# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_zyn-4-62
_audit_block_doi                 10.5517/ccdc.csd.cc212cp6
_database_code_depnum_ccdc_archive 'CCDC 1879117'
loop_
_audit_author_name
_audit_author_address
zyn-4-62
;Nankai University
China
;
_audit_update_record             
;
2018-11-15 deposited with the CCDC.	2019-07-31 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            'C35 H33 F N3 O3 S'
_chemical_formula_weight         594.70

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'
F F 0.0727 0.0534 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   10.3351(2)
_cell_length_b                   28.7236(4)
_cell_length_c                   10.4600(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.870(2)
_cell_angle_gamma                90
_cell_volume                     2955.36(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    200.00(10)
_cell_measurement_reflns_used    9598
_cell_measurement_theta_min      4.7770
_cell_measurement_theta_max      79.0770

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_F_000             1252
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.363
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_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      200.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20413
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         5.407
_diffrn_reflns_theta_max         79.448
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             6238
_reflns_number_gt                5407
_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 2014/5 (Sheldrick, 2014)'
_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)+(0.1085P)²+1.3185P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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_number_reflns         6238
_refine_ls_number_parameters     390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.1821
_refine_ls_wR_factor_gt          0.1765
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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
S1 S 0.74994(5) 0.37373(2) 0.38173(6) 0.04022(17) Uani 1 1 d . . . . .
O3 O 0.86438(16) 0.35057(6) 0.4700(2) 0.0513(4) Uani 1 1 d . . . . .
O2 O 0.71740(19) 0.36645(6) 0.24090(19) 0.0544(5) Uani 1 1 d . . . . .
F1 F 0.6868(2) 0.13922(6) 0.3175(2) 0.0811(6) Uani 1 1 d . . . . .
N3 N 0.39408(16) 0.30684(6) 0.43830(17) 0.0363(4) Uani 1 1 d . . . . .
N2 N 0.37563(17) 0.34456(6) 0.35169(17) 0.0373(4) Uani 1 1 d . . . . .
N1 N 0.61719(17) 0.35674(6) 0.43260(18) 0.0376(4) Uani 1 1 d . . . . .
O1 O 0.5881(3) 0.39192(8) 0.8529(2) 0.0744(6) Uani 1 1 d . . . . .
C21 C 0.4825(2) 0.36731(7) 0.3507(2) 0.0362(4) Uani 1 1 d . . . . .
C20 C 0.2741(2) 0.28298(7) 0.4378(2) 0.0342(4) Uani 1 1 d . . . . .
C19 C 0.1452(2) 0.29964(8) 0.3670(2) 0.0390(4) Uani 1 1 d . . . . .
H19 H 0.135978 0.327902 0.321675 0.047 Uiso 1 1 calc R U . . .
C5 C 0.7693(2) 0.43395(8) 0.4127(2) 0.0380(4) Uani 1 1 d . . . . .
C22 C 0.5035(2) 0.31294(8) 0.5637(2) 0.0376(4) Uani 1 1 d . . . . .
H22 H 0.507840 0.284895 0.618170 0.045 Uiso 1 1 calc R U . . .
C23 C 0.6375(2) 0.31653(8) 0.5288(2) 0.0388(4) Uani 1 1 d . . . . .
C24 C 0.6591(2) 0.27022(8) 0.4672(2) 0.0397(5) Uani 1 1 d . . . . .
C17 C 0.2856(2) 0.24045(8) 0.5044(2) 0.0415(5) Uani 1 1 d . . . . .
H17 H 0.371042 0.228874 0.551132 0.050 Uiso 1 1 calc R U . . .
C11 C 0.4570(2) 0.41026(8) 0.2667(2) 0.0394(5) Uani 1 1 d . . . . .
C14 C 0.0309(2) 0.27388(9) 0.3644(2) 0.0460(5) Uani 1 1 d . . . . .
H14 H -0.054912 0.285116 0.317380 0.055 Uiso 1 1 calc R U . . .
C29 C 0.6219(2) 0.26236(8) 0.3305(2) 0.0426(5) Uani 1 1 d . . . . .
H29 H 0.589506 0.287060 0.271895 0.051 Uiso 1 1 calc R U . . .
C6 C 0.8082(2) 0.44952(9) 0.5440(2) 0.0451(5) Uani 1 1 d . . . . .
H6 H 0.817547 0.428761 0.614478 0.054 Uiso 1 1 calc R U . . .
C12 C 0.4391(2) 0.45223(8) 0.3264(3) 0.0462(5) Uani 1 1 d . . . . .
H12 H 0.448216 0.453290 0.417591 0.055 Uiso 1 1 calc R U . . .
C16 C 0.1701(3) 0.21528(9) 0.5013(2) 0.0498(6) Uani 1 1 d . . . . .
H16 H 0.178537 0.187122 0.546998 0.060 Uiso 1 1 calc R U . . .
C1AA C 0.7513(2) 0.32655(10) 0.6589(2) 0.0500(6) Uani 1 1 d . . . . .
H1AA H 0.838557 0.316373 0.665736 0.060 Uiso 1 1 calc R U . . .
C4 C 0.7570(2) 0.46434(9) 0.3076(2) 0.0465(5) Uani 1 1 d . . . . .
H4 H 0.731678 0.453566 0.219555 0.056 Uiso 1 1 calc R U . . .
C2 C 0.8206(2) 0.52791(8) 0.4656(3) 0.0461(5) Uani 1 1 d . . . . .
C10 C 0.4430(2) 0.40893(9) 0.1301(2) 0.0485(5) Uani 1 1 d . . . . .
H10 H 0.455519 0.381086 0.090026 0.058 Uiso 1 1 calc R U . . .
C28 C 0.6315(3) 0.21841(8) 0.2781(3) 0.0498(5) Uani 1 1 d . . . . .
H28 H 0.607688 0.213536 0.185884 0.060 Uiso 1 1 calc R U . . .
C15 C 0.0428(3) 0.23183(9) 0.4306(3) 0.0514(6) Uani 1 1 d . . . . .
H15 H -0.034471 0.214728 0.427766 0.062 Uiso 1 1 calc R U . . .
C3 C 0.7829(2) 0.51104(9) 0.3353(3) 0.0499(6) Uani 1 1 d . . . . .
H3 H 0.774813 0.531663 0.264745 0.060 Uiso 1 1 calc R U . . .
C25 C 0.7061(2) 0.23264(9) 0.5539(3) 0.0494(6) Uani 1 1 d . . . . .
H25 H 0.732127 0.237319 0.646333 0.059 Uiso 1 1 calc R U . . .
C0AA C 0.4790(2) 0.35480(9) 0.6445(2) 0.0457(5) Uani 1 1 d . . . . .
H0AA H 0.454511 0.381521 0.585212 0.055 Uiso 1 1 calc R U . . .
H0AB H 0.402696 0.347929 0.676941 0.055 Uiso 1 1 calc R U . . .
C7 C 0.8330(3) 0.49648(9) 0.5688(3) 0.0501(5) Uani 1 1 d . . . . .
H7 H 0.858682 0.507171 0.656955 0.060 Uiso 1 1 calc R U . . .
C26 C 0.7142(3) 0.18828(10) 0.5034(3) 0.0573(7) Uani 1 1 d . . . . .
H26 H 0.743983 0.163129 0.560916 0.069 Uiso 1 1 calc R U . . .
C18 C 0.6005(3) 0.36733(9) 0.7627(2) 0.0518(6) Uani 1 1 d . . . . .
C13 C 0.4077(3) 0.49252(9) 0.2489(3) 0.0560(6) Uani 1 1 d . . . . .
H13 H 0.396292 0.520551 0.288655 0.067 Uiso 1 1 calc R U . . .
C27 C 0.6774(3) 0.18253(8) 0.3669(3) 0.0551(6) Uani 1 1 d . . . . .
C9 C 0.4105(3) 0.44919(11) 0.0538(3) 0.0600(7) Uani 1 1 d . . . . .
H9 H 0.400018 0.448261 -0.037682 0.072 Uiso 1 1 calc R U . . .
C8 C 0.3934(3) 0.49097(11) 0.1139(3) 0.0631(8) Uani 1 1 d . . . . .
H8 H 0.372166 0.517952 0.062511 0.076 Uiso 1 1 calc R U . . .
C2AA C 0.7324(3) 0.34895(10) 0.7626(2) 0.0545(6) Uani 1 1 d . . . . .
H2AA H 0.806647 0.353175 0.838900 0.065 Uiso 1 1 calc R U . . .
C1 C 0.8494(3) 0.57870(10) 0.4970(4) 0.0636(7) Uani 1 1 d . . . . .
H1A H 0.943905 0.582725 0.545721 0.095 Uiso 1 1 calc R U . . .
H1B H 0.794987 0.589674 0.550434 0.095 Uiso 1 1 calc R U . . .
H1C H 0.827695 0.596110 0.414736 0.095 Uiso 1 1 calc R U . . .
C335 C 0.0043(4) 0.48082(13) 0.0479(4) 0.0781(9) Uani 1 1 d . . . . .
H33A H 0.093689 0.482081 0.113941 0.094 Uiso 1 1 calc R U . . .
H33B H -0.061323 0.487112 0.095079 0.094 Uiso 1 1 calc R U . . .
C334 C -0.0179(6) 0.43306(15) -0.0025(6) 0.1083(14) Uani 1 1 d . . . . .
H33C H 0.053230 0.425051 -0.041282 0.130 Uiso 1 1 calc R U . . .
H33D H -0.103836 0.431798 -0.073987 0.130 Uiso 1 1 calc R U . . .
C333 C -0.0200(5) 0.39613(14) 0.1038(4) 0.0893(12) Uani 1 1 d . . . . .
H33E H -0.030946 0.365784 0.063405 0.134 Uiso 1 1 calc R U . . .
H33F H -0.094276 0.402320 0.138275 0.134 Uiso 1 1 calc R U . . .
H33G H 0.064032 0.397292 0.175857 0.134 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 O2 1.4222(18) . ?
S1 O3 1.4226(18) . ?
S1 N1 1.6887(17) . ?
S1 C5 1.760(2) . ?
F1 C27 1.362(3) . ?
N3 N2 1.387(2) . ?
N3 C20 1.415(2) . ?
N3 C22 1.456(3) . ?
N2 C21 1.286(3) . ?
N1 C21 1.426(3) . ?
N1 C23 1.504(3) . ?
O1 C18 1.216(3) . ?
C21 C11 1.490(3) . ?
C20 C17 1.393(3) . ?
C20 C19 1.395(3) . ?
C19 C14 1.387(3) . ?
C19 H19 0.9300 . ?
C5 C4 1.379(3) . ?
C5 C6 1.381(3) . ?
C22 C0AA 1.535(3) . ?
C22 C23 1.539(3) . ?
C22 H22 0.9800 . ?
C23 C24 1.524(3) . ?
C23 C1AA 1.528(3) . ?
C24 C29 1.381(3) . ?
C24 C25 1.397(3) . ?
C17 C16 1.387(3) . ?
C17 H17 0.9300 . ?
C11 C10 1.393(3) . ?
C11 C12 1.395(3) . ?
C14 C15 1.379(4) . ?
C14 H14 0.9300 . ?
C29 C28 1.392(3) . ?
C29 H29 0.9300 . ?
C6 C7 1.383(4) . ?
C6 H6 0.9300 . ?
C12 C13 1.393(3) . ?
C12 H12 0.9300 . ?
C16 C15 1.381(4) . ?
C16 H16 0.9300 . ?
C1AA C2AA 1.326(4) . ?
C1AA H1AA 0.9300 . ?
C4 C3 1.381(4) . ?
C4 H4 0.9300 . ?
C2 C7 1.383(4) . ?
C2 C3 1.385(4) . ?
C2 C1 1.505(3) . ?
C10 C9 1.387(4) . ?
C10 H10 0.9300 . ?
C28 C27 1.371(4) . ?
C28 H28 0.9300 . ?
C15 H15 0.9300 . ?
C3 H3 0.9300 . ?
C25 C26 1.392(4) . ?
C25 H25 0.9300 . ?
C0AA C18 1.511(3) . ?
C0AA H0AA 0.9700 . ?
C0AA H0AB 0.9700 . ?
C7 H7 0.9300 . ?
C26 C27 1.369(4) . ?
C26 H26 0.9300 . ?
C18 C2AA 1.462(4) . ?
C13 C8 1.375(4) . ?
C13 H13 0.9300 . ?
C9 C8 1.391(5) . ?
C9 H9 0.9300 . ?
C8 H8 0.9300 . ?
C2AA H2AA 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C335 C334 1.462(6) . ?
C335 C335 1.474(7) 3_565 ?
C335 H33A 0.9700 . ?
C335 H33B 0.9700 . ?
C334 C333 1.542(6) . ?
C334 H33C 0.9700 . ?
C334 H33D 0.9700 . ?
C333 H33E 0.9600 . ?
C333 H33F 0.9600 . ?
C333 H33G 0.9600 . ?

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
O2 S1 O3 119.27(11) . . ?
O2 S1 N1 109.09(10) . . ?
O3 S1 N1 104.73(10) . . ?
O2 S1 C5 108.23(11) . . ?
O3 S1 C5 108.36(10) . . ?
N1 S1 C5 106.47(9) . . ?
N2 N3 C20 115.53(16) . . ?
N2 N3 C22 114.03(16) . . ?
C20 N3 C22 119.96(16) . . ?
C21 N2 N3 117.12(17) . . ?
C21 N1 C23 118.40(16) . . ?
C21 N1 S1 119.16(14) . . ?
C23 N1 S1 118.23(13) . . ?
N2 C21 N1 124.73(19) . . ?
N2 C21 C11 115.38(18) . . ?
N1 C21 C11 119.59(17) . . ?
C17 C20 C19 119.14(19) . . ?
C17 C20 N3 118.88(18) . . ?
C19 C20 N3 121.90(18) . . ?
C14 C19 C20 119.7(2) . . ?
C14 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C4 C5 C6 121.0(2) . . ?
C4 C5 S1 119.85(17) . . ?
C6 C5 S1 118.91(18) . . ?
N3 C22 C0AA 112.10(17) . . ?
N3 C22 C23 107.56(16) . . ?
C0AA C22 C23 112.97(18) . . ?
N3 C22 H22 108.0 . . ?
C0AA C22 H22 108.0 . . ?
C23 C22 H22 108.0 . . ?
N1 C23 C24 113.30(17) . . ?
N1 C23 C1AA 111.26(18) . . ?
C24 C23 C1AA 111.60(19) . . ?
N1 C23 C22 105.01(16) . . ?
C24 C23 C22 107.51(17) . . ?
C1AA C23 C22 107.72(18) . . ?
C29 C24 C25 118.5(2) . . ?
C29 C24 C23 123.38(19) . . ?
C25 C24 C23 117.8(2) . . ?
C16 C17 C20 120.3(2) . . ?
C16 C17 H17 119.8 . . ?
C20 C17 H17 119.8 . . ?
C10 C11 C12 119.8(2) . . ?
C10 C11 C21 121.8(2) . . ?
C12 C11 C21 118.38(19) . . ?
C15 C14 C19 120.9(2) . . ?
C15 C14 H14 119.6 . . ?
C19 C14 H14 119.6 . . ?
C24 C29 C28 121.7(2) . . ?
C24 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C5 C6 C7 118.9(2) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
C13 C12 C11 119.8(2) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C15 C16 C17 120.3(2) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C2AA C1AA C23 123.6(2) . . ?
C2AA C1AA H1AA 118.2 . . ?
C23 C1AA H1AA 118.2 . . ?
C5 C4 C3 118.9(2) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C7 C2 C3 118.1(2) . . ?
C7 C2 C1 119.9(3) . . ?
C3 C2 C1 122.1(3) . . ?
C9 C10 C11 119.9(3) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C27 C28 C29 117.8(2) . . ?
C27 C28 H28 121.1 . . ?
C29 C28 H28 121.1 . . ?
C14 C15 C16 119.6(2) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C4 C3 C2 121.6(2) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C26 C25 C24 120.7(2) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C18 C0AA C22 113.6(2) . . ?
C18 C0AA H0AA 108.8 . . ?
C22 C0AA H0AA 108.8 . . ?
C18 C0AA H0AB 108.8 . . ?
C22 C0AA H0AB 108.8 . . ?
H0AA C0AA H0AB 107.7 . . ?
C6 C7 C2 121.5(2) . . ?
C6 C7 H7 119.2 . . ?
C2 C7 H7 119.2 . . ?
C27 C26 C25 118.4(2) . . ?
C27 C26 H26 120.8 . . ?
C25 C26 H26 120.8 . . ?
O1 C18 C2AA 122.0(3) . . ?
O1 C18 C0AA 120.9(3) . . ?
C2AA C18 C0AA 117.0(2) . . ?
C8 C13 C12 120.2(3) . . ?
C8 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
F1 C27 C26 118.5(2) . . ?
F1 C27 C28 118.6(3) . . ?
C26 C27 C28 122.9(2) . . ?
C10 C9 C8 120.1(2) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C13 C8 C9 120.2(2) . . ?
C13 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C1AA C2AA C18 123.2(2) . . ?
C1AA C2AA H2AA 118.4 . . ?
C18 C2AA H2AA 118.4 . . ?
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 . . ?
C334 C335 C335 119.1(4) . 3_565 ?
C334 C335 H33A 107.5 . . ?
C335 C335 H33A 107.5 3_565 . ?
C334 C335 H33B 107.5 . . ?
C335 C335 H33B 107.5 3_565 . ?
H33A C335 H33B 107.0 . . ?
C335 C334 C333 114.9(4) . . ?
C335 C334 H33C 108.6 . . ?
C333 C334 H33C 108.6 . . ?
C335 C334 H33D 108.6 . . ?
C333 C334 H33D 108.6 . . ?
H33C C334 H33D 107.5 . . ?
C334 C333 H33E 109.5 . . ?
C334 C333 H33F 109.5 . . ?
H33E C333 H33F 109.5 . . ?
C334 C333 H33G 109.5 . . ?
H33E C333 H33G 109.5 . . ?
H33F C333 H33G 109.5 . . ?

_refine_diff_density_max         1.667
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.060

