4) Uani 1 1 d . . . . .
H50 H 0.772982 0.138092 0.700018 0.030 Uiso 1 1 calc R U . . .
C51 C 0.4907(2) 0.28998(13) 0.64664(9) 0.0211(4) Uani 1 1 d . . . . .
C52 C 0.3478(2) 0.25140(13) 0.61883(9) 0.0200(4) Uani 1 1 d . . . . .
C53 C 0.3104(2) 0.15204(14) 0.61273(9) 0.0239(4) Uani 1 1 d . . . . .
H53 H 0.377592 0.109882 0.627107 0.029 Uiso 1 1 calc R U . . .
C54 C 0.1751(2) 0.11483(15) 0.58568(10) 0.0271(4) Uani 1 1 d . . . . .
H54 H 0.150188 0.047093 0.581826 0.032 Uiso 1 1 calc R U . . .
C55 C 0.0749(2) 0.17545(15) 0.56398(9) 0.0251(4) Uani 1 1 d . . . . .
C56 C 0.1139(2) 0.27456(16) 0.56989(10) 0.0285(4) Uani 1 1 d . . . . .
H56 H 0.047171 0.316487 0.554864 0.034 Uiso 1 1 calc R U . . .
C57 C 0.2485(2) 0.31292(15) 0.59731(10) 0.0266(4) Uani 1 1 d . . . . .
H57 H 0.273087 0.380745 0.601474 0.032 Uiso 1 1 calc R U . . .
C58 C -0.0733(2) 0.13592(18) 0.53507(11) 0.0331(5) Uani 1 1 d . . . . .
H58A H -0.148466 0.165987 0.563167 0.050 Uiso 1 1 calc R U . . .
H58B H -0.080996 0.064970 0.532394 0.050 Uiso 1 1 calc R U . . .
H58C H -0.086679 0.151108 0.490874 0.050 Uiso 1 1 calc R 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
S1 O1 1.4296(16) . ?
S1 O2 1.4365(14) . ?
S1 N1 1.6430(17) . ?
S1 C5 1.7626(19) . ?
F1 C15 1.345(2) . ?
F2 C15 1.336(3) . ?
F3 C15 1.343(2) . ?
O3 C22 1.386(2) . ?
O3 C14 1.440(2) . ?
N1 C8 1.424(2) . ?
N1 H1 0.8601 . ?
N2 N3 1.412(2) . ?
N2 C16 1.418(2) . ?
N2 C14 1.472(2) . ?
N3 C22 1.281(2) . ?
C1 C2 1.513(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C7 1.388(3) . ?
C2 C3 1.391(3) . ?
C3 C4 1.387(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(3) . ?
C6 C7 1.389(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.394(2) . ?
C8 C13 1.412(3) . ?
C9 C10 1.390(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.403(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.519(2) . ?
C14 C15 1.552(3) . ?
C16 C21 1.397(3) . ?
C16 C17 1.400(3) . ?
C17 C18 1.390(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.391(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.461(3) . ?
C23 C24 1.396(3) . ?
C23 C28 1.400(3) . ?
C24 C25 1.387(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.396(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.402(3) . ?
C26 C29 1.510(3) . ?
C27 C28 1.382(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
S2 O4 1.4358(16) . ?
S2 O5 1.4373(15) . ?
S2 N4 1.6561(17) . ?
S2 C34 1.758(2) . ?
F4 C44 1.338(2) . ?
F5 C44 1.336(3) . ?
F6 C44 1.338(3) . ?
O6 C51 1.387(2) . ?
O6 C43 1.444(2) . ?
N4 C37 1.425(2) . ?
N4 H4A 0.8600 . ?
N5 C45 1.406(3) . ?
N5 N6 1.406(2) . ?
N5 C43 1.467(3) . ?
N6 C51 1.279(2) . ?
C30 C31 1.506(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.391(4) . ?
C31 C32 1.401(3) . ?
C32 C33 1.383(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.403(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.386(3) . ?
C35 C36 1.394(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.397(3) . ?
C37 C42 1.412(3) . ?
C38 C39 1.390(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.383(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.384(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.402(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.522(3) . ?
C43 C44 1.548(3) . ?
C45 C46 1.395(3) . ?
C45 C50 1.403(3) . ?
C46 C47 1.388(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.379(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.394(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.386(3) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.456(3) . ?
C52 C53 1.394(3) . ?
C52 C57 1.398(3) . ?
C53 C54 1.385(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.397(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.394(3) . ?
C55 C58 1.509(3) . ?
C56 C57 1.386(3) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?

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
O1 S1 O2 120.34(9) . . ?
O1 S1 N1 108.18(9) . . ?
O2 S1 N1 103.30(8) . . ?
O1 S1 C5 108.37(9) . . ?
O2 S1 C5 107.72(9) . . ?
N1 S1 C5 108.39(9) . . ?
C22 O3 C14 106.20(14) . . ?
C8 N1 S1 127.39(13) . . ?
C8 N1 H1 108.1 . . ?
S1 N1 H1 108.1 . . ?
N3 N2 C16 118.14(15) . . ?
N3 N2 C14 109.27(14) . . ?
C16 N2 C14 127.58(15) . . ?
C22 N3 N2 106.12(15) . . ?
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 . . ?
C7 C2 C3 118.47(19) . . ?
C7 C2 C1 121.1(2) . . ?
C3 C2 C1 120.4(2) . . ?
C4 C3 C2 121.42(19) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 119.1(2) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 120.38(18) . . ?
C6 C5 S1 119.15(15) . . ?
C4 C5 S1 120.37(16) . . ?
C7 C6 C5 119.3(2) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C2 C7 C6 121.3(2) . . ?
C2 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C9 C8 C13 119.67(17) . . ?
C9 C8 N1 120.45(17) . . ?
C13 C8 N1 119.87(15) . . ?
C10 C9 C8 120.62(19) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 120.16(18) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 119.79(19) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C13 121.33(19) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C8 118.41(17) . . ?
C12 C13 C14 121.16(17) . . ?
C8 C13 C14 120.43(16) . . ?
O3 C14 N2 102.37(14) . . ?
O3 C14 C13 110.54(15) . . ?
N2 C14 C13 116.40(14) . . ?
O3 C14 C15 103.07(14) . . ?
N2 C14 C15 107.90(16) . . ?
C13 C14 C15 115.03(15) . . ?
F2 C15 F3 107.65(17) . . ?
F2 C15 F1 107.34(18) . . ?
F3 C15 F1 106.54(16) . . ?
F2 C15 C14 113.08(16) . . ?
F3 C15 C14 112.48(17) . . ?
F1 C15 C14 109.42(16) . . ?
C21 C16 C17 119.78(17) . . ?
C21 C16 N2 120.92(17) . . ?
C17 C16 N2 119.27(16) . . ?
C18 C17 C16 119.96(18) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.62(18) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 118.97(18) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C19 C20 C21 121.33(19) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C20 C21 C16 119.32(18) . . ?
C20 C21 H21 120.3 . . ?
C16 C21 H21 120.3 . . ?
N3 C22 O3 115.33(16) . . ?
N3 C22 C23 127.43(17) . . ?
O3 C22 C23 117.19(16) . . ?
C24 C23 C28 119.24(17) . . ?
C24 C23 C22 120.21(17) . . ?
C28 C23 C22 120.48(17) . . ?
C25 C24 C23 120.12(18) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.99(18) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C25 C26 C27 118.51(17) . . ?
C25 C26 C29 120.43(18) . . ?
C27 C26 C29 121.06(18) . . ?
C28 C27 C26 120.82(18) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C23 120.31(18) . . ?
C27 C28 H28 119.8 . . ?
C23 C28 H28 119.8 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O4 S2 O5 120.00(10) . . ?
O4 S2 N4 109.21(9) . . ?
O5 S2 N4 103.10(9) . . ?
O4 S2 C34 108.85(10) . . ?
O5 S2 C34 109.32(9) . . ?
N4 S2 C34 105.32(9) . . ?
C51 O6 C43 106.33(14) . . ?
C37 N4 S2 126.85(13) . . ?
C37 N4 H4A 108.2 . . ?
S2 N4 H4A 108.2 . . ?
C45 N5 N6 120.06(16) . . ?
C45 N5 C43 129.93(16) . . ?
N6 N5 C43 109.98(15) . . ?
C51 N6 N5 105.67(15) . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 118.5(2) . . ?
C36 C31 C30 120.8(2) . . ?
C32 C31 C30 120.7(2) . . ?
C33 C32 C31 120.9(2) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 119.2(2) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
C35 C34 C33 121.06(19) . . ?
C35 C34 S2 120.73(16) . . ?
C33 C34 S2 118.13(15) . . ?
C34 C35 C36 118.5(2) . . ?
C34 C35 H35 120.8 . . ?
C36 C35 H35 120.8 . . ?
C31 C36 C35 121.7(2) . . ?
C31 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C38 C37 C42 119.43(18) . . ?
C38 C37 N4 120.61(19) . . ?
C42 C37 N4 119.90(17) . . ?
C39 C38 C37 120.4(2) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C40 C39 C38 120.68(19) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C39 C40 C41 119.36(19) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C40 C41 C42 121.5(2) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 H41 119.3 . . ?
C41 C42 C37 118.67(17) . . ?
C41 C42 C43 120.83(18) . . ?
C37 C42 C43 120.49(17) . . ?
O6 C43 N5 101.00(14) . . ?
O6 C43 C42 109.93(16) . . ?
N5 C43 C42 115.50(17) . . ?
O6 C43 C44 103.25(16) . . ?
N5 C43 C44 110.03(18) . . ?
C42 C43 C44 115.42(17) . . ?
F5 C44 F4 106.9(2) . . ?
F5 C44 F6 107.9(2) . . ?
F4 C44 F6 107.1(2) . . ?
F5 C44 C43 112.31(19) . . ?
F4 C44 C43 109.40(18) . . ?
F6 C44 C43 112.9(2) . . ?
C46 C45 C50 119.46(18) . . ?
C46 C45 N5 122.19(18) . . ?
C50 C45 N5 118.35(17) . . ?
C47 C46 C45 119.5(2) . . ?
C47 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C48 C47 C46 121.8(2) . . ?
C48 C47 H47 119.1 . . ?
C46 C47 H47 119.1 . . ?
C47 C48 C49 118.5(2) . . ?
C47 C48 H48 120.8 . . ?
C49 C48 H48 120.8 . . ?
C50 C49 C48 121.1(2) . . ?
C50 C49 H49 119.4 . . ?
C48 C49 H49 119.4 . . ?
C49 C50 C45 119.66(19) . . ?
C49 C50 H50 120.2 . . ?
C45 C50 H50 120.2 . . ?
N6 C51 O6 114.95(16) . . ?
N6 C51 C52 127.46(17) . . ?
O6 C51 C52 117.58(16) . . ?
C53 C52 C57 119.68(17) . . ?
C53 C52 C51 119.75(17) . . ?
C57 C52 C51 120.56(17) . . ?
C54 C53 C52 119.96(18) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C55 120.96(19) . . ?
C53 C54 H54 119.5 . . ?
C55 C54 H54 119.5 . . ?
C56 C55 C54 118.58(18) . . ?
C56 C55 C58 120.00(19) . . ?
C54 C55 C58 121.42(19) . . ?
C57 C56 C55 121.08(19) . . ?
C57 C56 H56 119.5 . . ?
C55 C56 H56 119.5 . . ?
C56 C57 C52 119.74(19) . . ?
C56 C57 H57 120.1 . . ?
C52 C57 H57 120.1 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?

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
O1 S1 N1 C8 41.80(18) . . . . ?
O2 S1 N1 C8 170.40(16) . . . . ?
C5 S1 N1 C8 -75.51(18) . . . . ?
C16 N2 N3 C22 154.00(17) . . . . ?
C14 N2 N3 C22 -2.88(19) . . . . ?
C7 C2 C3 C4 1.8(3) . . . . ?
C1 C2 C3 C4 -177.4(2) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C3 C4 C5 C6 -1.0(3) . . . . ?
C3 C4 C5 S1 175.37(16) . . . . ?
O1 S1 C5 C6 176.56(16) . . . . ?
O2 S1 C5 C6 44.89(19) . . . . ?
N1 S1 C5 C6 -66.26(18) . . . . ?
O1 S1 C5 C4 0.12(19) . . . . ?
O2 S1 C5 C4 -131.55(17) . . . . ?
N1 S1 C5 C4 117.30(17) . . . . ?
C4 C5 C6 C7 0.8(3) . . . . ?
S1 C5 C6 C7 -175.60(17) . . . . ?
C3 C2 C7 C6 -2.0(3) . . . . ?
C1 C2 C7 C6 177.2(2) . . . . ?
C5 C6 C7 C2 0.7(3) . . . . ?
S1 N1 C8 C9 13.1(3) . . . . ?
S1 N1 C8 C13 -165.78(14) . . . . ?
C13 C8 C9 C10 0.9(3) . . . . ?
N1 C8 C9 C10 -177.91(19) . . . . ?
C8 C9 C10 C11 0.2(3) . . . . ?
C9 C10 C11 C12 -1.1(3) . . . . ?
C10 C11 C12 C13 1.0(3) . . . . ?
C11 C12 C13 C8 0.1(3) . . . . ?
C11 C12 C13 C14 179.54(19) . . . . ?
C9 C8 C13 C12 -1.1(3) . . . . ?
N1 C8 C13 C12 177.80(17) . . . . ?
C9 C8 C13 C14 179.50(18) . . . . ?
N1 C8 C13 C14 -1.6(3) . . . . ?
C22 O3 C14 N2 -8.23(17) . . . . ?
C22 O3 C14 C13 -132.86(15) . . . . ?
C22 O3 C14 C15 103.72(16) . . . . ?
N3 N2 C14 O3 6.98(18) . . . . ?
C16 N2 C14 O3 -147.11(17) . . . . ?
N3 N2 C14 C13 127.63(16) . . . . ?
C16 N2 C14 C13 -26.5(3) . . . . ?
N3 N2 C14 C15 -101.33(17) . . . . ?
C16 N2 C14 C15 104.6(2) . . . . ?
C12 C13 C14 O3 -115.74(19) . . . . ?
C8 C13 C14 O3 63.7(2) . . . . ?
C12 C13 C14 N2 128.07(19) . . . . ?
C8 C13 C14 N2 -52.5(2) . . . . ?
C12 C13 C14 C15 0.4(3) . . . . ?
C8 C13 C14 C15 179.88(17) . . . . ?
O3 C14 C15 F2 -177.37(16) . . . . ?
N2 C14 C15 F2 -69.6(2) . . . . ?
C13 C14 C15 F2 62.2(2) . . . . ?
O3 C14 C15 F3 60.41(19) . . . . ?
N2 C14 C15 F3 168.23(15) . . . . ?
C13 C14 C15 F3 -60.0(2) . . . . ?
O3 C14 C15 F1 -57.8(2) . . . . ?
N2 C14 C15 F1 50.0(2) . . . . ?
C13 C14 C15 F1 -178.18(16) . . . . ?
N3 N2 C16 C21 175.64(17) . . . . ?
C14 N2 C16 C21 -32.3(3) . . . . ?
N3 N2 C16 C17 -2.7(3) . . . . ?
C14 N2 C16 C17 149.37(19) . . . . ?
C21 C16 C17 C18 -0.7(3) . . . . ?
N2 C16 C17 C18 177.73(18) . . . . ?
C16 C17 C18 C19 1.3(3) . . . . ?
C17 C18 C19 C20 -1.1(3) . . . . ?
C18 C19 C20 C21 0.4(3) . . . . ?
C19 C20 C21 C16 0.3(3) . . . . ?
C17 C16 C21 C20 -0.1(3) . . . . ?
N2 C16 C21 C20 -178.46(18) . . . . ?
N2 N3 C22 O3 -2.9(2) . . . . ?
N2 N3 C22 C23 174.19(18) . . . . ?
C14 O3 C22 N3 7.5(2) . . . . ?
C14 O3 C22 C23 -169.87(15) . . . . ?
N3 C22 C23 C24 -153.4(2) . . . . ?
O3 C22 C23 C24 23.6(3) . . . . ?
N3 C22 C23 C28 23.6(3) . . . . ?
O3 C22 C23 C28 -159.36(17) . . . . ?
C28 C23 C24 C25 -1.0(3) . . . . ?
C22 C23 C24 C25 176.03(18) . . . . ?
C23 C24 C25 C26 1.2(3) . . . . ?
C24 C25 C26 C27 -0.4(3) . . . . ?
C24 C25 C26 C29 -179.73(19) . . . . ?
C25 C26 C27 C28 -0.5(3) . . . . ?
C29 C26 C27 C28 178.83(19) . . . . ?
C26 C27 C28 C23 0.6(3) . . . . ?
C24 C23 C28 C27 0.1(3) . . . . ?
C22 C23 C28 C27 -176.91(18) . . . . ?
O4 S2 N4 C37 54.67(19) . . . . ?
O5 S2 N4 C37 -176.67(16) . . . . ?
C34 S2 N4 C37 -62.09(18) . . . . ?
C45 N5 N6 C51 173.11(19) . . . . ?
C43 N5 N6 C51 -8.7(2) . . . . ?
C36 C31 C32 C33 3.1(4) . . . . ?
C30 C31 C32 C33 -176.5(2) . . . . ?
C31 C32 C33 C34 -0.2(3) . . . . ?
C32 C33 C34 C35 -2.8(3) . . . . ?
C32 C33 C34 S2 173.77(18) . . . . ?
O4 S2 C34 C35 -15.0(2) . . . . ?
O5 S2 C34 C35 -147.81(17) . . . . ?
N4 S2 C34 C35 102.00(18) . . . . ?
O4 S2 C34 C33 168.43(17) . . . . ?
O5 S2 C34 C33 35.6(2) . . . . ?
N4 S2 C34 C33 -74.56(18) . . . . ?
C33 C34 C35 C36 2.7(3) . . . . ?
S2 C34 C35 C36 -173.73(17) . . . . ?
C32 C31 C36 C35 -3.1(4) . . . . ?
C30 C31 C36 C35 176.4(2) . . . . ?
C34 C35 C36 C31 0.3(3) . . . . ?
S2 N4 C37 C38 -18.9(3) . . . . ?
S2 N4 C37 C42 163.81(15) . . . . ?
C42 C37 C38 C39 -1.6(3) . . . . ?
N4 C37 C38 C39 -178.87(18) . . . . ?
C37 C38 C39 C40 0.8(3) . . . . ?
C38 C39 C40 C41 0.5(3) . . . . ?
C39 C40 C41 C42 -1.1(3) . . . . ?
C40 C41 C42 C37 0.3(3) . . . . ?
C40 C41 C42 C43 179.61(19) . . . . ?
C38 C37 C42 C41 1.0(3) . . . . ?
N4 C37 C42 C41 178.31(17) . . . . ?
C38 C37 C42 C43 -178.29(18) . . . . ?
N4 C37 C42 C43 -1.0(3) . . . . ?
C51 O6 C43 N5 -13.35(19) . . . . ?
C51 O6 C43 C42 -135.84(16) . . . . ?
C51 O6 C43 C44 100.49(17) . . . . ?
C45 N5 C43 O6 -168.4(2) . . . . ?
N6 N5 C43 O6 13.7(2) . . . . ?
C45 N5 C43 C42 -49.8(3) . . . . ?
N6 N5 C43 C42 132.24(19) . . . . ?
C45 N5 C43 C44 83.0(3) . . . . ?
N6 N5 C43 C44 -94.9(2) . . . . ?
C41 C42 C43 O6 -118.89(19) . . . . ?
C37 C42 C43 O6 60.4(2) . . . . ?
C41 C42 C43 N5 127.7(2) . . . . ?
C37 C42 C43 N5 -53.1(2) . . . . ?
C41 C42 C43 C44 -2.6(3) . . . . ?
C37 C42 C43 C44 176.63(18) . . . . ?
O6 C43 C44 F5 59.9(2) . . . . ?
N5 C43 C44 F5 166.98(17) . . . . ?
C42 C43 C44 F5 -60.1(2) . . . . ?
O6 C43 C44 F4 -58.7(2) . . . . ?
N5 C43 C44 F4 48.4(3) . . . . ?
C42 C43 C44 F4 -178.66(19) . . . . ?
O6 C43 C44 F6 -177.89(17) . . . . ?
N5 C43 C44 F6 -70.8(2) . . . . ?
C42 C43 C44 F6 62.1(2) . . . . ?
N6 N5 C45 C46 177.8(2) . . . . ?
C43 N5 C45 C46 0.0(4) . . . . ?
N6 N5 C45 C50 -2.1(3) . . . . ?
C43 N5 C45 C50 -179.9(2) . . . . ?
C50 C45 C46 C47 -0.3(3) . . . . ?
N5 C45 C46 C47 179.8(2) . . . . ?
C45 C46 C47 C48 1.0(4) . . . . ?
C46 C47 C48 C49 -0.7(4) . . . . ?
C47 C48 C49 C50 -0.4(3) . . . . ?
C48 C49 C50 C45 1.1(3) . . . . ?
C46 C45 C50 C49 -0.7(3) . . . . ?
N5 C45 C50 C49 179.2(2) . . . . ?
N5 N6 C51 O6 -0.6(2) . . . . ?
N5 N6 C51 C52 179.18(19) . . . . ?
C43 O6 C51 N6 9.6(2) . . . . ?
C43 O6 C51 C52 -170.19(16) . . . . ?
N6 C51 C52 C53 8.7(3) . . . . ?
O6 C51 C52 C53 -171.60(17) . . . . ?
N6 C51 C52 C57 -170.4(2) . . . . ?
O6 C51 C52 C57 9.3(3) . . . . ?
C57 C52 C53 C54 -0.3(3) . . . . ?
C51 C52 C53 C54 -179.33(18) . . . . ?
C52 C53 C54 C55 0.3(3) . . . . ?
C53 C54 C55 C56 0.2(3) . . . . ?
C53 C54 C55 C58 -179.4(2) . . . . ?
C54 C55 C56 C57 -0.7(3) . . . . ?
C58 C55 C56 C57 178.9(2) . . . . ?
C55 C56 C57 C52 0.7(3) . . . . ?
C53 C52 C57 C56 -0.2(3) . . . . ?
C51 C52 C57 C56 178.84(19) . . . . ?

_refine_diff_density_max         0.629
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.081

