# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_MM_aln459
_database_code_depnum_ccdc_archive 'CCDC 2100190'
loop_
_audit_author_name
_audit_author_address
'Carmen Ramirez de Arellano'
;Universidad de Valencia
Spain
;
_audit_update_record             
;
2021-07-29 deposited with the CCDC.	2022-03-08 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            'C153 H106 Cl2 F40 N8 O16 S8'
_chemical_formula_weight         3399.83

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'
Cl Cl 0.1484 0.1585 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   7.7647(5)
_cell_length_b                   12.5408(11)
_cell_length_c                   38.014(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3701.6(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9938
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      29.50

_exptl_crystal_description       spike
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_F_000             1730
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.275
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6755
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   'SADABS-2016/2, Bruker-AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            127114
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         2.677
_diffrn_reflns_theta_max         29.717
_diffrn_reflns_theta_full        29.717
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             10449
_reflns_number_gt                9811
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.778
_reflns_Friedel_fraction_max     0.989
_reflns_Friedel_fraction_full    0.989

_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       'Bruker, APEX3 v2019.11'
_computing_cell_refinement       'Bruker, APEX3 v2019.11'
_computing_data_reduction        'Bruker, APEX3 v2019.11'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'CrystalMaker v9.2, 2017'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0635P)²+3.0666P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 3767 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.033(19)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         10449
_refine_ls_number_parameters     562
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1371
_refine_ls_wR_factor_gt          0.1317
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_restrained_S_all      1.147
_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 0.50460(11) 0.77387(6) 0.63275(2) 0.01890(15) Uani 1 1 d . . . . .
S2 S -0.08064(12) 0.96182(8) 0.75585(2) 0.02615(19) Uani 1 1 d . . . . .
F32 F 0.6488(3) 0.9437(2) 0.54441(6) 0.0323(5) Uani 1 1 d . . . . .
F33 F 0.5706(4) 0.8736(2) 0.47961(6) 0.0409(6) Uani 1 1 d . . . . .
F34 F 0.2392(4) 0.8192(2) 0.46334(6) 0.0394(6) Uani 1 1 d . . . . .
F35 F -0.0134(3) 0.8476(2) 0.51142(6) 0.0379(6) Uani 1 1 d . . . . .
F36 F 0.0645(3) 0.9066(2) 0.57753(6) 0.0309(5) Uani 1 1 d . . . . .
F82 F 0.0322(3) 1.20412(17) 0.82910(6) 0.0281(5) Uani 1 1 d . . . . .
F83 F 0.0199(3) 1.1714(2) 0.89883(6) 0.0341(5) Uani 1 1 d . . . . .
F84 F 0.1806(4) 0.9976(2) 0.92784(6) 0.0402(6) Uani 1 1 d . . . . .
F85 F 0.3600(4) 0.8630(2) 0.88594(6) 0.0365(6) Uani 1 1 d . . . . .
F86 F 0.3698(3) 0.89308(18) 0.81601(6) 0.0302(5) Uani 1 1 d . . . . .
O5 O 0.5401(3) 0.7679(2) 0.66999(7) 0.0277(5) Uani 1 1 d . . . . .
O6 O 0.6435(3) 0.7913(2) 0.60848(7) 0.0256(5) Uani 1 1 d . . . . .
O7 O -0.1571(4) 1.0283(3) 0.78233(8) 0.0391(7) Uani 1 1 d . . . . .
O8 O -0.1273(4) 0.8514(3) 0.75354(8) 0.0360(7) Uani 1 1 d . . . . .
N2 N 0.3619(4) 0.8679(2) 0.62538(7) 0.0188(5) Uani 1 1 d . . . . .
N9 N 0.1280(4) 0.9676(3) 0.76303(7) 0.0219(6) Uani 1 1 d . . . . .
C1 C 0.2378(4) 0.8912(3) 0.65384(8) 0.0204(6) Uani 1 1 d . . . . .
H1A H 0.231181 0.829762 0.670140 0.025 Uiso 1 1 calc R U . . .
H1B H 0.121836 0.903031 0.643729 0.025 Uiso 1 1 calc R U . . .
C3 C 0.4091(4) 0.9551(3) 0.60097(8) 0.0179(6) Uani 1 1 d . . . . .
H3 H 0.536877 0.964544 0.601943 0.021 Uiso 1 1 calc R U . . .
C4 C 0.3246(5) 1.0600(3) 0.61336(8) 0.0210(6) Uani 1 1 d . . . . .
H4A H 0.378004 1.120799 0.600823 0.025 Uiso 1 1 calc R U . . .
H4B H 0.200513 1.058855 0.607415 0.025 Uiso 1 1 calc R U . . .
C4A C 0.3455(4) 1.0754(3) 0.65248(9) 0.0196(6) Uani 1 1 d . . . . .
C5 C 0.4077(5) 1.1680(3) 0.66784(9) 0.0228(6) Uani 1 1 d . . . . .
H5 H 0.442476 1.226104 0.653451 0.027 Uiso 1 1 calc R U . . .
C6 C 0.4191(5) 1.1762(3) 0.70423(9) 0.0261(7) Uani 1 1 d . . . . .
H6 H 0.461976 1.239732 0.714633 0.031 Uiso 1 1 calc R U . . .
C6A C 0.3681(4) 1.0916(3) 0.72547(8) 0.0208(6) Uani 1 1 d . . . . .
C7 C 0.3741(5) 1.0949(3) 0.76508(8) 0.0231(7) Uani 1 1 d . . . . .
H7A H 0.406746 1.167277 0.773007 0.028 Uiso 1 1 calc R U . . .
H7B H 0.461888 1.044055 0.773768 0.028 Uiso 1 1 calc R U . . .
C8 C 0.1964(4) 1.0652(3) 0.78021(8) 0.0204(6) Uani 1 1 d . . . . .
H8 H 0.115459 1.125166 0.774934 0.025 Uiso 1 1 calc R U . . .
C10 C 0.2394(5) 0.9152(3) 0.73608(8) 0.0217(6) Uani 1 1 d . . . . .
H10A H 0.172814 0.859765 0.723486 0.026 Uiso 1 1 calc R U . . .
H10B H 0.338626 0.880385 0.747722 0.026 Uiso 1 1 calc R U . . .
C10A C 0.3033(4) 0.9980(3) 0.71018(9) 0.0198(6) Uani 1 1 d . . . . .
C10B C 0.2945(4) 0.9890(3) 0.67356(8) 0.0177(6) Uani 1 1 d . . . . .
C21 C 0.4040(4) 0.6534(3) 0.62078(9) 0.0200(6) Uani 1 1 d . . . . .
C22 C 0.3407(5) 0.5853(3) 0.64652(9) 0.0238(7) Uani 1 1 d . . . . .
H22 H 0.344924 0.605098 0.670628 0.029 Uiso 1 1 calc R U . . .
C23 C 0.2715(5) 0.4885(3) 0.63660(11) 0.0282(7) Uani 1 1 d . . . . .
H23 H 0.227209 0.441885 0.654096 0.034 Uiso 1 1 calc R U . . .
C24 C 0.2653(5) 0.4578(3) 0.60124(12) 0.0319(8) Uani 1 1 d . . . . .
C25 C 0.3277(6) 0.5279(3) 0.57580(10) 0.0315(8) Uani 1 1 d . . . . .
H25 H 0.322909 0.508217 0.551689 0.038 Uiso 1 1 calc R U . . .
C26 C 0.3968(5) 0.6260(3) 0.58511(9) 0.0257(7) Uani 1 1 d . . . . .
H26 H 0.438331 0.673623 0.567622 0.031 Uiso 1 1 calc R U . . .
C27 C 0.1939(7) 0.3507(4) 0.59081(16) 0.0463(12) Uani 1 1 d . . . . .
H27A H 0.158734 0.311600 0.611931 0.070 Uiso 1 1 calc R U . . .
H27B H 0.282553 0.310077 0.578280 0.070 Uiso 1 1 calc R U . . .
H27C H 0.093989 0.360854 0.575416 0.070 Uiso 1 1 calc R U . . .
C31 C 0.3607(4) 0.9257(3) 0.56362(8) 0.0195(6) Uani 1 1 d . . . . .
C32 C 0.4846(5) 0.9183(3) 0.53740(8) 0.0239(6) Uani 1 1 d . . . . .
C33 C 0.4464(5) 0.8824(3) 0.50366(9) 0.0277(8) Uani 1 1 d . . . . .
C34 C 0.2775(6) 0.8556(3) 0.49539(9) 0.0294(8) Uani 1 1 d . . . . .
C35 C 0.1497(5) 0.8676(3) 0.52007(10) 0.0270(7) Uani 1 1 d . . . . .
C36 C 0.1921(5) 0.9008(3) 0.55394(9) 0.0233(7) Uani 1 1 d . . . . .
C81 C 0.1991(4) 1.0493(3) 0.81989(8) 0.0206(6) Uani 1 1 d . . . . .
C82 C 0.1137(4) 1.1185(3) 0.84237(9) 0.0214(6) Uani 1 1 d . . . . .
C83 C 0.1071(5) 1.1041(3) 0.87851(9) 0.0256(7) Uani 1 1 d . . . . .
C84 C 0.1876(5) 1.0165(3) 0.89303(9) 0.0273(7) Uani 1 1 d . . . . .
C85 C 0.2771(5) 0.9470(3) 0.87175(9) 0.0249(7) Uani 1 1 d . . . . .
C86 C 0.2810(5) 0.9634(3) 0.83580(9) 0.0231(7) Uani 1 1 d . . . . .
C91 C -0.1179(4) 1.0192(3) 0.71395(10) 0.0248(7) Uani 1 1 d . . . . .
C92 C -0.0881(5) 1.1273(3) 0.70776(11) 0.0297(8) Uani 1 1 d . . . . .
H92 H -0.057456 1.173497 0.726558 0.036 Uiso 1 1 calc R U . . .
C93 C -0.1039(5) 1.1664(3) 0.67378(12) 0.0318(8) Uani 1 1 d . . . . .
H93 H -0.083291 1.239907 0.669490 0.038 Uiso 1 1 calc R U . . .
C94 C -0.1490(5) 1.1008(3) 0.64596(11) 0.0299(8) Uani 1 1 d . . . . .
C95 C -0.1812(5) 0.9939(3) 0.65285(10) 0.0287(8) Uani 1 1 d . . . . .
H95 H -0.214625 0.948422 0.634067 0.034 Uiso 1 1 calc R U . . .
C96 C -0.1659(4) 0.9517(3) 0.68657(10) 0.0248(7) Uani 1 1 d . . . . .
H96 H -0.187839 0.878337 0.690823 0.030 Uiso 1 1 calc R U . . .
C97 C -0.1677(6) 1.1412(4) 0.60888(12) 0.0383(9) Uani 1 1 d . . . . .
H97A H -0.286321 1.165202 0.605044 0.057 Uiso 1 1 calc R U . . .
H97B H -0.140391 1.083771 0.592311 0.057 Uiso 1 1 calc R U . . .
H97C H -0.088489 1.200991 0.605135 0.057 Uiso 1 1 calc R U . . .
C1A C 0.412(5) 0.803(2) 0.9819(8) 0.040(8) Uani 0.120(4) 1 d D U P A -1
H1AA H 0.427661 0.845738 0.960320 0.048 Uiso 0.120(4) 1 calc R U P A -1
H1AB H 0.286424 0.799393 0.986333 0.048 Uiso 0.120(4) 1 calc R U P A -1
Cl1A Cl 0.494(2) 0.8692(9) 1.0134(3) 0.061(4) Uani 0.120(4) 1 d D U P A -1
Cl2A Cl 0.4721(19) 0.6820(10) 0.9721(3) 0.060(4) Uani 0.120(4) 1 d D U P A -1
C1B C 0.957(3) 0.750(3) 1.0090(11) 0.049(9) Uani 0.130(4) 1 d D U P A -2
H1BA H 0.912781 0.821970 1.003612 0.059 Uiso 0.130(4) 1 calc R U P A -2
H1BB H 0.965169 0.745658 1.034988 0.059 Uiso 0.130(4) 1 calc R U P A -2
Cl1B Cl 1.146(3) 0.748(3) 0.9953(7) 0.136(9) Uani 0.130(4) 1 d D U P A -2
Cl2B Cl 0.807(3) 0.670(2) 0.9985(7) 0.127(8) Uani 0.130(4) 1 d D U P A -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
S1 O6 1.436(3) . ?
S1 O5 1.444(3) . ?
S1 N2 1.643(3) . ?
S1 C21 1.760(3) . ?
S2 O8 1.435(3) . ?
S2 O7 1.436(3) . ?
S2 N9 1.644(3) . ?
S2 C91 1.771(4) . ?
F32 C32 1.341(4) . ?
F33 C33 1.334(4) . ?
F34 C34 1.335(4) . ?
F35 C35 1.333(5) . ?
F36 C36 1.338(4) . ?
F82 C82 1.345(4) . ?
F83 C83 1.329(4) . ?
F84 C84 1.345(4) . ?
F85 C85 1.347(4) . ?
F86 C86 1.349(4) . ?
N2 C1 1.478(4) . ?
N2 C3 1.480(4) . ?
N9 C8 1.486(4) . ?
N9 C10 1.493(4) . ?
C1 C10B 1.503(4) . ?
C3 C31 1.514(4) . ?
C3 C4 1.543(5) . ?
C4 C4A 1.508(4) . ?
C4A C5 1.388(5) . ?
C4A C10B 1.404(5) . ?
C5 C6 1.390(5) . ?
C6 C6A 1.391(5) . ?
C6A C10A 1.403(5) . ?
C6A C7 1.507(4) . ?
C7 C8 1.540(5) . ?
C8 C81 1.522(4) . ?
C10 C10A 1.514(5) . ?
C10A C10B 1.398(4) . ?
C21 C22 1.389(5) . ?
C21 C26 1.400(5) . ?
C22 C23 1.380(5) . ?
C23 C24 1.399(6) . ?
C24 C25 1.394(6) . ?
C24 C27 1.505(6) . ?
C25 C26 1.388(6) . ?
C31 C32 1.389(5) . ?
C31 C36 1.395(5) . ?
C32 C33 1.391(5) . ?
C33 C34 1.390(6) . ?
C34 C35 1.374(6) . ?
C35 C36 1.393(5) . ?
C81 C82 1.387(5) . ?
C81 C86 1.389(5) . ?
C82 C83 1.387(5) . ?
C83 C84 1.380(6) . ?
C84 C85 1.377(5) . ?
C85 C86 1.383(5) . ?
C91 C96 1.392(5) . ?
C91 C92 1.396(6) . ?
C92 C93 1.387(6) . ?
C93 C94 1.385(6) . ?
C94 C95 1.388(6) . ?
C94 C97 1.505(6) . ?
C95 C96 1.392(5) . ?
C1A Cl1A 1.59(2) . ?
C1A Cl2A 1.62(2) . ?
C1B Cl1B 1.56(2) . ?
C1B Cl2B 1.58(2) . ?

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
O6 S1 O5 119.62(17) . . ?
O6 S1 N2 106.71(15) . . ?
O5 S1 N2 109.47(15) . . ?
O6 S1 C21 107.33(16) . . ?
O5 S1 C21 107.08(16) . . ?
N2 S1 C21 105.83(16) . . ?
O8 S2 O7 120.0(2) . . ?
O8 S2 N9 107.53(19) . . ?
O7 S2 N9 105.40(17) . . ?
O8 S2 C91 107.21(18) . . ?
O7 S2 C91 109.1(2) . . ?
N9 S2 C91 106.99(16) . . ?
C1 N2 C3 118.3(3) . . ?
C1 N2 S1 117.2(2) . . ?
C3 N2 S1 118.1(2) . . ?
C8 N9 C10 117.2(3) . . ?
C8 N9 S2 117.5(2) . . ?
C10 N9 S2 115.9(2) . . ?
N2 C1 C10B 109.6(3) . . ?
N2 C3 C31 110.3(3) . . ?
N2 C3 C4 109.5(3) . . ?
C31 C3 C4 112.9(3) . . ?
C4A C4 C3 111.4(3) . . ?
C5 C4A C10B 120.3(3) . . ?
C5 C4A C4 124.0(3) . . ?
C10B C4A C4 115.7(3) . . ?
C4A C5 C6 120.2(3) . . ?
C5 C6 C6A 120.2(3) . . ?
C6 C6A C10A 120.0(3) . . ?
C6 C6A C7 123.4(3) . . ?
C10A C6A C7 116.6(3) . . ?
C6A C7 C8 109.8(3) . . ?
N9 C8 C81 109.4(3) . . ?
N9 C8 C7 110.8(3) . . ?
C81 C8 C7 112.9(3) . . ?
N9 C10 C10A 109.5(3) . . ?
C10B C10A C6A 119.8(3) . . ?
C10B C10A C10 125.2(3) . . ?
C6A C10A C10 114.9(3) . . ?
C10A C10B C4A 119.5(3) . . ?
C10A C10B C1 125.2(3) . . ?
C4A C10B C1 115.3(3) . . ?
C22 C21 C26 121.1(3) . . ?
C22 C21 S1 120.2(3) . . ?
C26 C21 S1 118.6(3) . . ?
C23 C22 C21 119.1(3) . . ?
C22 C23 C24 121.2(4) . . ?
C25 C24 C23 118.7(4) . . ?
C25 C24 C27 120.5(4) . . ?
C23 C24 C27 120.7(4) . . ?
C26 C25 C24 121.1(4) . . ?
C25 C26 C21 118.7(3) . . ?
C32 C31 C36 116.5(3) . . ?
C32 C31 C3 121.2(3) . . ?
C36 C31 C3 122.3(3) . . ?
F32 C32 C31 120.0(3) . . ?
F32 C32 C33 117.6(3) . . ?
C31 C32 C33 122.4(3) . . ?
F33 C33 C34 120.5(3) . . ?
F33 C33 C32 120.3(4) . . ?
C34 C33 C32 119.2(3) . . ?
F34 C34 C35 120.0(4) . . ?
F34 C34 C33 120.0(4) . . ?
C35 C34 C33 120.0(3) . . ?
F35 C35 C34 119.8(3) . . ?
F35 C35 C36 120.6(3) . . ?
C34 C35 C36 119.6(4) . . ?
F36 C36 C35 117.4(3) . . ?
F36 C36 C31 120.4(3) . . ?
C35 C36 C31 122.2(3) . . ?
C82 C81 C86 115.8(3) . . ?
C82 C81 C8 121.4(3) . . ?
C86 C81 C8 122.7(3) . . ?
F82 C82 C83 117.3(3) . . ?
F82 C82 C81 119.6(3) . . ?
C83 C82 C81 123.1(3) . . ?
F83 C83 C84 120.3(3) . . ?
F83 C83 C82 120.8(4) . . ?
C84 C83 C82 118.9(3) . . ?
F84 C84 C85 119.1(4) . . ?
F84 C84 C83 121.0(3) . . ?
C85 C84 C83 119.8(3) . . ?
F85 C85 C84 120.0(3) . . ?
F85 C85 C86 120.1(3) . . ?
C84 C85 C86 119.8(3) . . ?
F86 C86 C85 117.7(3) . . ?
F86 C86 C81 119.9(3) . . ?
C85 C86 C81 122.4(3) . . ?
C96 C91 C92 120.6(4) . . ?
C96 C91 S2 118.0(3) . . ?
C92 C91 S2 121.3(3) . . ?
C93 C92 C91 119.0(4) . . ?
C94 C93 C92 121.6(4) . . ?
C93 C94 C95 118.4(4) . . ?
C93 C94 C97 122.6(4) . . ?
C95 C94 C97 119.0(4) . . ?
C94 C95 C96 121.7(4) . . ?
C91 C96 C95 118.7(4) . . ?
Cl1A C1A Cl2A 123(2) . . ?
Cl1B C1B Cl2B 127(3) . . ?

_refine_diff_density_max         0.569
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.081

