# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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. 
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data_mx3353
_database_code_depnum_ccdc_archive 'CCDC 1494663'
_audit_update_record             
;
2016-11-15 deposited with the CCDC.
2016-11-25 downloaded from the CCDC.
;
_audit_creation_date             2016-11-15
_audit_creation_method           
;
  Olex2 1.2
  (compiled Dec  5 2012 16:20:19, GUI svn.r4385)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C42 H38 N2 O4 S2, 0.76(C H2 Cl2)'
_chemical_formula_sum            'C42.77 H39.54 Cl1.54 N2 O4 S2'
_chemical_formula_weight         764.25
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.9017(18)
_cell_length_b                   9.2639(19)
_cell_length_c                   13.141(3)
_cell_angle_alpha                97.10(3)
_cell_angle_beta                 101.59(3)
_cell_angle_gamma                107.30(3)
_cell_volume                     993.8(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3095
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4809
_cell_measurement_theta_min      1.6133
_exptl_absorpt_coefficient_mu    0.281
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11646
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         1.613
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
scan:
	Number of images: 358
	           Slice: -110.0000 - 69.0000
	     Image width: 0.5000
	        Exp time: 12.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 40.2277
	          2theta: -20.2509
scan:
	Number of images: 348
	           Slice: -110.0000 - 64.0000
	     Image width: 0.5000
	        Exp time: 12.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 40.2277
	          2theta: -20.2509
scan:
	Number of images: 240
	           Slice: -110.0000 - 10.0000
	     Image width: 0.5000
	        Exp time: 12.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 40.2277
	          2theta: -20.2509
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_number_total             4520
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0158
_diffrn_orient_matrix_UB_12      -0.1185
_diffrn_orient_matrix_UB_13      0.0219
_diffrn_orient_matrix_UB_21      0.1098
_diffrn_orient_matrix_UB_22      -0.0285
_diffrn_orient_matrix_UB_23      -0.0209
_diffrn_orient_matrix_UB_31      0.0295
_diffrn_orient_matrix_UB_32      -0.0029
_diffrn_orient_matrix_UB_33      0.0735
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3924
_reflns_number_total             4518
_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       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL (Sheldrick, 2014)'
_computing_structure_solution    
;
'SHELXT (Sheldrick, 2014)'
;
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4518
_refine_ls_number_restraints     243
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0774
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1015P)²+0.5597P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2008
_refine_ls_wR_factor_ref         0.2086
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  H14 of C14, H13 of C13, H12 of C12, H2 of C2, H1 of C1, {H19A,H19} of C19,
  {H16,H16A} of C16, {H1AA,H1AB} of C1A, H1E of C1E, H2A of C2A
 At 1.5 times of:
  {H20A,H20B,H20C} of C20, {H18A,H18B,H18C} of C18, {H17A,H17B,H17C} of C17,
  {H20D,H20E,H20F} of C20A, {H21D,H21E,H21F} of C21A, {H18D,H18E,H18F} of C18A,
  {H17D,H17E,H17F} of C17A, {H21A,H21B,H21C} of C21
2. Restrained distances
 C18A-C16 = C17A-C16
 1.54 with sigma of 0.01
 S1A-C1E
 1.76 with sigma of 0.01
 C2A-C1E
 1.39 with sigma of 0.01
 Cl1D-C1A = Cl1B-C1A
 1.76 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C19 ~ C20 ~ C21 ~ C21A ~ C20A: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
C17 ~ C18 ~ C17A ~ C18A: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
S1 ~ C1 ~ C2 ~ C3 ~ C4 ~ S1A ~ C2A ~ C1E: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C21) ~ Ueq, Uanis(C21A) ~ Ueq, Uanis(C19) ~ Ueq, Uanis(C20A) ~ Ueq, Uanis(C20) ~ Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C17) ~ Ueq, Uanis(C17A) ~ Ueq, Uanis(C18) ~ Ueq, Uanis(C18A) ~ Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(S1) ~ Ueq, Uanis(C1) ~ Ueq, Uanis(C2) ~ Ueq, Uanis(C3) ~ Ueq, Uanis(C4) ~ Ueq, Uanis(S1A) ~ Ueq, Uanis(C2A) ~ Ueq, Uanis(C1E) ~ Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(H16)=1-Sof(H16A)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18)=
 Sof(H18A)=Sof(H18B)=Sof(H18C)=1-Sof(H16A)=1-Sof(H16A)=1-Sof(H16A)=1-Sof(H16A)=
 1-Sof(H16A)=1-Sof(H16A)=1-Sof(H16A)=1-Sof(H16A)
 1-Sof(H19)=Sof(H19)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C21)=Sof(H21A)=
 Sof(H21B)=Sof(H21C)=1-Sof(H19)=1-Sof(H19)=1-Sof(H19)=1-Sof(H19)=1-Sof(H19)=1-
 Sof(H19)=1-Sof(H19)=1-Sof(H19)
 Sof(S1)=Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=1-Sof(C1)=1-Sof(C1)=1-Sof(C1)=1-
 Sof(C1)=1-Sof(C1)
 Sof(Cl1B)=Sof(Cl1D)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)
5.a Riding coordinates:
 C18(H18A,H18B,H18C), C18A(H18D,H18E,H18F)
5.b Ternary CH refined with riding coordinates:
 C16(H16), C16(H16A), C19(H19A), C19(H19)
5.c Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB)
5.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C12(H12), C13(H13), C14(H14), C2A(H2A), C1E(H1E)
5.e Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C17A(H17D,H17E,
 H17F), C21A(H21D,H21E,H21F), C20A(H20D,H20E,H20F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.2565(2) 0.64982(19) 0.72529(11) 0.0365(3) Uani 0.758(4) 1 d . U P A 1
O1 O 0.5045(2) 0.8752(2) 0.68292(14) 0.0516(5) Uani 1 1 d . . . . .
O2 O 0.8562(3) 1.3160(2) 0.89655(15) 0.0605(6) Uani 1 1 d . . . . .
N1 N 0.6797(2) 1.0968(2) 0.79025(14) 0.0324(4) Uani 1 1 d . . . . .
C1 C 0.1188(8) 0.5428(9) 0.7863(5) 0.0422(12) Uani 0.758(4) 1 d . U P A 1
H1 H 0.0393 0.4496 0.7512 0.051 Uiso 0.758(4) 1 calc R . P A 1
C2 C 0.134(2) 0.6018(16) 0.8852(11) 0.056(3) Uani 0.758(4) 1 d . U P A 1
H2 H 0.0649 0.5573 0.9256 0.067 Uiso 0.758(4) 1 calc R . P A 1
C3 C 0.2710(3) 0.7445(2) 0.92522(17) 0.0317(5) Uani 1 1 d . U . . .
C4 C 0.3474(3) 0.7848(2) 0.84182(17) 0.0303(5) Uani 1 1 d . U . . .
C5 C 0.4771(2) 0.9198(2) 0.85791(17) 0.0295(5) Uani 1 1 d . . . . .
C6 C 0.5367(2) 1.0197(2) 0.95751(16) 0.0282(4) Uani 1 1 d . . . . .
C7 C 0.6686(3) 1.1570(2) 0.97528(17) 0.0312(5) Uani 1 1 d . . . . .
C8 C 0.7435(3) 1.1989(3) 0.88727(18) 0.0368(5) Uani 1 1 d . . . . .
C9 C 0.5510(3) 0.9580(3) 0.76939(17) 0.0332(5) Uani 1 1 d . . . . .
C10 C 0.7519(3) 1.1407(3) 0.70368(18) 0.0351(5) Uani 1 1 d . . . . .
C11 C 0.6843(3) 1.2235(3) 0.63810(19) 0.0413(6) Uani 1 1 d . . . . .
C12 C 0.7553(4) 1.2624(3) 0.5550(2) 0.0542(7) Uani 1 1 d . . . . .
H12 H 0.7126 1.3171 0.5090 0.065 Uiso 1 1 calc R . . . .
C13 C 0.8850(4) 1.2220(4) 0.5402(2) 0.0620(9) Uani 1 1 d . . . . .
H13 H 0.9297 1.2490 0.4842 0.074 Uiso 1 1 calc R . . . .
C14 C 0.9506(4) 1.1418(4) 0.6069(3) 0.0593(9) Uani 1 1 d . . . . .
H14 H 1.0396 1.1153 0.5955 0.071 Uiso 1 1 calc R . . . .
C15 C 0.8867(3) 1.0985(3) 0.6923(2) 0.0453(6) Uani 1 1 d . . . . .
C16 C 0.5444(4) 1.2756(3) 0.6537(2) 0.0514(7) Uani 1 1 d D . . . .
H16 H 0.5090 1.2364 0.7139 0.062 Uiso 0.868(17) 1 calc R . P B 1
H16A H 0.5546 1.3373 0.5985 0.062 Uiso 0.132(17) 1 calc R . P B 2
C17 C 0.4001(5) 1.2202(11) 0.5587(4) 0.076(2) Uani 0.868(17) 1 d . U P B 1
H17A H 0.4306 1.2638 0.5003 0.114 Uiso 0.868(17) 1 calc GR . P B 1
H17B H 0.3132 1.2517 0.5756 0.114 Uiso 0.868(17) 1 calc GR . P B 1
H17C H 0.3649 1.1098 0.5398 0.114 Uiso 0.868(17) 1 calc GR . P B 1
C18 C 0.5984(8) 1.4525(6) 0.6795(9) 0.109(3) Uani 0.868(17) 1 d . U P B 1
H18A H 0.6762 1.4894 0.7471 0.163 Uiso 0.868(17) 1 d R . P B 1
H18B H 0.5051 1.4831 0.6825 0.163 Uiso 0.868(17) 1 d R . P B 1
H18C H 0.6466 1.4953 0.6262 0.163 Uiso 0.868(17) 1 d R . P B 1
C19 C 0.9601(4) 1.0122(4) 0.7659(3) 0.0622(8) Uani 1 1 d . U . . .
H19A H 0.8877 0.9916 0.8134 0.075 Uiso 0.467(17) 1 calc R . P C 2
H19 H 0.9369 1.0293 0.8353 0.075 Uiso 0.533(17) 1 calc R . P C 1
C20 C 0.8867(13) 0.8375(12) 0.7115(12) 0.077(3) Uani 0.533(17) 1 d . U P C 1
H20A H 0.9319 0.7780 0.7558 0.116 Uiso 0.533(17) 1 calc GR . P C 1
H20B H 0.9124 0.8239 0.6441 0.116 Uiso 0.533(17) 1 calc GR . P C 1
H20C H 0.7708 0.8036 0.7011 0.116 Uiso 0.533(17) 1 calc GR . P C 1
C21 C 1.1474(8) 1.0652(10) 0.7758(10) 0.072(3) Uani 0.533(17) 1 d . U P C 1
H21A H 1.2002 1.0330 0.8357 0.108 Uiso 0.533(17) 1 calc GR . P C 1
H21B H 1.1891 1.1755 0.7853 0.108 Uiso 0.533(17) 1 calc GR . P C 1
H21C H 1.1678 1.0195 0.7126 0.108 Uiso 0.533(17) 1 calc GR . P C 1
Cl1B Cl 0.5376(8) 0.5205(11) 0.9543(7) 0.237(4) Uani 0.380(4) 1 d D U P D -1
Cl1D Cl 0.8007(9) 0.7933(8) 0.9506(4) 0.178(3) Uani 0.380(4) 1 d D U P D -1
C17A C 0.400(3) 1.144(4) 0.579(3) 0.069(9) Uani 0.132(17) 1 d D U P B 2
H17D H 0.4174 1.1333 0.5089 0.104 Uiso 0.132(17) 1 calc GR . P B 2
H17E H 0.3019 1.1676 0.5772 0.104 Uiso 0.132(17) 1 calc GR . P B 2
H17F H 0.3917 1.0497 0.6038 0.104 Uiso 0.132(17) 1 calc GR . P B 2
C18A C 0.578(7) 1.418(5) 0.739(4) 0.114(14) Uani 0.132(17) 1 d D U P B 2
H18D H 0.5252 1.3918 0.7944 0.171 Uiso 0.132(17) 1 d R . P B 2
H18E H 0.5408 1.4938 0.7079 0.171 Uiso 0.132(17) 1 d R . P B 2
H18F H 0.6933 1.4594 0.7680 0.171 Uiso 0.132(17) 1 d R . P B 2
C21A C 1.1310(15) 1.1063(15) 0.8430(13) 0.099(4) Uani 0.467(17) 1 d . U P C 2
H21D H 1.1648 1.0423 0.8886 0.148 Uiso 0.467(17) 1 calc GR . P C 2
H21E H 1.1235 1.1950 0.8851 0.148 Uiso 0.467(17) 1 calc GR . P C 2
H21F H 1.2090 1.1390 0.8024 0.148 Uiso 0.467(17) 1 calc GR . P C 2
C20A C 0.959(2) 0.8562(18) 0.7210(14) 0.091(4) Uani 0.467(17) 1 d . U P C 2
H20D H 0.8568 0.8007 0.6714 0.136 Uiso 0.467(17) 1 calc GR . P C 2
H20E H 0.9759 0.8011 0.7771 0.136 Uiso 0.467(17) 1 calc GR . P C 2
H20F H 1.0451 0.8664 0.6854 0.136 Uiso 0.467(17) 1 calc GR . P C 2
S1A S 0.1227(14) 0.5798(12) 0.8954(8) 0.0457(15) Uani 0.242(4) 1 d D U P A 2
C2A C 0.272(3) 0.662(3) 0.7540(16) 0.045(5) Uani 0.242(4) 1 d D U P A 2
H2A H 0.3063 0.6616 0.6918 0.054 Uiso 0.242(4) 1 calc R . P A 2
C1E C 0.143(3) 0.542(3) 0.7653(12) 0.044(4) Uani 0.242(4) 1 d D U P A 2
H1E H 0.0780 0.4571 0.7130 0.053 Uiso 0.242(4) 1 calc R . P A 2
C1A C 0.7460(14) 0.6169(14) 0.9822(15) 0.177(6) Uani 0.380(4) 1 d D U P D -1
H1AA H 0.7919 0.6277 1.0574 0.213 Uiso 0.380(4) 1 calc R . P D -1
H1AB H 0.7941 0.5532 0.9444 0.213 Uiso 0.380(4) 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 1.731(5) . ?
S1 C4 1.729(3) . ?
O1 C9 1.207(3) . ?
O2 C8 1.212(3) . ?
N1 C8 1.390(3) . ?
N1 C9 1.397(3) . ?
N1 C10 1.458(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.310(13) . ?
C2 H2 0.9300 . ?
C2 C3 1.457(14) . ?
C3 C4 1.433(3) . ?
C3 C7 1.400(3) 2_677 ?
C3 S1A 1.634(10) . ?
C4 C5 1.385(3) . ?
C4 C2A 1.41(2) . ?
C5 C6 1.407(3) . ?
C5 C9 1.477(3) . ?
C6 C6 1.435(4) 2_677 ?
C6 C7 1.407(3) . ?
C7 C3 1.400(3) 2_677 ?
C7 C8 1.483(3) . ?
C10 C11 1.387(4) . ?
C10 C15 1.397(3) . ?
C11 C12 1.400(3) . ?
C11 C16 1.504(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.356(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.370(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.405(4) . ?
C15 C19 1.500(4) . ?
C16 H16 0.9800 . ?
C16 H16A 0.9800 . ?
C16 C17 1.509(5) . ?
C16 C18 1.536(6) . ?
C16 C17A 1.537(10) . ?
C16 C18A 1.535(10) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9599 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9800 . ?
C19 H19 0.9800 . ?
C19 C20 1.567(12) . ?
C19 C21 1.564(7) . ?
C19 C21A 1.572(11) . ?
C19 C20A 1.489(16) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
Cl1B C1A 1.741(9) . ?
Cl1D C1A 1.691(9) . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?
C18A H18D 0.9599 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C21A H21D 0.9600 . ?
C21A H21E 0.9600 . ?
C21A H21F 0.9600 . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?
S1A C1E 1.757(10) . ?
C2A H2A 0.9300 . ?
C2A C1E 1.386(10) . ?
C1E H1E 0.9300 . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?

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
C4 S1 C1 90.0(2) . . ?
C8 N1 C9 125.10(18) . . ?
C8 N1 C10 116.88(18) . . ?
C9 N1 C10 118.01(18) . . ?
S1 C1 H1 122.2 . . ?
C2 C1 S1 115.5(8) . . ?
C2 C1 H1 122.2 . . ?
C1 C2 H2 123.6 . . ?
C1 C2 C3 112.8(11) . . ?
C3 C2 H2 123.6 . . ?
C4 C3 C2 109.5(6) . . ?
C4 C3 S1A 115.5(4) . . ?
C7 C3 C2 131.7(6) 2_677 . ?
C7 C3 C4 118.85(19) 2_677 . ?
C7 C3 S1A 125.6(4) 2_677 . ?
C3 C4 S1 112.21(16) . . ?
C5 C4 S1 126.71(17) . . ?
C5 C4 C3 121.1(2) . . ?
C5 C4 C2A 131.7(9) . . ?
C2A C4 C3 107.2(8) . . ?
C4 C5 C6 120.13(19) . . ?
C4 C5 C9 119.4(2) . . ?
C6 C5 C9 120.52(19) . . ?
C5 C6 C6 119.7(2) . 2_677 ?
C7 C6 C5 120.86(19) . . ?
C7 C6 C6 119.5(2) . 2_677 ?
C3 C7 C6 120.81(19) 2_677 . ?
C3 C7 C8 119.58(19) 2_677 . ?
C6 C7 C8 119.6(2) . . ?
O2 C8 N1 119.5(2) . . ?
O2 C8 C7 123.2(2) . . ?
N1 C8 C7 117.34(19) . . ?
O1 C9 N1 120.72(19) . . ?
O1 C9 C5 122.7(2) . . ?
N1 C9 C5 116.56(19) . . ?
C11 C10 N1 118.2(2) . . ?
C11 C10 C15 123.7(2) . . ?
C15 C10 N1 118.1(2) . . ?
C10 C11 C12 116.8(3) . . ?
C10 C11 C16 123.6(2) . . ?
C12 C11 C16 119.6(3) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.5(3) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.5(2) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.2 . . ?
C13 C14 C15 121.6(3) . . ?
C15 C14 H14 119.2 . . ?
C10 C15 C14 115.9(3) . . ?
C10 C15 C19 122.7(2) . . ?
C14 C15 C19 121.4(3) . . ?
C11 C16 H16 108.3 . . ?
C11 C16 H16A 92.1 . . ?
C11 C16 C17 113.8(3) . . ?
C11 C16 C18 110.3(3) . . ?
C11 C16 C17A 100.9(13) . . ?
C11 C16 C18A 119(2) . . ?
C17 C16 H16 108.3 . . ?
C17 C16 C18 107.5(7) . . ?
C18 C16 H16 108.3 . . ?
C17A C16 H16A 92.1 . . ?
C18A C16 H16A 92.1 . . ?
C18A C16 C17A 140(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.0 . . ?
C16 C18 H18B 108.9 . . ?
C16 C18 H18C 110.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 103.6 . . ?
C15 C19 H19 111.2 . . ?
C15 C19 C20 106.8(6) . . ?
C15 C19 C21 108.3(4) . . ?
C15 C19 C21A 116.1(5) . . ?
C20 C19 H19 111.2 . . ?
C21 C19 H19 111.2 . . ?
C21 C19 C20 107.9(5) . . ?
C21A C19 H19A 103.6 . . ?
C20A C19 C15 118.1(7) . . ?
C20A C19 H19A 103.6 . . ?
C20A C19 C21A 109.6(7) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C17A H17D 109.5 . . ?
C16 C17A H17E 109.5 . . ?
C16 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C16 C18A H18D 111.4 . . ?
C16 C18A H18E 110.0 . . ?
C16 C18A H18F 107.0 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C19 C21A H21D 109.5 . . ?
C19 C21A H21E 109.5 . . ?
C19 C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C19 C20A H20D 109.5 . . ?
C19 C20A H20E 109.5 . . ?
C19 C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C3 S1A C1E 92.6(10) . . ?
C4 C2A H2A 121.8 . . ?
C1E C2A C4 116.4(17) . . ?
C1E C2A H2A 121.8 . . ?
S1A C1E H1E 125.9 . . ?
C2A C1E S1A 108.2(15) . . ?
C2A C1E H1E 125.9 . . ?
Cl1B C1A H1AA 108.4 . . ?
Cl1B C1A H1AB 108.4 . . ?
Cl1D C1A Cl1B 115.6(8) . . ?
Cl1D C1A H1AA 108.4 . . ?
Cl1D C1A H1AB 108.4 . . ?
H1AA C1A H1AB 107.5 . . ?

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
S1 C1 C2 C3 -2.6(16) . . . . ?
S1 C4 C5 C6 179.2(2) . . . . ?
S1 C4 C5 C9 -0.4(3) . . . . ?
S1 C4 C2A C1E -139(13) . . . . ?
N1 C10 C11 C12 -179.3(2) . . . . ?
N1 C10 C11 C16 2.3(4) . . . . ?
N1 C10 C15 C14 179.3(2) . . . . ?
N1 C10 C15 C19 -0.7(4) . . . . ?
C1 S1 C4 C3 0.4(4) . . . . ?
C1 S1 C4 C5 -178.5(4) . . . . ?
C1 S1 C4 C2A 39(11) . . . . ?
C1 C2 C3 C4 2.7(14) . . . . ?
C1 C2 C3 C7 -179.2(7) . . . 2_677 ?
C1 C2 C3 S1A -145(10) . . . . ?
C2 C3 C4 S1 -1.8(8) . . . . ?
C2 C3 C4 C5 177.2(7) . . . . ?
C2 C3 C4 C2A -6.0(15) . . . . ?
C2 C3 S1A C1E 34(8) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C3 C4 C5 C9 -179.2(2) . . . . ?
C3 C4 C2A C1E 3(3) . . . . ?
C3 C7 C8 O2 -0.1(4) 2_677 . . . ?
C3 C7 C8 N1 179.6(2) 2_677 . . . ?
C3 S1A C1E C2A 2(2) . . . . ?
C4 S1 C1 C2 1.3(11) . . . . ?
C4 C3 S1A C1E -0.2(12) . . . . ?
C4 C5 C6 C6 0.5(4) . . . 2_677 ?
C4 C5 C6 C7 179.8(2) . . . . ?
C4 C5 C9 O1 -1.0(4) . . . . ?
C4 C5 C9 N1 179.0(2) . . . . ?
C4 C2A C1E S1A -4(3) . . . . ?
C5 C4 C2A C1E 179.7(17) . . . . ?
C5 C6 C7 C3 -179.3(2) . . . 2_677 ?
C5 C6 C7 C8 1.4(3) . . . . ?
C6 C5 C9 O1 179.5(2) . . . . ?
C6 C5 C9 N1 -0.5(3) . . . . ?
C6 C6 C7 C3 0.1(4) 2_677 . . 2_677 ?
C6 C6 C7 C8 -179.3(2) 2_677 . . . ?
C6 C7 C8 O2 179.2(2) . . . . ?
C6 C7 C8 N1 -1.0(3) . . . . ?
C7 C3 C4 S1 179.93(19) 2_677 . . . ?
C7 C3 C4 C5 -1.1(3) 2_677 . . . ?
C7 C3 C4 C2A 175.7(13) 2_677 . . . ?
C7 C3 S1A C1E -177.4(11) 2_677 . . . ?
C8 N1 C9 O1 -179.1(2) . . . . ?
C8 N1 C9 C5 0.9(3) . . . . ?
C8 N1 C10 C11 -91.2(3) . . . . ?
C8 N1 C10 C15 88.1(3) . . . . ?
C9 N1 C8 O2 179.6(2) . . . . ?
C9 N1 C8 C7 -0.1(4) . . . . ?
C9 N1 C10 C11 87.8(3) . . . . ?
C9 N1 C10 C15 -93.0(3) . . . . ?
C9 C5 C6 C6 -180.0(2) . . . 2_677 ?
C9 C5 C6 C7 -0.6(3) . . . . ?
C10 N1 C8 O2 -1.5(4) . . . . ?
C10 N1 C8 C7 178.7(2) . . . . ?
C10 N1 C9 O1 2.1(4) . . . . ?
C10 N1 C9 C5 -178.0(2) . . . . ?
C10 C11 C12 C13 -0.6(4) . . . . ?
C10 C11 C16 C17 -123.5(5) . . . . ?
C10 C11 C16 C18 115.5(6) . . . . ?
C10 C11 C16 C17A -95.3(19) . . . . ?
C10 C11 C16 C18A 79(3) . . . . ?
C10 C15 C19 C20 96.7(5) . . . . ?
C10 C15 C19 C21 -147.4(6) . . . . ?
C10 C15 C19 C21A -109.1(9) . . . . ?
C10 C15 C19 C20A 117.7(9) . . . . ?
C11 C10 C15 C14 -1.6(4) . . . . ?
C11 C10 C15 C19 178.5(3) . . . . ?
C11 C12 C13 C14 -0.2(5) . . . . ?
C12 C11 C16 C17 58.2(5) . . . . ?
C12 C11 C16 C18 -62.8(6) . . . . ?
C12 C11 C16 C17A 86.4(19) . . . . ?
C12 C11 C16 C18A -100(3) . . . . ?
C12 C13 C14 C15 0.1(5) . . . . ?
C13 C14 C15 C10 0.7(4) . . . . ?
C13 C14 C15 C19 -179.3(3) . . . . ?
C14 C15 C19 C20 -83.3(5) . . . . ?
C14 C15 C19 C21 32.6(6) . . . . ?
C14 C15 C19 C21A 71.0(9) . . . . ?
C14 C15 C19 C20A -62.3(9) . . . . ?
C15 C10 C11 C12 1.5(4) . . . . ?
C15 C10 C11 C16 -176.9(2) . . . . ?
C16 C11 C12 C13 177.9(3) . . . . ?
S1A C3 C4 S1 2.6(6) . . . . ?
S1A C3 C4 C5 -178.5(5) . . . . ?
S1A C3 C4 C2A -1.7(14) . . . . ?
C2A C4 C5 C6 -175.5(16) . . . . ?
C2A C4 C5 C9 4.9(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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.
;
_shelxl_version_number           2013-4
####################################################################### 
# 
# 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_mx3491
_database_code_depnum_ccdc_archive 'CCDC 1494664'
_audit_update_record             
;
2016-10-19 deposited with the CCDC.
2016-11-25 downloaded from the CCDC.
;
_audit_creation_date             2016-10-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H36 F18 N2 O4 S2'
_chemical_formula_sum            'C50 H36 F18 N2 O4 S2'
_chemical_formula_weight         1134.93
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   6.6539(13)
_cell_length_b                   13.569(3)
_cell_length_c                   14.640(3)
_cell_angle_alpha                71.22(3)
_cell_angle_beta                 78.76(3)
_cell_angle_gamma                84.06(3)
_cell_volume                     1226.2(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4230
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4846
_cell_measurement_theta_min      1.4914
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.225
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0686
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11922
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.513
_diffrn_reflns_theta_min         1.810
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 12.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 40.2557
	          2theta: -20.2214
scan:
	Number of images: 266
	           Slice: -78.0000 - 55.0000
	     Image width: 0.5000
	        Exp time: 12.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 40.2557
	          2theta: -20.2214
scan:
	Number of images: 160
	           Slice: -20.0000 - 60.0000
	     Image width: 0.5000
	        Exp time: 12.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 40.2557
	          2theta: -20.2214
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_number_total             5585
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0132
_diffrn_orient_matrix_UB_12      -0.1115
_diffrn_orient_matrix_UB_13      -0.1045
_diffrn_orient_matrix_UB_21      -0.0343
_diffrn_orient_matrix_UB_22      0.0523
_diffrn_orient_matrix_UB_23      -0.0465
_diffrn_orient_matrix_UB_31      0.0723
_diffrn_orient_matrix_UB_32      0.0113
_diffrn_orient_matrix_UB_33      -0.0027
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4528
_reflns_number_total             5584
_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       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2014)'
_computing_structure_solution    
;
'SHELXT (Sheldrick, 2014)'
;
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         5584
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0913
_refine_ls_restrained_S_all      1.204
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0708P)²+0.9825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2051
_refine_ls_wR_factor_ref         0.2191
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C25-C24
 1.54 with sigma of 0.01
 F2-C22 = F1-C22 = F4-C23 = F3-C23 = F6-C24 = F5-C24 = F7-C25 = F8-C25 = F9-C25
 1.43 with sigma of 0.01
 S1A-C19 = S1A-C21 = S1-C21 = S1-C18
 1.76 with sigma of 0.01
 C21-C20
 1.51 with sigma of 0.01
 C20-C19
 1.39 with sigma of 0.01
 C21-C20A
 1.39 with sigma of 0.01
 C20A-C18
 1.51 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C7 \\sim C8 \\sim C9: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04
C18 \\sim C19 \\sim C20 \\sim C21: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04
S1A \\sim C20 \\sim C20A \\sim S1: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C9) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C20) \\sim Ueq, Uanis(S1A) \\sim Ueq, Uanis(S1) \\sim Ueq, Uanis(C20A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(S1A)=Sof(C20A)=Sof(H20A)=1-FVAR(1)
 Sof(S1)=Sof(C20)=Sof(H20)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C20(H20), C20A(H20A)
5.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.5580(4) 0.32112(19) 0.46292(17) 0.0407(5) Uani 0.604(4) 1 d D U P A 1
F1 F 0.1993(3) 0.3241(2) 0.38208(19) 0.0883(9) Uani 1 1 d D . . . .
F2 F 0.2247(4) 0.4770(2) 0.2727(2) 0.0863(9) Uani 1 1 d D . . . .
F3 F 0.5487(4) 0.25887(19) 0.2719(2) 0.0787(8) Uani 1 1 d D . . . .
F4 F 0.5327(4) 0.4093(2) 0.16173(17) 0.0755(7) Uani 1 1 d D . . . .
F5 F 0.1847(5) 0.2089(3) 0.2626(3) 0.1130(11) Uani 1 1 d D . . . .
F6 F 0.3874(4) 0.2566(3) 0.1220(2) 0.1058(11) Uani 1 1 d D . . . .
F7 F 0.0101(5) 0.3089(3) 0.1040(3) 0.1268(14) Uani 1 1 d D . . . .
F8 F 0.1793(8) 0.4468(3) 0.0833(4) 0.1577(19) Uani 1 1 d D . . . .
F9 F -0.0388(4) 0.3803(4) 0.2183(4) 0.160(2) Uani 1 1 d D . . . .
O1 O 1.2324(4) 0.29216(18) 0.74018(19) 0.0598(7) Uani 1 1 d . . . . .
O2 O 0.7147(4) 0.21485(19) 0.61874(18) 0.0616(7) Uani 1 1 d . . . . .
N1 N 0.9731(4) 0.25261(18) 0.68089(19) 0.0421(6) Uani 1 1 d . . . . .
C1 C 0.9590(5) 0.1502(2) 0.7561(2) 0.0487(8) Uani 1 1 d . . . . .
C2 C 1.0893(6) 0.0693(3) 0.7370(3) 0.0621(10) Uani 1 1 d . . . . .
C3 C 1.0699(7) -0.0277(3) 0.8100(4) 0.0713(12) Uani 1 1 d . . . . .
H3 H 1.1529 -0.0843 0.8005 0.086 Uiso 1 1 calc R . . . .
C4 C 0.9317(7) -0.0406(3) 0.8942(3) 0.0675(11) Uani 1 1 d . . . . .
H4 H 0.9207 -0.1059 0.9411 0.081 Uiso 1 1 calc R . . . .
C5 C 0.8080(6) 0.0417(3) 0.9110(3) 0.0605(10) Uani 1 1 d . . . . .
H5 H 0.7169 0.0317 0.9698 0.073 Uiso 1 1 calc R . . . .
C6 C 0.8175(5) 0.1397(2) 0.8411(2) 0.0495(8) Uani 1 1 d . . . . .
C7 C 1.2419(8) 0.0820(3) 0.6432(4) 0.0882(16) Uani 1 1 d . U . . .
H7 H 1.2695 0.1562 0.6147 0.106 Uiso 1 1 calc R . . . .
C8 C 1.1477(11) 0.0514(6) 0.5708(5) 0.132(3) Uani 1 1 d . U . . .
H8A H 1.1235 -0.0218 0.5953 0.198 Uiso 1 1 calc GR . . . .
H8B H 1.2396 0.0663 0.5092 0.198 Uiso 1 1 calc GR . . . .
H8C H 1.0201 0.0901 0.5619 0.198 Uiso 1 1 calc GR . . . .
C9 C 1.4450(8) 0.0236(4) 0.6586(5) 0.108(2) Uani 1 1 d . U . . .
H9A H 1.4942 0.0389 0.7097 0.162 Uiso 1 1 calc GR . . . .
H9B H 1.5427 0.0447 0.5990 0.162 Uiso 1 1 calc GR . . . .
H9C H 1.4272 -0.0499 0.6767 0.162 Uiso 1 1 calc GR . . . .
C10 C 0.6819(6) 0.2304(3) 0.8614(3) 0.0563(9) Uani 1 1 d . . . . .
H10 H 0.6674 0.2819 0.7981 0.068 Uiso 1 1 calc R . . . .
C11 C 0.4687(6) 0.1986(3) 0.9155(3) 0.0635(10) Uani 1 1 d . . . . .
H11A H 0.4114 0.1604 0.8825 0.095 Uiso 1 1 calc GR . . . .
H11B H 0.3833 0.2597 0.9171 0.095 Uiso 1 1 calc GR . . . .
H11C H 0.4764 0.1554 0.9812 0.095 Uiso 1 1 calc GR . . . .
C12 C 0.7822(7) 0.2831(3) 0.9178(4) 0.0805(13) Uani 1 1 d . . . . .
H12A H 0.7890 0.2361 0.9822 0.121 Uiso 1 1 calc GR . . . .
H12B H 0.7023 0.3448 0.9229 0.121 Uiso 1 1 calc GR . . . .
H12C H 0.9182 0.3016 0.8837 0.121 Uiso 1 1 calc GR . . . .
C13 C 1.1189(5) 0.3188(2) 0.6814(2) 0.0425(7) Uani 1 1 d . . . . .
C14 C 1.1263(4) 0.4229(2) 0.6066(2) 0.0362(6) Uani 1 1 d . . . . .
C15 C 0.9950(4) 0.4502(2) 0.53625(19) 0.0322(6) Uani 1 1 d . . . . .
C16 C 0.8545(4) 0.3788(2) 0.5382(2) 0.0352(6) Uani 1 1 d . . . . .
C17 C 0.8382(5) 0.2760(2) 0.6141(2) 0.0431(7) Uani 1 1 d . . . . .
C18 C 0.7290(4) 0.4062(2) 0.4677(2) 0.0363(6) Uani 1 1 d D U . . .
C19 C 0.7379(4) 0.5055(2) 0.3949(2) 0.0367(6) Uani 1 1 d D U . . .
C20 C 0.5985(16) 0.5109(7) 0.3331(7) 0.040(2) Uani 0.604(4) 1 d D U P A 1
H20 H 0.5782 0.5687 0.2800 0.048 Uiso 0.604(4) 1 calc R . P A 1
C21 C 0.4895(4) 0.4156(2) 0.3617(2) 0.0404(7) Uani 1 1 d D U . . .
C22 C 0.3342(5) 0.3895(3) 0.3140(3) 0.0503(8) Uani 1 1 d D . . . .
C23 C 0.4199(5) 0.3390(3) 0.2351(3) 0.0532(9) Uani 1 1 d D . . . .
C24 C 0.2731(6) 0.2928(4) 0.1913(3) 0.0734(13) Uani 1 1 d D . . . .
C25 C 0.1022(7) 0.3590(5) 0.1489(5) 0.113(2) Uani 1 1 d D . . . .
S1A S 0.5778(7) 0.5357(3) 0.3074(3) 0.0415(9) Uani 0.396(4) 1 d D U P A 2
C20A C 0.570(2) 0.3545(9) 0.4422(10) 0.053(4) Uani 0.396(4) 1 d D U P A 2
H20A H 0.5298 0.2872 0.4775 0.064 Uiso 0.396(4) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C18 1.728(3) . ?
S1 C21 1.723(4) . ?
F1 C22 1.354(4) . ?
F2 C22 1.356(4) . ?
F3 C23 1.348(4) . ?
F4 C23 1.343(4) . ?
F5 C24 1.366(5) . ?
F6 C24 1.338(4) . ?
F7 C25 1.342(5) . ?
F8 C25 1.344(6) . ?
F9 C25 1.326(6) . ?
O1 C13 1.199(4) . ?
O2 C17 1.205(4) . ?
N1 C1 1.468(4) . ?
N1 C13 1.392(4) . ?
N1 C17 1.395(4) . ?
C1 C2 1.392(5) . ?
C1 C6 1.384(5) . ?
C2 C3 1.403(5) . ?
C2 C7 1.512(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.360(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.392(4) . ?
C6 C10 1.522(5) . ?
C7 H7 0.9800 . ?
C7 C8 1.512(9) . ?
C7 C9 1.512(7) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10 0.9800 . ?
C10 C11 1.515(5) . ?
C10 C12 1.527(6) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.481(4) . ?
C14 C15 1.414(4) . ?
C14 C19 1.385(4) 2_766 ?
C15 C15 1.422(5) 2_766 ?
C15 C16 1.405(4) . ?
C16 C17 1.476(4) . ?
C16 C18 1.388(4) . ?
C18 C19 1.422(4) . ?
C18 C20A 1.490(9) . ?
C19 C14 1.385(4) 2_766 ?
C19 C20 1.398(7) . ?
C19 S1A 1.746(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.450(8) . ?
C21 C22 1.481(4) . ?
C21 S1A 1.678(5) . ?
C21 C20A 1.376(9) . ?
C22 C23 1.517(5) . ?
C23 C24 1.545(5) . ?
C24 C25 1.480(6) . ?
C20A H20A 0.9300 . ?

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
C21 S1 C18 88.14(18) . . ?
C13 N1 C1 117.9(3) . . ?
C13 N1 C17 125.0(3) . . ?
C17 N1 C1 117.1(3) . . ?
C2 C1 N1 117.7(3) . . ?
C6 C1 N1 118.2(3) . . ?
C6 C1 C2 124.1(3) . . ?
C1 C2 C3 116.1(4) . . ?
C1 C2 C7 123.3(3) . . ?
C3 C2 C7 120.5(4) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(4) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 120.9(3) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(4) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 116.8(3) . . ?
C1 C6 C10 122.9(3) . . ?
C5 C6 C10 120.2(3) . . ?
C2 C7 H7 107.3 . . ?
C8 C7 C2 109.8(5) . . ?
C8 C7 H7 107.3 . . ?
C8 C7 C9 111.3(5) . . ?
C9 C7 C2 113.5(5) . . ?
C9 C7 H7 107.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10 107.6 . . ?
C6 C10 C12 110.9(3) . . ?
C11 C10 C6 112.8(3) . . ?
C11 C10 H10 107.6 . . ?
C11 C10 C12 110.1(3) . . ?
C12 C10 H10 107.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C13 N1 121.0(3) . . ?
O1 C13 C14 122.0(3) . . ?
N1 C13 C14 116.9(3) . . ?
C15 C14 C13 120.4(3) . . ?
C19 C14 C13 120.2(3) 2_766 . ?
C19 C14 C15 119.4(3) 2_766 . ?
C14 C15 C15 120.1(3) . 2_766 ?
C16 C15 C14 119.8(3) . . ?
C16 C15 C15 120.1(3) . 2_766 ?
C15 C16 C17 121.0(3) . . ?
C18 C16 C15 119.1(3) . . ?
C18 C16 C17 119.9(3) . . ?
O2 C17 N1 121.2(3) . . ?
O2 C17 C16 122.0(3) . . ?
N1 C17 C16 116.8(3) . . ?
C16 C18 S1 121.8(2) . . ?
C16 C18 C19 121.2(2) . . ?
C16 C18 C20A 136.0(4) . . ?
C19 C18 S1 117.0(2) . . ?
C19 C18 C20A 102.8(4) . . ?
C14 C19 C18 120.1(3) 2_766 . ?
C14 C19 C20 131.0(4) 2_766 . ?
C14 C19 S1A 120.5(3) 2_766 . ?
C18 C19 S1A 119.4(2) . . ?
C20 C19 C18 108.8(4) . . ?
C19 C20 H20 124.0 . . ?
C19 C20 C21 112.0(5) . . ?
C21 C20 H20 124.0 . . ?
C20 C21 S1 114.1(3) . . ?
C20 C21 C22 128.5(4) . . ?
C22 C21 S1 117.4(2) . . ?
C22 C21 S1A 114.2(3) . . ?
C20A C21 C22 128.7(5) . . ?
C20A C21 S1A 117.0(5) . . ?
F1 C22 F2 106.7(3) . . ?
F1 C22 C21 109.9(3) . . ?
F1 C22 C23 107.6(3) . . ?
F2 C22 C21 109.7(3) . . ?
F2 C22 C23 107.5(3) . . ?
C21 C22 C23 115.1(3) . . ?
F3 C23 C22 108.2(3) . . ?
F3 C23 C24 105.0(3) . . ?
F4 C23 F3 107.1(3) . . ?
F4 C23 C22 107.5(3) . . ?
F4 C23 C24 108.4(3) . . ?
C22 C23 C24 119.9(3) . . ?
F5 C24 C23 108.5(3) . . ?
F5 C24 C25 105.8(4) . . ?
F6 C24 F5 106.8(4) . . ?
F6 C24 C23 107.5(3) . . ?
F6 C24 C25 107.9(4) . . ?
C25 C24 C23 119.6(4) . . ?
F7 C25 F8 109.4(5) . . ?
F7 C25 C24 110.2(4) . . ?
F8 C25 C24 108.3(4) . . ?
F9 C25 F7 107.2(4) . . ?
F9 C25 F8 110.9(5) . . ?
F9 C25 C24 110.9(5) . . ?
C21 S1A C19 87.2(2) . . ?
C18 C20A H20A 123.2 . . ?
C21 C20A C18 113.7(7) . . ?
C21 C20A H20A 123.2 . . ?

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
S1 C18 C19 C14 -179.0(2) . . . 2_766 ?
S1 C18 C19 C20 -0.2(6) . . . . ?
S1 C21 C22 F1 32.6(4) . . . . ?
S1 C21 C22 F2 149.6(3) . . . . ?
S1 C21 C22 C23 -89.0(4) . . . . ?
F1 C22 C23 F3 -72.5(3) . . . . ?
F1 C22 C23 F4 172.1(3) . . . . ?
F1 C22 C23 C24 47.8(4) . . . . ?
F2 C22 C23 F3 172.9(3) . . . . ?
F2 C22 C23 F4 57.5(3) . . . . ?
F2 C22 C23 C24 -66.8(4) . . . . ?
F3 C23 C24 F5 55.2(4) . . . . ?
F3 C23 C24 F6 -60.0(4) . . . . ?
F3 C23 C24 C25 176.6(4) . . . . ?
F4 C23 C24 F5 169.4(3) . . . . ?
F4 C23 C24 F6 54.2(5) . . . . ?
F4 C23 C24 C25 -69.2(5) . . . . ?
F5 C24 C25 F7 -65.1(5) . . . . ?
F5 C24 C25 F8 175.3(4) . . . . ?
F5 C24 C25 F9 53.4(5) . . . . ?
F6 C24 C25 F7 48.9(6) . . . . ?
F6 C24 C25 F8 -70.7(5) . . . . ?
F6 C24 C25 F9 167.5(4) . . . . ?
O1 C13 C14 C15 177.7(3) . . . . ?
O1 C13 C14 C19 -2.3(5) . . . 2_766 ?
N1 C1 C2 C3 -179.3(4) . . . . ?
N1 C1 C2 C7 -0.4(6) . . . . ?
N1 C1 C6 C5 -180.0(3) . . . . ?
N1 C1 C6 C10 -2.2(5) . . . . ?
N1 C13 C14 C15 -2.5(4) . . . . ?
N1 C13 C14 C19 177.5(3) . . . 2_766 ?
C1 N1 C13 O1 1.5(5) . . . . ?
C1 N1 C13 C14 -178.3(3) . . . . ?
C1 N1 C17 O2 0.6(5) . . . . ?
C1 N1 C17 C16 -179.4(3) . . . . ?
C1 C2 C3 C4 -0.4(7) . . . . ?
C1 C2 C7 C8 -94.0(5) . . . . ?
C1 C2 C7 C9 140.7(4) . . . . ?
C1 C6 C10 C11 143.6(4) . . . . ?
C1 C6 C10 C12 -92.4(4) . . . . ?
C2 C1 C6 C5 0.2(6) . . . . ?
C2 C1 C6 C10 177.9(4) . . . . ?
C2 C3 C4 C5 -0.7(7) . . . . ?
C3 C2 C7 C8 84.8(6) . . . . ?
C3 C2 C7 C9 -40.5(7) . . . . ?
C3 C4 C5 C6 1.6(7) . . . . ?
C4 C5 C6 C1 -1.3(6) . . . . ?
C4 C5 C6 C10 -179.1(4) . . . . ?
C5 C6 C10 C11 -38.7(5) . . . . ?
C5 C6 C10 C12 85.3(4) . . . . ?
C6 C1 C2 C3 0.6(6) . . . . ?
C6 C1 C2 C7 179.5(4) . . . . ?
C7 C2 C3 C4 -179.2(5) . . . . ?
C13 N1 C1 C2 -85.8(4) . . . . ?
C13 N1 C1 C6 94.3(4) . . . . ?
C13 N1 C17 O2 -179.4(3) . . . . ?
C13 N1 C17 C16 0.5(5) . . . . ?
C13 C14 C15 C15 -179.1(3) . . . 2_766 ?
C13 C14 C15 C16 1.0(4) . . . . ?
C14 C15 C16 C17 1.4(4) . . . . ?
C14 C15 C16 C18 -179.0(3) . . . . ?
C14 C19 C20 C21 178.8(4) 2_766 . . . ?
C14 C19 S1A C21 178.7(3) 2_766 . . . ?
C15 C15 C16 C17 -178.6(3) 2_766 . . . ?
C15 C15 C16 C18 1.0(5) 2_766 . . . ?
C15 C16 C17 O2 177.8(3) . . . . ?
C15 C16 C17 N1 -2.1(4) . . . . ?
C15 C16 C18 S1 178.0(2) . . . . ?
C15 C16 C18 C19 -1.0(4) . . . . ?
C15 C16 C18 C20A 177.6(10) . . . . ?
C16 C18 C19 C14 0.0(4) . . . 2_766 ?
C16 C18 C19 C20 178.9(6) . . . . ?
C16 C18 C19 S1A 179.5(3) . . . . ?
C16 C18 C20A C21 -178.6(5) . . . . ?
C17 N1 C1 C2 94.2(4) . . . . ?
C17 N1 C1 C6 -85.7(4) . . . . ?
C17 N1 C13 O1 -178.5(3) . . . . ?
C17 N1 C13 C14 1.7(5) . . . . ?
C17 C16 C18 S1 -2.4(4) . . . . ?
C17 C16 C18 C19 178.6(3) . . . . ?
C17 C16 C18 C20A -2.8(11) . . . . ?
C18 S1 C21 C20 -0.1(6) . . . . ?
C18 S1 C21 C22 178.5(2) . . . . ?
C18 C16 C17 O2 -1.8(5) . . . . ?
C18 C16 C17 N1 178.3(3) . . . . ?
C18 C19 C20 C21 0.1(10) . . . . ?
C18 C19 S1A C21 -0.8(4) . . . . ?
C19 C14 C15 C15 0.9(5) 2_766 . . 2_766 ?
C19 C14 C15 C16 -179.0(3) 2_766 . . . ?
C19 C18 C20A C21 0.1(13) . . . . ?
C19 C20 C21 S1 0.0(10) . . . . ?
C19 C20 C21 C22 -178.4(4) . . . . ?
C20 C21 C22 F1 -149.0(7) . . . . ?
C20 C21 C22 F2 -32.0(8) . . . . ?
C20 C21 C22 C23 89.4(7) . . . . ?
C21 S1 C18 C16 -178.9(3) . . . . ?
C21 S1 C18 C19 0.1(3) . . . . ?
C21 C22 C23 F3 50.3(4) . . . . ?
C21 C22 C23 F4 -65.1(4) . . . . ?
C21 C22 C23 C24 170.6(3) . . . . ?
C22 C21 S1A C19 -178.4(2) . . . . ?
C22 C21 C20A C18 178.3(6) . . . . ?
C22 C23 C24 F5 -66.7(5) . . . . ?
C22 C23 C24 F6 178.2(4) . . . . ?
C22 C23 C24 C25 54.7(6) . . . . ?
C23 C24 C25 F7 172.1(4) . . . . ?
C23 C24 C25 F8 52.5(6) . . . . ?
C23 C24 C25 F9 -69.3(6) . . . . ?
S1A C21 C22 F1 -147.9(3) . . . . ?
S1A C21 C22 F2 -30.9(4) . . . . ?
S1A C21 C22 C23 90.5(4) . . . . ?
S1A C21 C20A C18 -0.7(15) . . . . ?
C20A C18 C19 C14 -179.0(8) . . . 2_766 ?
C20A C18 C19 S1A 0.5(8) . . . . ?
C20A C21 C22 F1 33.0(11) . . . . ?
C20A C21 C22 F2 150.0(10) . . . . ?
C20A C21 C22 C23 -88.6(10) . . . . ?
C20A C21 S1A C19 0.9(9) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1494665'
_audit_update_record             
;
2016-10-19 deposited with the CCDC.
2016-11-25 downloaded from the CCDC.
;
_audit_creation_date             2016-10-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H8 F14 N2 O4 S2'
_chemical_formula_sum            'C26 H8 F14 N2 O4 S2'
_chemical_formula_weight         742.46
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   28.23(2)
_cell_length_b                   11.002(9)
_cell_length_c                   8.319(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.130(11)
_cell_angle_gamma                90
_cell_volume                     2580(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5906
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      25.3455
_cell_measurement_theta_min      1.4449
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.350
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6254
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            4616
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.417
_diffrn_reflns_theta_min         0.722
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 12.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 60.3342
	          2theta: -19.9706
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 12.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 60.3342
	          2theta: -19.9706
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_number_total             4909
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0063
_diffrn_orient_matrix_UB_12      0.1139
_diffrn_orient_matrix_UB_13      -0.0384
_diffrn_orient_matrix_UB_21      -0.0882
_diffrn_orient_matrix_UB_22      0.0113
_diffrn_orient_matrix_UB_23      0.0189
_diffrn_orient_matrix_UB_31      0.0085
_diffrn_orient_matrix_UB_32      0.0124
_diffrn_orient_matrix_UB_33      0.0321
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4175
_reflns_number_total             4616
_reflns_special_details          
;
 _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       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2014)'
_computing_structure_solution    
;
'SHELXT (Sheldrick, 2014)'
;
_refine_diff_density_max         0.719
_refine_diff_density_min         -1.054
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         4616
_refine_ls_number_restraints     184
_refine_ls_R_factor_all          0.1393
_refine_ls_R_factor_gt           0.1312
_refine_ls_restrained_S_all      1.148
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0643P)²+33.9419P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3363
_refine_ls_wR_factor_ref         0.3400
_refine_special_details          
;
 Refined as a 3-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.487(9) 0.275(6) 0.238(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 S1A-C14A = S1A-C12 = S1-C15 = S1-C14
 1.76 with sigma of 0.01
 C14-C13 = C14A-C13A
 1.39 with sigma of 0.01
 C13-C12 = C15-C13A
 1.51 with sigma of 0.01
 S2-C7 = S2-C6 = S2A-C4 = S2A-C6A
 1.76 with sigma of 0.01
 C6A-C5A = C6-C5
 1.39 with sigma of 0.01
 C7-C5A = C5-C4
 1.51 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C13A \\sim C14 \\sim C14A \\sim S1 \\sim C13 \\sim S1A: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04
S2 \\sim C5 \\sim C6 \\sim S2A \\sim C6A \\sim C5A: within 1.7A with sigma of
0.02 and sigma for terminal atoms of 0.04
Uanis(C14) \\sim Ueq, Uanis(C14A) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(S1A)
\\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(S1) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(S2) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(S2A) \\sim
Ueq, Uanis(C6A) \\sim Ueq, Uanis(C5A) \\sim Ueq: with sigma of 0.01 and sigma
for terminal atoms of 0.02
5. Others
 Sof(S1A)=Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14A)=Sof(S2A)=Sof(C6A)=Sof(H6A)=
 Sof(C5A)=Sof(H5A)=1-FVAR(1)
 Sof(S1)=Sof(S2)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(C13)=Sof(H13)=Sof(C14)=
 Sof(H14)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C23(H23A,H23B)
6.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C13(H13), C14(H14), C13A(H13A), C14A(H14A), C6A(H6A), C5A(H5A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.2807(3) 0.3410(5) 0.5370(14) 0.0323(14) Uani 0.672(9) 1 d D U P A 1
S2 S 0.2159(3) 1.0897(4) 0.3964(13) 0.0284(15) Uani 0.672(9) 1 d D U P A 1
F1 F 0.0640(3) 0.5543(6) 0.3218(11) 0.054(2) Uani 1 1 d . . . . .
F2 F 0.0964(3) 0.3917(8) 0.4241(9) 0.053(2) Uani 1 1 d . . . . .
F3 F 0.0359(2) 0.4020(7) 0.0477(8) 0.0470(19) Uani 1 1 d . . . . .
F4 F 0.0568(2) 0.2510(7) 0.2067(10) 0.0480(19) Uani 1 1 d . . . . .
F5 F -0.0027(3) 0.3483(9) 0.4328(10) 0.062(2) Uani 1 1 d . . . . .
F6 F -0.0355(3) 0.2935(9) 0.2041(14) 0.081(3) Uani 1 1 d . . . . .
F7 F -0.0264(3) 0.4807(7) 0.2603(12) 0.058(2) Uani 1 1 d . . . . .
F8 F 0.4324(3) 0.9114(7) 0.6289(11) 0.052(2) Uani 1 1 d . . . . .
F9 F 0.3966(2) 1.0784(7) 0.5594(9) 0.049(2) Uani 1 1 d . . . . .
F10 F 0.4245(3) 1.1904(8) 0.8277(14) 0.075(3) Uani 1 1 d . . . . .
F11 F 0.4551(3) 1.0253(10) 0.9313(10) 0.072(3) Uani 1 1 d . . . . .
F12 F 0.5190(3) 1.0165(8) 0.7010(13) 0.067(3) Uani 1 1 d . . . . .
F13 F 0.4878(3) 1.1712(11) 0.5838(13) 0.090(4) Uani 1 1 d . . . . .
F14 F 0.5192(3) 1.1827(9) 0.8256(12) 0.073(3) Uani 1 1 d . . . . .
O1 O 0.1973(3) 0.3635(6) 0.3517(11) 0.037(2) Uani 1 1 d . . . . .
O2 O 0.1293(3) 0.7061(6) 0.1368(10) 0.0323(18) Uani 1 1 d . . . . .
O3 O 0.2947(3) 1.0683(6) 0.6037(10) 0.0309(18) Uani 1 1 d . . . . .
O4 O 0.3688(3) 0.7244(7) 0.7912(10) 0.0346(19) Uani 1 1 d . . . . .
N1 N 0.1605(3) 0.5358(8) 0.2590(11) 0.0236(19) Uani 1 1 d . . . . .
N2 N 0.3342(3) 0.8956(8) 0.6846(10) 0.0238(19) Uani 1 1 d . . . . .
C1 C 0.1969(4) 0.4757(9) 0.3478(14) 0.027(2) Uani 1 1 d . . . . .
C2 C 0.1592(4) 0.6640(9) 0.2316(12) 0.025(2) Uani 1 1 d . . . . .
C3 C 0.1943(3) 0.7362(9) 0.3270(12) 0.023(2) Uani 1 1 d . . . . .
C4 C 0.1917(3) 0.8633(9) 0.3239(12) 0.021(2) Uani 1 1 d D . . . .
C5 C 0.1545(8) 0.9440(17) 0.243(4) 0.021(5) Uani 0.672(9) 1 d D U P A 1
H5 H 0.1269 0.9162 0.1889 0.025 Uiso 0.672(9) 1 calc R . P A 1
C6 C 0.1669(6) 1.0655(19) 0.260(2) 0.026(4) Uani 0.672(9) 1 d D U P A 1
H6 H 0.1509 1.1280 0.2053 0.031 Uiso 0.672(9) 1 calc R . P A 1
C7 C 0.2256(4) 0.9341(7) 0.4156(12) 0.026(2) Uani 1 1 d D . . . .
C8 C 0.2620(3) 0.8799(9) 0.5055(12) 0.021(2) Uani 1 1 d . . . . .
C9 C 0.2976(4) 0.9567(9) 0.5985(12) 0.024(2) Uani 1 1 d . . . . .
C10 C 0.3383(3) 0.7697(9) 0.6990(13) 0.025(2) Uani 1 1 d . . . . .
C11 C 0.3028(3) 0.6955(9) 0.6052(12) 0.022(2) Uani 1 1 d . . . . .
C12 C 0.3050(3) 0.5683(8) 0.6093(11) 0.021(2) Uani 1 1 d D . . . .
C13 C 0.3408(10) 0.4883(17) 0.697(5) 0.027(5) Uani 0.672(9) 1 d D U P A 1
H13 H 0.3664 0.5164 0.7619 0.032 Uiso 0.672(9) 1 calc R . P A 1
C14 C 0.3304(7) 0.367(2) 0.669(2) 0.028(4) Uani 0.672(9) 1 d D U P A 1
H14 H 0.3483 0.3040 0.7161 0.034 Uiso 0.672(9) 1 calc R . P A 1
C15 C 0.2715(4) 0.4968(7) 0.5206(13) 0.025(2) Uani 1 1 d D . . . .
C16 C 0.2345(4) 0.5503(9) 0.4298(12) 0.021(2) Uani 1 1 d . . . . .
C17 C 0.2312(3) 0.6794(8) 0.4206(12) 0.020(2) Uani 1 1 d . . . . .
C18 C 0.2657(3) 0.7527(9) 0.5114(11) 0.0178(19) Uani 1 1 d . . . . .
C19 C 0.1236(3) 0.4621(9) 0.1767(12) 0.024(2) Uani 1 1 d . . . . .
H19A H 0.1363 0.3828 0.1519 0.029 Uiso 1 1 calc R . . . .
H19B H 0.1131 0.5009 0.0763 0.029 Uiso 1 1 calc R . . . .
C20 C 0.0817(4) 0.4471(10) 0.2819(14) 0.032(3) Uani 1 1 d . . . . .
C21 C 0.0417(4) 0.3670(10) 0.2028(13) 0.030(2) Uani 1 1 d . . . . .
C22 C -0.0065(4) 0.3728(11) 0.2778(15) 0.035(3) Uani 1 1 d . . . . .
C23 C 0.3675(3) 0.9691(10) 0.7813(13) 0.027(2) Uani 1 1 d . . . . .
H23A H 0.3789 0.9228 0.8749 0.032 Uiso 1 1 calc R . . . .
H23B H 0.3514 1.0407 0.8189 0.032 Uiso 1 1 calc R . . . .
C24 C 0.4099(4) 1.0086(9) 0.6864(13) 0.028(2) Uani 1 1 d . . . . .
C25 C 0.4462(4) 1.0851(11) 0.7929(15) 0.036(3) Uani 1 1 d . . . . .
C26 C 0.4938(5) 1.1141(12) 0.7239(18) 0.046(3) Uani 1 1 d . . . . .
S1A S 0.3499(5) 0.4883(11) 0.716(2) 0.029(3) Uani 0.328(9) 1 d D U P A 2
C13A C 0.280(2) 0.3626(15) 0.545(12) 0.028(8) Uani 0.328(9) 1 d D U P A 2
H13A H 0.2610 0.2986 0.5076 0.033 Uiso 0.328(9) 1 calc R . P A 2
C14A C 0.3226(17) 0.356(3) 0.637(6) 0.029(5) Uani 0.328(9) 1 d D U P A 2
H14A H 0.3369 0.2808 0.6564 0.035 Uiso 0.328(9) 1 calc R . P A 2
S2A S 0.1484(5) 0.9439(11) 0.2085(19) 0.027(3) Uani 0.328(9) 1 d D U P A 2
C6A C 0.1747(16) 1.075(3) 0.295(5) 0.024(5) Uani 0.328(9) 1 d D U P A 2
H6A H 0.1598 1.1498 0.2811 0.029 Uiso 0.328(9) 1 calc R . P A 2
C5A C 0.218(2) 1.0678(16) 0.385(10) 0.022(8) Uani 0.328(9) 1 d D U P A 2
H5A H 0.2374 1.1318 0.4180 0.026 Uiso 0.328(9) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C14 1.756(9) . ?
S1 C15 1.739(8) . ?
S2 C6 1.760(9) . ?
S2 C7 1.739(8) . ?
F1 C20 1.330(13) . ?
F2 C20 1.374(14) . ?
F3 C21 1.348(13) . ?
F4 C21 1.346(13) . ?
F5 C22 1.316(15) . ?
F6 C22 1.323(14) . ?
F7 C22 1.317(14) . ?
F8 C24 1.345(13) . ?
F9 C24 1.343(13) . ?
F10 C25 1.349(14) . ?
F11 C25 1.337(15) . ?
F12 C26 1.307(16) . ?
F13 C26 1.327(17) . ?
F14 C26 1.317(15) . ?
O1 C1 1.235(12) . ?
O2 C2 1.216(13) . ?
O3 C9 1.232(12) . ?
O4 C10 1.227(12) . ?
N1 C1 1.399(14) . ?
N1 C2 1.429(13) . ?
N1 C19 1.461(12) . ?
N2 C9 1.395(13) . ?
N2 C10 1.394(13) . ?
N2 C23 1.451(12) . ?
C1 C16 1.478(14) . ?
C2 C3 1.468(14) . ?
C3 C4 1.400(13) . ?
C3 C17 1.412(14) . ?
C4 C5 1.506(10) . ?
C4 C7 1.423(14) . ?
C4 S2A 1.754(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.373(14) . ?
C7 C5A 1.508(11) . ?
C8 C9 1.496(14) . ?
C8 C18 1.404(14) . ?
C10 C11 1.481(14) . ?
C11 C12 1.401(13) . ?
C11 C18 1.418(13) . ?
C12 C13 1.501(10) . ?
C12 C15 1.407(14) . ?
C12 S1A 1.746(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.386(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.387(14) . ?
C15 C13A 1.508(11) . ?
C16 C17 1.424(13) . ?
C17 C18 1.447(13) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.517(15) . ?
C20 C21 1.551(15) . ?
C21 C22 1.529(16) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.531(15) . ?
C24 C25 1.564(15) . ?
C25 C26 1.524(18) . ?
S1A C14A 1.758(10) . ?
C13A H13A 0.9300 . ?
C13A C14A 1.389(11) . ?
C14A H14A 0.9300 . ?
S2A C6A 1.759(10) . ?
C6A H6A 0.9300 . ?
C6A C5A 1.390(11) . ?
C5A H5A 0.9300 . ?

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
C15 S1 C14 90.0(9) . . ?
C7 S2 C6 91.4(9) . . ?
C1 N1 C2 124.2(8) . . ?
C1 N1 C19 118.0(8) . . ?
C2 N1 C19 117.5(9) . . ?
C9 N2 C23 117.1(9) . . ?
C10 N2 C9 125.3(8) . . ?
C10 N2 C23 117.2(9) . . ?
O1 C1 N1 119.5(10) . . ?
O1 C1 C16 122.5(10) . . ?
N1 C1 C16 117.9(8) . . ?
O2 C2 N1 119.4(10) . . ?
O2 C2 C3 124.7(10) . . ?
N1 C2 C3 115.9(9) . . ?
C4 C3 C2 119.8(9) . . ?
C4 C3 C17 119.3(9) . . ?
C17 C3 C2 120.9(9) . . ?
C3 C4 C5 129.2(12) . . ?
C3 C4 C7 120.3(8) . . ?
C3 C4 S2A 123.3(9) . . ?
C7 C4 C5 110.4(11) . . ?
C7 C4 S2A 116.4(8) . . ?
C4 C5 H5 124.6 . . ?
C6 C5 C4 110.9(17) . . ?
C6 C5 H5 124.6 . . ?
S2 C6 H6 123.3 . . ?
C5 C6 S2 113.4(15) . . ?
C5 C6 H6 123.3 . . ?
C4 C7 S2 113.1(7) . . ?
C4 C7 C5A 110.7(19) . . ?
C8 C7 S2 125.9(8) . . ?
C8 C7 C4 121.0(8) . . ?
C8 C7 C5A 128.0(18) . . ?
C7 C8 C9 119.9(9) . . ?
C7 C8 C18 120.3(9) . . ?
C18 C8 C9 119.8(9) . . ?
O3 C9 N2 120.8(9) . . ?
O3 C9 C8 122.4(10) . . ?
N2 C9 C8 116.8(9) . . ?
O4 C10 N2 120.7(9) . . ?
O4 C10 C11 122.4(9) . . ?
N2 C10 C11 116.9(9) . . ?
C12 C11 C10 120.8(9) . . ?
C12 C11 C18 119.1(9) . . ?
C18 C11 C10 120.2(9) . . ?
C11 C12 C13 128.6(12) . . ?
C11 C12 C15 121.2(8) . . ?
C11 C12 S1A 123.0(9) . . ?
C15 C12 C13 110.1(12) . . ?
C15 C12 S1A 115.7(8) . . ?
C12 C13 H13 124.7 . . ?
C14 C13 C12 110.6(18) . . ?
C14 C13 H13 124.7 . . ?
S1 C14 H14 122.7 . . ?
C13 C14 S1 114.6(16) . . ?
C13 C14 H14 122.7 . . ?
C12 C15 S1 114.6(7) . . ?
C12 C15 C13A 112(2) . . ?
C16 C15 S1 124.5(8) . . ?
C16 C15 C12 120.9(8) . . ?
C16 C15 C13A 127(2) . . ?
C15 C16 C1 121.0(9) . . ?
C15 C16 C17 119.8(9) . . ?
C17 C16 C1 119.1(9) . . ?
C3 C17 C16 121.0(9) . . ?
C3 C17 C18 119.8(9) . . ?
C16 C17 C18 119.2(9) . . ?
C8 C18 C11 120.9(9) . . ?
C8 C18 C17 119.4(8) . . ?
C11 C18 C17 119.7(9) . . ?
N1 C19 H19A 109.6 . . ?
N1 C19 H19B 109.6 . . ?
N1 C19 C20 110.4(8) . . ?
H19A C19 H19B 108.1 . . ?
C20 C19 H19A 109.6 . . ?
C20 C19 H19B 109.6 . . ?
F1 C20 F2 106.2(9) . . ?
F1 C20 C19 111.3(9) . . ?
F1 C20 C21 109.5(10) . . ?
F2 C20 C19 109.7(9) . . ?
F2 C20 C21 107.0(9) . . ?
C19 C20 C21 112.9(9) . . ?
F3 C21 C20 106.9(9) . . ?
F3 C21 C22 108.4(9) . . ?
F4 C21 F3 108.4(9) . . ?
F4 C21 C20 107.8(9) . . ?
F4 C21 C22 108.6(9) . . ?
C22 C21 C20 116.6(9) . . ?
F5 C22 F6 109.5(11) . . ?
F5 C22 F7 107.7(11) . . ?
F5 C22 C21 111.4(10) . . ?
F6 C22 C21 109.0(10) . . ?
F7 C22 F6 107.1(10) . . ?
F7 C22 C21 112.0(10) . . ?
N2 C23 H23A 109.2 . . ?
N2 C23 H23B 109.2 . . ?
N2 C23 C24 111.9(9) . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
F8 C24 C23 110.8(9) . . ?
F8 C24 C25 108.8(9) . . ?
F9 C24 F8 106.9(10) . . ?
F9 C24 C23 112.1(9) . . ?
F9 C24 C25 106.5(9) . . ?
C23 C24 C25 111.5(9) . . ?
F10 C25 C24 107.0(9) . . ?
F10 C25 C26 108.7(10) . . ?
F11 C25 F10 107.7(11) . . ?
F11 C25 C24 108.0(10) . . ?
F11 C25 C26 107.4(10) . . ?
C26 C25 C24 117.6(10) . . ?
F12 C26 F13 107.8(13) . . ?
F12 C26 F14 106.5(11) . . ?
F12 C26 C25 112.3(11) . . ?
F13 C26 C25 110.9(11) . . ?
F14 C26 F13 109.4(12) . . ?
F14 C26 C25 109.8(11) . . ?
C12 S1A C14A 86(2) . . ?
C15 C13A H13A 127.6 . . ?
C14A C13A C15 105(4) . . ?
C14A C13A H13A 127.6 . . ?
S1A C14A H14A 119.7 . . ?
C13A C14A S1A 121(4) . . ?
C13A C14A H14A 119.7 . . ?
C4 S2A C6A 85.6(18) . . ?
S2A C6A H6A 119.7 . . ?
C5A C6A S2A 121(3) . . ?
C5A C6A H6A 119.7 . . ?
C7 C5A H5A 127.3 . . ?
C6A C5A C7 105(3) . . ?
C6A C5A H5A 127.3 . . ?

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
S1 C15 C16 C1 4.9(16) . . . . ?
S1 C15 C16 C17 -177.9(9) . . . . ?
S2 C7 C8 C9 0.1(15) . . . . ?
S2 C7 C8 C18 179.8(9) . . . . ?
F1 C20 C21 F3 81.1(11) . . . . ?
F1 C20 C21 F4 -162.5(9) . . . . ?
F1 C20 C21 C22 -40.3(13) . . . . ?
F2 C20 C21 F3 -164.2(9) . . . . ?
F2 C20 C21 F4 -47.9(12) . . . . ?
F2 C20 C21 C22 74.4(12) . . . . ?
F3 C21 C22 F5 -175.3(10) . . . . ?
F3 C21 C22 F6 63.8(13) . . . . ?
F3 C21 C22 F7 -54.6(13) . . . . ?
F4 C21 C22 F5 67.2(13) . . . . ?
F4 C21 C22 F6 -53.8(13) . . . . ?
F4 C21 C22 F7 -172.1(10) . . . . ?
F8 C24 C25 F10 170.7(10) . . . . ?
F8 C24 C25 F11 -73.6(12) . . . . ?
F8 C24 C25 C26 48.1(14) . . . . ?
F9 C24 C25 F10 55.8(12) . . . . ?
F9 C24 C25 F11 171.5(10) . . . . ?
F9 C24 C25 C26 -66.8(13) . . . . ?
F10 C25 C26 F12 174.1(12) . . . . ?
F10 C25 C26 F13 -65.2(14) . . . . ?
F10 C25 C26 F14 55.8(15) . . . . ?
F11 C25 C26 F12 57.8(15) . . . . ?
F11 C25 C26 F13 178.5(11) . . . . ?
F11 C25 C26 F14 -60.5(14) . . . . ?
O1 C1 C16 C15 -2.3(17) . . . . ?
O1 C1 C16 C17 -179.5(10) . . . . ?
O2 C2 C3 C4 6.3(16) . . . . ?
O2 C2 C3 C17 -172.8(10) . . . . ?
O4 C10 C11 C12 -4.9(15) . . . . ?
O4 C10 C11 C18 174.3(10) . . . . ?
N1 C1 C16 C15 179.7(10) . . . . ?
N1 C1 C16 C17 2.4(15) . . . . ?
N1 C2 C3 C4 -171.6(9) . . . . ?
N1 C2 C3 C17 9.3(14) . . . . ?
N1 C19 C20 F1 57.7(12) . . . . ?
N1 C19 C20 F2 -59.5(11) . . . . ?
N1 C19 C20 C21 -178.7(9) . . . . ?
N2 C10 C11 C12 178.4(9) . . . . ?
N2 C10 C11 C18 -2.4(14) . . . . ?
N2 C23 C24 F8 -57.3(12) . . . . ?
N2 C23 C24 F9 62.1(12) . . . . ?
N2 C23 C24 C25 -178.6(9) . . . . ?
C1 N1 C2 O2 171.0(10) . . . . ?
C1 N1 C2 C3 -11.0(15) . . . . ?
C1 N1 C19 C20 93.7(11) . . . . ?
C1 C16 C17 C3 -3.8(15) . . . . ?
C1 C16 C17 C18 175.0(9) . . . . ?
C2 N1 C1 O1 -172.9(10) . . . . ?
C2 N1 C1 C16 5.3(15) . . . . ?
C2 N1 C19 C20 -91.7(11) . . . . ?
C2 C3 C4 C5 5(2) . . . . ?
C2 C3 C4 C7 -179.8(9) . . . . ?
C2 C3 C4 S2A -0.6(16) . . . . ?
C2 C3 C17 C16 -2.3(15) . . . . ?
C2 C3 C17 C18 178.9(9) . . . . ?
C3 C4 C5 C6 -176.0(18) . . . . ?
C3 C4 C7 S2 -179.6(9) . . . . ?
C3 C4 C7 C8 1.5(15) . . . . ?
C3 C4 C7 C5A 176(4) . . . . ?
C3 C4 S2A C6A 177.6(19) . . . . ?
C3 C17 C18 C8 0.2(14) . . . . ?
C3 C17 C18 C11 -179.9(9) . . . . ?
C4 C3 C17 C16 178.6(10) . . . . ?
C4 C3 C17 C18 -0.1(14) . . . . ?
C4 C5 C6 S2 -10(3) . . . . ?
C4 C7 C8 C9 178.9(9) . . . . ?
C4 C7 C8 C18 -1.5(15) . . . . ?
C4 C7 C5A C6A 9(7) . . . . ?
C4 S2A C6A C5A 10(6) . . . . ?
C5 C4 C7 S2 -3.7(18) . . . . ?
C5 C4 C7 C8 177.4(17) . . . . ?
C6 S2 C7 C4 -1.5(12) . . . . ?
C6 S2 C7 C8 177.4(12) . . . . ?
C7 S2 C6 C5 7(2) . . . . ?
C7 C4 C5 C6 9(3) . . . . ?
C7 C4 S2A C6A -3(2) . . . . ?
C7 C8 C9 O3 3.2(15) . . . . ?
C7 C8 C9 N2 -178.8(9) . . . . ?
C7 C8 C18 C11 -179.3(9) . . . . ?
C7 C8 C18 C17 0.6(14) . . . . ?
C8 C7 C5A C6A -177(3) . . . . ?
C9 N2 C10 O4 -172.1(10) . . . . ?
C9 N2 C10 C11 4.7(15) . . . . ?
C9 N2 C23 C24 -90.3(11) . . . . ?
C9 C8 C18 C11 0.3(14) . . . . ?
C9 C8 C18 C17 -179.8(8) . . . . ?
C10 N2 C9 O3 173.8(10) . . . . ?
C10 N2 C9 C8 -4.3(15) . . . . ?
C10 N2 C23 C24 96.3(11) . . . . ?
C10 C11 C12 C13 -2(3) . . . . ?
C10 C11 C12 C15 -179.9(9) . . . . ?
C10 C11 C12 S1A -2.6(16) . . . . ?
C10 C11 C18 C8 0.0(14) . . . . ?
C10 C11 C18 C17 -179.9(9) . . . . ?
C11 C12 C13 C14 -179.6(19) . . . . ?
C11 C12 C15 S1 178.5(9) . . . . ?
C11 C12 C15 C16 -1.8(15) . . . . ?
C11 C12 C15 C13A -179(5) . . . . ?
C11 C12 S1A C14A -177(2) . . . . ?
C12 C11 C18 C8 179.3(9) . . . . ?
C12 C11 C18 C17 -0.6(13) . . . . ?
C12 C13 C14 S1 2(4) . . . . ?
C12 C15 C16 C1 -174.7(10) . . . . ?
C12 C15 C16 C17 2.5(15) . . . . ?
C12 C15 C13A C14A -6(8) . . . . ?
C12 S1A C14A C13A -5(7) . . . . ?
C13 C12 C15 S1 0(2) . . . . ?
C13 C12 C15 C16 180(2) . . . . ?
C14 S1 C15 C12 0.9(13) . . . . ?
C14 S1 C15 C16 -178.7(13) . . . . ?
C15 S1 C14 C13 -2(3) . . . . ?
C15 C12 C13 C14 -1(4) . . . . ?
C15 C12 S1A C14A 0(2) . . . . ?
C15 C16 C17 C3 179.0(9) . . . . ?
C15 C16 C17 C18 -2.3(15) . . . . ?
C15 C13A C14A S1A 7(10) . . . . ?
C16 C15 C13A C14A 177(4) . . . . ?
C16 C17 C18 C8 -178.6(9) . . . . ?
C16 C17 C18 C11 1.3(13) . . . . ?
C17 C3 C4 C5 -175.7(19) . . . . ?
C17 C3 C4 C7 -0.7(15) . . . . ?
C17 C3 C4 S2A 178.5(10) . . . . ?
C18 C8 C9 O3 -176.4(10) . . . . ?
C18 C8 C9 N2 1.6(14) . . . . ?
C18 C11 C12 C13 179(2) . . . . ?
C18 C11 C12 C15 0.9(14) . . . . ?
C18 C11 C12 S1A 178.2(11) . . . . ?
C19 N1 C1 O1 1.3(15) . . . . ?
C19 N1 C1 C16 179.5(9) . . . . ?
C19 N1 C2 O2 -3.2(14) . . . . ?
C19 N1 C2 C3 174.8(8) . . . . ?
C19 C20 C21 F3 -43.5(12) . . . . ?
C19 C20 C21 F4 72.9(12) . . . . ?
C19 C20 C21 C22 -164.9(10) . . . . ?
C20 C21 C22 F5 -54.7(14) . . . . ?
C20 C21 C22 F6 -175.6(10) . . . . ?
C20 C21 C22 F7 66.0(13) . . . . ?
C23 N2 C9 O3 1.0(14) . . . . ?
C23 N2 C9 C8 -177.0(9) . . . . ?
C23 N2 C10 O4 0.7(15) . . . . ?
C23 N2 C10 C11 177.4(9) . . . . ?
C23 C24 C25 F10 -66.8(12) . . . . ?
C23 C24 C25 F11 48.9(13) . . . . ?
C23 C24 C25 C26 170.6(10) . . . . ?
C24 C25 C26 F12 -64.2(15) . . . . ?
C24 C25 C26 F13 56.5(16) . . . . ?
C24 C25 C26 F14 177.5(11) . . . . ?
S1A C12 C15 C16 -179.4(11) . . . . ?
S1A C12 C15 C13A 4(5) . . . . ?
C13A C15 C16 C1 2(6) . . . . ?
C13A C15 C16 C17 179(5) . . . . ?
S2A C4 C7 C8 -177.7(10) . . . . ?
S2A C4 C7 C5A -3(4) . . . . ?
S2A C6A C5A C7 -13(9) . . . . ?
C5A C7 C8 C9 5(5) . . . . ?
C5A C7 C8 C18 -175(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.487(9)
2 0.275(6)
3 0.238(7)

