# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_xcalibur
_database_code_depnum_ccdc_archive 'CCDC 1969217'
loop_
_audit_author_name
_audit_author_address
'Tsunayoshi Takehara'
;The Comprehensive Analysis Center (CAC), ISIR, Osaka University
Japan
;
_audit_update_record             
;
2019-12-01 deposited with the CCDC.	2020-01-17 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C30 H26 F4 N4 S3'
_chemical_formula_moiety         'C30 H26 F4 N4 S3'
_chemical_formula_weight         614.74
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   8.2570(3)
_cell_length_b                   9.0227(4)
_cell_length_c                   21.3394(7)
_cell_angle_alpha                81.011(3)
_cell_angle_beta                 88.974(3)
_cell_angle_gamma                64.635(4)
_cell_volume                     1416.75(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11080
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      30.79
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            darkgreen
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.047
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             636.00
_exptl_absorpt_coefficient_mu    0.316
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_T_max  0.985

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

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            25809
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_theta_max         31.030
_diffrn_reflns_theta_min         2.734
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.875
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7915
_reflns_number_gt                6588
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.1098
_refine_ls_wR_factor_gt          0.1034
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7915
_refine_ls_number_parameters     372
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0586P)²+0.7274P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.95
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL 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
S1 S 0.81309(5) 0.43211(4) 0.38275(2) 0.01298(8) Uani 1 1 d . . . . .
S2 S 0.45264(5) 0.20109(5) 0.35298(2) 0.01428(8) Uani 1 1 d . . . . .
S3 S 1.12340(5) 0.60201(5) 0.24408(2) 0.01499(9) Uani 1 1 d . . . . .
F26 F 0.38736(13) 0.23925(13) 0.53080(4) 0.0232(2) Uani 1 1 d . . . . .
F27 F 0.63565(13) 0.35551(13) 0.48152(4) 0.0211(2) Uani 1 1 d . . . . .
F28 F 1.03698(13) 0.55945(12) 0.42307(4) 0.01860(19) Uani 1 1 d . . . . .
F29 F 1.29079(13) 0.68669(12) 0.39657(4) 0.01908(19) Uani 1 1 d . . . . .
N22 N 0.12356(18) 0.04105(17) 0.33808(7) 0.0200(3) Uani 1 1 d . . . . .
N23 N 0.1038(2) 0.0808(2) 0.54361(7) 0.0260(3) Uani 1 1 d . . . . .
N24 N 1.55987(18) 0.82581(17) 0.31821(7) 0.0217(3) Uani 1 1 d . . . . .
N25 N 1.4267(3) 0.7075(2) 0.14084(8) 0.0364(4) Uani 1 1 d . . . . .
C4 C 0.35993(19) 0.18136(18) 0.42588(7) 0.0139(3) Uani 1 1 d . . . . .
C5 C 0.23436(19) 0.11802(18) 0.43478(7) 0.0153(3) Uani 1 1 d . . . . .
C6 C 0.43259(19) 0.24048(19) 0.47079(7) 0.0150(3) Uani 1 1 d . . . . .
C7 C 0.55155(19) 0.29788(18) 0.44645(7) 0.0145(3) Uani 1 1 d . . . . .
C8 C 0.58262(18) 0.29080(17) 0.38100(7) 0.0127(3) Uani 1 1 d . . . . .
C9 C 0.69595(18) 0.34501(17) 0.34607(7) 0.0124(3) Uani 1 1 d . . . . .
C10 C 0.73268(18) 0.34529(17) 0.27993(7) 0.0129(3) Uani 1 1 d . . . . .
C11 C 0.84860(18) 0.41586(18) 0.26118(7) 0.0131(3) Uani 1 1 d . . . . .
C12 C 0.90711(18) 0.47188(17) 0.31224(7) 0.0129(3) Uani 1 1 d . . . . .
C13 C 1.02187(19) 0.54813(18) 0.31140(7) 0.0134(3) Uani 1 1 d . . . . .
C14 C 1.08545(19) 0.59010(18) 0.36457(7) 0.0143(3) Uani 1 1 d . . . . .
C15 C 1.20697(19) 0.65369(18) 0.35193(7) 0.0148(3) Uani 1 1 d . . . . .
C16 C 1.24738(19) 0.67023(18) 0.28729(7) 0.0145(3) Uani 1 1 d . . . . .
C17 C 1.3678(2) 0.72484(18) 0.25895(7) 0.0160(3) Uani 1 1 d . . . . .
C18 C 0.1612(2) 0.09948(19) 0.49501(8) 0.0178(3) Uani 1 1 d . . . . .
C19 C 0.17137(19) 0.07302(18) 0.38217(7) 0.0157(3) Uani 1 1 d . . . . .
C20 C 1.4713(2) 0.78195(19) 0.29278(7) 0.0171(3) Uani 1 1 d . . . . .
C21 C 1.3996(2) 0.7184(2) 0.19312(8) 0.0223(3) Uani 1 1 d . . . . .
C30 C 0.65818(19) 0.27002(18) 0.23676(7) 0.0144(3) Uani 1 1 d . . . . .
H30A H 0.6612 0.3190 0.1921 0.017 Uiso 1 1 calc R U . . .
H30B H 0.5312 0.2986 0.2458 0.017 Uiso 1 1 calc R U . . .
C31 C 0.91553(19) 0.42488(19) 0.19549(7) 0.0148(3) Uani 1 1 d . . . . .
H31A H 0.9261 0.5309 0.1839 0.018 Uiso 1 1 calc R U . . .
H31B H 0.8269 0.4245 0.1650 0.018 Uiso 1 1 calc R U . . .
C32 C 0.7634(2) 0.07931(19) 0.24457(7) 0.0165(3) Uani 1 1 d . . . . .
H32A H 0.8921 0.0503 0.2388 0.020 Uiso 1 1 calc R U . . .
H32B H 0.7523 0.0296 0.2883 0.020 Uiso 1 1 calc R U . . .
C33 C 1.0994(2) 0.27871(19) 0.18995(7) 0.0172(3) Uani 1 1 d . . . . .
H33A H 1.1904 0.2854 0.2175 0.021 Uiso 1 1 calc R U . . .
H33B H 1.0918 0.1727 0.2055 0.021 Uiso 1 1 calc R U . . .
C34 C 0.6959(2) 0.00507(19) 0.19697(7) 0.0171(3) Uani 1 1 d . . . . .
H34A H 0.7482 -0.1171 0.2101 0.021 Uiso 1 1 calc R U . . .
H34B H 0.5639 0.0481 0.1986 0.021 Uiso 1 1 calc R U . . .
C35 C 1.1607(2) 0.2779(2) 0.12189(7) 0.0193(3) Uani 1 1 d . . . . .
C36 C 0.7414(2) 0.0431(2) 0.12870(8) 0.0231(3) Uani 1 1 d . . . . .
H36A H 0.8702 0.0187 0.1279 0.028 Uiso 1 1 calc R U . . .
H36B H 0.6711 0.1631 0.1126 0.028 Uiso 1 1 calc R U . . .
C37 C 0.7024(2) -0.0572(2) 0.08477(8) 0.0234(3) Uani 1 1 d . . . . .
C38 C 1.1900(2) 0.4300(2) 0.09347(7) 0.0202(3) Uani 1 1 d . . . . .
H38A H 1.0764 0.5311 0.0936 0.024 Uiso 1 1 calc R U . . .
H38B H 1.2809 0.4380 0.1206 0.024 Uiso 1 1 calc R U . . .
C39 C 1.2519(2) 0.4250(2) 0.02590(8) 0.0210(3) Uani 1 1 d . . . . .
H39A H 1.3711 0.3299 0.0262 0.025 Uiso 1 1 calc R U . . .
H39B H 1.1667 0.4070 -0.0006 0.025 Uiso 1 1 calc R U . . .
C40 C 1.2642(2) 0.5845(2) -0.00353(9) 0.0279(4) Uani 1 1 d . . . . .
H40A H 1.3112 0.5732 -0.0459 0.033 Uiso 1 1 calc R U . . .
H40B H 1.3447 0.6051 0.0234 0.033 Uiso 1 1 calc R U . . .
H40C H 1.1445 0.6777 -0.0071 0.033 Uiso 1 1 calc R U . . .
C41 C 0.7432(3) -0.0161(2) 0.01626(8) 0.0288(4) Uani 1 1 d . . . . .
H41A H 0.8698 -0.0373 0.0143 0.035 Uiso 1 1 calc R U . . .
H41B H 0.6673 0.1014 -0.0001 0.035 Uiso 1 1 calc R U . . .
H41C H 0.7189 -0.0858 -0.0096 0.035 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.1 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.1'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C12 1.7388(15) . ?
S1 C9 1.7426(14) . ?
S2 C4 1.7393(15) . ?
S2 C8 1.7559(15) . ?
S3 C16 1.7402(15) . ?
S3 C13 1.7580(15) . ?
F26 C6 1.3272(16) . ?
F27 C7 1.3275(16) . ?
F28 C14 1.3283(16) . ?
F29 C15 1.3282(16) . ?
N22 C19 1.149(2) . ?
N23 C18 1.151(2) . ?
N24 C20 1.147(2) . ?
N25 C21 1.145(2) . ?
C4 C5 1.380(2) . ?
C4 C6 1.420(2) . ?
C5 C18 1.427(2) . ?
C5 C19 1.428(2) . ?
C6 C7 1.355(2) . ?
C7 C8 1.4218(19) . ?
C8 C9 1.387(2) . ?
C9 C10 1.4381(19) . ?
C10 C11 1.382(2) . ?
C10 C30 1.5040(19) . ?
C11 C12 1.4410(19) . ?
C11 C31 1.5006(19) . ?
C12 C13 1.388(2) . ?
C13 C14 1.426(2) . ?
C14 C15 1.358(2) . ?
C15 C16 1.414(2) . ?
C16 C17 1.380(2) . ?
C17 C20 1.426(2) . ?
C17 C21 1.430(2) . ?
C30 C32 1.542(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C33 1.544(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C34 1.531(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C35 1.529(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C36 1.522(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C38 1.526(2) . ?
C36 C37 1.526(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C41 1.520(2) . ?
C38 C39 1.522(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.522(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 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
C12 S1 C9 92.06(7) . . ?
C4 S2 C8 93.40(7) . . ?
C16 S3 C13 93.50(7) . . ?
C5 C4 C6 128.28(14) . . ?
C5 C4 S2 122.27(11) . . ?
C6 C4 S2 109.45(11) . . ?
C4 C5 C18 121.97(14) . . ?
C4 C5 C19 119.58(14) . . ?
C18 C5 C19 118.43(13) . . ?
F26 C6 C7 123.57(13) . . ?
F26 C6 C4 122.81(13) . . ?
C7 C6 C4 113.61(13) . . ?
F27 C7 C6 122.28(13) . . ?
F27 C7 C8 121.89(13) . . ?
C6 C7 C8 115.83(13) . . ?
C9 C8 C7 125.74(13) . . ?
C9 C8 S2 126.57(11) . . ?
C7 C8 S2 107.69(10) . . ?
C8 C9 C10 129.39(13) . . ?
C8 C9 S1 119.55(11) . . ?
C10 C9 S1 111.04(10) . . ?
C11 C10 C9 112.89(12) . . ?
C11 C10 C30 123.90(13) . . ?
C9 C10 C30 123.16(13) . . ?
C10 C11 C12 113.04(13) . . ?
C10 C11 C31 123.77(13) . . ?
C12 C11 C31 123.10(13) . . ?
C13 C12 C11 129.33(14) . . ?
C13 C12 S1 119.71(11) . . ?
C11 C12 S1 110.96(10) . . ?
C12 C13 C14 126.83(14) . . ?
C12 C13 S3 125.56(11) . . ?
C14 C13 S3 107.55(10) . . ?
F28 C14 C15 122.39(13) . . ?
F28 C14 C13 121.99(13) . . ?
C15 C14 C13 115.50(13) . . ?
F29 C15 C14 123.41(14) . . ?
F29 C15 C16 122.37(13) . . ?
C14 C15 C16 114.05(13) . . ?
C17 C16 C15 128.92(14) . . ?
C17 C16 S3 121.67(12) . . ?
C15 C16 S3 109.37(11) . . ?
C16 C17 C20 123.22(14) . . ?
C16 C17 C21 119.85(14) . . ?
C20 C17 C21 116.86(13) . . ?
N23 C18 C5 178.48(17) . . ?
N22 C19 C5 176.95(17) . . ?
N24 C20 C17 177.18(16) . . ?
N25 C21 C17 177.65(19) . . ?
C10 C30 C32 112.71(12) . . ?
C10 C30 H30A 109.0 . . ?
C32 C30 H30A 109.0 . . ?
C10 C30 H30B 109.0 . . ?
C32 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C11 C31 C33 112.48(12) . . ?
C11 C31 H31A 109.1 . . ?
C33 C31 H31A 109.1 . . ?
C11 C31 H31B 109.1 . . ?
C33 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
C34 C32 C30 112.39(12) . . ?
C34 C32 H32A 109.1 . . ?
C30 C32 H32A 109.1 . . ?
C34 C32 H32B 109.1 . . ?
C30 C32 H32B 109.1 . . ?
H32A C32 H32B 107.9 . . ?
C35 C33 C31 112.86(13) . . ?
C35 C33 H33A 109.0 . . ?
C31 C33 H33A 109.0 . . ?
C35 C33 H33B 109.0 . . ?
C31 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C36 C34 C32 114.24(13) . . ?
C36 C34 H34A 108.7 . . ?
C32 C34 H34A 108.7 . . ?
C36 C34 H34B 108.7 . . ?
C32 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
C38 C35 C33 114.50(13) . . ?
C34 C36 C37 112.77(14) . . ?
C34 C36 H36A 109.0 . . ?
C37 C36 H36A 109.0 . . ?
C34 C36 H36B 109.0 . . ?
C37 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
C41 C37 C36 112.81(14) . . ?
C39 C38 C35 113.20(13) . . ?
C39 C38 H38A 108.9 . . ?
C35 C38 H38A 108.9 . . ?
C39 C38 H38B 108.9 . . ?
C35 C38 H38B 108.9 . . ?
H38A C38 H38B 107.8 . . ?
C40 C39 C38 112.25(14) . . ?
C40 C39 H39A 109.2 . . ?
C38 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
C38 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 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
C8 S2 C4 C5 178.29(13) . . . . ?
C8 S2 C4 C6 -1.19(11) . . . . ?
C6 C4 C5 C18 -1.7(2) . . . . ?
S2 C4 C5 C18 178.88(11) . . . . ?
C6 C4 C5 C19 176.69(14) . . . . ?
S2 C4 C5 C19 -2.7(2) . . . . ?
C5 C4 C6 F26 1.2(2) . . . . ?
S2 C4 C6 F26 -179.39(11) . . . . ?
C5 C4 C6 C7 -178.79(15) . . . . ?
S2 C4 C6 C7 0.66(16) . . . . ?
F26 C6 C7 F27 1.2(2) . . . . ?
C4 C6 C7 F27 -178.83(13) . . . . ?
F26 C6 C7 C8 -179.51(13) . . . . ?
C4 C6 C7 C8 0.4(2) . . . . ?
F27 C7 C8 C9 -1.9(2) . . . . ?
C6 C7 C8 C9 178.86(14) . . . . ?
F27 C7 C8 S2 177.98(11) . . . . ?
C6 C7 C8 S2 -1.30(16) . . . . ?
C4 S2 C8 C9 -178.77(13) . . . . ?
C4 S2 C8 C7 1.39(11) . . . . ?
C7 C8 C9 C10 -178.78(14) . . . . ?
S2 C8 C9 C10 1.4(2) . . . . ?
C7 C8 C9 S1 -0.5(2) . . . . ?
S2 C8 C9 S1 179.66(8) . . . . ?
C12 S1 C9 C8 -177.70(12) . . . . ?
C12 S1 C9 C10 0.85(11) . . . . ?
C8 C9 C10 C11 177.49(14) . . . . ?
S1 C9 C10 C11 -0.88(15) . . . . ?
C8 C9 C10 C30 -4.9(2) . . . . ?
S1 C9 C10 C30 176.75(11) . . . . ?
C9 C10 C11 C12 0.42(18) . . . . ?
C30 C10 C11 C12 -177.19(12) . . . . ?
C9 C10 C11 C31 177.12(12) . . . . ?
C30 C10 C11 C31 -0.5(2) . . . . ?
C10 C11 C12 C13 -179.88(14) . . . . ?
C31 C11 C12 C13 3.4(2) . . . . ?
C10 C11 C12 S1 0.23(16) . . . . ?
C31 C11 C12 S1 -176.50(11) . . . . ?
C9 S1 C12 C13 179.48(12) . . . . ?
C9 S1 C12 C11 -0.62(11) . . . . ?
C11 C12 C13 C14 -175.06(14) . . . . ?
S1 C12 C13 C14 4.8(2) . . . . ?
C11 C12 C13 S3 1.9(2) . . . . ?
S1 C12 C13 S3 -178.25(8) . . . . ?
C16 S3 C13 C12 -175.83(13) . . . . ?
C16 S3 C13 C14 1.59(11) . . . . ?
C12 C13 C14 F28 -0.5(2) . . . . ?
S3 C13 C14 F28 -177.90(11) . . . . ?
C12 C13 C14 C15 175.57(14) . . . . ?
S3 C13 C14 C15 -1.81(16) . . . . ?
F28 C14 C15 F29 1.7(2) . . . . ?
C13 C14 C15 F29 -174.32(13) . . . . ?
F28 C14 C15 C16 177.16(12) . . . . ?
C13 C14 C15 C16 1.09(19) . . . . ?
F29 C15 C16 C17 -2.2(2) . . . . ?
C14 C15 C16 C17 -177.71(15) . . . . ?
F29 C15 C16 S3 175.66(11) . . . . ?
C14 C15 C16 S3 0.20(16) . . . . ?
C13 S3 C16 C17 177.03(13) . . . . ?
C13 S3 C16 C15 -1.06(11) . . . . ?
C15 C16 C17 C20 -2.5(2) . . . . ?
S3 C16 C17 C20 179.84(11) . . . . ?
C15 C16 C17 C21 174.56(15) . . . . ?
S3 C16 C17 C21 -3.1(2) . . . . ?
C11 C10 C30 C32 97.75(17) . . . . ?
C9 C10 C30 C32 -79.61(17) . . . . ?
C10 C11 C31 C33 -94.83(16) . . . . ?
C12 C11 C31 C33 81.55(17) . . . . ?
C10 C30 C32 C34 -175.60(12) . . . . ?
C11 C31 C33 C35 174.70(12) . . . . ?
C30 C32 C34 C36 71.00(17) . . . . ?
C31 C33 C35 C38 62.53(18) . . . . ?
C32 C34 C36 C37 169.76(14) . . . . ?
C34 C36 C37 C41 178.51(14) . . . . ?
C33 C35 C38 C39 179.67(13) . . . . ?
C35 C38 C39 C40 174.89(14) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1969218'
loop_
_audit_author_name
_audit_author_address
'Shin-ichiro Kato'
;Department of Materials Science, School of Engineering, The University of Shiga Prefecture
Japan
;
_audit_update_record             
;
2019-12-01 deposited with the CCDC.	2020-01-17 downloaded from the CCDC.
;
_audit_creation_date             2018-11-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C30 H26 F4 N4 S3), C44 H54 Si2, C H Cl3'
_chemical_formula_sum            'C105 H107 Cl3 F8 N8 S6 Si2'
_chemical_formula_weight         1987.87
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.202(2)
_cell_length_b                   13.371(3)
_cell_length_c                   16.093(4)
_cell_angle_alpha                79.159(6)
_cell_angle_beta                 82.725(8)
_cell_angle_gamma                77.136(7)
_cell_volume                     2504.2(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5233
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      3.1693
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.869
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_unetI/netI     0.0689
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19679
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.169
_diffrn_ambient_temperature      113.35
_diffrn_detector                 'PLATUS 200K area detector'
_diffrn_detector_area_resol_mean 14.7059
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'AFC Mercury'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              micromax007
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7805
_reflns_number_total             11266
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     791
_refine_ls_number_reflns         11266
_refine_ls_number_restraints     391
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0710
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1064P)²+1.2532P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1862
_refine_ls_wR_factor_ref         0.2151
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C29A-C28A = C29-C28 = C30A-C29A = C30-C29 = C28-C27 = C28A-C27A = C27A-C26A =
 C27-C26 = C26A-C25A = C26-C25
 1.54 with sigma of 0.02
 C20-C19 = C21-C20 = C22-C21 = C23-C22 = C24-C23
 1.54 with sigma of 0.02
 C20-C22
 2.45 with sigma of 0.04
 C21-C23
 2.45 with sigma of 0.04
 C22-C24
 2.45 with sigma of 0.04
 C30-C29 \\sim C30A-C29A
 with sigma of 0.02
 C29-C28 \\sim C29A-C28
 with sigma of 0.02
 C29-C28A \\sim C29A-C28A
 with sigma of 0.02
 C30-C28 \\sim C30A-C28
 with sigma of 0.04
 C30-C28A \\sim C30A-C28A
 with sigma of 0.04
 Si1-C47 \\sim Si1-C47A
 with sigma of 0.02
 Si1-C50 \\sim Si1-C50A
 with sigma of 0.02
 C51-C50 \\sim C51A-C50A
 with sigma of 0.02
 C47-C48 \\sim C47A-C48A
 with sigma of 0.02
 C47-C49 \\sim C47A-C49A
 with sigma of 0.02
 C50-C52 \\sim C50A-C52A
 with sigma of 0.02
 Si1-C51 \\sim Si1-C51A
 with sigma of 0.04
 Si1-C48 \\sim Si1-C48A
 with sigma of 0.04
 Si1-C49 \\sim Si1-C49A
 with sigma of 0.04
 Si1-C52 \\sim Si1-C52A
 with sigma of 0.04
 C51-C52 \\sim C51A-C52A
 with sigma of 0.04
 C48-C49 \\sim C48A-C49A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C25 \\sim C26 \\sim C27 \\sim C28A \\sim C26A \\sim C25A \\sim C30 \\sim C29
\\sim C28 \\sim C27A \\sim C29A \\sim C30A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
C47 \\sim C48 \\sim C48A \\sim C47A \\sim C49 \\sim C49A \\sim C51 \\sim C50
\\sim C52 \\sim C51A \\sim C50A \\sim C52A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 C25, C26, C30, C29, C27, C28, C27A, C28A, C26A, C25A, C29A, C30A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C50, C52, C51A, C50A, C52A, C51, C47, C49, C47A, C49A, C48, C48A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C27A)=Sof(H27C)=Sof(H27D)=Sof(C28A)=Sof(H28C)=Sof(H28D)=Sof(C26A)=
 Sof(H26C)=Sof(H26D)=Sof(C25A)=Sof(H25C)=Sof(H25D)=Sof(C29A)=Sof(H29C)=
 Sof(H29D)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(1)
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C30)=Sof(H30A)=
 Sof(H30B)=Sof(H30C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C27)=Sof(H27A)=Sof(H27B)=
 Sof(C28)=Sof(H28A)=Sof(H28B)=FVAR(1)
 Sof(C48A)=Sof(H48D)=Sof(H48E)=Sof(H48F)=Sof(C47A)=Sof(H47A)=Sof(C49A)=
 Sof(H49D)=Sof(H49E)=Sof(H49F)=Sof(C51A)=Sof(H51D)=Sof(H51E)=Sof(H51F)=
 Sof(C50A)=Sof(H50A)=Sof(C52A)=Sof(H52D)=Sof(H52E)=Sof(H52F)=1-FVAR(2)
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C47)=Sof(H47)=Sof(C48)=Sof(H48A)=
 Sof(H48B)=Sof(H48C)=Sof(C50)=Sof(H50)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=
 Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=FVAR(2)
 Fixed Sof: Cl3(0.5) Cl1(0.5) Cl2(0.5) C53(0.5) H53(0.5) C20A(0.5) H20A(0.5)
 H20B(0.5) C23A(0.5) H23A(0.5) H23B(0.5) C21A(0.5) H21A(0.5) H21B(0.5)
 C19A(0.5) H19A(0.5) H19B(0.5) C22A(0.5) H22A(0.5) H22B(0.5) C24A(0.5)
 H24A(0.5) H24B(0.5) H24C(0.5) C21(0.5) H21C(0.5) H21D(0.5) C23(0.5) H23C(0.5)
 H23D(0.5) C22(0.5) H22C(0.5) H22D(0.5) C24(0.5) H24D(0.5) H24E(0.5) H24F(0.5)
 C20(0.5) H20C(0.5) H20D(0.5) C19(0.5) H19C(0.5) H19D(0.5)
6.a Ternary CH refined with riding coordinates:
 C44(H44), C47(H47), C50(H50), C53(H53), C47A(H47A), C50A(H50A)
6.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B), C29(H29A,H29B), C27(H27A,H27B), C28(H28A,
 H28B), C27A(H27C,H27D), C28A(H28C,H28D), C20A(H20A,H20B), C23A(H23A,H23B),
 C21A(H21A,H21B), C19A(H19A,H19B), C22A(H22A,H22B), C26A(H26C,H26D), C25A(H25C,
 H25D), C29A(H29C,H29D), C21(H21C,H21D), C23(H23C,H23D), C22(H22C,H22D),
 C20(H20C,H20D), C19(H19C,H19D)
6.c Aromatic/amide H refined with riding coordinates:
 C33(H33), C40(H40), C38(H38), C35(H35), C37(H37), C36(H36)
6.d Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C48(H48A,H48B,H48C), C46(H46A,H46B,H46C), C30(H30A,H30B,
 H30C), C45(H45A,H45B,H45C), C49(H49A,H49B,H49C), C52(H52A,H52B,H52C),
 C24A(H24A,H24B,H24C), C30A(H30D,H30E,H30F), C48A(H48D,H48E,H48F), C49A(H49D,
 H49E,H49F), C51A(H51D,H51E,H51F), C52A(H52D,H52E,H52F), C24(H24D,H24E,H24F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.20642(6) 0.09334(6) 0.54666(5) 0.03435(19) Uani 1 1 d . . . . .
S2 S 0.33543(6) 0.21449(7) 0.74284(5) 0.0399(2) Uani 1 1 d . . . . .
S3 S 0.13798(6) -0.21920(6) 0.55817(6) 0.0409(2) Uani 1 1 d . . . . .
Si1 Si 0.66832(7) -0.29517(7) 0.79822(5) 0.0328(2) Uani 1 1 d D . . . .
F1 F 0.24937(15) 0.29216(14) 0.51283(11) 0.0403(4) Uani 1 1 d . . . . .
F3 F 0.12329(15) 0.04594(14) 0.40867(12) 0.0428(4) Uani 1 1 d . . . . .
F4 F 0.04736(15) -0.09472(15) 0.33348(12) 0.0455(5) Uani 1 1 d . . . . .
F2 F 0.33432(15) 0.44888(14) 0.56074(12) 0.0425(4) Uani 1 1 d . . . . .
Cl3 Cl 0.09359(19) -0.09886(19) 1.14684(13) 0.0665(5) Uani 0.5 1 d . . P A 1
Cl1 Cl -0.00049(18) -0.1629(2) 1.01623(15) 0.0707(6) Uani 0.5 1 d . . P A 1
Cl2 Cl 0.1890(2) -0.2970(2) 1.09516(18) 0.0891(8) Uani 0.5 1 d . . P A 1
C41 C 0.45372(19) -0.0296(2) 0.43347(17) 0.0281(6) Uani 1 1 d . . . . .
C32 C 0.4819(2) -0.1039(2) 0.50914(17) 0.0280(6) Uani 1 1 d . . . . .
C33 C 0.4625(2) -0.2053(2) 0.51563(18) 0.0299(6) Uani 1 1 d . . . . .
H33 H 0.481060 -0.254419 0.565253 0.036 Uiso 1 1 calc R . . . .
C31 C 0.5283(2) -0.0732(2) 0.57448(16) 0.0277(6) Uani 1 1 d . . . . .
C40 C 0.4071(2) -0.0616(2) 0.36930(17) 0.0313(6) Uani 1 1 d . . . . .
H40 H 0.387682 -0.012992 0.319607 0.038 Uiso 1 1 calc R . . . .
C38 C 0.3411(2) -0.1935(2) 0.31106(19) 0.0352(6) Uani 1 1 d . . . . .
H38 H 0.322011 -0.145828 0.260811 0.042 Uiso 1 1 calc R . . . .
C34 C 0.4173(2) -0.2356(2) 0.45206(18) 0.0304(6) Uani 1 1 d . . . . .
C39 C 0.3890(2) -0.1607(2) 0.37638(18) 0.0316(6) Uani 1 1 d . . . . .
N4 N -0.0206(3) -0.3022(3) 0.3026(2) 0.0555(8) Uani 1 1 d . . . . .
C7 C 0.3237(2) 0.3608(2) 0.61237(19) 0.0345(6) Uani 1 1 d . . . . .
C35 C 0.3966(2) -0.3383(2) 0.45806(19) 0.0357(6) Uani 1 1 d . . . . .
H35 H 0.415280 -0.388392 0.507119 0.043 Uiso 1 1 calc R . . . .
C42 C 0.5622(2) -0.1467(2) 0.64818(17) 0.0302(6) Uani 1 1 d . . . . .
C5 C 0.2852(2) 0.1927(2) 0.65148(19) 0.0349(6) Uani 1 1 d . . . . .
C37 C 0.3231(2) -0.2917(3) 0.3207(2) 0.0388(7) Uani 1 1 d . . . . .
H37 H 0.291414 -0.311928 0.277034 0.047 Uiso 1 1 calc R . . . .
C8 C 0.3569(2) 0.3374(2) 0.69585(19) 0.0356(6) Uani 1 1 d . . . . .
C16 C 0.0588(2) -0.3049(3) 0.4431(2) 0.0407(7) Uani 1 1 d . . . . .
C13 C 0.1200(2) -0.0509(2) 0.4478(2) 0.0364(7) Uani 1 1 d . . . . .
N3 N 0.0921(2) -0.4736(2) 0.5525(2) 0.0569(8) Uani 1 1 d . . . . .
C1 C 0.2554(2) 0.1024(3) 0.6415(2) 0.0367(7) Uani 1 1 d . . . . .
C43 C 0.5962(2) -0.2060(2) 0.70995(18) 0.0345(6) Uani 1 1 d . . . . .
C15 C 0.0873(2) -0.2185(2) 0.4624(2) 0.0372(7) Uani 1 1 d . . . . .
C6 C 0.2843(2) 0.2839(2) 0.58958(19) 0.0344(6) Uani 1 1 d . . . . .
C12 C 0.1563(2) -0.0898(2) 0.5306(2) 0.0378(7) Uani 1 1 d . . . . .
N2 N 0.4394(3) 0.5784(3) 0.6722(2) 0.0572(8) Uani 1 1 d . . . . .
C9 C 0.4014(3) 0.3970(3) 0.7386(2) 0.0406(7) Uani 1 1 d . . . . .
C17 C 0.0762(2) -0.4001(3) 0.5032(2) 0.0428(8) Uani 1 1 d . . . . .
C18 C 0.0150(3) -0.3044(3) 0.3651(2) 0.0430(8) Uani 1 1 d . . . . .
C14 C 0.0834(2) -0.1186(2) 0.4117(2) 0.0379(7) Uani 1 1 d . . . . .
C36 C 0.3511(2) -0.3651(3) 0.3953(2) 0.0384(7) Uani 1 1 d . . . . .
H36 H 0.337691 -0.433487 0.400897 0.046 Uiso 1 1 calc R . . . .
C11 C 0.4216(3) 0.4973(3) 0.7008(2) 0.0441(8) Uani 1 1 d . . . . .
C4 C 0.1972(2) -0.0367(2) 0.5815(2) 0.0372(7) Uani 1 1 d . . . . .
C3 C 0.2361(3) -0.0724(3) 0.6644(2) 0.0477(9) Uani 1 1 d . . . . .
C2 C 0.2642(3) 0.0049(3) 0.6986(2) 0.0475(9) Uani 1 1 d . . . . .
C44 C 0.7992(3) -0.3705(3) 0.7466(2) 0.0491(8) Uani 1 1 d . . . . .
H44 H 0.846251 -0.412509 0.792536 0.059 Uiso 1 1 calc R . . . .
C10 C 0.4329(3) 0.3582(3) 0.8228(2) 0.0538(9) Uani 1 1 d . . . . .
N1 N 0.4575(4) 0.3235(4) 0.8902(2) 0.0808(12) Uani 1 1 d . . . . .
C51 C 0.7617(16) -0.2703(18) 0.9466(11) 0.052(4) Uani 0.504(9) 1 d D U P B 1
H51A H 0.703880 -0.303838 0.981505 0.078 Uiso 0.504(9) 1 calc GR . P B 1
H51B H 0.784312 -0.223286 0.978098 0.078 Uiso 0.504(9) 1 calc GR . P B 1
H51C H 0.827533 -0.323530 0.932816 0.078 Uiso 0.504(9) 1 calc GR . P B 1
C25 C 0.2545(4) -0.1853(5) 0.7018(4) 0.0438(15) Uani 0.738(7) 1 d D U P C 1
H25A H 0.323422 -0.203306 0.732438 0.053 Uiso 0.738(7) 1 calc R . P C 1
H25B H 0.268803 -0.225989 0.654672 0.053 Uiso 0.738(7) 1 calc R . P C 1
C47 C 0.5611(9) -0.3661(9) 0.8574(8) 0.043(3) Uani 0.504(9) 1 d D U P B 1
H47 H 0.527857 -0.392611 0.814207 0.051 Uiso 0.504(9) 1 calc R . P B 1
C48 C 0.6110(11) -0.4617(11) 0.9199(10) 0.051(3) Uani 0.504(9) 1 d D U P B 1
H48A H 0.679730 -0.500255 0.892592 0.077 Uiso 0.504(9) 1 calc GR . P B 1
H48B H 0.555896 -0.506698 0.936904 0.077 Uiso 0.504(9) 1 calc GR . P B 1
H48C H 0.629433 -0.439486 0.970170 0.077 Uiso 0.504(9) 1 calc GR . P B 1
C50 C 0.7135(8) -0.2076(8) 0.8636(6) 0.039(2) Uani 0.504(9) 1 d D U P B 1
H50 H 0.642536 -0.159953 0.881657 0.047 Uiso 0.504(9) 1 calc R . P B 1
C46 C 0.7694(5) -0.4456(4) 0.6968(3) 0.0855(16) Uani 1 1 d . . . . .
H46A H 0.727113 -0.492735 0.734930 0.128 Uiso 1 1 calc GR . . . .
H46B H 0.838855 -0.486091 0.672073 0.128 Uiso 1 1 calc GR . . . .
H46C H 0.723133 -0.406199 0.651224 0.128 Uiso 1 1 calc GR . . . .
C26 C 0.1590(4) -0.2193(5) 0.7621(4) 0.0495(14) Uani 0.738(7) 1 d D U P C 1
H26A H 0.087785 -0.196185 0.734096 0.059 Uiso 0.738(7) 1 calc R . P C 1
H26B H 0.149802 -0.185887 0.813146 0.059 Uiso 0.738(7) 1 calc R . P C 1
C30 C 0.0999(4) -0.5565(5) 0.8430(4) 0.0612(16) Uani 0.738(7) 1 d D U P C 1
H30A H 0.018280 -0.542751 0.839106 0.092 Uiso 0.738(7) 1 calc GR . P C 1
H30B H 0.125497 -0.628599 0.870233 0.092 Uiso 0.738(7) 1 calc GR . P C 1
H30C H 0.138600 -0.545541 0.785816 0.092 Uiso 0.738(7) 1 calc GR . P C 1
C45 C 0.8705(4) -0.2996(5) 0.6881(3) 0.0952(19) Uani 1 1 d . . . . .
H45A H 0.826997 -0.259112 0.641405 0.143 Uiso 1 1 calc GR . . . .
H45B H 0.939549 -0.342315 0.665026 0.143 Uiso 1 1 calc GR . . . .
H45C H 0.890381 -0.252258 0.720712 0.143 Uiso 1 1 calc GR . . . .
C29 C 0.1269(8) -0.4833(6) 0.8952(5) 0.077(2) Uani 0.738(7) 1 d D U P C 1
H29A H 0.086382 -0.494974 0.952349 0.093 Uiso 0.738(7) 1 calc R . P C 1
H29B H 0.208741 -0.502341 0.902427 0.093 Uiso 0.738(7) 1 calc R . P C 1
C27 C 0.1819(4) -0.3382(4) 0.7889(4) 0.0619(17) Uani 0.738(7) 1 d D U P C 1
H27A H 0.177299 -0.370691 0.739349 0.074 Uiso 0.738(7) 1 calc R . P C 1
H27B H 0.259637 -0.362313 0.806448 0.074 Uiso 0.738(7) 1 calc R . P C 1
C28 C 0.0993(5) -0.3746(5) 0.8617(5) 0.074(2) Uani 0.738(7) 1 d D U P C 1
H28A H 0.096365 -0.334695 0.908126 0.089 Uiso 0.738(7) 1 calc R . P C 1
H28B H 0.023026 -0.358429 0.841388 0.089 Uiso 0.738(7) 1 calc R . P C 1
C49 C 0.4641(7) -0.2972(11) 0.9013(5) 0.067(3) Uani 0.504(9) 1 d D U P B 1
H49A H 0.490930 -0.275576 0.948685 0.101 Uiso 0.504(9) 1 calc GR . P B 1
H49B H 0.404112 -0.335819 0.922864 0.101 Uiso 0.504(9) 1 calc GR . P B 1
H49C H 0.434632 -0.235532 0.860696 0.101 Uiso 0.504(9) 1 calc GR . P B 1
C53 C 0.0635(8) -0.2030(9) 1.1082(6) 0.065(3) Uani 0.5 1 d . . P A 1
H53 H 0.010583 -0.236121 1.151691 0.078 Uiso 0.5 1 calc R . P A 1
C52 C 0.7934(7) -0.1369(6) 0.8188(5) 0.058(2) Uani 0.504(9) 1 d D U P B 1
H52A H 0.867267 -0.179546 0.804163 0.087 Uiso 0.504(9) 1 calc GR . P B 1
H52B H 0.801921 -0.090137 0.856580 0.087 Uiso 0.504(9) 1 calc GR . P B 1
H52C H 0.762236 -0.095765 0.766821 0.087 Uiso 0.504(9) 1 calc GR . P B 1
C27A C 0.1201(12) -0.2815(10) 0.8431(8) 0.049(3) Uani 0.262(7) 1 d D U P C 2
H27C H 0.054415 -0.272959 0.885888 0.059 Uiso 0.262(7) 1 calc R . P C 2
H27D H 0.188634 -0.292908 0.873453 0.059 Uiso 0.262(7) 1 calc R . P C 2
C28A C 0.1231(12) -0.3821(9) 0.8070(8) 0.039(3) Uani 0.262(7) 1 d D U P C 2
H28C H 0.191052 -0.389159 0.766111 0.046 Uiso 0.262(7) 1 calc R . P C 2
H28D H 0.057714 -0.365254 0.772537 0.046 Uiso 0.262(7) 1 calc R . P C 2
C20A C 0.1699(7) 0.0607(7) 0.8476(4) 0.0514(18) Uani 0.5 1 d . . P D -2
H20A H 0.164101 0.136791 0.831756 0.062 Uiso 0.5 1 calc R . P D -2
H20B H 0.101241 0.043731 0.831567 0.062 Uiso 0.5 1 calc R . P D -2
C23A C 0.1666(8) -0.1055(9) 1.0788(6) 0.082(3) Uani 0.5 1 d . . P D -2
H23A H 0.236932 -0.093769 1.096386 0.099 Uiso 0.5 1 calc R . P D -2
H23B H 0.102378 -0.056137 1.102282 0.099 Uiso 0.5 1 calc R . P D -2
C21A C 0.1755(9) 0.0299(8) 0.9428(6) 0.076(3) Uani 0.5 1 d . . P D -2
H21A H 0.112348 0.075653 0.970957 0.092 Uiso 0.5 1 calc R . P D -2
H21B H 0.246490 0.044043 0.957132 0.092 Uiso 0.5 1 calc R . P D -2
C19A C 0.2750(8) 0.0041(6) 0.7977(5) 0.0341(14) Uani 0.5 1 d . . P D -2
H19A H 0.293406 -0.069186 0.826183 0.041 Uiso 0.5 1 calc R . P D -2
H19B H 0.339396 0.036246 0.801647 0.041 Uiso 0.5 1 calc R . P D -2
C22A C 0.1704(10) -0.0854(10) 0.9817(7) 0.092(3) Uani 0.5 1 d . . P D -2
H22A H 0.102468 -0.102457 0.964546 0.111 Uiso 0.5 1 calc R . P D -2
H22B H 0.237404 -0.132071 0.958566 0.111 Uiso 0.5 1 calc R . P D -2
C24A C 0.1544(19) -0.2091(11) 1.1120(9) 0.149(7) Uani 0.5 1 d . . P D -2
H24A H 0.095687 -0.226108 1.084004 0.224 Uiso 0.5 1 calc GR . P D -2
H24B H 0.132980 -0.215451 1.173240 0.224 Uiso 0.5 1 calc GR . P D -2
H24C H 0.226125 -0.257187 1.101573 0.224 Uiso 0.5 1 calc GR . P D -2
C26A C 0.1134(14) -0.1774(11) 0.7804(9) 0.048(3) Uani 0.262(7) 1 d D U P C 2
H26C H 0.055459 -0.169302 0.740470 0.058 Uiso 0.262(7) 1 calc R . P C 2
H26D H 0.094432 -0.117698 0.811562 0.058 Uiso 0.262(7) 1 calc R . P C 2
C25A C 0.2308(16) -0.1838(19) 0.7328(11) 0.064(5) Uani 0.262(7) 1 d D U P C 2
H25C H 0.247921 -0.243074 0.701314 0.076 Uiso 0.262(7) 1 calc R . P C 2
H25D H 0.288103 -0.195572 0.773909 0.076 Uiso 0.262(7) 1 calc R . P C 2
C29A C 0.123(2) -0.4939(16) 0.8565(14) 0.078(6) Uani 0.262(7) 1 d D U P C 2
H29C H 0.167069 -0.537775 0.815555 0.093 Uiso 0.262(7) 1 calc R . P C 2
H29D H 0.174650 -0.499764 0.900751 0.093 Uiso 0.262(7) 1 calc R . P C 2
C30A C 0.039(2) -0.5601(18) 0.9020(18) 0.111(9) Uani 0.262(7) 1 d D U P C 2
H30D H -0.009815 -0.523437 0.944484 0.167 Uiso 0.262(7) 1 calc GR . P C 2
H30E H 0.080824 -0.626772 0.930078 0.167 Uiso 0.262(7) 1 calc GR . P C 2
H30F H -0.006306 -0.572450 0.860564 0.167 Uiso 0.262(7) 1 calc GR . P C 2
C48A C 0.6446(11) -0.4886(11) 0.9076(9) 0.050(3) Uani 0.496(9) 1 d D U P B 2
H48D H 0.721279 -0.513516 0.882976 0.074 Uiso 0.496(9) 1 calc GR . P B 2
H48E H 0.603586 -0.545730 0.919626 0.074 Uiso 0.496(9) 1 calc GR . P B 2
H48F H 0.648198 -0.463626 0.960450 0.074 Uiso 0.496(9) 1 calc GR . P B 2
C47A C 0.5833(8) -0.3998(9) 0.8448(8) 0.042(3) Uani 0.496(9) 1 d D U P B 2
H47A H 0.573243 -0.432048 0.795732 0.051 Uiso 0.496(9) 1 calc R . P B 2
C49A C 0.4648(7) -0.3587(9) 0.8824(7) 0.060(3) Uani 0.496(9) 1 d D U P B 2
H49D H 0.469131 -0.331790 0.934253 0.090 Uiso 0.496(9) 1 calc GR . P B 2
H49E H 0.422904 -0.415163 0.896169 0.090 Uiso 0.496(9) 1 calc GR . P B 2
H49F H 0.426013 -0.302731 0.841178 0.090 Uiso 0.496(9) 1 calc GR . P B 2
C51A C 0.7808(18) -0.2705(18) 0.9344(12) 0.067(6) Uani 0.496(9) 1 d D U P B 2
H51D H 0.772010 -0.340505 0.961794 0.100 Uiso 0.496(9) 1 calc GR . P B 2
H51E H 0.783831 -0.229001 0.977883 0.100 Uiso 0.496(9) 1 calc GR . P B 2
H51F H 0.850823 -0.275084 0.896742 0.100 Uiso 0.496(9) 1 calc GR . P B 2
C50A C 0.6790(9) -0.2179(8) 0.8817(6) 0.043(2) Uani 0.496(9) 1 d D U P B 2
H50A H 0.608908 -0.216582 0.921466 0.052 Uiso 0.496(9) 1 calc R . P B 2
C52A C 0.6856(9) -0.1053(6) 0.8447(5) 0.063(3) Uani 0.496(9) 1 d D U P B 2
H52D H 0.749822 -0.104095 0.801608 0.094 Uiso 0.496(9) 1 calc GR . P B 2
H52E H 0.695377 -0.069338 0.890182 0.094 Uiso 0.496(9) 1 calc GR . P B 2
H52F H 0.615723 -0.070217 0.818710 0.094 Uiso 0.496(9) 1 calc GR . P B 2
C21 C 0.2687(7) -0.0396(11) 0.9336(5) 0.108(5) Uani 0.5 1 d D . P D -1
H21C H 0.208511 -0.011492 0.975401 0.130 Uiso 0.5 1 calc R . P D -1
H21D H 0.273479 -0.115641 0.942277 0.130 Uiso 0.5 1 calc R . P D -1
C23 C 0.3973(8) -0.0699(10) 1.0473(6) 0.101(4) Uani 0.5 1 d D . P D -1
H23C H 0.334596 -0.041929 1.087398 0.121 Uiso 0.5 1 calc R . P D -1
H23D H 0.406656 -0.146533 1.056511 0.121 Uiso 0.5 1 calc R . P D -1
C22 C 0.3706(8) -0.0232(11) 0.9541(6) 0.103(4) Uani 0.5 1 d D . P D -1
H22C H 0.368152 0.052520 0.944760 0.123 Uiso 0.5 1 calc R . P D -1
H22D H 0.432646 -0.054457 0.915020 0.123 Uiso 0.5 1 calc R . P D -1
C24 C 0.5021(8) -0.0413(11) 1.0617(7) 0.101(4) Uani 0.5 1 d D . P D -1
H24D H 0.566385 -0.081723 1.031261 0.151 Uiso 0.5 1 calc GR . P D -1
H24E H 0.511856 -0.056242 1.122639 0.151 Uiso 0.5 1 calc GR . P D -1
H24F H 0.498030 0.033045 1.040867 0.151 Uiso 0.5 1 calc GR . P D -1
C20 C 0.2305(7) 0.0048(6) 0.8465(5) 0.0434(16) Uani 0.5 1 d D . P D -1
H20C H 0.211182 0.081581 0.840259 0.052 Uiso 0.5 1 calc R . P D -1
H20D H 0.161362 -0.019549 0.840581 0.052 Uiso 0.5 1 calc R . P D -1
C19 C 0.3200(6) -0.0265(6) 0.7760(5) 0.0379(17) Uani 0.5 1 d D . P D -1
H19C H 0.383674 0.009135 0.773000 0.046 Uiso 0.5 1 calc R . P D -1
H19D H 0.349433 -0.102627 0.785914 0.046 Uiso 0.5 1 calc R . P D -1


_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 C1 1.742(3) . ?
S1 C4 1.747(3) . ?
S2 C5 1.758(3) . ?
S2 C8 1.736(3) . ?
S3 C15 1.729(3) . ?
S3 C12 1.760(3) . ?
Si1 C43 1.851(3) . ?
Si1 C44 1.876(3) . ?
Si1 C47 1.848(10) . ?
Si1 C50 1.918(8) . ?
Si1 C47A 1.911(9) . ?
Si1 C50A 1.875(10) . ?
F1 C6 1.335(3) . ?
F3 C13 1.336(3) . ?
F4 C14 1.343(4) . ?
F2 C7 1.330(3) . ?
Cl3 C53 1.753(10) . ?
Cl1 C53 1.701(9) . ?
Cl2 C53 1.769(11) . ?
C41 C32 1.445(3) . ?
C41 C31 1.418(4) 2_656 ?
C41 C40 1.413(4) . ?
C32 C33 1.410(4) . ?
C32 C31 1.419(4) . ?
C33 C34 1.382(4) . ?
C31 C42 1.431(4) . ?
C40 C39 1.373(4) . ?
C38 C39 1.443(4) . ?
C38 C37 1.357(4) . ?
C34 C39 1.448(4) . ?
C34 C35 1.435(4) . ?
N4 C18 1.139(5) . ?
C7 C8 1.411(4) . ?
C7 C6 1.351(4) . ?
C35 C36 1.351(4) . ?
C42 C43 1.204(4) . ?
C5 C1 1.379(5) . ?
C5 C6 1.421(4) . ?
C37 C36 1.426(4) . ?
C8 C9 1.377(5) . ?
C16 C15 1.377(5) . ?
C16 C17 1.438(4) . ?
C16 C18 1.423(5) . ?
C13 C12 1.425(4) . ?
C13 C14 1.342(5) . ?
N3 C17 1.138(4) . ?
C1 C2 1.438(4) . ?
C15 C14 1.423(4) . ?
C12 C4 1.380(5) . ?
N2 C11 1.152(5) . ?
C9 C11 1.426(5) . ?
C9 C10 1.426(5) . ?
C4 C3 1.433(5) . ?
C3 C2 1.382(5) . ?
C3 C25 1.494(7) . ?
C3 C25A 1.69(2) . ?
C2 C19A 1.614(9) . ?
C2 C19 1.442(8) . ?
C44 C46 1.524(6) . ?
C44 C45 1.537(6) . ?
C10 N1 1.145(5) . ?
C51 C50 1.547(12) . ?
C25 C26 1.513(6) . ?
C47 C48 1.530(10) . ?
C47 C49 1.516(10) . ?
C50 C52 1.530(10) . ?
C26 C27 1.539(7) . ?
C30 C29 1.515(8) . ?
C29 C28 1.431(9) . ?
C27 C28 1.527(8) . ?
C27A C28A 1.553(14) . ?
C27A C26A 1.551(15) . ?
C28A C29A 1.556(16) . ?
C20A C21A 1.516(11) . ?
C20A C19A 1.548(11) . ?
C23A C22A 1.532(13) . ?
C23A C24A 1.421(15) . ?
C21A C22A 1.563(15) . ?
C26A C25A 1.529(15) . ?
C29A C30A 1.526(13) . ?
C48A C47A 1.529(10) . ?
C47A C49A 1.519(11) . ?
C51A C50A 1.552(13) . ?
C50A C52A 1.527(11) . ?
C21 C22 1.397(12) . ?
C21 C20 1.505(9) . ?
C23 C22 1.558(11) . ?
C23 C24 1.470(12) . ?
C20 C19 1.522(9) . ?

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 S1 C4 92.26(15) . . ?
C8 S2 C5 93.23(14) . . ?
C15 S3 C12 93.54(15) . . ?
C43 Si1 C44 105.30(15) . . ?
C43 Si1 C50 105.7(3) . . ?
C43 Si1 C47A 109.4(4) . . ?
C43 Si1 C50A 108.6(3) . . ?
C44 Si1 C50 107.9(3) . . ?
C44 Si1 C47A 102.9(4) . . ?
C47 Si1 C43 105.2(4) . . ?
C47 Si1 C44 118.8(4) . . ?
C47 Si1 C50 112.8(5) . . ?
C50A Si1 C44 120.2(4) . . ?
C50A Si1 C47A 110.0(5) . . ?
C31 C41 C32 119.9(2) 2_656 . ?
C40 C41 C32 118.4(3) . . ?
C40 C41 C31 121.7(2) . 2_656 ?
C33 C32 C41 118.8(2) . . ?
C33 C32 C31 122.0(2) . . ?
C31 C32 C41 119.3(3) . . ?
C34 C33 C32 122.1(3) . . ?
C41 C31 C32 120.8(2) 2_656 . ?
C41 C31 C42 118.8(2) 2_656 . ?
C32 C31 C42 120.4(3) . . ?
C39 C40 C41 122.2(3) . . ?
C37 C38 C39 120.7(3) . . ?
C33 C34 C39 119.0(3) . . ?
C33 C34 C35 122.6(3) . . ?
C35 C34 C39 118.4(3) . . ?
C40 C39 C38 122.3(3) . . ?
C40 C39 C34 119.6(3) . . ?
C38 C39 C34 118.2(3) . . ?
F2 C7 C8 122.5(3) . . ?
F2 C7 C6 123.8(3) . . ?
C6 C7 C8 113.6(3) . . ?
C36 C35 C34 121.3(3) . . ?
C43 C42 C31 176.1(3) . . ?
C1 C5 S2 125.9(2) . . ?
C1 C5 C6 126.7(3) . . ?
C6 C5 S2 107.4(2) . . ?
C38 C37 C36 121.0(3) . . ?
C7 C8 S2 109.8(2) . . ?
C9 C8 S2 121.4(2) . . ?
C9 C8 C7 128.8(3) . . ?
C15 C16 C17 118.8(3) . . ?
C15 C16 C18 122.5(3) . . ?
C18 C16 C17 118.7(3) . . ?
F3 C13 C12 122.2(3) . . ?
F3 C13 C14 122.5(3) . . ?
C14 C13 C12 115.3(3) . . ?
C5 C1 S1 120.3(2) . . ?
C5 C1 C2 129.1(3) . . ?
C2 C1 S1 110.5(3) . . ?
C42 C43 Si1 172.0(3) . . ?
C16 C15 S3 122.2(3) . . ?
C16 C15 C14 128.8(3) . . ?
C14 C15 S3 109.0(2) . . ?
F1 C6 C7 122.0(3) . . ?
F1 C6 C5 122.0(3) . . ?
C7 C6 C5 116.0(3) . . ?
C13 C12 S3 107.6(2) . . ?
C4 C12 S3 125.4(2) . . ?
C4 C12 C13 127.0(3) . . ?
C8 C9 C11 122.4(3) . . ?
C8 C9 C10 120.5(3) . . ?
C11 C9 C10 117.0(3) . . ?
N3 C17 C16 177.3(4) . . ?
N4 C18 C16 178.9(4) . . ?
F4 C14 C15 122.6(3) . . ?
C13 C14 F4 122.9(3) . . ?
C13 C14 C15 114.5(3) . . ?
C35 C36 C37 120.6(3) . . ?
N2 C11 C9 178.1(4) . . ?
C12 C4 S1 120.2(2) . . ?
C12 C4 C3 129.2(3) . . ?
C3 C4 S1 110.7(3) . . ?
C4 C3 C25 120.5(4) . . ?
C4 C3 C25A 130.9(8) . . ?
C2 C3 C4 113.1(3) . . ?
C2 C3 C25 126.0(4) . . ?
C2 C3 C25A 114.9(7) . . ?
C1 C2 C19A 118.3(4) . . ?
C1 C2 C19 128.0(4) . . ?
C3 C2 C1 113.4(3) . . ?
C3 C2 C19A 126.6(4) . . ?
C3 C2 C19 117.2(4) . . ?
C46 C44 Si1 110.6(3) . . ?
C46 C44 C45 109.8(4) . . ?
C45 C44 Si1 112.6(3) . . ?
N1 C10 C9 177.4(5) . . ?
C3 C25 C26 115.9(5) . . ?
C48 C47 Si1 113.2(8) . . ?
C49 C47 Si1 113.3(8) . . ?
C49 C47 C48 110.7(8) . . ?
C51 C50 Si1 111.7(11) . . ?
C52 C50 Si1 117.7(6) . . ?
C52 C50 C51 109.2(10) . . ?
C25 C26 C27 111.2(5) . . ?
C28 C29 C30 116.4(7) . . ?
C28 C27 C26 113.1(5) . . ?
C29 C28 C27 114.3(6) . . ?
Cl3 C53 Cl2 109.6(5) . . ?
Cl1 C53 Cl3 111.9(6) . . ?
Cl1 C53 Cl2 111.4(5) . . ?
C26A C27A C28A 118.5(11) . . ?
C27A C28A C29A 128.4(14) . . ?
C21A C20A C19A 111.8(7) . . ?
C24A C23A C22A 110.7(11) . . ?
C20A C21A C22A 117.0(9) . . ?
C20A C19A C2 116.3(5) . . ?
C23A C22A C21A 112.5(10) . . ?
C25A C26A C27A 105.2(13) . . ?
C26A C25A C3 110.0(15) . . ?
C30A C29A C28A 139.4(19) . . ?
C48A C47A Si1 114.0(9) . . ?
C49A C47A Si1 114.6(7) . . ?
C49A C47A C48A 110.3(8) . . ?
C51A C50A Si1 111.2(11) . . ?
C52A C50A Si1 112.5(6) . . ?
C52A C50A C51A 110.4(11) . . ?
C22 C21 C20 119.4(9) . . ?
C24 C23 C22 108.1(10) . . ?
C21 C22 C23 113.8(9) . . ?
C21 C20 C19 112.5(6) . . ?
C2 C19 C20 105.7(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
