# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2176563'
loop_
_audit_author_name
_audit_author_address
'Xingqiang Lv'
;Northwest University of China
China
;
_audit_update_record             
;
2022-06-02 deposited with the CCDC.	2022-07-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H29 F9 N3 O6 S3 Sm'
_chemical_formula_weight         1125.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0180 0.0090 '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 0.0730 0.0530 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0310 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0490 0.0320 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3330 0.5570 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -5.3236 12.2178 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5896(4)
_cell_length_b                   10.3341(4)
_cell_length_c                   23.0846(9)
_cell_angle_alpha                82.591(3)
_cell_angle_beta                 82.151(3)
_cell_angle_gamma                83.326(3)
_cell_volume                     2235.98(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2016
_cell_measurement_theta_min      2
_cell_measurement_theta_max      20

_exptl_crystal_description       bolck
_exptl_crystal_colour            pale
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1118
_exptl_absorpt_coefficient_mu    11.968
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15443
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_sigmaI/netI    0.0660
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.89
_diffrn_reflns_theta_max         74.16
_reflns_number_total             8797
_reflns_number_gt                7688
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0848P)²+2.3255P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00039(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8797
_refine_ls_number_parameters     633
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0566
_refine_ls_wR_factor_ref         0.1555
_refine_ls_wR_factor_gt          0.1474
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.002

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.2109(8) 0.8218(7) 0.6379(3) 0.0593(16) Uani 1 1 d . . .
C2 C -0.0960(7) 0.7231(6) 0.6648(3) 0.0479(13) Uani 1 1 d . . .
C3 C -0.0915(7) 0.5946(6) 0.6549(3) 0.0500(14) Uani 1 1 d . . .
H3A H -0.1468 0.5731 0.6281 0.060 Uiso 1 1 calc R . .
C4 C -0.0053(7) 0.4940(6) 0.6842(3) 0.0464(13) Uani 1 1 d . . .
C5 C -0.0145(7) 0.3576(6) 0.6747(3) 0.0503(14) Uani 1 1 d . . .
C6 C -0.0629(8) 0.3084(8) 0.6290(4) 0.0652(19) Uani 1 1 d . . .
H6A H -0.0940 0.3608 0.5965 0.078 Uiso 1 1 calc R . .
C7 C -0.0603(10) 0.1705(9) 0.6368(5) 0.081(3) Uani 1 1 d . . .
H7A H -0.0872 0.1213 0.6100 0.097 Uiso 1 1 calc R . .
C8 C -0.0140(10) 0.1197(8) 0.6878(6) 0.085(3) Uani 1 1 d . . .
H8A H -0.0084 0.0304 0.7008 0.102 Uiso 1 1 calc R . .
C9 C 0.0436(8) 0.9489(7) 0.8808(3) 0.0546(16) Uani 1 1 d . . .
C10 C 0.0971(7) 0.8227(6) 0.8529(3) 0.0462(13) Uani 1 1 d . A .
C11 C 0.1237(8) 0.7128(6) 0.8914(3) 0.0549(16) Uani 1 1 d . . .
H11A H 0.1103 0.7201 0.9316 0.066 Uiso 1 1 calc R A .
C12 C 0.1709(6) 0.5887(7) 0.8722(2) 0.0461(13) Uani 1 1 d . A .
C13 C 0.1912(7) 0.4732(6) 0.9160(3) 0.0470(13) Uani 1 1 d . . .
C14 C 0.1759(8) 0.4624(7) 0.9762(3) 0.0573(16) Uani 1 1 d . A .
H14A H 0.1505 0.5330 0.9981 0.069 Uiso 1 1 calc R . .
C15 C 0.2031(10) 0.3318(8) 1.0011(3) 0.068(2) Uani 1 1 d . . .
H15A H 0.1980 0.3065 1.0414 0.082 Uiso 1 1 calc R A .
C16 C 0.2374(10) 0.2473(8) 0.9605(4) 0.072(2) Uani 1 1 d . A .
H16A H 0.2582 0.1573 0.9695 0.086 Uiso 1 1 calc R . .
C17 C 0.3599(10) 1.0433(8) 0.5890(3) 0.067(2) Uani 1 1 d . . .
C18 C 0.3126(8) 0.9052(6) 0.6075(3) 0.0525(15) Uani 1 1 d . A .
C19 C 0.3174(9) 0.8261(7) 0.5640(3) 0.0580(17) Uani 1 1 d . . .
H19A H 0.3431 0.8602 0.5252 0.070 Uiso 1 1 calc R . .
C20 C 0.2850(7) 0.6954(7) 0.5755(3) 0.0491(14) Uani 1 1 d . A .
C21 C 0.2986(8) 0.6109(7) 0.5283(3) 0.0501(14) Uani 1 1 d . . .
C22 C 0.3634(7) 0.6376(7) 0.4656(3) 0.0506(14) Uani 1 1 d . . .
H22A H 0.3988 0.7143 0.4468 0.061 Uiso 1 1 calc R . .
C23 C 0.3581(9) 0.5152(8) 0.4409(3) 0.0636(18) Uani 1 1 d . . .
H23A H 0.3912 0.5057 0.4017 0.076 Uiso 1 1 calc R . .
C24 C 0.3026(9) 0.4160(9) 0.4779(3) 0.068(2) Uani 1 1 d . . .
H24A H 0.2957 0.3341 0.4666 0.082 Uiso 1 1 calc R . .
C25 C 0.5368(7) 0.6448(6) 0.7661(3) 0.0453(13) Uani 1 1 d . . .
C26 C 0.5995(8) 0.8106(7) 0.8045(3) 0.0555(16) Uani 1 1 d . . .
C27 C 0.4699(8) 0.8452(7) 0.7825(3) 0.0525(15) Uani 1 1 d . . .
C28 C 0.4003(8) 0.9714(6) 0.7860(3) 0.0553(16) Uani 1 1 d . . .
H28A H 0.3143 0.9966 0.7714 0.066 Uiso 1 1 calc R . .
C29 C 0.4661(10) 1.0562(8) 0.8121(4) 0.067(2) Uani 1 1 d . . .
H29A H 0.4229 1.1409 0.8148 0.080 Uiso 1 1 calc R . .
C30 C 0.5929(11) 1.0212(9) 0.8343(4) 0.079(3) Uani 1 1 d . . .
H30A H 0.6313 1.0824 0.8520 0.094 Uiso 1 1 calc R . .
C31 C 0.6651(10) 0.8977(9) 0.8311(4) 0.072(2) Uani 1 1 d . . .
H31A H 0.7515 0.8742 0.8456 0.087 Uiso 1 1 calc R . .
C32 C 0.5334(7) 0.5169(6) 0.7442(3) 0.0468(13) Uani 1 1 d . . .
C33 C 0.4014(8) 0.3984(7) 0.6983(3) 0.0538(15) Uani 1 1 d . . .
H33A H 0.3191 0.3932 0.6820 0.065 Uiso 1 1 calc R . .
C34 C 0.5013(8) 0.2925(7) 0.6982(3) 0.0569(16) Uani 1 1 d . . .
H34A H 0.4875 0.2175 0.6822 0.068 Uiso 1 1 calc R . .
C35 C 0.6234(8) 0.3004(7) 0.7227(3) 0.0599(17) Uani 1 1 d . . .
H35A H 0.6939 0.2306 0.7233 0.072 Uiso 1 1 calc R . .
C36 C 0.6393(7) 0.4131(7) 0.7460(3) 0.0549(15) Uani 1 1 d . . .
H36A H 0.7205 0.4197 0.7628 0.066 Uiso 1 1 calc R . .
C37 C 0.7697(7) 0.6096(8) 0.8131(3) 0.0591(17) Uani 1 1 d . . .
H37A H 0.8250 0.6699 0.8267 0.071 Uiso 1 1 calc R . .
H37B H 0.8260 0.5730 0.7798 0.071 Uiso 1 1 calc R . .
C38 C 0.7420(8) 0.4994(8) 0.8620(3) 0.0568(16) Uani 1 1 d . . .
C39 C 0.8515(9) 0.4020(8) 0.8708(4) 0.0660(19) Uani 1 1 d . . .
H39A H 0.9392 0.4073 0.8483 0.079 Uiso 1 1 calc R . .
C40 C 0.8298(10) 0.2977(9) 0.9129(4) 0.073(2) Uani 1 1 d . . .
H40A H 0.9030 0.2315 0.9183 0.088 Uiso 1 1 calc R . .
C41 C 0.7005(12) 0.2893(9) 0.9477(4) 0.077(2) Uani 1 1 d . . .
C42 C 0.5936(9) 0.3903(10) 0.9399(4) 0.072(2) Uani 1 1 d . . .
H42A H 0.5074 0.3874 0.9639 0.086 Uiso 1 1 calc R . .
C43 C 0.6138(8) 0.4955(8) 0.8968(3) 0.0632(18) Uani 1 1 d . . .
H43A H 0.5415 0.5626 0.8915 0.076 Uiso 1 1 calc R . .
C44 C 0.6875(15) 0.1736(12) 0.9934(5) 0.101(3) Uani 1 1 d . . .
H44A H 0.7623 0.1076 0.9936 0.122 Uiso 1 1 calc R . .
C45 C 0.5789(16) 0.1595(15) 1.0326(6) 0.129(5) Uani 1 1 d . . .
H45A H 0.5025 0.2238 1.0334 0.193 Uiso 1 1 calc R . .
H45B H 0.5771 0.0851 1.0599 0.193 Uiso 1 1 calc R . .
N1 N 0.4341(5) 0.7382(5) 0.7599(2) 0.0465(11) Uani 1 1 d . . .
N2 N 0.6426(6) 0.6825(6) 0.7935(2) 0.0516(12) Uani 1 1 d . . .
N3 N 0.4148(6) 0.5094(5) 0.7206(2) 0.0459(11) Uani 1 1 d . . .
O1 O 0.0744(5) 0.5114(4) 0.72034(18) 0.0458(9) Uani 1 1 d . . .
O2 O -0.0187(5) 0.7753(4) 0.6938(2) 0.0483(9) Uani 1 1 d . . .
O3 O 0.1907(5) 0.5687(4) 0.81925(18) 0.0488(10) Uani 1 1 d . . .
O4 O 0.1072(5) 0.8343(4) 0.79772(18) 0.0483(10) Uani 1 1 d . . .
O5 O 0.2474(5) 0.6413(4) 0.62734(17) 0.0493(10) Uani 1 1 d . . .
O6 O 0.2774(5) 0.8812(4) 0.66215(19) 0.0516(10) Uani 1 1 d . . .
F1 F -0.2590(6) 0.9143(5) 0.6714(3) 0.0834(14) Uani 1 1 d . . .
F2 F -0.1597(7) 0.8786(7) 0.5867(3) 0.104(2) Uani 1 1 d . . .
F3 F -0.3233(6) 0.7650(5) 0.6296(3) 0.0851(15) Uani 1 1 d . . .
F4 F 0.1393(11) 1.0255(13) 0.8796(8) 0.082(6) Uani 0.59(3) 1 d P A 1
F4A F 0.068(5) 1.0514(13) 0.8466(9) 0.15(2) Uani 0.41(3) 1 d P A 2
F5 F -0.0559(15) 1.0215(13) 0.8495(7) 0.087(6) Uani 0.59(3) 1 d P A 1
F5A F -0.082(2) 0.948(3) 0.9055(17) 0.117(15) Uani 0.41(3) 1 d P A 2
F6 F -0.019(3) 0.9341(13) 0.9335(7) 0.107(9) Uani 0.59(3) 1 d P A 1
F6A F 0.112(4) 0.965(3) 0.9247(17) 0.143(17) Uani 0.41(3) 1 d P A 2
F7 F 0.2995(7) 1.1307(5) 0.6226(3) 0.104(2) Uani 1 1 d . . .
F8 F 0.3442(13) 1.0889(7) 0.5350(3) 0.164(4) Uani 1 1 d . . .
F9 F 0.4965(7) 1.0429(6) 0.5918(5) 0.134(3) Uani 1 1 d . . .
S1 S 0.0339(2) 0.23260(17) 0.72687(10) 0.0686(5) Uani 1 1 d . . .
S2 S 0.2381(2) 0.32420(17) 0.89057(8) 0.0621(4) Uani 1 1 d . A .
S3 S 0.2475(3) 0.4559(2) 0.54628(8) 0.0740(6) Uani 1 1 d . . .
Sm1 Sm 0.20404(3) 0.69425(3) 0.724513(12) 0.04098(13) Uani 1 1 d . A .


_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
C1 F1 1.308(9) . ?
C1 F2 1.310(9) . ?
C1 F3 1.332(9) . ?
C1 C2 1.550(10) . ?
C2 O2 1.269(8) . ?
C2 C3 1.371(9) . ?
C3 C4 1.412(10) . ?
C3 H3A 0.9300 . ?
C4 O1 1.249(8) . ?
C4 C5 1.468(8) . ?
C5 C6 1.383(11) . ?
C5 S1 1.717(7) . ?
C6 C7 1.411(11) . ?
C6 H6A 0.9300 . ?
C7 C8 1.338(15) . ?
C7 H7A 0.9300 . ?
C8 S1 1.701(10) . ?
C8 H8A 0.9300 . ?
C9 F5A 1.26(2) . ?
C9 F4A 1.260(16) . ?
C9 F4 1.275(11) . ?
C9 F6 1.279(14) . ?
C9 F6A 1.319(19) . ?
C9 F5 1.369(13) . ?
C9 C10 1.533(8) . ?
C10 O4 1.254(8) . ?
C10 C11 1.372(9) . ?
C11 C12 1.416(9) . ?
C11 H11A 0.9300 . ?
C12 O3 1.251(7) . ?
C12 C13 1.474(9) . ?
C13 C14 1.370(9) . ?
C13 S2 1.708(6) . ?
C14 C15 1.407(11) . ?
C14 H14A 0.9300 . ?
C15 C16 1.346(12) . ?
C15 H15A 0.9300 . ?
C16 S2 1.705(8) . ?
C16 H16A 0.9300 . ?
C17 F8 1.297(10) . ?
C17 F7 1.300(10) . ?
C17 F9 1.320(12) . ?
C17 C18 1.538(9) . ?
C18 O6 1.261(8) . ?
C18 C19 1.366(10) . ?
C19 C20 1.405(9) . ?
C19 H19A 0.9300 . ?
C20 O5 1.277(7) . ?
C20 C21 1.465(9) . ?
C21 C22 1.499(8) . ?
C21 S3 1.713(6) . ?
C22 C23 1.462(10) . ?
C22 H22A 0.9300 . ?
C23 C24 1.356(11) . ?
C23 H23A 0.9300 . ?
C24 S3 1.682(8) . ?
C24 H24A 0.9300 . ?
C25 N1 1.306(9) . ?
C25 N2 1.382(8) . ?
C25 C32 1.480(9) . ?
C26 N2 1.386(9) . ?
C26 C27 1.398(11) . ?
C26 C31 1.400(10) . ?
C27 N1 1.379(8) . ?
C27 C28 1.401(10) . ?
C28 C29 1.378(10) . ?
C28 H28A 0.9300 . ?
C29 C30 1.375(14) . ?
C29 H29A 0.9300 . ?
C30 C31 1.386(13) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?
C32 N3 1.340(9) . ?
C32 C36 1.390(10) . ?
C33 N3 1.342(8) . ?
C33 C34 1.369(10) . ?
C33 H33A 0.9300 . ?
C34 C35 1.382(11) . ?
C34 H34A 0.9300 . ?
C35 C36 1.376(10) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C37 N2 1.452(10) . ?
C37 C38 1.516(11) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C43 1.375(10) . ?
C38 C39 1.384(11) . ?
C39 C40 1.370(12) . ?
C39 H39A 0.9300 . ?
C40 C41 1.387(14) . ?
C40 H40A 0.9300 . ?
C41 C42 1.388(14) . ?
C41 C44 1.493(14) . ?
C42 C43 1.389(11) . ?
C42 H42A 0.9300 . ?
C43 H43A 0.9300 . ?
C44 C45 1.292(17) . ?
C44 H44A 0.9300 . ?
C45 H45A 0.9300 . ?
C45 H45B 0.9300 . ?
N1 Sm1 2.561(5) . ?
N3 Sm1 2.615(5) . ?
O1 Sm1 2.398(4) . ?
O2 Sm1 2.369(4) . ?
O3 Sm1 2.390(4) . ?
O4 Sm1 2.388(4) . ?
O5 Sm1 2.348(4) . ?
O6 Sm1 2.371(4) . ?

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
F1 C1 F2 107.6(7) . . ?
F1 C1 F3 106.1(7) . . ?
F2 C1 F3 107.3(7) . . ?
F1 C1 C2 112.4(6) . . ?
F2 C1 C2 110.4(7) . . ?
F3 C1 C2 112.7(6) . . ?
O2 C2 C3 129.1(6) . . ?
O2 C2 C1 113.5(6) . . ?
C3 C2 C1 117.4(6) . . ?
C2 C3 C4 121.9(6) . . ?
C2 C3 H3A 119.1 . . ?
C4 C3 H3A 119.1 . . ?
O1 C4 C3 124.6(6) . . ?
O1 C4 C5 116.6(6) . . ?
C3 C4 C5 118.6(6) . . ?
C6 C5 C4 129.9(7) . . ?
C6 C5 S1 110.5(5) . . ?
C4 C5 S1 119.5(5) . . ?
C5 C6 C7 113.1(9) . . ?
C5 C6 H6A 123.4 . . ?
C7 C6 H6A 123.4 . . ?
C8 C7 C6 111.2(9) . . ?
C8 C7 H7A 124.4 . . ?
C6 C7 H7A 124.4 . . ?
C7 C8 S1 114.1(7) . . ?
C7 C8 H8A 122.9 . . ?
S1 C8 H8A 122.9 . . ?
F5A C9 F4A 115(2) . . ?
F5A C9 F4 133.4(12) . . ?
F4A C9 F4 50.6(17) . . ?
F5A C9 F6 43.0(13) . . ?
F4A C9 F6 130.8(11) . . ?
F4 C9 F6 107.5(12) . . ?
F5A C9 F6A 101.7(19) . . ?
F4A C9 F6A 101(2) . . ?
F4 C9 F6A 52.9(17) . . ?
F6 C9 F6A 60.6(17) . . ?
F5A C9 F5 65.3(17) . . ?
F4A C9 F5 56.6(19) . . ?
F4 C9 F5 104.4(10) . . ?
F6 C9 F5 104.2(12) . . ?
F6A C9 F5 136.4(10) . . ?
F5A C9 C10 112.5(12) . . ?
F4A C9 C10 113.1(9) . . ?
F4 C9 C10 113.5(7) . . ?
F6 C9 C10 116.1(8) . . ?
F6A C9 C10 113.2(10) . . ?
F5 C9 C10 110.1(7) . . ?
O4 C10 C11 129.1(6) . . ?
O4 C10 C9 115.0(6) . . ?
C11 C10 C9 115.9(6) . . ?
C10 C11 C12 122.2(6) . . ?
C10 C11 H11A 118.9 . . ?
C12 C11 H11A 118.9 . . ?
O3 C12 C11 123.7(6) . . ?
O3 C12 C13 116.7(6) . . ?
C11 C12 C13 119.5(5) . . ?
C14 C13 C12 130.7(6) . . ?
C14 C13 S2 111.6(5) . . ?
C12 C13 S2 117.7(4) . . ?
C13 C14 C15 111.9(7) . . ?
C13 C14 H14A 124.1 . . ?
C15 C14 H14A 124.1 . . ?
C16 C15 C14 113.0(7) . . ?
C16 C15 H15A 123.5 . . ?
C14 C15 H15A 123.5 . . ?
C15 C16 S2 112.1(6) . . ?
C15 C16 H16A 124.0 . . ?
S2 C16 H16A 124.0 . . ?
F8 C17 F7 107.8(8) . . ?
F8 C17 F9 104.5(9) . . ?
F7 C17 F9 104.6(8) . . ?
F8 C17 C18 114.0(7) . . ?
F7 C17 C18 114.3(6) . . ?
F9 C17 C18 110.7(7) . . ?
O6 C18 C19 129.5(6) . . ?
O6 C18 C17 113.4(6) . . ?
C19 C18 C17 117.1(6) . . ?
C18 C19 C20 122.7(6) . . ?
C18 C19 H19A 118.6 . . ?
C20 C19 H19A 118.6 . . ?
O5 C20 C19 122.7(6) . . ?
O5 C20 C21 115.9(6) . . ?
C19 C20 C21 121.4(5) . . ?
C20 C21 C22 128.4(6) . . ?
C20 C21 S3 117.7(4) . . ?
C22 C21 S3 113.7(5) . . ?
C23 C22 C21 104.0(6) . . ?
C23 C22 H22A 128.0 . . ?
C21 C22 H22A 128.0 . . ?
C24 C23 C22 116.7(6) . . ?
C24 C23 H23A 121.6 . . ?
C22 C23 H23A 121.6 . . ?
C23 C24 S3 113.4(6) . . ?
C23 C24 H24A 123.3 . . ?
S3 C24 H24A 123.3 . . ?
N1 C25 N2 112.1(6) . . ?
N1 C25 C32 120.9(6) . . ?
N2 C25 C32 127.0(6) . . ?
N2 C26 C27 106.7(6) . . ?
N2 C26 C31 130.6(8) . . ?
C27 C26 C31 122.6(7) . . ?
N1 C27 C26 108.3(6) . . ?
N1 C27 C28 131.4(7) . . ?
C26 C27 C28 120.4(6) . . ?
C29 C28 C27 116.4(8) . . ?
C29 C28 H28A 121.8 . . ?
C27 C28 H28A 121.8 . . ?
C30 C29 C28 122.9(8) . . ?
C30 C29 H29A 118.5 . . ?
C28 C29 H29A 118.5 . . ?
C29 C30 C31 122.1(7) . . ?
C29 C30 H30A 119.0 . . ?
C31 C30 H30A 118.9 . . ?
C30 C31 C26 115.5(8) . . ?
C30 C31 H31A 122.2 . . ?
C26 C31 H31A 122.2 . . ?
N3 C32 C36 121.4(6) . . ?
N3 C32 C25 112.8(6) . . ?
C36 C32 C25 125.8(6) . . ?
N3 C33 C34 124.1(7) . . ?
N3 C33 H33A 118.0 . . ?
C34 C33 H33A 118.0 . . ?
C33 C34 C35 117.9(6) . . ?
C33 C34 H34A 121.1 . . ?
C35 C34 H34A 121.1 . . ?
C36 C35 C34 119.1(7) . . ?
C36 C35 H35A 120.4 . . ?
C34 C35 H35A 120.4 . . ?
C35 C36 C32 119.7(7) . . ?
C35 C36 H36A 120.2 . . ?
C32 C36 H36A 120.2 . . ?
N2 C37 C38 114.2(6) . . ?
N2 C37 H37A 108.7 . . ?
C38 C37 H37A 108.7 . . ?
N2 C37 H37B 108.7 . . ?
C38 C37 H37B 108.7 . . ?
H37A C37 H37B 107.6 . . ?
C43 C38 C39 120.8(8) . . ?
C43 C38 C37 121.8(7) . . ?
C39 C38 C37 117.4(7) . . ?
C40 C39 C38 119.5(8) . . ?
C40 C39 H39A 120.2 . . ?
C38 C39 H39A 120.2 . . ?
C39 C40 C41 121.0(8) . . ?
C39 C40 H40A 119.5 . . ?
C41 C40 H40A 119.5 . . ?
C40 C41 C42 118.7(8) . . ?
C40 C41 C44 117.3(10) . . ?
C42 C41 C44 123.9(10) . . ?
C41 C42 C43 120.7(8) . . ?
C41 C42 H42A 119.7 . . ?
C43 C42 H42A 119.7 . . ?
C38 C43 C42 119.2(8) . . ?
C38 C43 H43A 120.4 . . ?
C42 C43 H43A 120.4 . . ?
C45 C44 C41 124.0(13) . . ?
C45 C44 H44A 118.0 . . ?
C41 C44 H44A 118.0 . . ?
C44 C45 H45A 120.0 . . ?
C44 C45 H45B 120.0 . . ?
H45A C45 H45B 120.0 . . ?
C25 N1 C27 107.2(6) . . ?
C25 N1 Sm1 120.9(4) . . ?
C27 N1 Sm1 131.3(5) . . ?
C25 N2 C26 105.7(6) . . ?
C25 N2 C37 131.3(6) . . ?
C26 N2 C37 122.8(6) . . ?
C32 N3 C33 117.9(6) . . ?
C32 N3 Sm1 122.2(4) . . ?
C33 N3 Sm1 119.7(5) . . ?
C4 O1 Sm1 130.0(4) . . ?
C2 O2 Sm1 129.5(4) . . ?
C12 O3 Sm1 138.2(4) . . ?
C10 O4 Sm1 134.3(4) . . ?
C20 O5 Sm1 139.4(4) . . ?
C18 O6 Sm1 134.1(4) . . ?
C8 S1 C5 91.0(5) . . ?
C16 S2 C13 91.4(4) . . ?
C24 S3 C21 92.2(4) . . ?
O5 Sm1 O2 81.29(17) . . ?
O5 Sm1 O6 71.59(15) . . ?
O2 Sm1 O6 82.38(16) . . ?
O5 Sm1 O4 153.05(16) . . ?
O2 Sm1 O4 77.81(16) . . ?
O6 Sm1 O4 88.83(15) . . ?
O5 Sm1 O3 134.28(15) . . ?
O2 Sm1 O3 114.24(16) . . ?
O6 Sm1 O3 149.03(16) . . ?
O4 Sm1 O3 70.83(15) . . ?
O5 Sm1 O1 72.96(14) . . ?
O2 Sm1 O1 71.51(15) . . ?
O6 Sm1 O1 138.49(15) . . ?
O4 Sm1 O1 115.34(15) . . ?
O3 Sm1 O1 72.43(15) . . ?
O5 Sm1 N1 110.43(16) . . ?
O2 Sm1 N1 149.26(16) . . ?
O6 Sm1 N1 75.22(17) . . ?
O4 Sm1 N1 80.91(16) . . ?
O3 Sm1 N1 78.59(16) . . ?
O1 Sm1 N1 138.52(16) . . ?
O5 Sm1 N3 72.92(16) . . ?
O2 Sm1 N3 146.83(15) . . ?
O6 Sm1 N3 107.99(16) . . ?
O4 Sm1 N3 132.31(16) . . ?
O3 Sm1 N3 73.00(15) . . ?
O1 Sm1 N3 81.08(15) . . ?
N1 Sm1 N3 62.18(17) . . ?

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
F1 C1 C2 O2 -33.9(9) . . . . ?
F2 C1 C2 O2 86.2(8) . . . . ?
F3 C1 C2 O2 -153.8(6) . . . . ?
F1 C1 C2 C3 145.7(7) . . . . ?
F2 C1 C2 C3 -94.2(8) . . . . ?
F3 C1 C2 C3 25.7(9) . . . . ?
O2 C2 C3 C4 8.9(11) . . . . ?
C1 C2 C3 C4 -170.6(6) . . . . ?
C2 C3 C4 O1 -1.0(10) . . . . ?
C2 C3 C4 C5 175.3(6) . . . . ?
O1 C4 C5 C6 -162.2(7) . . . . ?
C3 C4 C5 C6 21.2(10) . . . . ?
O1 C4 C5 S1 20.4(8) . . . . ?
C3 C4 C5 S1 -156.2(5) . . . . ?
C4 C5 C6 C7 -177.6(7) . . . . ?
S1 C5 C6 C7 0.0(9) . . . . ?
C5 C6 C7 C8 1.4(11) . . . . ?
C6 C7 C8 S1 -2.3(11) . . . . ?
F5A C9 C10 O4 107(2) . . . . ?
F4A C9 C10 O4 -25(3) . . . . ?
F4 C9 C10 O4 -80.6(13) . . . . ?
F6 C9 C10 O4 154.0(16) . . . . ?
F6A C9 C10 O4 -139(3) . . . . ?
F5 C9 C10 O4 36.1(12) . . . . ?
F5A C9 C10 C11 -72(2) . . . . ?
F4A C9 C10 C11 156(3) . . . . ?
F4 C9 C10 C11 101.0(13) . . . . ?
F6 C9 C10 C11 -24.4(18) . . . . ?
F6A C9 C10 C11 43(3) . . . . ?
F5 C9 C10 C11 -142.4(11) . . . . ?
O4 C10 C11 C12 0.6(12) . . . . ?
C9 C10 C11 C12 178.7(6) . . . . ?
C10 C11 C12 O3 -0.7(11) . . . . ?
C10 C11 C12 C13 -177.1(6) . . . . ?
O3 C12 C13 C14 -178.9(7) . . . . ?
C11 C12 C13 C14 -2.3(11) . . . . ?
O3 C12 C13 S2 -0.4(8) . . . . ?
C11 C12 C13 S2 176.2(5) . . . . ?
C12 C13 C14 C15 178.7(7) . . . . ?
S2 C13 C14 C15 0.1(9) . . . . ?
C13 C14 C15 C16 -0.2(11) . . . . ?
C14 C15 C16 S2 0.2(11) . . . . ?
F8 C17 C18 O6 -154.8(9) . . . . ?
F7 C17 C18 O6 -30.1(11) . . . . ?
F9 C17 C18 O6 87.7(9) . . . . ?
F8 C17 C18 C19 26.7(13) . . . . ?
F7 C17 C18 C19 151.3(8) . . . . ?
F9 C17 C18 C19 -90.8(10) . . . . ?
O6 C18 C19 C20 -2.1(14) . . . . ?
C17 C18 C19 C20 176.2(8) . . . . ?
C18 C19 C20 O5 0.7(13) . . . . ?
C18 C19 C20 C21 -176.6(7) . . . . ?
O5 C20 C21 C22 -168.5(7) . . . . ?
C19 C20 C21 C22 8.9(12) . . . . ?
O5 C20 C21 S3 6.0(9) . . . . ?
C19 C20 C21 S3 -176.6(6) . . . . ?
C20 C21 C22 C23 175.2(7) . . . . ?
S3 C21 C22 C23 0.5(8) . . . . ?
C21 C22 C23 C24 -0.9(10) . . . . ?
C22 C23 C24 S3 0.9(11) . . . . ?
N2 C26 C27 N1 1.4(7) . . . . ?
C31 C26 C27 N1 -179.5(7) . . . . ?
N2 C26 C27 C28 -178.5(6) . . . . ?
C31 C26 C27 C28 0.6(11) . . . . ?
N1 C27 C28 C29 179.7(7) . . . . ?
C26 C27 C28 C29 -0.4(10) . . . . ?
C27 C28 C29 C30 -0.4(12) . . . . ?
C28 C29 C30 C31 1.0(14) . . . . ?
C29 C30 C31 C26 -0.8(13) . . . . ?
N2 C26 C31 C30 178.9(7) . . . . ?
C27 C26 C31 C30 0.1(12) . . . . ?
N1 C25 C32 N3 -2.3(8) . . . . ?
N2 C25 C32 N3 178.9(6) . . . . ?
N1 C25 C32 C36 176.9(6) . . . . ?
N2 C25 C32 C36 -1.9(10) . . . . ?
N3 C33 C34 C35 0.1(11) . . . . ?
C33 C34 C35 C36 0.2(11) . . . . ?
C34 C35 C36 C32 -0.5(11) . . . . ?
N3 C32 C36 C35 0.6(10) . . . . ?
C25 C32 C36 C35 -178.5(6) . . . . ?
N2 C37 C38 C43 -19.6(10) . . . . ?
N2 C37 C38 C39 160.7(7) . . . . ?
C43 C38 C39 C40 2.9(12) . . . . ?
C37 C38 C39 C40 -177.5(7) . . . . ?
C38 C39 C40 C41 -1.2(13) . . . . ?
C39 C40 C41 C42 -1.3(13) . . . . ?
C39 C40 C41 C44 -178.7(9) . . . . ?
C40 C41 C42 C43 2.2(14) . . . . ?
C44 C41 C42 C43 179.4(10) . . . . ?
C39 C38 C43 C42 -2.0(12) . . . . ?
C37 C38 C43 C42 178.4(8) . . . . ?
C41 C42 C43 C38 -0.6(13) . . . . ?
C40 C41 C44 C45 172.8(14) . . . . ?
C42 C41 C44 C45 -4(2) . . . . ?
N2 C25 N1 C27 1.1(7) . . . . ?
C32 C25 N1 C27 -177.9(5) . . . . ?
N2 C25 N1 Sm1 -171.3(4) . . . . ?
C32 C25 N1 Sm1 9.8(7) . . . . ?
C26 C27 N1 C25 -1.5(7) . . . . ?
C28 C27 N1 C25 178.4(7) . . . . ?
C26 C27 N1 Sm1 169.7(4) . . . . ?
C28 C27 N1 Sm1 -10.4(10) . . . . ?
N1 C25 N2 C26 -0.2(7) . . . . ?
C32 C25 N2 C26 178.7(6) . . . . ?
N1 C25 N2 C37 174.9(6) . . . . ?
C32 C25 N2 C37 -6.2(11) . . . . ?
C27 C26 N2 C25 -0.8(7) . . . . ?
C31 C26 N2 C25 -179.7(8) . . . . ?
C27 C26 N2 C37 -176.4(6) . . . . ?
C31 C26 N2 C37 4.7(12) . . . . ?
C38 C37 N2 C25 -64.5(9) . . . . ?
C38 C37 N2 C26 109.8(7) . . . . ?
C36 C32 N3 C33 -0.3(9) . . . . ?
C25 C32 N3 C33 178.9(5) . . . . ?
C36 C32 N3 Sm1 174.6(4) . . . . ?
C25 C32 N3 Sm1 -6.2(7) . . . . ?
C34 C33 N3 C32 0.0(10) . . . . ?
C34 C33 N3 Sm1 -175.1(5) . . . . ?
C3 C4 O1 Sm1 -32.5(8) . . . . ?
C5 C4 O1 Sm1 151.1(4) . . . . ?
C3 C2 O2 Sm1 17.4(10) . . . . ?
C1 C2 O2 Sm1 -163.1(4) . . . . ?
C11 C12 O3 Sm1 11.3(11) . . . . ?
C13 C12 O3 Sm1 -172.2(4) . . . . ?
C11 C10 O4 Sm1 -10.2(11) . . . . ?
C9 C10 O4 Sm1 171.7(4) . . . . ?
C19 C20 O5 Sm1 1.5(12) . . . . ?
C21 C20 O5 Sm1 178.9(5) . . . . ?
C19 C18 O6 Sm1 1.4(13) . . . . ?
C17 C18 O6 Sm1 -176.9(5) . . . . ?
C7 C8 S1 C5 2.0(8) . . . . ?
C6 C5 S1 C8 -1.1(6) . . . . ?
C4 C5 S1 C8 176.8(6) . . . . ?
C15 C16 S2 C13 -0.1(8) . . . . ?
C14 C13 S2 C16 0.0(6) . . . . ?
C12 C13 S2 C16 -178.8(6) . . . . ?
C23 C24 S3 C21 -0.4(8) . . . . ?
C20 C21 S3 C24 -175.4(6) . . . . ?
C22 C21 S3 C24 -0.1(6) . . . . ?
C20 O5 Sm1 O2 83.2(7) . . . . ?
C20 O5 Sm1 O6 -1.6(7) . . . . ?
C20 O5 Sm1 O4 43.8(9) . . . . ?
C20 O5 Sm1 O3 -161.3(6) . . . . ?
C20 O5 Sm1 O1 156.4(7) . . . . ?
C20 O5 Sm1 N1 -67.3(7) . . . . ?
C20 O5 Sm1 N3 -117.9(7) . . . . ?
C2 O2 Sm1 O5 44.7(5) . . . . ?
C2 O2 Sm1 O6 117.1(5) . . . . ?
C2 O2 Sm1 O4 -152.4(5) . . . . ?
C2 O2 Sm1 O3 -90.2(5) . . . . ?
C2 O2 Sm1 O1 -30.2(5) . . . . ?
C2 O2 Sm1 N1 160.4(5) . . . . ?
C2 O2 Sm1 N3 5.7(7) . . . . ?
C18 O6 Sm1 O5 0.1(6) . . . . ?
C18 O6 Sm1 O2 -83.2(7) . . . . ?
C18 O6 Sm1 O4 -161.0(7) . . . . ?
C18 O6 Sm1 O3 151.2(6) . . . . ?
C18 O6 Sm1 O1 -32.5(8) . . . . ?
C18 O6 Sm1 N1 118.1(7) . . . . ?
C18 O6 Sm1 N3 64.5(7) . . . . ?
C10 O4 Sm1 O5 173.3(5) . . . . ?
C10 O4 Sm1 O2 133.4(6) . . . . ?
C10 O4 Sm1 O6 -144.1(6) . . . . ?
C10 O4 Sm1 O3 12.1(6) . . . . ?
C10 O4 Sm1 O1 70.9(6) . . . . ?
C10 O4 Sm1 N1 -68.9(6) . . . . ?
C10 O4 Sm1 N3 -30.6(6) . . . . ?
C12 O3 Sm1 O5 178.4(6) . . . . ?
C12 O3 Sm1 O2 -79.6(6) . . . . ?
C12 O3 Sm1 O6 38.3(8) . . . . ?
C12 O3 Sm1 O4 -13.3(6) . . . . ?
C12 O3 Sm1 O1 -139.1(7) . . . . ?
C12 O3 Sm1 N1 70.9(6) . . . . ?
C12 O3 Sm1 N3 135.0(7) . . . . ?
C4 O1 Sm1 O5 -47.9(5) . . . . ?
C4 O1 Sm1 O2 38.4(5) . . . . ?
C4 O1 Sm1 O6 -15.6(6) . . . . ?
C4 O1 Sm1 O4 104.5(5) . . . . ?
C4 O1 Sm1 O3 162.4(5) . . . . ?
C4 O1 Sm1 N1 -149.8(5) . . . . ?
C4 O1 Sm1 N3 -122.7(5) . . . . ?
C25 N1 Sm1 O5 -65.3(5) . . . . ?
C27 N1 Sm1 O5 124.5(5) . . . . ?
C25 N1 Sm1 O2 -173.3(4) . . . . ?
C27 N1 Sm1 O2 16.4(7) . . . . ?
C25 N1 Sm1 O6 -128.7(5) . . . . ?
C27 N1 Sm1 O6 61.0(5) . . . . ?
C25 N1 Sm1 O4 140.1(5) . . . . ?
C27 N1 Sm1 O4 -30.2(5) . . . . ?
C25 N1 Sm1 O3 68.0(4) . . . . ?
C27 N1 Sm1 O3 -102.3(5) . . . . ?
C25 N1 Sm1 O1 21.8(6) . . . . ?
C27 N1 Sm1 O1 -148.4(5) . . . . ?
C25 N1 Sm1 N3 -8.7(4) . . . . ?
C27 N1 Sm1 N3 -178.9(6) . . . . ?
C32 N3 Sm1 O5 132.8(5) . . . . ?
C33 N3 Sm1 O5 -52.3(5) . . . . ?
C32 N3 Sm1 O2 173.4(4) . . . . ?
C33 N3 Sm1 O2 -11.7(6) . . . . ?
C32 N3 Sm1 O6 69.4(5) . . . . ?
C33 N3 Sm1 O6 -115.7(5) . . . . ?
C32 N3 Sm1 O4 -36.1(5) . . . . ?
C33 N3 Sm1 O4 138.8(4) . . . . ?
C32 N3 Sm1 O3 -78.1(4) . . . . ?
C33 N3 Sm1 O3 96.7(5) . . . . ?
C32 N3 Sm1 O1 -152.4(5) . . . . ?
C33 N3 Sm1 O1 22.5(5) . . . . ?
C32 N3 Sm1 N1 7.7(4) . . . . ?
C33 N3 Sm1 N1 -177.4(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        74.16
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         1.574
_refine_diff_density_min         -1.431
_refine_diff_density_rms         0.115
