# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_tepsf2tmacl
_database_code_depnum_ccdc_archive 'CCDC 1411525'
_audit_update_record             
;
2015-07-08 deposited with the CCDC.
2015-07-31 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RFACR01_tepsf2tmacl         
;
PROBLEM: The value of the weighted R factor is > 0.35
RESPONSE: Due to poor crystal quality and weak data set 
;
_vrf_PLAT234_tepsf2tmacl         
;
PROBLEM: Large Hirshfeld Difference F2     --  C24     ..       0.32 Ang.  
RESPONSE: Unresolved disorder
;
_vrf_PLAT026_tepsf2tmacl         
;
PROBLEM: Ratio Observed / Unique Reflections too Low ....         38 %     
RESPONSE: Due to poor crystal quality and weak data set
;
_vrf_PLAT084_tepsf2tmacl         
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.41 Report
RESPONSE: Due to weak data and unresolved disorder
;
_vrf_PLAT230_tepsf2tmacl         
;
PROBLEM: Hirshfeld Test Diff for    F3     --  C24     ..       10.0 su    
RESPONSE: Unresolved disorder
;
_vrf_PLAT340_tepsf2tmacl         
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0131 Ang.  
RESPONSE: This alert is due to weak data set associated with crystal quality
and unresolved disorder
;
_vrf_PLAT410_tepsf2tmacl         
;
PROBLEM: Short Intra H...H Contact  H9A    ..  H12A    ..       1.88 Ang.  
RESPONSE: Unresolved disorder
;
# end Validation Reply Form
_audit_creation_date             2015-07-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(Cl), 2(C42 H36 F18 N6 S3), 2(H2 O), 0.5(C8 H22 N2)'
_chemical_formula_sum            'C88 H88 Cl2 F36 N13 O2 S6'
_chemical_formula_weight         2306.97
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 O7 N2'
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'
Cl Cl 0.3640 0.7020 '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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.3759(13)
_cell_length_b                   35.024(4)
_cell_length_c                   16.9047(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.951(6)
_cell_angle_gamma                90
_cell_volume                     11917.2(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2887
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      73.5960
_cell_measurement_theta_min      3.6170
_shelx_estimated_absorpt_T_max   0.885
_shelx_estimated_absorpt_T_min   0.647
_exptl_absorpt_coefficient_mu    2.385
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4708
_exptl_crystal_size_max          0.1999
_exptl_crystal_size_mid          0.1238
_exptl_crystal_size_min          0.0524
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_av_unetI/netI     0.1206
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21625
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.752
_diffrn_reflns_theta_min         3.657
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -43.00   13.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.9013   37.0000  120.0000 56

#__ type_ start__ end____ width___ exp.time_
  2 omega  -49.00   33.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.9013   37.0000 -180.0000 82

#__ type_ start__ end____ width___ exp.time_
  3 omega    1.00   83.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       41.9013  -99.0000   30.0000 82

#__ type_ start__ end____ width___ exp.time_
  4 omega   29.00  106.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000 -150.0000 77

#__ type_ start__ end____ width___ exp.time_
  5 omega   59.00  148.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  178.0000   90.0000 89

#__ type_ start__ end____ width___ exp.time_
  6 omega   87.00  178.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000 -120.0000 91

#__ type_ start__ end____ width___ exp.time_
  7 omega   31.00  109.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000   30.0000 78

#__ type_ start__ end____ width___ exp.time_
  8 omega   38.00   91.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000   60.0000 53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0376194500
_diffrn_orient_matrix_UB_12      0.0163772500
_diffrn_orient_matrix_UB_13      0.0787905000
_diffrn_orient_matrix_UB_21      -0.0005969000
_diffrn_orient_matrix_UB_22      0.0398506000
_diffrn_orient_matrix_UB_23      -0.0387095000
_diffrn_orient_matrix_UB_31      -0.0665799500
_diffrn_orient_matrix_UB_32      0.0088990500
_diffrn_orient_matrix_UB_33      0.0284339000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4589
_reflns_number_total             12014
_reflns_odcompleteness_completeness 99.11
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         12014
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1993
_refine_ls_R_factor_gt           0.1378
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3462
_refine_ls_wR_factor_ref         0.4106
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: C48(0.5) H48A(0.5) H48B(0.5) H48C(0.5) C47(0.5) H47A(0.5)
 H47B(0.5) C49(0.5) H49A(0.5) H49B(0.5) H49C(0.5) C50(0.5) H50A(0.5) H50B(0.5)
 H50C(0.5)
 Fixed U12: Cl01(0) Cl04(0) N8(0)
 Fixed U22: F7(0.196) F8(0.2)
 Fixed U23: Cl01(0) Cl04(0) N8(0)
 Fixed X: Cl01(0.5) Cl04(0.5) N8(0.5)
 Fixed Z: Cl01(0.25) Cl04(0.25) N8(-0.25)
3.a Free rotating group:
 O006(H00A,H00B)
3.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C14(H14A,H14B), C9(H9A,H9B), C7(H7A,H7B), C8(H8A,H8B),
 C10(H10A,H10B)
3.c Aromatic/amide H refined with riding coordinates:
 N6(H6), N1(H1), N5(H5), N2(H2), N3(H3), N4(H4), C27(H27), C31(H31), C29(H29),
 C22(H22), C18(H18), C36(H36), C40(H40), C38(H38), C20(H20)
3.d X=CH2 refined with riding coordinates:
 C47(H47A,H47B)
3.e Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C11(H11A,H11B,H11C), C48(H48A,H48B,
 H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   mixed
_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
Cl01 Cl 0.5000 0.29098(7) 0.2500 0.0648(5) Uani 1 2 d S T P . .
S2 S 0.18435(9) 0.17191(7) 0.27521(11) 0.0872(6) Uani 1 1 d . . . . .
S3 S 0.41625(13) 0.38143(6) -0.01307(13) 0.0937(6) Uani 1 1 d . . . . .
Cl04 Cl 0.5000 0.15176(10) 0.2500 0.1027(9) Uani 1 2 d S T P . .
S1 S 0.54440(12) 0.10560(9) -0.04386(18) 0.1175(9) Uani 1 1 d . . . . .
O006 O 0.4250(2) 0.21989(16) 0.3136(3) 0.0808(13) Uani 1 1 d . . . . .
H00A H 0.4386 0.1999 0.2905 0.121 Uiso 1 1 d G . . . .
H00B H 0.4493 0.2395 0.3055 0.121 Uiso 1 1 d G . . . .
F7 F 0.4324(2) 0.19241(19) 0.6352(3) 0.1163(11) Uani 1 1 d . . . . .
N6 N 0.2952(2) 0.20145(16) 0.3636(3) 0.0637(12) Uani 1 1 d . . . . .
H6 H 0.3344 0.2115 0.3608 0.076 Uiso 1 1 calc R . . . .
N1 N 0.4207(3) 0.31889(15) 0.0723(3) 0.0668(13) Uani 1 1 d . . . . .
H1 H 0.4396 0.3053 0.1134 0.080 Uiso 1 1 calc R . . . .
N5 N 0.2922(2) 0.19774(17) 0.2294(3) 0.0671(13) Uani 1 1 d . . . . .
H5 H 0.3336 0.2058 0.2407 0.081 Uiso 1 1 calc R . . . .
N2 N 0.4894(3) 0.36473(15) 0.1296(3) 0.0666(12) Uani 1 1 d . . . . .
H2 H 0.5004 0.3463 0.1645 0.080 Uiso 1 1 calc R . . . .
N3 N 0.5023(3) 0.15906(18) 0.0440(4) 0.0774(16) Uani 1 1 d . . . . .
H3 H 0.5081 0.1729 0.0880 0.093 Uiso 1 1 calc R . . . .
C4 C 0.3111(3) 0.20700(19) 0.0939(3) 0.0614(14) Uani 1 1 d . . . . .
C1 C 0.4057(3) 0.2341(2) 0.0031(3) 0.0606(14) Uani 1 1 d . . . . .
F8 F 0.3644(3) 0.1880(2) 0.7149(3) 0.1281(14) Uani 1 1 d . . . . .
C2 C 0.4004(3) 0.1945(2) 0.0165(3) 0.0642(15) Uani 1 1 d . . . . .
C3 C 0.3535(3) 0.18099(19) 0.0621(4) 0.0632(14) Uani 1 1 d . . . . .
C6 C 0.3622(3) 0.25948(18) 0.0335(3) 0.0609(13) Uani 1 1 d . . . . .
F11 F 0.0935(3) 0.1756(3) 0.4970(4) 0.194(4) Uani 1 1 d . . . . .
F10 F 0.1304(3) 0.1733(3) 0.6194(5) 0.174(4) Uani 1 1 d . . . . .
C5 C 0.3153(3) 0.24663(17) 0.0789(3) 0.0567(13) Uani 1 1 d . . . . .
C26 C 0.2787(3) 0.1985(2) 0.4399(3) 0.0658(16) Uani 1 1 d . . . . .
N4 N 0.5931(3) 0.12782(18) 0.1054(4) 0.0873(18) Uani 1 1 d . . . . .
H4 H 0.5844 0.1407 0.1472 0.105 Uiso 1 1 calc R . . . .
C25 C 0.2584(3) 0.19072(18) 0.2912(3) 0.0583(13) Uani 1 1 d . . . . .
F12 F 0.1090(3) 0.2242(2) 0.5715(6) 0.158(3) Uani 1 1 d . . . . .
C27 C 0.3310(3) 0.2018(2) 0.5035(3) 0.0737(18) Uani 1 1 d . . . . .
H27 H 0.3752 0.2052 0.4933 0.088 Uiso 1 1 calc R . . . .
C12 C 0.2694(3) 0.2744(2) 0.1128(4) 0.0742(18) Uani 1 1 d . . . . .
H12A H 0.2303 0.2601 0.1250 0.089 Uiso 1 1 calc R . . . .
H12B H 0.2533 0.2935 0.0709 0.089 Uiso 1 1 calc R . . . .
C14 C 0.4582(3) 0.2488(2) -0.0434(4) 0.0721(17) Uani 1 1 d . . . . .
H14A H 0.4982 0.2325 -0.0320 0.087 Uiso 1 1 calc R . . . .
H14B H 0.4710 0.2750 -0.0254 0.087 Uiso 1 1 calc R . . . .
C30 C 0.2032(3) 0.1943(2) 0.5346(4) 0.0705(17) Uani 1 1 d . . . . .
C28 C 0.3183(3) 0.2001(2) 0.5819(4) 0.079(2) Uani 1 1 d . . . . .
C31 C 0.2139(3) 0.1960(2) 0.4566(4) 0.0673(15) Uani 1 1 d . . . . .
H31 H 0.1774 0.1956 0.4142 0.081 Uiso 1 1 calc R . . . .
C9 C 0.2639(3) 0.1927(2) 0.1459(4) 0.0715(16) Uani 1 1 d . . . . .
H9A H 0.2215 0.2070 0.1341 0.086 Uiso 1 1 calc R . . . .
H9B H 0.2545 0.1654 0.1348 0.086 Uiso 1 1 calc R . . . .
C16 C 0.4425(3) 0.35478(19) 0.0652(4) 0.0668(14) Uani 1 1 d . . . . .
F9 F 0.3851(4) 0.2410(3) 0.6706(5) 0.209(5) Uani 1 1 d . . . . .
C17 C 0.5224(4) 0.39915(19) 0.1485(5) 0.0773(19) Uani 1 1 d . . . . .
C7 C 0.3681(3) 0.3011(2) 0.0167(4) 0.0715(16) Uani 1 1 d . . . . .
H7A H 0.3773 0.3045 -0.0386 0.086 Uiso 1 1 calc R . . . .
H7B H 0.3253 0.3138 0.0207 0.086 Uiso 1 1 calc R . . . .
C32 C 0.1345(3) 0.1907(3) 0.5507(5) 0.082(2) Uani 1 1 d . . . . .
C13 C 0.3006(3) 0.2957(2) 0.1881(4) 0.0736(17) Uani 1 1 d . . . . .
H13A H 0.3353 0.3129 0.1751 0.110 Uiso 1 1 calc GR . . . .
H13B H 0.3202 0.2772 0.2286 0.110 Uiso 1 1 calc GR . . . .
H13C H 0.2664 0.3105 0.2091 0.110 Uiso 1 1 calc GR . . . .
C15 C 0.4335(4) 0.2491(3) -0.1340(4) 0.086(2) Uani 1 1 d . . . . .
H15A H 0.4684 0.2592 -0.1620 0.129 Uiso 1 1 calc GR . . . .
H15B H 0.3939 0.2653 -0.1455 0.129 Uiso 1 1 calc GR . . . .
H15C H 0.4224 0.2230 -0.1523 0.129 Uiso 1 1 calc GR . . . .
C8 C 0.4452(3) 0.1670(2) -0.0169(4) 0.0741(17) Uani 1 1 d . . . . .
H8A H 0.4210 0.1430 -0.0328 0.089 Uiso 1 1 calc R . . . .
H8B H 0.4602 0.1781 -0.0650 0.089 Uiso 1 1 calc R . . . .
C34 C 0.5470(3) 0.1312(2) 0.0358(5) 0.0795(19) Uani 1 1 d . . . . .
C10 C 0.3487(4) 0.1381(2) 0.0760(5) 0.0799(19) Uani 1 1 d . . . . .
H10A H 0.3366 0.1336 0.1298 0.096 Uiso 1 1 calc R . . . .
H10B H 0.3927 0.1262 0.0749 0.096 Uiso 1 1 calc R . . . .
C29 C 0.2546(4) 0.1959(2) 0.5983(4) 0.083(2) Uani 1 1 d . . . . .
H29 H 0.2463 0.1942 0.6519 0.100 Uiso 1 1 calc R . . . .
F17 F 0.7727(5) 0.0974(3) -0.0574(8) 0.188(4) Uani 1 1 d . . . . .
C11 C 0.2970(4) 0.1189(2) 0.0127(5) 0.085(2) Uani 1 1 d . . . . .
H11A H 0.3062 0.1254 -0.0409 0.128 Uiso 1 1 calc GR . . . .
H11B H 0.2525 0.1280 0.0187 0.128 Uiso 1 1 calc GR . . . .
H11C H 0.2993 0.0912 0.0199 0.128 Uiso 1 1 calc GR . . . .
C33 C 0.3748(4) 0.2043(3) 0.6495(5) 0.099(3) Uani 1 1 d . . . . .
C35 C 0.6517(4) 0.1063(2) 0.1163(6) 0.092(2) Uani 1 1 d . . . . .
F13 F 0.7493(7) 0.0164(3) 0.2905(7) 0.219(5) Uani 1 1 d . . . . .
C22 C 0.5816(4) 0.3964(3) 0.2040(5) 0.093(2) Uani 1 1 d . . . . .
H22 H 0.5981 0.3724 0.2243 0.112 Uiso 1 1 calc R . . . .
F5 F 0.6762(5) 0.4005(4) 0.3423(7) 0.214(5) Uani 1 1 d . . . . .
C18 C 0.4984(7) 0.4343(2) 0.1212(6) 0.112(3) Uani 1 1 d . . . . .
H18 H 0.4582 0.4361 0.0844 0.135 Uiso 1 1 calc R . . . .
C36 C 0.6900(4) 0.1019(3) 0.0536(7) 0.110(3) Uani 1 1 d . . . . .
H36 H 0.6754 0.1124 0.0020 0.132 Uiso 1 1 calc R . . . .
C39 C 0.7321(6) 0.0703(3) 0.2049(8) 0.131(5) Uani 1 1 d . . . . .
C24 C 0.4990(15) 0.5063(4) 0.1186(7) 0.199(12) Uani 1 1 d . . . . .
C21 C 0.6156(6) 0.4308(4) 0.2281(7) 0.128(4) Uani 1 1 d . . . . .
C37 C 0.7504(5) 0.0816(3) 0.0699(10) 0.127(4) Uani 1 1 d . . . . .
C42 C 0.7862(7) 0.0758(5) -0.0008(14) 0.164(7) Uani 1 1 d . . . . .
F16 F 0.7865(8) 0.0407(3) -0.0234(10) 0.291(9) Uani 1 1 d . . . . .
F14 F 0.7303(10) 0.0683(5) 0.3407(6) 0.429(16) Uani 1 1 d . . . . .
C40 C 0.6732(5) 0.0917(3) 0.1915(7) 0.108(3) Uani 1 1 d . . . . .
H40 H 0.6484 0.0960 0.2338 0.130 Uiso 1 1 calc R . . . .
C19 C 0.5334(10) 0.4671(3) 0.1478(8) 0.148(6) Uani 1 1 d . . . . .
F15 F 0.8243(6) 0.0541(4) 0.2978(8) 0.262(6) Uani 1 1 d . . . . .
C38 C 0.7701(6) 0.0663(3) 0.1440(10) 0.135(5) Uani 1 1 d . . . . .
H38 H 0.8108 0.0527 0.1542 0.162 Uiso 1 1 calc R . . . .
F2 F 0.5444(8) 0.5277(3) 0.1014(10) 0.319(10) Uani 1 1 d . . . . .
F3 F 0.4529(6) 0.5039(2) 0.0540(12) 0.251(7) Uani 1 1 d . . . . .
F18 F 0.8533(4) 0.0799(5) 0.0275(9) 0.273(7) Uani 1 1 d . . . . .
F6 F 0.6950(8) 0.4570(3) 0.3262(8) 0.310(8) Uani 1 1 d . . . . .
C20 C 0.5900(11) 0.4658(4) 0.1966(10) 0.177(9) Uani 1 1 d . . . . .
H20 H 0.6140 0.4887 0.2108 0.213 Uiso 1 1 calc R . . . .
F1 F 0.4642(14) 0.5185(3) 0.1676(9) 0.47(2) Uani 1 1 d . . . . .
C48 C 0.4925(8) 0.3324(4) -0.2069(10) 0.084(4) Uani 0.5 1 d . . . A -1
H48A H 0.4473 0.3226 -0.2229 0.127 Uiso 0.5 1 calc GR . . A -1
H48B H 0.5011 0.3358 -0.1486 0.127 Uiso 0.5 1 calc GR . . A -1
H48C H 0.5246 0.3142 -0.2229 0.127 Uiso 0.5 1 calc GR . . A -1
C47 C 0.5232(7) 0.3716(5) -0.3143(10) 0.080(4) Uani 0.5 1 d . . . A -1
H47A H 0.5009 0.3842 -0.3606 0.096 Uiso 0.5 1 calc R . . A -1
H47B H 0.5631 0.3580 -0.3168 0.096 Uiso 0.5 1 calc R . . A -1
C49 C 0.4396(6) 0.3932(4) -0.2428(10) 0.071(3) Uani 0.5 1 d . . . A -1
H49A H 0.4014 0.3789 -0.2704 0.107 Uiso 0.5 1 calc GR . . A -1
H49B H 0.4408 0.4186 -0.2670 0.107 Uiso 0.5 1 calc GR . . A -1
H49C H 0.4355 0.3959 -0.1860 0.107 Uiso 0.5 1 calc GR . . A -1
C23 C 0.6815(10) 0.4242(7) 0.2893(11) 0.203(11) Uani 1 1 d . . . . .
F4 F 0.7277(6) 0.4150(7) 0.2560(8) 0.372(13) Uani 1 1 d . . . . .
C41 C 0.7531(8) 0.0530(5) 0.2884(10) 0.200(10) Uani 1 1 d . . . . .
C50 C 0.5549(6) 0.3917(4) -0.1750(9) 0.074(3) Uani 0.5 1 d . . . A -1
H50A H 0.5428 0.3842 -0.1234 0.111 Uiso 0.5 1 calc GR . . A -1
H50B H 0.5543 0.4196 -0.1793 0.111 Uiso 0.5 1 calc GR . . A -1
H50C H 0.5996 0.3823 -0.1789 0.111 Uiso 0.5 1 calc GR . . A -1
N8 N 0.5000 0.3730(3) -0.2500 0.095(3) Uani 1 2 d S T P . .


_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
S2 C25 1.631(5) . ?
S3 C16 1.640(7) . ?
S1 C34 1.611(8) . ?
O006 H00A 0.8696 . ?
O006 H00B 0.8702 . ?
F7 C33 1.302(9) . ?
N6 H6 0.8800 . ?
N6 C26 1.386(7) . ?
N6 C25 1.383(7) . ?
N1 H1 0.8800 . ?
N1 C16 1.345(8) . ?
N1 C7 1.452(8) . ?
N5 H5 0.8800 . ?
N5 C25 1.361(7) . ?
N5 C9 1.450(8) . ?
N2 H2 0.8800 . ?
N2 C16 1.377(8) . ?
N2 C17 1.393(8) . ?
N3 H3 0.8800 . ?
N3 C8 1.456(8) . ?
N3 C34 1.358(8) . ?
C4 C3 1.419(9) . ?
C4 C5 1.416(9) . ?
C4 C9 1.485(8) . ?
C1 C2 1.411(9) . ?
C1 C6 1.407(8) . ?
C1 C14 1.514(8) . ?
F8 C33 1.292(9) . ?
C2 C3 1.399(8) . ?
C2 C8 1.499(8) . ?
C3 C10 1.527(9) . ?
C6 C5 1.390(8) . ?
C6 C7 1.492(9) . ?
F11 C32 1.252(10) . ?
F10 C32 1.325(10) . ?
C5 C12 1.522(8) . ?
C26 C27 1.397(8) . ?
C26 C31 1.395(7) . ?
N4 H4 0.8800 . ?
N4 C34 1.390(10) . ?
N4 C35 1.401(9) . ?
F12 C32 1.353(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.390(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.526(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.536(9) . ?
C30 C31 1.371(8) . ?
C30 C32 1.473(7) . ?
C30 C29 1.381(10) . ?
C28 C29 1.375(9) . ?
C28 C33 1.498(10) . ?
C31 H31 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
F9 C33 1.341(12) . ?
C17 C22 1.410(13) . ?
C17 C18 1.378(11) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.534(10) . ?
C29 H29 0.9500 . ?
F17 C42 1.22(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C35 C36 1.420(14) . ?
C35 C40 1.376(13) . ?
F13 C41 1.29(2) . ?
C22 H22 0.9500 . ?
C22 C21 1.416(12) . ?
F5 C23 1.24(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(15) . ?
C36 H36 0.9500 . ?
C36 C37 1.411(12) . ?
C39 C40 1.404(12) . ?
C39 C38 1.387(19) . ?
C39 C41 1.53(2) . ?
C24 C19 1.58(2) . ?
C24 F2 1.26(3) . ?
C24 F3 1.33(2) . ?
C24 F1 1.25(2) . ?
C21 C20 1.41(2) . ?
C21 C23 1.58(3) . ?
C37 C42 1.51(2) . ?
C37 C38 1.364(19) . ?
C42 F16 1.289(19) . ?
C42 F18 1.384(18) . ?
F14 C41 1.190(17) . ?
C40 H40 0.9500 . ?
C19 C20 1.31(2) . ?
F15 C41 1.44(2) . ?
C38 H38 0.9500 . ?
F6 C23 1.32(2) . ?
C20 H20 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 N8 1.615(15) . ?
C47 H47A 0.9500 . ?
C47 H47B 0.9500 . ?
C47 N8 1.251(15) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 N8 1.442(12) . ?
C23 F4 1.21(2) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 N8 1.688(13) . ?

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
H00A O006 H00B 109.5 . . ?
C26 N6 H6 115.6 . . ?
C25 N6 H6 115.6 . . ?
C25 N6 C26 128.7(5) . . ?
C16 N1 H1 117.8 . . ?
C16 N1 C7 124.5(5) . . ?
C7 N1 H1 117.8 . . ?
C25 N5 H5 118.2 . . ?
C25 N5 C9 123.6(5) . . ?
C9 N5 H5 118.2 . . ?
C16 N2 H2 114.7 . . ?
C16 N2 C17 130.7(6) . . ?
C17 N2 H2 114.7 . . ?
C8 N3 H3 118.7 . . ?
C34 N3 H3 118.7 . . ?
C34 N3 C8 122.7(6) . . ?
C3 C4 C9 119.8(6) . . ?
C5 C4 C3 120.2(5) . . ?
C5 C4 C9 119.9(6) . . ?
C2 C1 C14 119.7(6) . . ?
C6 C1 C2 119.5(5) . . ?
C6 C1 C14 120.8(6) . . ?
C1 C2 C8 120.3(6) . . ?
C3 C2 C1 119.8(6) . . ?
C3 C2 C8 119.8(7) . . ?
C4 C3 C10 121.1(6) . . ?
C2 C3 C4 120.0(6) . . ?
C2 C3 C10 119.0(6) . . ?
C1 C6 C7 118.2(6) . . ?
C5 C6 C1 121.6(6) . . ?
C5 C6 C7 120.2(6) . . ?
C4 C5 C12 120.1(6) . . ?
C6 C5 C4 118.9(5) . . ?
C6 C5 C12 121.1(6) . . ?
N6 C26 C27 116.3(5) . . ?
N6 C26 C31 124.6(5) . . ?
C31 C26 C27 118.8(5) . . ?
C34 N4 H4 116.3 . . ?
C34 N4 C35 127.4(7) . . ?
C35 N4 H4 116.3 . . ?
N6 C25 S2 128.1(4) . . ?
N5 C25 S2 120.8(4) . . ?
N5 C25 N6 111.2(5) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.8(6) . . ?
C28 C27 H27 120.1 . . ?
C5 C12 H12A 108.5 . . ?
C5 C12 H12B 108.5 . . ?
C5 C12 C13 115.2(5) . . ?
H12A C12 H12B 107.5 . . ?
C13 C12 H12A 108.5 . . ?
C13 C12 H12B 108.5 . . ?
C1 C14 H14A 109.3 . . ?
C1 C14 H14B 109.3 . . ?
C1 C14 C15 111.8(5) . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C31 C30 C32 118.7(6) . . ?
C31 C30 C29 122.2(5) . . ?
C29 C30 C32 119.2(6) . . ?
C27 C28 C33 119.1(6) . . ?
C29 C28 C27 121.2(6) . . ?
C29 C28 C33 119.6(6) . . ?
C26 C31 H31 120.1 . . ?
C30 C31 C26 119.7(6) . . ?
C30 C31 H31 120.1 . . ?
N5 C9 C4 109.8(5) . . ?
N5 C9 H9A 109.7 . . ?
N5 C9 H9B 109.7 . . ?
C4 C9 H9A 109.7 . . ?
C4 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
N1 C16 S3 122.2(5) . . ?
N1 C16 N2 111.4(6) . . ?
N2 C16 S3 126.4(5) . . ?
N2 C17 C22 115.2(7) . . ?
C18 C17 N2 124.3(9) . . ?
C18 C17 C22 120.3(8) . . ?
N1 C7 C6 111.7(5) . . ?
N1 C7 H7A 109.3 . . ?
N1 C7 H7B 109.3 . . ?
C6 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
F11 C32 F10 108.4(8) . . ?
F11 C32 F12 108.4(8) . . ?
F11 C32 C30 116.6(7) . . ?
F10 C32 F12 95.3(7) . . ?
F10 C32 C30 113.1(7) . . ?
F12 C32 C30 112.9(7) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C8 C2 108.8(5) . . ?
N3 C8 H8A 109.9 . . ?
N3 C8 H8B 109.9 . . ?
C2 C8 H8A 109.9 . . ?
C2 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
N3 C34 S1 123.4(6) . . ?
N3 C34 N4 110.4(6) . . ?
N4 C34 S1 126.2(5) . . ?
C3 C10 H10A 109.2 . . ?
C3 C10 H10B 109.2 . . ?
C3 C10 C11 112.1(6) . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C30 C29 H29 120.9 . . ?
C28 C29 C30 118.2(6) . . ?
C28 C29 H29 120.9 . . ?
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 . . ?
F7 C33 C28 115.9(7) . . ?
F7 C33 F9 104.3(8) . . ?
F8 C33 F7 106.8(8) . . ?
F8 C33 C28 113.6(7) . . ?
F8 C33 F9 103.7(8) . . ?
F9 C33 C28 111.5(8) . . ?
N4 C35 C36 121.1(8) . . ?
C40 C35 N4 117.7(9) . . ?
C40 C35 C36 121.1(8) . . ?
C17 C22 H22 121.2 . . ?
C17 C22 C21 117.6(10) . . ?
C21 C22 H22 121.2 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.6(13) . . ?
C19 C18 H18 120.2 . . ?
C35 C36 H36 120.9 . . ?
C37 C36 C35 118.1(12) . . ?
C37 C36 H36 120.9 . . ?
C40 C39 C41 117.9(13) . . ?
C38 C39 C40 119.7(12) . . ?
C38 C39 C41 122.4(11) . . ?
F2 C24 C19 106(2) . . ?
F2 C24 F3 107.4(13) . . ?
F3 C24 C19 115.1(12) . . ?
F1 C24 C19 111.1(11) . . ?
F1 C24 F2 117.4(17) . . ?
F1 C24 F3 100(3) . . ?
C22 C21 C23 113.2(14) . . ?
C20 C21 C22 119.8(13) . . ?
C20 C21 C23 127.0(13) . . ?
C36 C37 C42 115.3(14) . . ?
C38 C37 C36 120.0(13) . . ?
C38 C37 C42 124.5(12) . . ?
F17 C42 C37 117.4(12) . . ?
F17 C42 F16 112(2) . . ?
F17 C42 F18 107.3(17) . . ?
F16 C42 C37 112.9(16) . . ?
F16 C42 F18 98.7(12) . . ?
F18 C42 C37 106.6(17) . . ?
C35 C40 C39 119.2(11) . . ?
C35 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
C18 C19 C24 115.8(17) . . ?
C20 C19 C18 122.1(14) . . ?
C20 C19 C24 122.0(14) . . ?
C39 C38 H38 119.2 . . ?
C37 C38 C39 121.6(10) . . ?
C37 C38 H38 119.2 . . ?
C21 C20 H20 119.8 . . ?
C19 C20 C21 120.4(11) . . ?
C19 C20 H20 119.8 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N8 C48 H48A 109.5 . . ?
N8 C48 H48B 109.5 . . ?
N8 C48 H48C 109.5 . . ?
H47A C47 H47B 120.0 . . ?
N8 C47 H47A 120.0 . . ?
N8 C47 H47B 120.0 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N8 C49 H49A 109.5 . . ?
N8 C49 H49B 109.5 . . ?
N8 C49 H49C 109.5 . . ?
F5 C23 C21 114.1(11) . . ?
F5 C23 F6 106.2(15) . . ?
F6 C23 C21 106(2) . . ?
F4 C23 F5 109(3) . . ?
F4 C23 C21 112.2(14) . . ?
F4 C23 F6 109.5(15) . . ?
F13 C41 C39 114.2(12) . . ?
F13 C41 F15 95.1(10) . . ?
F14 C41 F13 113(2) . . ?
F14 C41 C39 114.9(10) . . ?
F14 C41 F15 114.2(16) . . ?
F15 C41 C39 102.9(17) . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N8 C50 H50A 109.5 . . ?
N8 C50 H50B 109.5 . . ?
N8 C50 H50C 109.5 . . ?
C48 N8 C50 95.8(9) . . ?
C47 N8 C48 115.7(11) . . ?
C47 N8 C49 122.4(10) . . ?
C47 N8 C50 111.8(9) . . ?
C49 N8 C48 104.6(8) . . ?
C49 N8 C50 102.7(8) . . ?

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
N6 C26 C27 C28 178.3(7) . . . . ?
N6 C26 C31 C30 -178.1(7) . . . . ?
N2 C17 C22 C21 -177.2(7) . . . . ?
N2 C17 C18 C19 176.0(8) . . . . ?
C4 C3 C10 C11 87.0(8) . . . . ?
C4 C5 C12 C13 100.5(7) . . . . ?
C1 C2 C3 C4 0.7(8) . . . . ?
C1 C2 C3 C10 -179.9(5) . . . . ?
C1 C2 C8 N3 94.6(7) . . . . ?
C1 C6 C5 C4 -0.6(8) . . . . ?
C1 C6 C5 C12 178.8(5) . . . . ?
C1 C6 C7 N1 -82.2(7) . . . . ?
C2 C1 C6 C5 2.1(8) . . . . ?
C2 C1 C6 C7 -178.6(5) . . . . ?
C2 C1 C14 C15 87.3(8) . . . . ?
C2 C3 C10 C11 -92.5(7) . . . . ?
C3 C4 C5 C6 -0.9(8) . . . . ?
C3 C4 C5 C12 179.7(5) . . . . ?
C3 C4 C9 N5 97.4(7) . . . . ?
C3 C2 C8 N3 -84.7(7) . . . . ?
C6 C1 C2 C3 -2.1(8) . . . . ?
C6 C1 C2 C8 178.6(5) . . . . ?
C6 C1 C14 C15 -93.1(8) . . . . ?
C6 C5 C12 C13 -78.9(8) . . . . ?
C5 C4 C3 C2 0.8(8) . . . . ?
C5 C4 C3 C10 -178.6(5) . . . . ?
C5 C4 C9 N5 -80.3(7) . . . . ?
C5 C6 C7 N1 97.0(7) . . . . ?
C26 N6 C25 S2 0.9(11) . . . . ?
C26 N6 C25 N5 -179.0(7) . . . . ?
C26 C27 C28 C29 -1.1(14) . . . . ?
C26 C27 C28 C33 -179.2(8) . . . . ?
N4 C35 C36 C37 176.7(9) . . . . ?
N4 C35 C40 C39 -179.4(9) . . . . ?
C25 N6 C26 C27 163.3(7) . . . . ?
C25 N6 C26 C31 -22.9(12) . . . . ?
C25 N5 C9 C4 173.6(6) . . . . ?
C27 C26 C31 C30 -4.5(11) . . . . ?
C27 C28 C29 C30 -1.6(14) . . . . ?
C27 C28 C33 F7 -29.8(14) . . . . ?
C27 C28 C33 F8 -154.0(9) . . . . ?
C27 C28 C33 F9 89.4(11) . . . . ?
C14 C1 C2 C3 177.5(5) . . . . ?
C14 C1 C2 C8 -1.7(8) . . . . ?
C14 C1 C6 C5 -177.6(5) . . . . ?
C14 C1 C6 C7 1.7(8) . . . . ?
C31 C26 C27 C28 4.1(12) . . . . ?
C31 C30 C32 F11 25.9(13) . . . . ?
C31 C30 C32 F10 152.5(8) . . . . ?
C31 C30 C32 F12 -100.7(9) . . . . ?
C31 C30 C29 C28 1.2(13) . . . . ?
C9 N5 C25 S2 6.0(10) . . . . ?
C9 N5 C25 N6 -174.1(6) . . . . ?
C9 C4 C3 C2 -176.8(5) . . . . ?
C9 C4 C3 C10 3.8(8) . . . . ?
C9 C4 C5 C6 176.7(5) . . . . ?
C9 C4 C5 C12 -2.7(8) . . . . ?
C16 N1 C7 C6 171.3(6) . . . . ?
C16 N2 C17 C22 -160.5(7) . . . . ?
C16 N2 C17 C18 24.1(11) . . . . ?
C17 N2 C16 S3 5.2(11) . . . . ?
C17 N2 C16 N1 -176.6(6) . . . . ?
C17 C22 C21 C20 -0.3(14) . . . . ?
C17 C22 C21 C23 -179.2(9) . . . . ?
C17 C18 C19 C24 -175.2(10) . . . . ?
C17 C18 C19 C20 2.1(18) . . . . ?
C7 N1 C16 S3 -6.0(9) . . . . ?
C7 N1 C16 N2 175.8(6) . . . . ?
C7 C6 C5 C4 -179.8(5) . . . . ?
C7 C6 C5 C12 -0.4(8) . . . . ?
C32 C30 C31 C26 -178.5(7) . . . . ?
C32 C30 C29 C28 -178.5(8) . . . . ?
C8 N3 C34 S1 3.8(12) . . . . ?
C8 N3 C34 N4 -175.1(7) . . . . ?
C8 C2 C3 C4 179.9(5) . . . . ?
C8 C2 C3 C10 -0.6(8) . . . . ?
C34 N3 C8 C2 170.5(7) . . . . ?
C34 N4 C35 C36 34.8(14) . . . . ?
C34 N4 C35 C40 -149.4(9) . . . . ?
C29 C30 C31 C26 1.9(12) . . . . ?
C29 C30 C32 F11 -154.4(10) . . . . ?
C29 C30 C32 F10 -27.8(12) . . . . ?
C29 C30 C32 F12 79.0(10) . . . . ?
C29 C28 C33 F7 152.1(9) . . . . ?
C29 C28 C33 F8 28.0(14) . . . . ?
C29 C28 C33 F9 -88.7(11) . . . . ?
C33 C28 C29 C30 176.5(9) . . . . ?
C35 N4 C34 S1 10.9(14) . . . . ?
C35 N4 C34 N3 -170.3(8) . . . . ?
C35 C36 C37 C42 176.1(11) . . . . ?
C35 C36 C37 C38 0.8(16) . . . . ?
C22 C17 C18 C19 0.9(13) . . . . ?
C22 C21 C20 C19 3(2) . . . . ?
C22 C21 C23 F5 -43(2) . . . . ?
C22 C21 C23 F6 -159.2(12) . . . . ?
C22 C21 C23 F4 81(2) . . . . ?
C18 C17 C22 C21 -1.7(11) . . . . ?
C18 C19 C20 C21 -4(2) . . . . ?
C36 C35 C40 C39 -3.6(16) . . . . ?
C36 C37 C42 F17 21(2) . . . . ?
C36 C37 C42 F16 -111.3(17) . . . . ?
C36 C37 C42 F18 141.4(13) . . . . ?
C36 C37 C38 C39 0.0(18) . . . . ?
C24 C19 C20 C21 173.1(12) . . . . ?
C42 C37 C38 C39 -174.9(13) . . . . ?
C40 C35 C36 C37 1.0(15) . . . . ?
C40 C39 C38 C37 -2.5(19) . . . . ?
C40 C39 C41 F13 111.2(15) . . . . ?
C40 C39 C41 F14 -22(3) . . . . ?
C40 C39 C41 F15 -147.1(12) . . . . ?
C38 C39 C40 C35 4.3(17) . . . . ?
C38 C39 C41 F13 -71(2) . . . . ?
C38 C39 C41 F14 156(2) . . . . ?
C38 C39 C41 F15 31.0(19) . . . . ?
C38 C37 C42 F17 -163.9(16) . . . . ?
C38 C37 C42 F16 64(2) . . . . ?
C38 C37 C42 F18 -44(2) . . . . ?
F2 C24 C19 C18 -139.2(14) . . . . ?
F2 C24 C19 C20 43.5(18) . . . . ?
F3 C24 C19 C18 -20(2) . . . . ?
F3 C24 C19 C20 162.3(19) . . . . ?
C20 C21 C23 F5 138.4(18) . . . . ?
C20 C21 C23 F6 22(2) . . . . ?
C20 C21 C23 F4 -98(2) . . . . ?
F1 C24 C19 C18 92(2) . . . . ?
F1 C24 C19 C20 -85(3) . . . . ?
C23 C21 C20 C19 -178.1(14) . . . . ?
C41 C39 C40 C35 -177.5(12) . . . . ?
C41 C39 C38 C37 179.4(13) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 -0.919 1170.5 105.9 ?
2 0.500 0.000 -0.508 1170.5 105.9 ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 22 -2 0.0216 -0.0006 21.9993 -1.9999 0.2027 0.9541 0.1390
-1 -23 2 0.0246 -0.9993 -22.9993 1.9999 -0.2567 -0.9934 -0.0813
12 -2 -5 0.0876 12.0003 -1.9995 -5.0002 0.0247 0.1067 -0.9590
-13 -1 5 0.0783 -13.0002 -1.0004 5.0003 -0.1115 -0.2257 0.9988
-1 5 11 0.0426 -1.0001 4.9999 11.0000 0.9110 -0.2260 0.4239
-9 -1 -7 0.0603 -9.0002 -1.0003 -6.9997 -0.9065 0.2365 0.3913
9 -5 -8 0.0558 9.0003 -4.9996 -8.0002 -0.3736 0.1051 -0.8712
0 -18 6 0.0311 0.0006 -17.9994 5.9999 0.1780 -0.9495 0.0104
-4 20 -4 0.0327 -4.0007 19.9992 -3.9998 -0.1381 0.9542 0.3306

_olex2_submission_special_instructions 'No special instructions were received'
