# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# 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. 
# 
#######################################################################

data_fc73
_database_code_depnum_ccdc_archive 'CCDC 1456916'
_audit_update_record             
;
2016-03-01 deposited with the CCDC.
2016-05-05 downloaded from the CCDC.
;
_audit_creation_date             2015-11-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
2,3-bis(5-octylthiophen-2-yl)-5,8-di(thiophen-2-yl)quinoxaline
_chemical_formula_moiety         'C40 H46 N2 S4'
_chemical_formula_sum            'C40 H46 N2 S4'
_chemical_formula_weight         683.03
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x, -y+1/2, z'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x, y-1/2, -z'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x+1/2, y, -z+1/2'
'-y+1/4, x+1/4, -z+1/4'

_cell_length_a                   17.5664(3)
_cell_length_b                   17.5664(3)
_cell_length_c                   44.8654(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13844.4(5)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    2809
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.6660
_cell_measurement_theta_min      3.7340
_shelx_estimated_absorpt_T_max   0.874
_shelx_estimated_absorpt_T_min   0.776
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'translucent intense orange'
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5824
_exptl_crystal_size_max          0.869
_exptl_crystal_size_mid          0.614
_exptl_crystal_size_min          0.451
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0770
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            21885
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.506
_diffrn_reflns_theta_min         3.180
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9653
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   39.00   89.25   0.7500    2.0000
omega____ theta____ kappa____ phi______ frames
    -       25.7176  178.0000  -30.0000 67

#__ type_ start__ end____ width___ exp.time_
  2 omega  -35.00   45.25   0.7500    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.4364   19.0000  120.0000 107
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6769
_reflns_number_total             10530
_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       
;
Agilent Technologies, (2013), CrysAlisPro Software system, 
version 1.171. 36.28, Agilent Technologies UK Ltd, Oxford, UK
;
_computing_data_collection       
;
Agilent Technologies, (2013), CrysAlisPro Software system, 
version 1.171.37.31, Agilent Technologies UK Ltd, Oxford, UK
;
_computing_data_reduction        
;
Agilent Technologies, (2013), CrysAlisPro Software system, 
version 1.171. 36.28, Agilent Technologies UK Ltd, Oxford, UK
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  
;
OLEX2: a complete structure solution, refinement and analysis program 
(O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and 
H. Puschmann. J. Appl. Cryst. 2009, 42, 339-34).
;
_computing_structure_solution    
;
SUPERFLIP program (Palatinus, L. & Chapuis, G. J. Appl. Cryst., 2007,
 40, 786-790)
;
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     610
_refine_ls_number_reflns         10530
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0556
_refine_ls_restrained_S_all      1.037
_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)+(0.0533P)²+2.0702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1373
_refine_special_details          
;
 ? 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C3A-C1 = C3A-C4 = C3-C2 = C3-C4
 1.41 with sigma of 0.01
 S1-C1 = S1-C4 = S1A-C2 = S1A-C4
 1.7 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
S1 \\sim C3A \\sim C3 \\sim S1A: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(C3A)=Sof(H3A)=Sof(S1A)=1-FVAR(1)
 Sof(S1)=Sof(C3)=Sof(H3)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C10(H10), C3A(H3A)
;
_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
S1 S 0.20350(6) 0.41229(5) 0.18324(2) 0.0289(2) Uani 0.833(3) 1 d D U P A 1
S2 S 0.20062(4) 0.41462(4) 0.00667(2) 0.03706(16) Uani 1 1 d . . . . .
S3 S 0.30090(3) 0.58762(3) 0.02409(2) 0.02062(12) Uani 1 1 d . . . . .
S4 S 0.28682(3) 0.60038(3) 0.16460(2) 0.02154(12) Uani 1 1 d . . . . .
N1 N 0.24167(9) 0.46546(9) 0.12601(4) 0.0180(3) Uani 1 1 d . . . . .
N2 N 0.23237(9) 0.47093(9) 0.06423(4) 0.0188(3) Uani 1 1 d . . . . .
C1 C 0.18108(15) 0.36118(14) 0.21383(5) 0.0323(5) Uani 1 1 d D . . . .
C2 C 0.15499(14) 0.29131(14) 0.20812(5) 0.0346(6) Uani 1 1 d D . . . .
C3 C 0.1518(5) 0.2792(3) 0.17737(11) 0.0326(13) Uani 0.833(3) 1 d D U P A 1
H3 H 0.1355 0.2323 0.1690 0.039 Uiso 0.833(3) 1 calc R . P A 1
C4 C 0.17449(11) 0.34153(11) 0.15975(5) 0.0207(4) Uani 1 1 d D . . . .
C5 C 0.17425(11) 0.34637(11) 0.12708(5) 0.0197(4) Uani 1 1 d . . . . .
C6 C 0.14392(12) 0.28748(11) 0.11042(5) 0.0237(4) Uani 1 1 d . . . . .
C7 C 0.14313(12) 0.28822(12) 0.07934(5) 0.0237(4) Uani 1 1 d . . . . .
C8 C 0.17179(11) 0.34805(11) 0.06283(5) 0.0197(4) Uani 1 1 d . . . . .
C9 C 0.16497(11) 0.34617(11) 0.03018(5) 0.0220(4) Uani 1 1 d . . . . .
C10 C 0.12659(13) 0.28914(13) 0.01379(5) 0.0291(5) Uani 1 1 d . . . . .
H10 H 0.1021 0.2462 0.0224 0.035 Uiso 1 1 calc R . . . .
C11 C 0.12955(15) 0.30445(15) -0.01712(6) 0.0366(6) Uani 1 1 d . . . . .
C12 C 0.16704(17) 0.36856(15) -0.02398(6) 0.0386(6) Uani 1 1 d . . . . .
C13 C 0.20457(10) 0.40924(10) 0.07921(5) 0.0176(4) Uani 1 1 d . . . . .
C14 C 0.26283(11) 0.52784(10) 0.07917(4) 0.0171(4) Uani 1 1 d . . . . .
C15 C 0.27164(10) 0.52261(10) 0.11118(4) 0.0166(4) Uani 1 1 d . . . . .
C16 C 0.20623(10) 0.40847(10) 0.11091(5) 0.0176(4) Uani 1 1 d . . . . .
C17 C 0.28344(11) 0.59544(11) 0.06192(4) 0.0185(4) Uani 1 1 d . . . . .
C18 C 0.28438(12) 0.67045(12) 0.07034(5) 0.0235(4) Uani 1 1 d . . . . .
C19 C 0.30033(13) 0.72027(12) 0.04665(5) 0.0250(5) Uani 1 1 d . . . . .
C20 C 0.31205(11) 0.68454(11) 0.02024(5) 0.0205(4) Uani 1 1 d . . . . .
C21 C 0.33459(13) 0.72049(12) -0.00886(5) 0.0237(4) Uani 1 1 d . . . . .
C22 C 0.31041(13) 0.67924(12) -0.03709(5) 0.0240(4) Uani 1 1 d . . . . .
C23 C 0.33660(12) 0.72142(12) -0.06493(5) 0.0228(4) Uani 1 1 d . . . . .
C24 C 0.31847(13) 0.68054(12) -0.09395(5) 0.0235(4) Uani 1 1 d . . . . .
C25 C 0.34396(13) 0.72406(12) -0.12154(5) 0.0228(4) Uani 1 1 d . . . . .
C26 C 0.33238(13) 0.68089(12) -0.15050(5) 0.0249(5) Uani 1 1 d . . . . .
C27 C 0.35990(15) 0.72347(14) -0.17784(5) 0.0301(5) Uani 1 1 d . . . . .
C28 C 0.34844(18) 0.67951(17) -0.20660(6) 0.0399(6) Uani 1 1 d . . . . .
C29 C 0.31591(11) 0.57782(11) 0.12893(4) 0.0181(4) Uani 1 1 d . . . . .
C30 C 0.38364(12) 0.61285(12) 0.12257(5) 0.0215(4) Uani 1 1 d . . . . .
C31 C 0.41043(12) 0.65814(12) 0.14616(5) 0.0212(4) Uani 1 1 d . . . . .
C32 C 0.36389(11) 0.65939(11) 0.17024(4) 0.0199(4) Uani 1 1 d . . . . .
C33 C 0.37267(14) 0.70589(13) 0.19814(5) 0.0260(5) Uani 1 1 d . . . . .
C34 C 0.34161(12) 0.67016(12) 0.22648(5) 0.0221(4) Uani 1 1 d . . . . .
C35 C 0.35911(12) 0.71809(12) 0.25408(5) 0.0208(4) Uani 1 1 d . . . . .
C36 C 0.33300(12) 0.68122(12) 0.28294(5) 0.0225(4) Uani 1 1 d . . . . .
C37 C 0.35485(12) 0.72624(12) 0.31062(5) 0.0222(4) Uani 1 1 d . . . . .
C38 C 0.33244(13) 0.68693(12) 0.33951(5) 0.0227(4) Uani 1 1 d . . . . .
C39 C 0.35371(14) 0.73116(12) 0.36734(5) 0.0254(5) Uani 1 1 d . . . . .
C40 C 0.33631(15) 0.68949(14) 0.39620(5) 0.0292(5) Uani 1 1 d . . . . .
H19 H 0.3004(12) 0.7749(13) 0.0485(5) 0.030(6) Uiso 1 1 d . . . . .
H25A H 0.3988(12) 0.7395(11) -0.1201(4) 0.016(5) Uiso 1 1 d . . . . .
H25B H 0.3174(12) 0.7737(12) -0.1222(5) 0.020(6) Uiso 1 1 d . . . . .
H23A H 0.3125(12) 0.7740(13) -0.0644(5) 0.028(6) Uiso 1 1 d . . . . .
H38A H 0.3580(12) 0.6352(13) 0.3404(5) 0.023(6) Uiso 1 1 d . . . . .
H22A H 0.2536(12) 0.6728(12) -0.0369(5) 0.023(6) Uiso 1 1 d . . . . .
H24A H 0.2629(14) 0.6699(13) -0.0952(5) 0.034(7) Uiso 1 1 d . . . . .
H35A H 0.3353(12) 0.7669(12) 0.2517(5) 0.021(6) Uiso 1 1 d . . . . .
H26A H 0.2748(13) 0.6702(12) -0.1529(5) 0.024(6) Uiso 1 1 d . . . . .
H34A H 0.3627(12) 0.6210(12) 0.2294(5) 0.022(6) Uiso 1 1 d . . . . .
H6 H 0.1212(12) 0.2451(13) 0.1210(5) 0.030(6) Uiso 1 1 d . . . . .
H21A H 0.3914(12) 0.7257(12) -0.0087(5) 0.022(6) Uiso 1 1 d . . . . .
H35B H 0.4157(12) 0.7280(11) 0.2552(5) 0.019(5) Uiso 1 1 d . . . . .
H28A H 0.3728(15) 0.6300(16) -0.2071(6) 0.051(8) Uiso 1 1 d . . . . .
H37A H 0.3327(12) 0.7776(12) 0.3105(5) 0.023(6) Uiso 1 1 d . . . . .
H18 H 0.2733(13) 0.6851(13) 0.0895(5) 0.029(6) Uiso 1 1 d . . . . .
H27A H 0.4114(13) 0.7370(13) -0.1750(5) 0.031(6) Uiso 1 1 d . . . . .
H36A H 0.3568(13) 0.6304(14) 0.2847(5) 0.032(6) Uiso 1 1 d . . . . .
H30 H 0.4102(12) 0.6049(12) 0.1055(5) 0.023(6) Uiso 1 1 d . . . . .
H23B H 0.3941(13) 0.7323(12) -0.0631(5) 0.027(6) Uiso 1 1 d . . . . .
H21B H 0.3116(13) 0.7737(14) -0.0082(5) 0.037(7) Uiso 1 1 d . . . . .
H24B H 0.3438(12) 0.6301(13) -0.0937(5) 0.027(6) Uiso 1 1 d . . . . .
H7 H 0.1187(13) 0.2469(13) 0.0703(5) 0.030(6) Uiso 1 1 d . . . . .
H39A H 0.4070(13) 0.7432(12) 0.3665(5) 0.026(6) Uiso 1 1 d . . . . .
H33A H 0.4260(13) 0.7161(12) 0.2003(5) 0.031(6) Uiso 1 1 d . . . . .
H33B H 0.3483(13) 0.7544(14) 0.1953(5) 0.034(7) Uiso 1 1 d . . . . .
H34B H 0.2849(13) 0.6622(12) 0.2244(5) 0.026(6) Uiso 1 1 d . . . . .
H26B H 0.3597(14) 0.6307(14) -0.1494(5) 0.034(7) Uiso 1 1 d . . . . .
H38B H 0.2784(14) 0.6772(14) 0.3377(5) 0.039(7) Uiso 1 1 d . . . . .
H31 H 0.4557(13) 0.6870(12) 0.1453(5) 0.029(6) Uiso 1 1 d . . . . .
H27B H 0.3316(14) 0.7739(14) -0.1798(6) 0.040(7) Uiso 1 1 d . . . . .
H37B H 0.4094(13) 0.7324(12) 0.3112(5) 0.026(6) Uiso 1 1 d . . . . .
H39B H 0.3270(14) 0.7810(14) 0.3662(5) 0.037(7) Uiso 1 1 d . . . . .
H40A H 0.2822(15) 0.6800(14) 0.3979(6) 0.044(8) Uiso 1 1 d . . . . .
H22B H 0.3338(13) 0.6284(13) -0.0372(5) 0.033(7) Uiso 1 1 d . . . . .
H11 H 0.1073(14) 0.2736(14) -0.0313(5) 0.039(7) Uiso 1 1 d . . . . .
H36B H 0.2768(14) 0.6749(13) 0.2827(5) 0.039(7) Uiso 1 1 d . . . . .
H12 H 0.1761(17) 0.3885(16) -0.0434(7) 0.063(9) Uiso 1 1 d . . . . .
H40B H 0.3634(13) 0.6409(14) 0.3969(5) 0.032(7) Uiso 1 1 d . . . . .
H28B H 0.2948(16) 0.6723(15) -0.2097(6) 0.050(8) Uiso 1 1 d . . . . .
H40C H 0.3528(14) 0.7208(15) 0.4134(6) 0.044(7) Uiso 1 1 d . . . . .
H28C H 0.3675(16) 0.7077(16) -0.2229(6) 0.053(9) Uiso 1 1 d . . . . .
C3A C 0.1864(15) 0.3908(8) 0.18438(19) 0.047(5) Uani 0.167(3) 1 d D U P A 2
H3A H 0.1979 0.4431 0.1812 0.056 Uiso 0.167(3) 1 calc R . P A 2
S1A S 0.1450(7) 0.2595(4) 0.17493(15) 0.0301(15) Uani 0.167(3) 1 d D U P A 2
H1 H 0.1898(15) 0.3806(15) 0.2316(6) 0.044(8) Uiso 1 1 d . . . . .
H2 H 0.1402(15) 0.2538(15) 0.2220(6) 0.050(8) Uiso 1 1 d . . . . .


_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 1.687(2) . ?
S1 C4 1.707(2) . ?
S2 C9 1.718(2) . ?
S2 C12 1.701(2) . ?
S3 C17 1.730(2) . ?
S3 C20 1.722(2) . ?
S4 C29 1.726(2) . ?
S4 C32 1.724(2) . ?
N1 C15 1.314(2) . ?
N1 C16 1.360(2) . ?
N2 C13 1.366(2) . ?
N2 C14 1.317(2) . ?
C1 C2 1.335(3) . ?
C1 C3A 1.423(9) . ?
C1 H1 0.88(3) . ?
C2 C3 1.397(5) . ?
C2 S1A 1.600(7) . ?
C2 H2 0.94(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.408(5) . ?
C4 C5 1.468(3) . ?
C4 C3A 1.420(9) . ?
C4 S1A 1.676(6) . ?
C5 C6 1.383(3) . ?
C5 C16 1.425(3) . ?
C6 C7 1.395(3) . ?
C6 H6 0.97(2) . ?
C7 C8 1.381(3) . ?
C7 H7 0.94(2) . ?
C8 C9 1.470(3) . ?
C8 C13 1.424(3) . ?
C9 C10 1.414(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.413(3) . ?
C11 C12 1.340(4) . ?
C11 H11 0.92(2) . ?
C12 H12 0.95(3) . ?
C13 C16 1.422(3) . ?
C14 C15 1.448(3) . ?
C14 C17 1.463(3) . ?
C15 C29 1.476(3) . ?
C17 C18 1.371(3) . ?
C18 C19 1.405(3) . ?
C18 H18 0.92(2) . ?
C19 C20 1.356(3) . ?
C19 H19 0.96(2) . ?
C20 C21 1.503(3) . ?
C21 C22 1.520(3) . ?
C21 H21A 1.00(2) . ?
C21 H21B 1.02(2) . ?
C22 C23 1.524(3) . ?
C22 H22A 1.00(2) . ?
C22 H22B 0.98(2) . ?
C23 C24 1.520(3) . ?
C23 H23A 1.02(2) . ?
C23 H23B 1.03(2) . ?
C24 C25 1.522(3) . ?
C24 H24A 1.00(2) . ?
C24 H24B 0.99(2) . ?
C25 C26 1.518(3) . ?
C25 H25A 1.00(2) . ?
C25 H25B 0.99(2) . ?
C26 C27 1.516(3) . ?
C26 H26A 1.03(2) . ?
C26 H26B 1.00(2) . ?
C27 C28 1.517(3) . ?
C27 H27A 0.94(2) . ?
C27 H27B 1.02(2) . ?
C28 H28A 0.97(3) . ?
C28 H28B 0.96(3) . ?
C28 H28C 0.95(3) . ?
C29 C30 1.369(3) . ?
C30 C31 1.405(3) . ?
C30 H30 0.91(2) . ?
C31 C32 1.355(3) . ?
C31 H31 0.94(2) . ?
C32 C33 1.503(3) . ?
C33 C34 1.519(3) . ?
C33 H33A 0.96(2) . ?
C33 H33B 0.96(2) . ?
C34 C35 1.529(3) . ?
C34 H34A 0.95(2) . ?
C34 H34B 1.01(2) . ?
C35 C36 1.519(3) . ?
C35 H35A 0.96(2) . ?
C35 H35B 1.01(2) . ?
C36 C37 1.521(3) . ?
C36 H36A 0.99(2) . ?
C36 H36B 0.99(2) . ?
C37 C38 1.521(3) . ?
C37 H37A 0.98(2) . ?
C37 H37B 0.97(2) . ?
C38 C39 1.517(3) . ?
C38 H38A 1.01(2) . ?
C38 H38B 0.97(2) . ?
C39 C40 1.519(3) . ?
C39 H39A 0.96(2) . ?
C39 H39B 0.99(2) . ?
C40 H40A 0.97(3) . ?
C40 H40B 0.98(2) . ?
C40 H40C 0.99(3) . ?
C3A H3A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C4 92.59(12) . . ?
C12 S2 C9 92.11(12) . . ?
C20 S3 C17 92.30(10) . . ?
C32 S4 C29 92.39(9) . . ?
C15 N1 C16 119.57(17) . . ?
C14 N2 C13 119.82(17) . . ?
S1 C1 H1 119.4(17) . . ?
C2 C1 S1 114.4(2) . . ?
C2 C1 C3A 100.4(5) . . ?
C2 C1 H1 126.1(17) . . ?
C3A C1 H1 133.4(18) . . ?
C1 C2 C3 110.1(3) . . ?
C1 C2 S1A 122.5(3) . . ?
C1 C2 H2 127.6(16) . . ?
C3 C2 H2 122.4(16) . . ?
S1A C2 H2 109.9(16) . . ?
C2 C3 H3 122.4 . . ?
C2 C3 C4 115.2(3) . . ?
C4 C3 H3 122.4 . . ?
C3 C4 S1 107.7(2) . . ?
C3 C4 C5 127.2(3) . . ?
C5 C4 S1 125.09(15) . . ?
C5 C4 S1A 117.0(3) . . ?
C3A C4 C5 137.9(5) . . ?
C3A C4 S1A 104.7(5) . . ?
C6 C5 C4 119.83(18) . . ?
C6 C5 C16 116.69(19) . . ?
C16 C5 C4 123.46(18) . . ?
C5 C6 C7 122.5(2) . . ?
C5 C6 H6 118.0(14) . . ?
C7 C6 H6 119.4(14) . . ?
C6 C7 H7 115.6(14) . . ?
C8 C7 C6 122.7(2) . . ?
C8 C7 H7 121.6(14) . . ?
C7 C8 C9 119.18(18) . . ?
C7 C8 C13 116.44(19) . . ?
C13 C8 C9 124.36(19) . . ?
C8 C9 S2 124.50(15) . . ?
C10 C9 S2 110.50(16) . . ?
C10 C9 C8 124.97(19) . . ?
C9 C10 H10 124.5 . . ?
C11 C10 C9 111.0(2) . . ?
C11 C10 H10 124.5 . . ?
C10 C11 H11 123.3(15) . . ?
C12 C11 C10 113.8(2) . . ?
C12 C11 H11 122.9(15) . . ?
S2 C12 H12 120.4(18) . . ?
C11 C12 S2 112.6(2) . . ?
C11 C12 H12 127.0(18) . . ?
N2 C13 C8 119.32(18) . . ?
N2 C13 C16 119.49(17) . . ?
C16 C13 C8 121.15(18) . . ?
N2 C14 C15 120.00(17) . . ?
N2 C14 C17 116.59(17) . . ?
C15 C14 C17 123.36(17) . . ?
N1 C15 C14 120.52(17) . . ?
N1 C15 C29 116.09(17) . . ?
C14 C15 C29 123.35(17) . . ?
N1 C16 C5 119.36(18) . . ?
N1 C16 C13 120.03(17) . . ?
C13 C16 C5 120.53(18) . . ?
C14 C17 S3 119.89(14) . . ?
C18 C17 S3 110.16(15) . . ?
C18 C17 C14 129.59(18) . . ?
C17 C18 C19 113.10(19) . . ?
C17 C18 H18 121.7(14) . . ?
C19 C18 H18 125.2(14) . . ?
C18 C19 H19 123.7(14) . . ?
C20 C19 C18 113.76(19) . . ?
C20 C19 H19 122.4(14) . . ?
C19 C20 S3 110.64(16) . . ?
C19 C20 C21 127.17(18) . . ?
C21 C20 S3 122.15(15) . . ?
C20 C21 C22 116.74(17) . . ?
C20 C21 H21A 107.1(12) . . ?
C20 C21 H21B 104.7(14) . . ?
C22 C21 H21A 109.2(12) . . ?
C22 C21 H21B 110.6(14) . . ?
H21A C21 H21B 108.1(18) . . ?
C21 C22 C23 111.54(17) . . ?
C21 C22 H22A 109.0(12) . . ?
C21 C22 H22B 108.8(14) . . ?
C23 C22 H22A 111.2(12) . . ?
C23 C22 H22B 108.1(14) . . ?
H22A C22 H22B 108.2(18) . . ?
C22 C23 H23A 107.3(13) . . ?
C22 C23 H23B 108.8(12) . . ?
C24 C23 C22 114.15(17) . . ?
C24 C23 H23A 111.2(13) . . ?
C24 C23 H23B 111.1(12) . . ?
H23A C23 H23B 103.8(17) . . ?
C23 C24 C25 113.41(17) . . ?
C23 C24 H24A 109.9(14) . . ?
C23 C24 H24B 108.5(13) . . ?
C25 C24 H24A 109.8(14) . . ?
C25 C24 H24B 109.1(13) . . ?
H24A C24 H24B 105.9(19) . . ?
C24 C25 H25A 111.4(12) . . ?
C24 C25 H25B 109.1(12) . . ?
C26 C25 C24 113.94(18) . . ?
C26 C25 H25A 108.7(12) . . ?
C26 C25 H25B 110.6(12) . . ?
H25A C25 H25B 102.5(16) . . ?
C25 C26 H26A 108.0(12) . . ?
C25 C26 H26B 109.4(14) . . ?
C27 C26 C25 113.80(18) . . ?
C27 C26 H26A 108.6(12) . . ?
C27 C26 H26B 108.7(14) . . ?
H26A C26 H26B 108.2(18) . . ?
C26 C27 C28 113.2(2) . . ?
C26 C27 H27A 108.7(14) . . ?
C26 C27 H27B 110.0(14) . . ?
C28 C27 H27A 111.7(14) . . ?
C28 C27 H27B 107.8(14) . . ?
H27A C27 H27B 105.1(19) . . ?
C27 C28 H28A 114.6(17) . . ?
C27 C28 H28B 108.8(16) . . ?
C27 C28 H28C 110.2(17) . . ?
H28A C28 H28B 108(2) . . ?
H28A C28 H28C 107(2) . . ?
H28B C28 H28C 108(2) . . ?
C15 C29 S4 119.67(14) . . ?
C30 C29 S4 110.31(15) . . ?
C30 C29 C15 129.83(18) . . ?
C29 C30 C31 112.86(18) . . ?
C29 C30 H30 123.5(14) . . ?
C31 C30 H30 123.5(14) . . ?
C30 C31 H31 123.7(14) . . ?
C32 C31 C30 114.05(18) . . ?
C32 C31 H31 122.2(14) . . ?
C31 C32 S4 110.31(15) . . ?
C31 C32 C33 127.67(19) . . ?
C33 C32 S4 122.00(15) . . ?
C32 C33 C34 115.83(17) . . ?
C32 C33 H33A 106.7(14) . . ?
C32 C33 H33B 109.1(15) . . ?
C34 C33 H33A 110.1(14) . . ?
C34 C33 H33B 108.4(15) . . ?
H33A C33 H33B 106.4(19) . . ?
C33 C34 C35 112.22(17) . . ?
C33 C34 H34A 110.5(13) . . ?
C33 C34 H34B 109.6(13) . . ?
C35 C34 H34A 108.2(13) . . ?
C35 C34 H34B 110.4(13) . . ?
H34A C34 H34B 105.8(18) . . ?
C34 C35 H35A 108.2(13) . . ?
C34 C35 H35B 109.4(12) . . ?
C36 C35 C34 113.27(17) . . ?
C36 C35 H35A 110.2(13) . . ?
C36 C35 H35B 109.2(12) . . ?
H35A C35 H35B 106.3(17) . . ?
C35 C36 C37 113.45(17) . . ?
C35 C36 H36A 109.0(14) . . ?
C35 C36 H36B 109.8(14) . . ?
C37 C36 H36A 107.3(14) . . ?
C37 C36 H36B 108.5(14) . . ?
H36A C36 H36B 108.7(19) . . ?
C36 C37 H37A 111.9(13) . . ?
C36 C37 H37B 109.3(13) . . ?
C38 C37 C36 113.23(17) . . ?
C38 C37 H37A 108.6(13) . . ?
C38 C37 H37B 106.6(13) . . ?
H37A C37 H37B 106.9(18) . . ?
C37 C38 H38A 109.0(13) . . ?
C37 C38 H38B 105.1(15) . . ?
C39 C38 C37 113.89(18) . . ?
C39 C38 H38A 108.5(12) . . ?
C39 C38 H38B 113.8(15) . . ?
H38A C38 H38B 106.2(19) . . ?
C38 C39 C40 113.90(19) . . ?
C38 C39 H39A 108.7(13) . . ?
C38 C39 H39B 107.0(14) . . ?
C40 C39 H39A 109.6(14) . . ?
C40 C39 H39B 111.9(14) . . ?
H39A C39 H39B 105.3(19) . . ?
C39 C40 H40A 110.3(16) . . ?
C39 C40 H40B 110.6(14) . . ?
C39 C40 H40C 109.8(15) . . ?
H40A C40 H40B 109(2) . . ?
H40A C40 H40C 109(2) . . ?
H40B C40 H40C 108(2) . . ?
C1 C3A H3A 120.3 . . ?
C4 C3A C1 119.3(9) . . ?
C4 C3A H3A 120.3 . . ?
C2 S1A C4 92.5(3) . . ?

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 0 1 0.4211 -0.0009 -0.0014 1.0053 0.0062 0.0079 0.0124
-1 1 -5 0.3893 -0.9968 1.0039 -5.0302 -0.0199 0.0053 -0.0958
0 -1 -2 0.2869 0.0003 -0.9961 -2.0063 -0.0436 -0.0269 -0.0018
-1 1 -2 0.4033 -0.9996 0.9997 -2.0141 -0.0013 0.0288 -0.0587
1 0 -2 0.1988 1.0050 0.0049 -2.0117 0.0078 -0.0491 -0.0138
-1 0 1 0.1772 -1.0040 -0.0035 1.0063 -0.0140 0.0412 0.0014
1 0 1 0.3507 1.0022 0.0007 1.0044 0.0264 -0.0255 0.0233
0 -1 1 0.2238 -0.0025 -1.0003 1.0097 -0.0250 -0.0033 0.0353
0 1 1 0.2572 0.0006 0.9975 1.0010 0.0374 0.0190 -0.0106
0 0 -1 0.3431 0.0009 0.0014 -1.0053 -0.0062 -0.0079 -0.0124

_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_fc67_4
_database_code_depnum_ccdc_archive 'CCDC 1456917'
_audit_update_record             
;
2016-03-01 deposited with the CCDC.
2016-05-05 downloaded from the CCDC.
;
_audit_creation_date             2015-11-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
2,2'-(2,3-bis(5-octylthiophen-2-yl)quinoxaline-5,8-diyl)bis(5-bromothiazole)
_chemical_formula_moiety         'C38 H42 Br2 N4 S4'
_chemical_formula_sum            'C38 H42 Br2 N4 S4'
_chemical_formula_weight         842.81
_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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.0551(6)
_cell_length_b                   10.0299(7)
_cell_length_c                   22.0044(12)
_cell_angle_alpha                91.596(5)
_cell_angle_beta                 97.865(5)
_cell_angle_gamma                105.823(6)
_cell_volume                     1900.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1990
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.8350
_cell_measurement_theta_min      3.3980
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.276
_exptl_absorpt_coefficient_mu    2.386
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.544
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'translucent intense yellow'
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.727
_exptl_crystal_size_mid          0.628
_exptl_crystal_size_min          0.013
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_av_unetI/netI     0.1882
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            21348
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         3.230
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9653
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    1.00   87.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       25.5614 -131.0000  126.0000 86

#__ type_ start__ end____ width___ exp.time_
  2 omega  -88.00   -1.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.1239  131.0000 -162.0000 87

#__ type_ start__ end____ width___ exp.time_
  3 omega -103.00  -35.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.1239 -178.0000 -120.0000 68

#__ type_ start__ end____ width___ exp.time_
  4 omega  -52.00   45.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.1239   39.0000 -178.8752 97

#__ type_ start__ end____ width___ exp.time_
  5 omega -100.00   17.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.1239  -19.0000 -180.0000 117

#__ type_ start__ end____ width___ exp.time_
  6 omega  -97.00  -79.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.1239  -77.0000   90.0000 18
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4595
_reflns_number_total             11488
_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       
;
Agilent Technologies, (2013), CrysAlisPro Software system, 
version 1.171. 37.31, Agilent Technologies UK Ltd, Oxford, UK
;
_computing_data_collection       
;
Agilent Technologies, (2013), CrysAlisPro Software system, 
version 1.171.37.31, Agilent Technologies UK Ltd, Oxford, UK
;
_computing_data_reduction        
;
Agilent Technologies, (2013), CrysAlisPro Software system, 
version 1.171. 37.31, Agilent Technologies UK Ltd, Oxford, UK
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  
;
OLEX2: a complete structure solution, refinement and analysis program 
(O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and 
H. Puschmann. J. Appl. Cryst. 2009, 42, 339-34).
;
_computing_structure_solution    
;
SUPERFLIP program (Palatinus, L. & Chapuis, G. J. Appl. Cryst., 2007,
 40, 786-790)
;
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         11488
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.2292
_refine_ls_R_factor_gt           0.0870
_refine_ls_restrained_S_all      1.008
_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)+(0.0832P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1758
_refine_ls_wR_factor_ref         0.2507
_refine_special_details          
;
 ? 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C24-C25 = C24-C25B = C35-C36 = C36-C37 = C37-C38 = C35-C36B = C36B-C37B =
 C37B-C38B
 1.5 with sigma of 0.02
 C35-C37B = C36B-C38B
 2.5 with sigma of 0.02
 C9-Br2 = C9-Br2B
 1.85 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C35 \\sim C36B \\sim C36 \\sim C37 \\sim C37B \\sim C38B \\sim C38: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.02
C25 \\sim C25B: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
Br2 \\sim Br2B: within 1.7A with sigma of 0.005 and sigma for terminal atoms of
0.01
Uanis(C25B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(H24C)=Sof(H24D)=Sof(C25B)=Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(1)
 Sof(H24A)=Sof(H24B)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(1)
 Sof(H35C)=Sof(H35D)=Sof(C36B)=Sof(H36C)=Sof(H36D)=Sof(C37B)=Sof(H37C)=
 Sof(H37D)=Sof(C38B)=Sof(H38D)=Sof(H38E)=Sof(H38F)=1-FVAR(2)
 Sof(H35A)=Sof(H35B)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(C37)=Sof(H37A)=Sof(H37B)=
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=FVAR(2)
 Sof(Br2B)=1-FVAR(3)
 Sof(Br2)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,
 H22B), C23(H23A,H23B), C24(H24A,H24B), C24(H24C,H24D), C31(H31A,H31B),
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C35(H35C,H35D),
  C36(H36A,H36B), C36B(H36C,H36D), C37(H37A,H37B), C37B(H37C,H37D)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C8(H8), C11(H11), C15(H15), C16(H16), C28(H28), C29(H29)
5.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C25B(H25D,H25E,H25F), C38(H38A,H38B,H38C), C38B(H38D,
 H38E,H38F)
;
_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
Br1 Br 0.65317(9) 0.17039(8) 1.26337(3) 0.0552(3) Uani 1 1 d . . . . .
Br2 Br 0.66151(12) 0.1603(3) 0.62422(4) 0.0598(6) Uani 0.857(5) 1 d D U P A 1
S1 S 0.61807(17) 0.18875(16) 1.12090(7) 0.0346(4) Uani 1 1 d . . . . .
S2 S 0.62899(18) 0.1820(2) 0.76334(7) 0.0452(4) Uani 1 1 d . . . . .
S3 S 0.2947(2) 0.3054(2) 1.06465(8) 0.0497(5) Uani 1 1 d . . . . .
S4 S 0.37551(19) 0.3875(2) 0.78442(8) 0.0478(5) Uani 1 1 d . . . . .
N1 N 0.5143(5) 0.2246(4) 0.9975(2) 0.0252(10) Uani 1 1 d . . . . .
N2 N 0.5274(5) 0.2260(5) 0.8720(2) 0.0334(12) Uani 1 1 d . . . . .
N6 N 0.8152(6) 0.0324(6) 0.7924(3) 0.0484(14) Uani 1 1 d . . . . .
N11 N 0.8074(6) 0.0410(5) 1.1118(3) 0.0448(14) Uani 1 1 d . . . . .
C1 C 0.6251(6) 0.1706(6) 0.9094(3) 0.0283(12) Uani 1 1 d . . . . .
C2 C 0.7282(7) 0.1116(6) 0.8828(3) 0.0323(14) Uani 1 1 d . . . . .
C3 C 0.8246(7) 0.0557(6) 0.9224(3) 0.0425(16) Uani 1 1 d . . . . .
H3 H 0.8961 0.0160 0.9062 0.051 Uiso 1 1 calc R . . . .
C4 C 0.8191(7) 0.0563(6) 0.9845(3) 0.0413(16) Uani 1 1 d . . . . .
H4 H 0.8888 0.0177 1.0096 0.050 Uiso 1 1 calc R . . . .
C5 C 0.7178(7) 0.1101(6) 1.0125(3) 0.0352(14) Uani 1 1 d . . . . .
C6 C 0.6168(6) 0.1680(5) 0.9735(2) 0.0244(12) Uani 1 1 d . . . . .
C7 C 0.7310(7) 0.1027(6) 0.8168(3) 0.0378(15) Uani 1 1 d . . . . .
C8 C 0.7992(8) 0.0410(8) 0.7297(3) 0.055(2) Uani 1 1 d . . . . .
H8 H 0.8463 -0.0070 0.7039 0.066 Uiso 1 1 calc R . . . .
C9 C 0.7104(7) 0.1240(7) 0.70762(17) 0.0513(19) Uani 1 1 d D . . . .
C10 C 0.7196(7) 0.1062(6) 1.0786(3) 0.0342(14) Uani 1 1 d . . . . .
C11 C 0.7938(8) 0.0535(7) 1.1727(3) 0.0484(18) Uani 1 1 d . . . . .
H11 H 0.8465 0.0110 1.2033 0.058 Uiso 1 1 calc R . . . .
C12 C 0.6999(7) 0.1308(6) 1.1861(3) 0.0374(14) Uani 1 1 d . . . . .
C13 C 0.4272(6) 0.2777(6) 0.8961(3) 0.0312(13) Uani 1 1 d . . . . .
C14 C 0.3170(6) 0.3193(6) 0.8503(3) 0.0327(13) Uani 1 1 d . . . . .
C15 C 0.1571(6) 0.2935(6) 0.8475(3) 0.0383(15) Uani 1 1 d . . . . .
H15 H 0.1010 0.2549 0.8793 0.046 Uiso 1 1 calc R . . . .
C16 C 0.0885(7) 0.3318(6) 0.7915(3) 0.0399(15) Uani 1 1 d . . . . .
H16 H -0.0197 0.3218 0.7819 0.048 Uiso 1 1 calc R . . . .
C17 C 0.1921(7) 0.3848(6) 0.7522(3) 0.0401(15) Uani 1 1 d . . . . .
C18 C 0.1573(9) 0.4275(8) 0.6884(3) 0.0538(19) Uani 1 1 d . . . . .
H18A H 0.2091 0.5278 0.6871 0.065 Uiso 1 1 calc R . . . .
H18B H 0.0440 0.4135 0.6780 0.065 Uiso 1 1 calc R . . . .
C19 C 0.2115(9) 0.3451(7) 0.6397(3) 0.0516(18) Uani 1 1 d . . . . .
H19A H 0.1897 0.3810 0.5990 0.062 Uiso 1 1 calc R . . . .
H19B H 0.3252 0.3612 0.6496 0.062 Uiso 1 1 calc R . . . .
C20 C 0.1347(8) 0.1925(7) 0.6360(3) 0.0459(17) Uani 1 1 d . . . . .
H20A H 0.0210 0.1764 0.6255 0.055 Uiso 1 1 calc R . . . .
H20B H 0.1551 0.1569 0.6769 0.055 Uiso 1 1 calc R . . . .
C21 C 0.1900(9) 0.1110(8) 0.5885(3) 0.058(2) Uani 1 1 d . . . . .
H21A H 0.1713 0.1486 0.5479 0.069 Uiso 1 1 calc R . . . .
H21B H 0.3036 0.1273 0.5995 0.069 Uiso 1 1 calc R . . . .
C22 C 0.1147(10) -0.0429(8) 0.5823(4) 0.072(2) Uani 1 1 d . . . . .
H22A H 0.0016 -0.0602 0.5693 0.087 Uiso 1 1 calc R . . . .
H22B H 0.1299 -0.0810 0.6230 0.087 Uiso 1 1 calc R . . . .
C23 C 0.1789(13) -0.1184(10) 0.5366(5) 0.101(4) Uani 1 1 d . . . . .
H23A H 0.1744 -0.0727 0.4973 0.121 Uiso 1 1 calc R . . . .
H23B H 0.2895 -0.1085 0.5521 0.121 Uiso 1 1 calc R . . . .
C24 C 0.0959(16) -0.2705(13) 0.5239(7) 0.142(5) Uani 1 1 d D . . . .
H24A H -0.0158 -0.2807 0.5105 0.170 Uiso 0.520(17) 1 calc R . P B 1
H24B H 0.1363 -0.3071 0.4894 0.170 Uiso 0.520(17) 1 calc R . P B 1
H24C H 0.0664 -0.3076 0.5631 0.170 Uiso 0.480(17) 1 calc R . P B 2
H24D H -0.0017 -0.2786 0.4957 0.170 Uiso 0.480(17) 1 calc R . P B 2
C25 C 0.110(2) -0.3516(15) 0.5739(7) 0.064(5) Uani 0.520(17) 1 d D U P B 1
H25A H 0.2204 -0.3444 0.5870 0.095 Uiso 0.520(17) 1 calc GR . P B 1
H25B H 0.0537 -0.4488 0.5617 0.095 Uiso 0.520(17) 1 calc GR . P B 1
H25C H 0.0676 -0.3185 0.6080 0.095 Uiso 0.520(17) 1 calc GR . P B 1
C25B C 0.179(3) -0.363(3) 0.4970(12) 0.144(12) Uani 0.480(17) 1 d D U P B 2
H25D H 0.2887 -0.3333 0.5149 0.217 Uiso 0.480(17) 1 calc GR . P B 2
H25E H 0.1689 -0.3562 0.4524 0.217 Uiso 0.480(17) 1 calc GR . P B 2
H25F H 0.1326 -0.4589 0.5062 0.217 Uiso 0.480(17) 1 calc GR . P B 2
C26 C 0.4239(6) 0.2810(6) 0.9606(3) 0.0288(13) Uani 1 1 d . . . . .
C27 C 0.3266(6) 0.3478(6) 0.9925(3) 0.0318(14) Uani 1 1 d . . . . .
C28 C 0.2654(6) 0.4567(6) 0.9751(3) 0.0353(14) Uani 1 1 d . . . . .
H28 H 0.2736 0.4974 0.9367 0.042 Uiso 1 1 calc R . . . .
C29 C 0.1900(7) 0.4996(7) 1.0206(3) 0.0395(15) Uani 1 1 d . . . . .
H29 H 0.1416 0.5724 1.0162 0.047 Uiso 1 1 calc R . . . .
C30 C 0.1933(7) 0.4266(7) 1.0717(3) 0.0410(16) Uani 1 1 d . . . . .
C31 C 0.1243(10) 0.4401(8) 1.1290(4) 0.062(2) Uani 1 1 d . . . . .
H31A H 0.1502 0.5402 1.1418 0.074 Uiso 1 1 calc R . . . .
H31B H 0.0100 0.4062 1.1183 0.074 Uiso 1 1 calc R . . . .
C32 C 0.1701(11) 0.3690(9) 1.1817(4) 0.073(3) Uani 1 1 d . . . . .
H32A H 0.2849 0.3961 1.1903 0.087 Uiso 1 1 calc R . . . .
H32B H 0.1348 0.2679 1.1705 0.087 Uiso 1 1 calc R . . . .
C33 C 0.1101(10) 0.3955(10) 1.2399(4) 0.069(2) Uani 1 1 d . . . . .
H33A H 0.1332 0.4973 1.2481 0.083 Uiso 1 1 calc R . . . .
H33B H -0.0042 0.3571 1.2328 0.083 Uiso 1 1 calc R . . . .
C34 C 0.1704(19) 0.3393(14) 1.2942(6) 0.152(6) Uani 1 1 d . . . . .
H34A H 0.1147 0.3605 1.3274 0.182 Uiso 1 1 calc R . . . .
H34B H 0.1369 0.2371 1.2862 0.182 Uiso 1 1 calc R . . . .
C35 C 0.3242(17) 0.3736(16) 1.3188(6) 0.142(4) Uani 1 1 d D U . . .
H35A H 0.3724 0.4748 1.3186 0.170 Uiso 0.594(10) 1 calc R . P C 1
H35B H 0.3812 0.3237 1.2954 0.170 Uiso 0.594(10) 1 calc R . P C 1
H35C H 0.3489 0.4706 1.3362 0.170 Uiso 0.406(10) 1 calc R . P C 2
H35D H 0.3805 0.3774 1.2831 0.170 Uiso 0.406(10) 1 calc R . P C 2
C36 C 0.324(3) 0.329(3) 1.3844(9) 0.148(5) Uani 0.594(10) 1 d D U P C 1
H36A H 0.3362 0.4114 1.4122 0.177 Uiso 0.594(10) 1 calc R . P C 1
H36B H 0.2219 0.2632 1.3870 0.177 Uiso 0.594(10) 1 calc R . P C 1
C36B C 0.404(4) 0.301(4) 1.3658(10) 0.143(5) Uani 0.406(10) 1 d D U P C 2
H36C H 0.5144 0.3534 1.3763 0.171 Uiso 0.406(10) 1 calc R . P C 2
H36D H 0.3984 0.2071 1.3483 0.171 Uiso 0.406(10) 1 calc R . P C 2
C37 C 0.442(3) 0.264(3) 1.4070(8) 0.143(5) Uani 0.594(10) 1 d D U P C 1
H37A H 0.5435 0.3238 1.3992 0.171 Uiso 0.594(10) 1 calc R . P C 1
H37B H 0.4222 0.1747 1.3823 0.171 Uiso 0.594(10) 1 calc R . P C 1
C37B C 0.328(4) 0.287(3) 1.4232(10) 0.143(5) Uani 0.406(10) 1 d D U P C 2
H37C H 0.3671 0.2224 1.4500 0.172 Uiso 0.406(10) 1 calc R . P C 2
H37D H 0.2145 0.2492 1.4121 0.172 Uiso 0.406(10) 1 calc R . P C 2
C38 C 0.457(2) 0.234(3) 1.4734(8) 0.141(6) Uani 0.594(10) 1 d D U P C 1
H38A H 0.4954 0.3220 1.4988 0.212 Uiso 0.594(10) 1 calc GR . P C 1
H38B H 0.5306 0.1786 1.4818 0.212 Uiso 0.594(10) 1 calc GR . P C 1
H38C H 0.3556 0.1827 1.4831 0.212 Uiso 0.594(10) 1 calc GR . P C 1
C38B C 0.367(4) 0.428(4) 1.4568(13) 0.170(10) Uani 0.406(10) 1 d D U P C 2
H38D H 0.4619 0.4428 1.4863 0.255 Uiso 0.406(10) 1 calc GR . P C 2
H38E H 0.2810 0.4336 1.4787 0.255 Uiso 0.406(10) 1 calc GR . P C 2
H38F H 0.3821 0.5002 1.4271 0.255 Uiso 0.406(10) 1 calc GR . P C 2
Br2B Br 0.6502(7) 0.0638(14) 0.6282(2) 0.057(2) Uani 0.143(5) 1 d D U 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
Br1 C12 1.865(6) . ?
Br2 C9 1.897(4) . ?
S1 C10 1.733(6) . ?
S1 C12 1.714(6) . ?
S2 C7 1.739(7) . ?
S2 C9 1.681(6) . ?
S3 C27 1.698(6) . ?
S3 C30 1.726(6) . ?
S4 C14 1.708(6) . ?
S4 C17 1.707(7) . ?
N1 C6 1.367(6) . ?
N1 C26 1.321(7) . ?
N2 C1 1.365(7) . ?
N2 C13 1.321(7) . ?
N6 C7 1.322(7) . ?
N6 C8 1.375(9) . ?
N11 C10 1.320(7) . ?
N11 C11 1.368(8) . ?
C1 C2 1.412(7) . ?
C1 C6 1.424(7) . ?
C2 C3 1.386(9) . ?
C2 C7 1.458(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.373(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(8) . ?
C5 C6 1.418(8) . ?
C5 C10 1.455(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.362(9) . ?
C9 Br2B 1.793(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.352(8) . ?
C13 C14 1.469(8) . ?
C13 C26 1.425(8) . ?
C14 C15 1.392(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.415(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.374(9) . ?
C17 C18 1.496(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.544(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.493(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.527(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.502(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.511(11) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.505(14) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C24 C25 1.399(13) . ?
C24 C25B 1.495(16) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26 C27 1.477(7) . ?
C27 C28 1.393(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.407(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.359(9) . ?
C30 C31 1.501(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.450(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.501(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.440(14) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.368(17) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 H35C 0.9900 . ?
C35 H35D 0.9900 . ?
C35 C36 1.525(15) . ?
C35 C36B 1.500(17) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.435(16) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C36B C37B 1.507(17) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.494(16) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C37B C38B 1.509(19) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 S1 C10 88.6(3) . . ?
C9 S2 C7 89.3(3) . . ?
C27 S3 C30 92.7(3) . . ?
C17 S4 C14 93.5(3) . . ?
C26 N1 C6 119.3(5) . . ?
C13 N2 C1 119.4(5) . . ?
C7 N6 C8 110.2(6) . . ?
C10 N11 C11 110.7(5) . . ?
N2 C1 C2 118.8(5) . . ?
N2 C1 C6 119.8(5) . . ?
C2 C1 C6 121.4(5) . . ?
C1 C2 C7 122.8(6) . . ?
C3 C2 C1 116.9(5) . . ?
C3 C2 C7 120.2(5) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.6(5) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 118.2 . . ?
C3 C4 C5 123.6(6) . . ?
C5 C4 H4 118.2 . . ?
C4 C5 C6 116.5(6) . . ?
C4 C5 C10 120.0(6) . . ?
C6 C5 C10 123.4(5) . . ?
N1 C6 C1 119.8(5) . . ?
N1 C6 C5 120.3(5) . . ?
C5 C6 C1 119.9(5) . . ?
N6 C7 S2 114.0(5) . . ?
N6 C7 C2 121.5(6) . . ?
C2 C7 S2 124.5(4) . . ?
N6 C8 H8 122.6 . . ?
C9 C8 N6 114.7(5) . . ?
C9 C8 H8 122.6 . . ?
S2 C9 Br2 121.4(4) . . ?
S2 C9 Br2B 135.8(4) . . ?
C8 C9 Br2 126.8(5) . . ?
C8 C9 S2 111.5(4) . . ?
C8 C9 Br2B 103.7(6) . . ?
N11 C10 S1 114.4(5) . . ?
N11 C10 C5 120.6(5) . . ?
C5 C10 S1 124.9(5) . . ?
N11 C11 H11 122.5 . . ?
C12 C11 N11 115.1(6) . . ?
C12 C11 H11 122.5 . . ?
S1 C12 Br1 121.5(3) . . ?
C11 C12 Br1 127.3(5) . . ?
C11 C12 S1 111.2(5) . . ?
N2 C13 C14 114.0(5) . . ?
N2 C13 C26 120.9(5) . . ?
C26 C13 C14 125.0(5) . . ?
C13 C14 S4 120.0(4) . . ?
C15 C14 S4 110.7(5) . . ?
C15 C14 C13 128.7(5) . . ?
C14 C15 H15 124.2 . . ?
C14 C15 C16 111.6(6) . . ?
C16 C15 H15 124.2 . . ?
C15 C16 H16 123.0 . . ?
C17 C16 C15 114.1(6) . . ?
C17 C16 H16 123.0 . . ?
C16 C17 S4 110.1(5) . . ?
C16 C17 C18 127.7(6) . . ?
C18 C17 S4 122.1(5) . . ?
C17 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
C17 C18 C19 112.8(6) . . ?
H18A C18 H18B 107.8 . . ?
C19 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
C18 C19 H19A 108.9 . . ?
C18 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 C18 113.4(6) . . ?
C20 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C19 C20 H20A 108.9 . . ?
C19 C20 H20B 108.9 . . ?
C19 C20 C21 113.3(6) . . ?
H20A C20 H20B 107.7 . . ?
C21 C20 H20A 108.9 . . ?
C21 C20 H20B 108.9 . . ?
C20 C21 H21A 108.4 . . ?
C20 C21 H21B 108.4 . . ?
H21A C21 H21B 107.5 . . ?
C22 C21 C20 115.4(7) . . ?
C22 C21 H21A 108.4 . . ?
C22 C21 H21B 108.4 . . ?
C21 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
C21 C22 C23 112.9(8) . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C22 C23 H23A 108.6 . . ?
C22 C23 H23B 108.6 . . ?
H23A C23 H23B 107.5 . . ?
C24 C23 C22 114.8(10) . . ?
C24 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
C23 C24 H24A 108.6 . . ?
C23 C24 H24B 108.6 . . ?
C23 C24 H24C 107.7 . . ?
C23 C24 H24D 107.7 . . ?
H24A C24 H24B 107.6 . . ?
H24C C24 H24D 107.1 . . ?
C25 C24 C23 114.8(13) . . ?
C25 C24 H24A 108.6 . . ?
C25 C24 H24B 108.6 . . ?
C25B C24 C23 118.4(15) . . ?
C25B C24 H24C 107.7 . . ?
C25B C24 H24D 107.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C25B H25D 109.5 . . ?
C24 C25B H25E 109.5 . . ?
C24 C25B H25F 109.5 . . ?
H25D C25B H25E 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
N1 C26 C13 120.8(5) . . ?
N1 C26 C27 114.3(5) . . ?
C13 C26 C27 124.9(5) . . ?
C26 C27 S3 119.4(4) . . ?
C28 C27 S3 110.7(4) . . ?
C28 C27 C26 129.5(6) . . ?
C27 C28 H28 123.8 . . ?
C27 C28 C29 112.4(6) . . ?
C29 C28 H28 123.8 . . ?
C28 C29 H29 123.3 . . ?
C30 C29 C28 113.4(6) . . ?
C30 C29 H29 123.3 . . ?
C29 C30 S3 110.7(5) . . ?
C29 C30 C31 129.1(6) . . ?
C31 C30 S3 120.2(5) . . ?
C30 C31 H31A 107.8 . . ?
C30 C31 H31B 107.8 . . ?
H31A C31 H31B 107.2 . . ?
C32 C31 C30 117.9(6) . . ?
C32 C31 H31A 107.8 . . ?
C32 C31 H31B 107.8 . . ?
C31 C32 H32A 108.2 . . ?
C31 C32 H32B 108.2 . . ?
C31 C32 C33 116.3(6) . . ?
H32A C32 H32B 107.4 . . ?
C33 C32 H32A 108.2 . . ?
C33 C32 H32B 108.2 . . ?
C32 C33 H33A 108.2 . . ?
C32 C33 H33B 108.2 . . ?
H33A C33 H33B 107.3 . . ?
C34 C33 C32 116.6(8) . . ?
C34 C33 H33A 108.2 . . ?
C34 C33 H33B 108.2 . . ?
C33 C34 H34A 106.3 . . ?
C33 C34 H34B 106.3 . . ?
H34A C34 H34B 106.4 . . ?
C35 C34 C33 124.1(14) . . ?
C35 C34 H34A 106.3 . . ?
C35 C34 H34B 106.3 . . ?
C34 C35 H35A 110.9 . . ?
C34 C35 H35B 110.9 . . ?
C34 C35 H35C 105.2 . . ?
C34 C35 H35D 105.2 . . ?
C34 C35 C36 104.4(15) . . ?
C34 C35 C36B 128(2) . . ?
H35A C35 H35B 108.9 . . ?
H35C C35 H35D 106.0 . . ?
C36 C35 H35A 110.9 . . ?
C36 C35 H35B 110.9 . . ?
C36B C35 H35C 105.2 . . ?
C36B C35 H35D 105.2 . . ?
C35 C36 H36A 108.2 . . ?
C35 C36 H36B 108.2 . . ?
H36A C36 H36B 107.4 . . ?
C37 C36 C35 116.2(15) . . ?
C37 C36 H36A 108.2 . . ?
C37 C36 H36B 108.2 . . ?
C35 C36B H36C 109.5 . . ?
C35 C36B H36D 109.5 . . ?
C35 C36B C37B 110.9(16) . . ?
H36C C36B H36D 108.0 . . ?
C37B C36B H36C 109.5 . . ?
C37B C36B H36D 109.5 . . ?
C36 C37 H37A 108.0 . . ?
C36 C37 H37B 108.0 . . ?
C36 C37 C38 117.2(16) . . ?
H37A C37 H37B 107.2 . . ?
C38 C37 H37A 108.0 . . ?
C38 C37 H37B 108.0 . . ?
C36B C37B H37C 109.9 . . ?
C36B C37B H37D 109.9 . . ?
C36B C37B C38B 109.1(17) . . ?
H37C C37B H37D 108.3 . . ?
C38B C37B H37C 109.9 . . ?
C38B C37B H37D 109.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37B C38B H38D 109.5 . . ?
C37B C38B H38E 109.5 . . ?
C37B C38B H38F 109.5 . . ?
H38D C38B H38E 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?

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 0 1 0.0066 0.0004 -0.0008 1.0042 0.0312 -0.0099 0.0007
0 0 -1 0.0066 -0.0004 0.0008 -1.0042 -0.0312 0.0099 -0.0007
-1 1 0 0.3283 -1.0065 1.0086 0.0056 -0.0131 -0.0108 0.0931
-1 3 0 0.3031 -1.0036 3.0164 0.0201 0.0281 0.0914 0.1919
1 0 0 0.2517 1.0079 -0.0047 0.0016 0.0338 0.0619 -0.0436
0 -1 0 0.2411 -0.0014 -1.0039 -0.0072 -0.0206 -0.0511 -0.0494
-2 1 1 0.3407 -2.0140 1.0124 1.0082 -0.0157 -0.0826 0.1374

_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_fl57
_database_code_depnum_ccdc_archive 'CCDC 1456918'
_audit_update_record             
;
2016-03-01 deposited with the CCDC.
2016-05-05 downloaded from the CCDC.
;
_audit_creation_date             2015-11-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
5,8-bis(5-bromothiophen-2-yl)-6,7-difluoro-2,3-bis(5-octylthiophen-2-yl)quinoxaline
_chemical_formula_moiety         'C40 H42 Br2 F2 N2 S4'
_chemical_formula_sum            'C40 H42 Br2 F2 N2 S4'
_chemical_formula_weight         876.81
_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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   16.7687(11)
_cell_length_b                   18.2589(12)
_cell_length_c                   20.6070(12)
_cell_angle_alpha                112.675(6)
_cell_angle_beta                 100.139(5)
_cell_angle_gamma                92.575(5)
_cell_volume                     5686.5(7)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    2440
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.5480
_cell_measurement_theta_min      3.4210
_shelx_estimated_absorpt_T_max   0.904
_shelx_estimated_absorpt_T_min   0.407
_exptl_absorpt_coefficient_mu    2.401
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.536
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'translucent intense orange'
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.457
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.043
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.1577
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38407
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.215
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9653
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -49.00   42.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.1239   57.0000  150.0000 91

#__ type_ start__ end____ width___ exp.time_
  2 omega  -97.00    3.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.1239  -77.0000 -180.0000 100

#__ type_ start__ end____ width___ exp.time_
  3 omega  -97.00    3.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.1239  -77.0000  -90.0000 100

#__ type_ start__ end____ width___ exp.time_
  4 omega  -57.00   16.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.1239   77.0000   30.0000 73
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9934
_reflns_number_total             22546
_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       
;
Agilent Technologies, (2013), CrysAlisPro Software system, 
version 1.171. 36.28, Agilent Technologies UK Ltd, Oxford, UK
;
_computing_data_collection       
;
Agilent Technologies, (2013), CrysAlisPro Software system, 
version 1.171.36.28, Agilent Technologies UK Ltd, Oxford, UK
;
_computing_data_reduction        
;
Agilent Technologies, (2013), CrysAlisPro Software system, 
version 1.171. 36.28, Agilent Technologies UK Ltd, Oxford, UK
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  
;
OLEX2: a complete structure solution, refinement and analysis program 
(O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and 
H. Puschmann. J. Appl. Cryst. 2009, 42, 339-34).
;
_computing_structure_solution    
;
SUPERFLIP program (Palatinus, L. & Chapuis, G. J. Appl. Cryst., 2007,
 40, 786-790)
;
_refine_diff_density_max         1.323
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1357
_refine_ls_number_reflns         22546
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1857
_refine_ls_R_factor_gt           0.0742
_refine_ls_restrained_S_all      0.973
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0343P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1659
_refine_special_details          
;
 ? 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,
 H25B), C26(H26A,H26B), C27(H27A,H27B), C33(H33A,H33B), C34(H34A,H34B),
 C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B),
  C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,
 H65B), C66(H66A,H66B), C67(H67A,H67B), C73(H73A,H73B), C74(H74A,H74B),
 C75(H75A,H75B), C76(H76A,H76B), C77(H77A,H77B), C78(H78A,H78B), C79(H79A,H79B),
  C101(H10A,H10B), C102(H10C,H10D), C103(H10E,H10F), C104(H10G,H10H), C105(H10I,
 H10J), C106(H10K,H10L), C107(H10M,H10N), C113(H11A,H11B), C114(H11C,H11D),
 C115(H11E,H11F), C116(H11G,H11H), C117(H11I,H11J), C118(H11K,H11L), C119(H11M,
 H11N)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C14(H14), C15(H15), C18(H18), C19(H19), C30(H30),
 C31(H31), C50(H50), C51(H51), C54(H54), C55(H55), C58(H58), C59(H59), C70(H70),
  C71(H71), C90(H90), C91(H91), C94(H94), C95(H95), C98(H98), C99(H99),
 C110(H110), C111(H111)
2.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C40(H40A,H40B,H40C), C68(H68A,H68B,H68C), C80(H80A,H80B,
 H80C), C108(H10O,H10P,H10Q), C120(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
Br1 Br 0.40712(5) 0.54881(5) 0.23557(4) 0.0386(2) Uani 1 1 d . . . . .
Br2 Br 0.07318(6) 0.80685(6) 0.84407(4) 0.0454(3) Uani 1 1 d . . . . .
S1 S 0.34331(12) 0.62025(11) 0.37524(9) 0.0248(5) Uani 1 1 d . . . . .
S2 S 0.16080(12) 0.76698(12) 0.71749(9) 0.0276(5) Uani 1 1 d . . . . .
S3 S 0.06853(12) 0.87205(11) 0.62606(10) 0.0276(5) Uani 1 1 d . . . . .
S4 S 0.24389(12) 0.76802(12) 0.35679(10) 0.0303(5) Uani 1 1 d . . . . .
F1 F 0.4241(2) 0.5602(2) 0.56981(19) 0.0293(10) Uani 1 1 d . . . . .
F2 F 0.3581(2) 0.5993(2) 0.67662(19) 0.0287(10) Uani 1 1 d . . . . .
N1 N 0.2632(3) 0.7163(3) 0.4737(3) 0.0196(14) Uani 1 1 d . . . . .
N2 N 0.1962(3) 0.7646(3) 0.5935(3) 0.0177(13) Uani 1 1 d . . . . .
C1 C 0.2881(4) 0.6899(4) 0.5264(3) 0.0207(17) Uani 1 1 d . . . . .
C2 C 0.3491(4) 0.6363(4) 0.5164(3) 0.0200(16) Uani 1 1 d . . . . .
C3 C 0.3682(4) 0.6103(4) 0.5708(4) 0.0248(18) Uani 1 1 d . . . . .
C4 C 0.3297(5) 0.6312(4) 0.6292(4) 0.0262(18) Uani 1 1 d . . . . .
C5 C 0.2700(4) 0.6797(4) 0.6397(3) 0.0211(17) Uani 1 1 d . . . . .
C6 C 0.2497(4) 0.7111(4) 0.5853(3) 0.0198(17) Uani 1 1 d . . . . .
C7 C 0.1770(4) 0.7944(4) 0.5448(3) 0.0217(17) Uani 1 1 d . . . . .
C8 C 0.2079(4) 0.7651(4) 0.4804(3) 0.0194(16) Uani 1 1 d . . . . .
C9 C 0.3855(4) 0.6087(4) 0.4530(3) 0.0188(16) Uani 1 1 d . . . . .
C10 C 0.4506(4) 0.5662(4) 0.4423(4) 0.0243(18) Uani 1 1 d . . . . .
H10 H 0.4820 0.5532 0.4785 0.029 Uiso 1 1 calc R . . . .
C11 C 0.4674(4) 0.5435(4) 0.3731(4) 0.0263(18) Uani 1 1 d . . . . .
H11 H 0.5114 0.5152 0.3578 0.032 Uiso 1 1 calc R . . . .
C12 C 0.4128(4) 0.5671(4) 0.3318(3) 0.0262(18) Uani 1 1 d . . . . .
C13 C 0.2299(4) 0.6981(4) 0.7000(3) 0.0229(17) Uani 1 1 d . . . . .
C14 C 0.2394(5) 0.6669(5) 0.7512(4) 0.033(2) Uani 1 1 d . . . . .
H14 H 0.2757 0.6287 0.7519 0.040 Uiso 1 1 calc R . . . .
C15 C 0.1911(5) 0.6962(5) 0.8023(4) 0.037(2) Uani 1 1 d . . . . .
H15 H 0.1899 0.6792 0.8403 0.045 Uiso 1 1 calc R . . . .
C16 C 0.1466(5) 0.7511(4) 0.7911(3) 0.0296(19) Uani 1 1 d . . . . .
C17 C 0.1279(4) 0.8589(4) 0.5626(3) 0.0237(17) Uani 1 1 d . . . . .
C18 C 0.1272(5) 0.9250(5) 0.5447(4) 0.035(2) Uani 1 1 d . . . . .
H18 H 0.1555 0.9305 0.5104 0.043 Uiso 1 1 calc R . . . .
C19 C 0.0804(5) 0.9835(5) 0.5825(4) 0.037(2) Uani 1 1 d . . . . .
H19 H 0.0763 1.0331 0.5778 0.045 Uiso 1 1 calc R . . . .
C20 C 0.0416(4) 0.9610(5) 0.6266(4) 0.0281(18) Uani 1 1 d . . . . .
C21 C -0.0103(5) 1.0095(4) 0.6744(3) 0.0286(19) Uani 1 1 d . . . . .
H21A H -0.0599 1.0151 0.6435 0.034 Uiso 1 1 calc R . . . .
H21B H 0.0199 1.0637 0.7023 0.034 Uiso 1 1 calc R . . . .
C22 C -0.0373(5) 0.9796(4) 0.7271(3) 0.0295(19) Uani 1 1 d . . . . .
H22A H -0.0721 0.9276 0.7002 0.035 Uiso 1 1 calc R . . . .
H22B H 0.0113 0.9710 0.7571 0.035 Uiso 1 1 calc R . . . .
C23 C -0.0843(4) 1.0383(4) 0.7750(3) 0.0256(18) Uani 1 1 d . . . . .
H23A H -0.0484 1.0897 0.8014 0.031 Uiso 1 1 calc R . . . .
H23B H -0.1311 1.0478 0.7438 0.031 Uiso 1 1 calc R . . . .
C24 C -0.1164(5) 1.0153(4) 0.8289(4) 0.0284(19) Uani 1 1 d . . . . .
H24A H -0.0711 1.0012 0.8581 0.034 Uiso 1 1 calc R . . . .
H24B H -0.1575 0.9674 0.8033 0.034 Uiso 1 1 calc R . . . .
C25 C -0.1549(5) 1.0826(4) 0.8782(4) 0.0270(18) Uani 1 1 d . . . . .
H25A H -0.1118 1.1283 0.9062 0.032 Uiso 1 1 calc R . . . .
H25B H -0.1954 1.1001 0.8478 0.032 Uiso 1 1 calc R . . . .
C26 C -0.1965(5) 1.0643(4) 0.9299(4) 0.0293(19) Uani 1 1 d . . . . .
H26A H -0.1561 1.0491 0.9622 0.035 Uiso 1 1 calc R . . . .
H26B H -0.2393 1.0182 0.9027 0.035 Uiso 1 1 calc R . . . .
C27 C -0.2350(5) 1.1352(4) 0.9750(4) 0.033(2) Uani 1 1 d . . . . .
H27A H -0.1916 1.1806 1.0033 0.039 Uiso 1 1 calc R . . . .
H27B H -0.2735 1.1518 0.9423 0.039 Uiso 1 1 calc R . . . .
C28 C -0.2806(5) 1.1178(5) 1.0260(4) 0.044(2) Uani 1 1 d . . . . .
H28A H -0.3270 1.0765 0.9982 0.065 Uiso 1 1 calc GR . . . .
H28B H -0.3005 1.1667 1.0557 0.065 Uiso 1 1 calc GR . . . .
H28C H -0.2436 1.0990 1.0571 0.065 Uiso 1 1 calc GR . . . .
C29 C 0.1811(4) 0.7829(4) 0.4169(3) 0.0223(17) Uani 1 1 d . . . . .
C30 C 0.1076(5) 0.8001(5) 0.3912(4) 0.036(2) Uani 1 1 d . . . . .
H30 H 0.0644 0.8109 0.4166 0.044 Uiso 1 1 calc R . . . .
C31 C 0.1026(5) 0.8002(5) 0.3215(4) 0.037(2) Uani 1 1 d . . . . .
H31 H 0.0550 0.8095 0.2946 0.044 Uiso 1 1 calc R . . . .
C32 C 0.1733(5) 0.7857(4) 0.2976(4) 0.0280(19) Uani 1 1 d . . . . .
C33 C 0.1897(5) 0.7840(5) 0.2284(3) 0.035(2) Uani 1 1 d . . . . .
H33A H 0.2215 0.8353 0.2377 0.042 Uiso 1 1 calc R . . . .
H33B H 0.1370 0.7794 0.1957 0.042 Uiso 1 1 calc R . . . .
C34 C 0.2361(5) 0.7159(5) 0.1910(4) 0.038(2) Uani 1 1 d . . . . .
H34A H 0.2853 0.7163 0.2256 0.046 Uiso 1 1 calc R . . . .
H34B H 0.2012 0.6645 0.1758 0.046 Uiso 1 1 calc R . . . .
C35 C 0.2619(5) 0.7208(5) 0.1257(4) 0.034(2) Uani 1 1 d . . . . .
H35A H 0.2125 0.7211 0.0916 0.041 Uiso 1 1 calc R . . . .
H35B H 0.2966 0.7724 0.1413 0.041 Uiso 1 1 calc R . . . .
C36 C 0.3078(5) 0.6547(5) 0.0864(4) 0.042(2) Uani 1 1 d . . . . .
H36A H 0.2719 0.6032 0.0668 0.050 Uiso 1 1 calc R . . . .
H36B H 0.3555 0.6515 0.1208 0.050 Uiso 1 1 calc R . . . .
C37 C 0.3375(5) 0.6671(5) 0.0248(4) 0.041(2) Uani 1 1 d . . . . .
H37A H 0.2901 0.6728 -0.0084 0.049 Uiso 1 1 calc R . . . .
H37B H 0.3753 0.7174 0.0447 0.049 Uiso 1 1 calc R . . . .
C38 C 0.3803(5) 0.5992(5) -0.0169(4) 0.046(2) Uani 1 1 d . . . . .
H38A H 0.3420 0.5491 -0.0379 0.055 Uiso 1 1 calc R . . . .
H38B H 0.4269 0.5926 0.0164 0.055 Uiso 1 1 calc R . . . .
C39 C 0.4115(6) 0.6125(5) -0.0769(5) 0.058(3) Uani 1 1 d . . . . .
H39A H 0.3646 0.6177 -0.1109 0.070 Uiso 1 1 calc R . . . .
H39B H 0.4484 0.6635 -0.0561 0.070 Uiso 1 1 calc R . . . .
C40 C 0.4557(6) 0.5470(6) -0.1171(5) 0.073(3) Uani 1 1 d . . . . .
H40A H 0.4691 0.5559 -0.1581 0.110 Uiso 1 1 calc GR . . . .
H40B H 0.4211 0.4957 -0.1345 0.110 Uiso 1 1 calc GR . . . .
H40C H 0.5061 0.5461 -0.0852 0.110 Uiso 1 1 calc GR . . . .
Br41 Br 0.76108(6) 0.55771(5) 0.24591(4) 0.0453(3) Uani 1 1 d . . . . .
Br42 Br 0.42279(6) 0.80808(6) 0.85392(4) 0.0454(3) Uani 1 1 d . . . . .
S41 S 0.68763(12) 0.61739(11) 0.38154(10) 0.0288(5) Uani 1 1 d . . . . .
S42 S 0.50736(12) 0.76362(12) 0.72557(9) 0.0304(5) Uani 1 1 d . . . . .
S43 S 0.43114(13) 0.87669(12) 0.64407(10) 0.0340(5) Uani 1 1 d . . . . .
S44 S 0.53491(15) 0.73034(13) 0.34674(10) 0.0436(6) Uani 1 1 d . . . . .
F41 F 0.7551(3) 0.5405(2) 0.5684(2) 0.0321(11) Uani 1 1 d . . . . .
F42 F 0.6928(2) 0.5843(2) 0.6778(2) 0.0312(11) Uani 1 1 d . . . . .
N41 N 0.6089(3) 0.7097(3) 0.4807(3) 0.0219(14) Uani 1 1 d . . . . .
N42 N 0.5386(4) 0.7563(3) 0.5985(3) 0.0238(14) Uani 1 1 d . . . . .
C41 C 0.6275(4) 0.6777(4) 0.5298(3) 0.0210(17) Uani 1 1 d . . . . .
C42 C 0.6861(4) 0.6223(4) 0.5192(4) 0.0234(17) Uani 1 1 d . . . . .
C43 C 0.7032(4) 0.5940(4) 0.5715(4) 0.0252(18) Uani 1 1 d . . . . .
C44 C 0.6679(4) 0.6183(4) 0.6327(4) 0.0217(17) Uani 1 1 d . . . . .
C45 C 0.6119(4) 0.6707(4) 0.6442(3) 0.0215(17) Uani 1 1 d . . . . .
C46 C 0.5922(4) 0.7029(4) 0.5914(3) 0.0225(17) Uani 1 1 d . . . . .
C47 C 0.5181(4) 0.7865(4) 0.5496(3) 0.0223(17) Uani 1 1 d . . . . .
C48 C 0.5578(5) 0.7617(4) 0.4889(3) 0.0242(18) Uani 1 1 d . . . . .
C49 C 0.7227(5) 0.5960(4) 0.4551(4) 0.0241(17) Uani 1 1 d . . . . .
C50 C 0.7847(5) 0.5504(5) 0.4437(4) 0.0305(19) Uani 1 1 d . . . . .
H50 H 0.8114 0.5320 0.4781 0.037 Uiso 1 1 calc R . . . .
C51 C 0.8063(4) 0.5324(4) 0.3765(4) 0.0278(18) Uani 1 1 d . . . . .
H51 H 0.8490 0.5023 0.3607 0.033 Uiso 1 1 calc R . . . .
C52 C 0.7569(5) 0.5646(4) 0.3379(4) 0.0289(19) Uani 1 1 d . . . . .
C53 C 0.5738(5) 0.6922(4) 0.7069(3) 0.0270(18) Uani 1 1 d . . . . .
C54 C 0.5841(5) 0.6623(4) 0.7593(4) 0.036(2) Uani 1 1 d . . . . .
H54 H 0.6186 0.6225 0.7593 0.043 Uiso 1 1 calc R . . . .
C55 C 0.5390(5) 0.6960(5) 0.8131(4) 0.039(2) Uani 1 1 d . . . . .
H55 H 0.5396 0.6818 0.8529 0.047 Uiso 1 1 calc R . . . .
C56 C 0.4957(5) 0.7500(5) 0.8007(4) 0.033(2) Uani 1 1 d . . . . .
C57 C 0.4582(5) 0.8415(5) 0.5625(3) 0.0281(19) Uani 1 1 d . . . . .
C58 C 0.4119(5) 0.8673(5) 0.5180(4) 0.041(2) Uani 1 1 d . . . . .
H58 H 0.4141 0.8516 0.4688 0.049 Uiso 1 1 calc R . . . .
C59 C 0.3594(5) 0.9204(5) 0.5524(4) 0.043(2) Uani 1 1 d . . . . .
H59 H 0.3233 0.9452 0.5287 0.052 Uiso 1 1 calc R . . . .
C60 C 0.3650(4) 0.9328(5) 0.6219(3) 0.031(2) Uani 1 1 d . . . . .
C61 C 0.3216(4) 0.9899(4) 0.6742(3) 0.0268(18) Uani 1 1 d . . . . .
H61A H 0.2734 1.0019 0.6464 0.032 Uiso 1 1 calc R . . . .
H61B H 0.3586 1.0406 0.7013 0.032 Uiso 1 1 calc R . . . .
C62 C 0.2934(4) 0.9627(4) 0.7275(3) 0.0270(18) Uani 1 1 d . . . . .
H62A H 0.3410 0.9524 0.7573 0.032 Uiso 1 1 calc R . . . .
H62B H 0.2561 0.9121 0.7015 0.032 Uiso 1 1 calc R . . . .
C63 C 0.2495(5) 1.0258(5) 0.7758(4) 0.0313(19) Uani 1 1 d . . . . .
H63A H 0.2879 1.0756 0.8018 0.038 Uiso 1 1 calc R . . . .
H63B H 0.2038 1.0373 0.7449 0.038 Uiso 1 1 calc R . . . .
C64 C 0.2158(5) 1.0042(4) 0.8305(4) 0.0308(19) Uani 1 1 d . . . . .
H64A H 0.2608 0.9931 0.8622 0.037 Uiso 1 1 calc R . . . .
H64B H 0.1762 0.9552 0.8053 0.037 Uiso 1 1 calc R . . . .
C65 C 0.1738(5) 1.0719(4) 0.8759(4) 0.0302(19) Uani 1 1 d . . . . .
H65A H 0.1324 1.0855 0.8431 0.036 Uiso 1 1 calc R . . . .
H65B H 0.2150 1.1196 0.9026 0.036 Uiso 1 1 calc R . . . .
C66 C 0.1320(5) 1.0556(4) 0.9300(4) 0.0310(19) Uani 1 1 d . . . . .
H66A H 0.0898 1.0087 0.9040 0.037 Uiso 1 1 calc R . . . .
H66B H 0.1728 1.0426 0.9636 0.037 Uiso 1 1 calc R . . . .
C67 C 0.0931(5) 1.1260(5) 0.9718(4) 0.037(2) Uani 1 1 d . . . . .
H67A H 0.0563 1.1418 0.9376 0.044 Uiso 1 1 calc R . . . .
H67B H 0.1363 1.1715 1.0004 0.044 Uiso 1 1 calc R . . . .
C68 C 0.0450(5) 1.1109(5) 1.0218(4) 0.047(2) Uani 1 1 d . . . . .
H68A H -0.0006 1.0687 0.9936 0.070 Uiso 1 1 calc GR . . . .
H68B H 0.0237 1.1601 1.0490 0.070 Uiso 1 1 calc GR . . . .
H68C H 0.0806 1.0940 1.0552 0.070 Uiso 1 1 calc GR . . . .
C69 C 0.5442(5) 0.7930(4) 0.4334(4) 0.0309(19) Uani 1 1 d . . . . .
C70 C 0.5557(5) 0.8731(5) 0.4421(4) 0.042(2) Uani 1 1 d . . . . .
H70 H 0.5682 0.9187 0.4864 0.050 Uiso 1 1 calc R . . . .
C71 C 0.5448(5) 0.8736(5) 0.3702(4) 0.043(2) Uani 1 1 d . . . . .
H71 H 0.5463 0.9219 0.3629 0.052 Uiso 1 1 calc R . . . .
C72 C 0.5323(5) 0.8008(5) 0.3148(4) 0.039(2) Uani 1 1 d . . . . .
C73 C 0.5236(5) 0.7846(4) 0.2364(4) 0.034(2) Uani 1 1 d . . . . .
H73A H 0.5470 0.8330 0.2323 0.041 Uiso 1 1 calc R . . . .
H73B H 0.4648 0.7745 0.2137 0.041 Uiso 1 1 calc R . . . .
C74 C 0.5653(5) 0.7133(5) 0.1947(4) 0.034(2) Uani 1 1 d . . . . .
H74A H 0.6155 0.7106 0.2267 0.041 Uiso 1 1 calc R . . . .
H74B H 0.5283 0.6633 0.1799 0.041 Uiso 1 1 calc R . . . .
C75 C 0.5874(5) 0.7195(5) 0.1280(4) 0.035(2) Uani 1 1 d . . . . .
H75A H 0.5368 0.7206 0.0956 0.041 Uiso 1 1 calc R . . . .
H75B H 0.6224 0.7707 0.1430 0.041 Uiso 1 1 calc R . . . .
C76 C 0.6309(5) 0.6527(5) 0.0870(4) 0.038(2) Uani 1 1 d . . . . .
H76A H 0.5929 0.6024 0.0652 0.045 Uiso 1 1 calc R . . . .
H76B H 0.6769 0.6460 0.1208 0.045 Uiso 1 1 calc R . . . .
C77 C 0.6638(5) 0.6667(5) 0.0278(4) 0.033(2) Uani 1 1 d . . . . .
H77A H 0.6175 0.6713 -0.0070 0.040 Uiso 1 1 calc R . . . .
H77B H 0.7001 0.7181 0.0493 0.040 Uiso 1 1 calc R . . . .
C78 C 0.7110(5) 0.6007(5) -0.0125(4) 0.036(2) Uani 1 1 d . . . . .
H78A H 0.7552 0.5939 0.0227 0.043 Uiso 1 1 calc R . . . .
H78B H 0.6738 0.5499 -0.0363 0.043 Uiso 1 1 calc R . . . .
C79 C 0.7479(5) 0.6156(5) -0.0682(4) 0.045(2) Uani 1 1 d . . . . .
H79A H 0.7833 0.6675 -0.0450 0.054 Uiso 1 1 calc R . . . .
H79B H 0.7037 0.6195 -0.1050 0.054 Uiso 1 1 calc R . . . .
C80 C 0.7976(6) 0.5510(5) -0.1047(4) 0.055(3) Uani 1 1 d . . . . .
H80A H 0.8170 0.5619 -0.1426 0.083 Uiso 1 1 calc GR . . . .
H80B H 0.7636 0.4990 -0.1259 0.083 Uiso 1 1 calc GR . . . .
H80C H 0.8445 0.5500 -0.0693 0.083 Uiso 1 1 calc GR . . . .
Br81 Br 1.07348(6) 0.55938(6) 0.23247(4) 0.0508(3) Uani 1 1 d . . . . .
Br82 Br 0.74855(6) 0.82581(5) 0.85001(4) 0.0448(3) Uani 1 1 d . . . . .
S81 S 0.99630(12) 0.61861(12) 0.36618(10) 0.0304(5) Uani 1 1 d . . . . .
S82 S 0.82951(12) 0.78086(12) 0.71934(9) 0.0289(5) Uani 1 1 d . . . . .
S83 S 0.72665(12) 0.87784(11) 0.62187(10) 0.0281(5) Uani 1 1 d . . . . .
S84 S 0.89328(12) 0.76831(12) 0.34967(10) 0.0314(5) Uani 1 1 d . . . . .
F81 F 1.0738(3) 0.5576(2) 0.5585(2) 0.0333(11) Uani 1 1 d . . . . .
F82 F 1.0095(3) 0.5976(2) 0.6667(2) 0.0334(11) Uani 1 1 d . . . . .
N81 N 0.9179(3) 0.7204(3) 0.4676(3) 0.0221(14) Uani 1 1 d . . . . .
N82 N 0.8548(3) 0.7712(3) 0.5900(3) 0.0234(14) Uani 1 1 d . . . . .
C81 C 0.9426(4) 0.6917(4) 0.5176(4) 0.0219(17) Uani 1 1 d . . . . .
C82 C 1.0005(4) 0.6379(4) 0.5078(4) 0.0248(18) Uani 1 1 d . . . . .
C83 C 1.0190(4) 0.6089(4) 0.5604(4) 0.0254(18) Uani 1 1 d . . . . .
C84 C 0.9814(5) 0.6304(4) 0.6199(4) 0.0267(19) Uani 1 1 d . . . . .
C85 C 0.9244(4) 0.6810(4) 0.6319(3) 0.0229(17) Uani 1 1 d . . . . .
C86 C 0.9055(4) 0.7150(4) 0.5793(4) 0.0230(17) Uani 1 1 d . . . . .
C87 C 0.8352(4) 0.8030(4) 0.5422(4) 0.0263(18) Uani 1 1 d . . . . .
C88 C 0.8651(4) 0.7711(4) 0.4758(4) 0.0230(17) Uani 1 1 d . . . . .
C89 C 1.0392(4) 0.6103(4) 0.4455(3) 0.0215(17) Uani 1 1 d . . . . .
C90 C 1.1078(5) 0.5757(4) 0.4388(4) 0.0302(19) Uani 1 1 d . . . . .
H90 H 1.1404 0.5662 0.4767 0.036 Uiso 1 1 calc R . . . .
C91 C 1.1278(4) 0.5544(4) 0.3697(3) 0.0250(17) Uani 1 1 d . . . . .
H91 H 1.1744 0.5295 0.3563 0.030 Uiso 1 1 calc R . . . .
C92 C 1.0728(5) 0.5741(4) 0.3270(4) 0.0281(18) Uani 1 1 d . . . . .
C93 C 0.8861(4) 0.7020(4) 0.6951(4) 0.0253(18) Uani 1 1 d . . . . .
C94 C 0.8898(5) 0.6657(5) 0.7417(4) 0.036(2) Uani 1 1 d . . . . .
H94 H 0.9180 0.6205 0.7372 0.043 Uiso 1 1 calc R . . . .
C95 C 0.8485(5) 0.7007(5) 0.7968(4) 0.037(2) Uani 1 1 d . . . . .
H95 H 0.8458 0.6824 0.8338 0.044 Uiso 1 1 calc R . . . .
C96 C 0.8129(5) 0.7631(5) 0.7920(4) 0.034(2) Uani 1 1 d . . . . .
C97 C 0.7903(4) 0.8706(4) 0.5637(3) 0.0257(18) Uani 1 1 d . . . . .
C98 C 0.7953(5) 0.9389(4) 0.5505(4) 0.0287(19) Uani 1 1 d . . . . .
H98 H 0.8272 0.9470 0.5194 0.034 Uiso 1 1 calc R . . . .
C99 C 0.7482(5) 0.9949(5) 0.5882(4) 0.032(2) Uani 1 1 d . . . . .
H99 H 0.7465 1.0462 0.5868 0.038 Uiso 1 1 calc R . . . .
C100 C 0.7049(5) 0.9694(4) 0.6271(4) 0.0284(19) Uani 1 1 d . . . . .
C101 C 0.6448(5) 1.0119(5) 0.6697(4) 0.036(2) Uani 1 1 d . . . . .
H10A H 0.5907 0.9998 0.6369 0.043 Uiso 1 1 calc R . . . .
H10B H 0.6614 1.0702 0.6882 0.043 Uiso 1 1 calc R . . . .
C102 C 0.6361(5) 0.9910(5) 0.7323(4) 0.0312(19) Uani 1 1 d . . . . .
H10C H 0.6906 0.9979 0.7633 0.037 Uiso 1 1 calc R . . . .
H10D H 0.6129 0.9342 0.7142 0.037 Uiso 1 1 calc R . . . .
C103 C 0.5811(4) 1.0433(4) 0.7765(4) 0.0285(18) Uani 1 1 d . . . . .
H10E H 0.6092 1.0988 0.7996 0.034 Uiso 1 1 calc R . . . .
H10F H 0.5309 1.0433 0.7430 0.034 Uiso 1 1 calc R . . . .
C104 C 0.5559(5) 1.0217(5) 0.8342(4) 0.0314(19) Uani 1 1 d . . . . .
H10G H 0.5244 0.9678 0.8119 0.038 Uiso 1 1 calc R . . . .
H10H H 0.6052 1.0201 0.8678 0.038 Uiso 1 1 calc R . . . .
C105 C 0.5049(5) 1.0808(5) 0.8756(4) 0.034(2) Uani 1 1 d . . . . .
H10I H 0.4602 1.0874 0.8406 0.040 Uiso 1 1 calc R . . . .
H10J H 0.5392 1.1331 0.9017 0.040 Uiso 1 1 calc R . . . .
C106 C 0.4671(5) 1.0608(4) 0.9295(4) 0.0305(19) Uani 1 1 d . . . . .
H10K H 0.4307 1.0096 0.9040 0.037 Uiso 1 1 calc R . . . .
H10L H 0.5110 1.0538 0.9648 0.037 Uiso 1 1 calc R . . . .
C107 C 0.4187(5) 1.1255(4) 0.9689(4) 0.032(2) Uani 1 1 d . . . . .
H10M H 0.4565 1.1753 0.9976 0.038 Uiso 1 1 calc R . . . .
H10N H 0.3788 1.1360 0.9330 0.038 Uiso 1 1 calc R . . . .
C108 C 0.3738(5) 1.1057(5) 1.0181(4) 0.048(2) Uani 1 1 d . . . . .
H10O H 0.3363 1.0563 0.9904 0.072 Uiso 1 1 calc GR . . . .
H10P H 0.3428 1.1495 1.0403 0.072 Uiso 1 1 calc GR . . . .
H10Q H 0.4131 1.0983 1.0557 0.072 Uiso 1 1 calc GR . . . .
C109 C 0.8362(4) 0.7905(4) 0.4145(4) 0.0253(18) Uani 1 1 d . . . . .
C110 C 0.7632(5) 0.8140(4) 0.3912(4) 0.0299(19) Uani 1 1 d . . . . .
H110 H 0.7220 0.8278 0.4186 0.036 Uiso 1 1 calc R . . . .
C111 C 0.7565(5) 0.8154(4) 0.3223(4) 0.0301(19) Uani 1 1 d . . . . .
H111 H 0.7105 0.8304 0.2985 0.036 Uiso 1 1 calc R . . . .
C112 C 0.8241(5) 0.7926(4) 0.2936(4) 0.0287(19) Uani 1 1 d . . . . .
C113 C 0.8406(5) 0.7869(4) 0.2232(3) 0.0305(19) Uani 1 1 d . . . . .
H11A H 0.8741 0.8368 0.2312 0.037 Uiso 1 1 calc R . . . .
H11B H 0.7880 0.7836 0.1911 0.037 Uiso 1 1 calc R . . . .
C114 C 0.8839(5) 0.7165(5) 0.1850(4) 0.036(2) Uani 1 1 d . . . . .
H11C H 0.9299 0.7117 0.2199 0.043 Uiso 1 1 calc R . . . .
H11D H 0.8454 0.6666 0.1656 0.043 Uiso 1 1 calc R . . . .
C115 C 0.9160(5) 0.7259(5) 0.1243(4) 0.035(2) Uani 1 1 d . . . . .
H11E H 0.8694 0.7288 0.0888 0.042 Uiso 1 1 calc R . . . .
H11F H 0.9522 0.7772 0.1438 0.042 Uiso 1 1 calc R . . . .
C116 C 0.9624(5) 0.6593(5) 0.0865(4) 0.035(2) Uani 1 1 d . . . . .
H11G H 0.9248 0.6087 0.0640 0.042 Uiso 1 1 calc R . . . .
H11H H 1.0061 0.6537 0.1229 0.042 Uiso 1 1 calc R . . . .
C117 C 1.0009(5) 0.6703(5) 0.0291(4) 0.035(2) Uani 1 1 d . . . . .
H11I H 0.9575 0.6768 -0.0068 0.042 Uiso 1 1 calc R . . . .
H11J H 1.0394 0.7203 0.0517 0.042 Uiso 1 1 calc R . . . .
C118 C 1.0459(5) 0.6029(5) -0.0091(4) 0.038(2) Uani 1 1 d . . . . .
H11K H 1.0070 0.5533 -0.0336 0.045 Uiso 1 1 calc R . . . .
H11L H 1.0879 0.5948 0.0269 0.045 Uiso 1 1 calc R . . . .
C119 C 1.0873(6) 0.6164(5) -0.0645(4) 0.050(3) Uani 1 1 d . . . . .
H11M H 1.1245 0.6673 -0.0409 0.060 Uiso 1 1 calc R . . . .
H11N H 1.0453 0.6213 -0.1024 0.060 Uiso 1 1 calc R . . . .
C120 C 1.1357(6) 0.5483(5) -0.0991(5) 0.061(3) Uani 1 1 d . . . . .
H12A H 1.1614 0.5593 -0.1341 0.091 Uiso 1 1 calc GR . . . .
H12B H 1.0989 0.4981 -0.1234 0.091 Uiso 1 1 calc GR . . . .
H12C H 1.1780 0.5439 -0.0618 0.091 Uiso 1 1 calc GR . . . .


_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
Br1 C12 1.864(6) . ?
Br2 C16 1.863(7) . ?
S1 C9 1.729(6) . ?
S1 C12 1.703(7) . ?
S2 C13 1.727(7) . ?
S2 C16 1.704(6) . ?
S3 C17 1.730(6) . ?
S3 C20 1.701(7) . ?
S4 C29 1.716(7) . ?
S4 C32 1.680(7) . ?
F1 C3 1.337(7) . ?
F2 C4 1.350(7) . ?
N1 C1 1.358(7) . ?
N1 C8 1.303(8) . ?
N2 C6 1.338(8) . ?
N2 C7 1.315(7) . ?
C1 C2 1.433(9) . ?
C1 C6 1.406(9) . ?
C2 C3 1.371(8) . ?
C2 C9 1.461(9) . ?
C3 C4 1.397(9) . ?
C4 C5 1.358(10) . ?
C5 C6 1.444(8) . ?
C5 C13 1.449(9) . ?
C7 C8 1.428(9) . ?
C7 C17 1.436(9) . ?
C8 C29 1.467(8) . ?
C9 C10 1.368(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.406(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.338(9) . ?
C13 C14 1.368(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.399(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.342(10) . ?
C17 C18 1.391(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.419(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.375(9) . ?
C20 C21 1.487(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.513(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.510(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.501(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.516(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.500(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.521(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.521(9) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.354(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.425(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.360(10) . ?
C32 C33 1.489(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.518(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.515(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.501(10) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.532(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.505(10) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.519(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.484(11) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
Br41 C52 1.865(6) . ?
Br42 C56 1.874(8) . ?
S41 C49 1.720(7) . ?
S41 C52 1.699(7) . ?
S42 C53 1.727(8) . ?
S42 C56 1.702(6) . ?
S43 C57 1.704(7) . ?
S43 C60 1.665(8) . ?
S44 C69 1.683(7) . ?
S44 C72 1.655(7) . ?
F41 C43 1.327(8) . ?
F42 C44 1.324(7) . ?
N41 C41 1.352(8) . ?
N41 C48 1.290(8) . ?
N42 C46 1.340(9) . ?
N42 C47 1.326(8) . ?
C41 C42 1.425(9) . ?
C41 C46 1.419(9) . ?
C42 C43 1.360(9) . ?
C42 C49 1.476(9) . ?
C43 C44 1.411(9) . ?
C44 C45 1.357(9) . ?
C45 C46 1.422(8) . ?
C45 C53 1.467(9) . ?
C47 C48 1.449(9) . ?
C47 C57 1.439(10) . ?
C48 C69 1.452(9) . ?
C49 C50 1.356(10) . ?
C50 H50 0.9500 . ?
C50 C51 1.412(9) . ?
C51 H51 0.9500 . ?
C51 C52 1.355(9) . ?
C53 C54 1.375(9) . ?
C54 H54 0.9500 . ?
C54 C55 1.410(10) . ?
C55 H55 0.9500 . ?
C55 C56 1.327(10) . ?
C57 C58 1.333(9) . ?
C58 H58 0.9500 . ?
C58 C59 1.409(10) . ?
C59 H59 0.9500 . ?
C59 C60 1.346(9) . ?
C60 C61 1.501(9) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.503(9) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.519(9) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.515(9) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.522(9) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.527(9) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.497(10) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.511(9) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.403(10) . ?
C70 H70 0.9500 . ?
C70 C71 1.463(9) . ?
C71 H71 0.9500 . ?
C71 C72 1.354(10) . ?
C72 C73 1.505(9) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.533(10) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.528(9) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.495(10) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.524(9) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.521(10) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.499(9) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.509(11) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
Br81 C92 1.863(7) . ?
Br82 C96 1.848(8) . ?
S81 C89 1.733(7) . ?
S81 C92 1.705(7) . ?
S82 C93 1.720(7) . ?
S82 C96 1.713(7) . ?
S83 C97 1.713(7) . ?
S83 C100 1.694(7) . ?
S84 C109 1.712(7) . ?
S84 C112 1.688(7) . ?
F81 C83 1.336(8) . ?
F82 C84 1.350(7) . ?
N81 C81 1.339(8) . ?
N81 C88 1.295(8) . ?
N82 C86 1.340(9) . ?
N82 C87 1.325(7) . ?
C81 C82 1.397(9) . ?
C81 C86 1.438(9) . ?
C82 C83 1.375(9) . ?
C82 C89 1.465(9) . ?
C83 C84 1.405(10) . ?
C84 C85 1.346(10) . ?
C85 C86 1.440(9) . ?
C85 C93 1.479(9) . ?
C87 C88 1.455(9) . ?
C87 C97 1.438(10) . ?
C88 C109 1.449(9) . ?
C89 C90 1.341(9) . ?
C90 H90 0.9500 . ?
C90 C91 1.430(9) . ?
C91 H91 0.9500 . ?
C91 C92 1.321(9) . ?
C93 C94 1.357(9) . ?
C94 H94 0.9500 . ?
C94 C95 1.391(10) . ?
C95 H95 0.9500 . ?
C95 C96 1.339(10) . ?
C97 C98 1.377(9) . ?
C98 H98 0.9500 . ?
C98 C99 1.397(9) . ?
C99 H99 0.9500 . ?
C99 C100 1.358(9) . ?
C100 C101 1.499(10) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C101 C102 1.508(9) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C102 C103 1.514(9) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C103 C104 1.509(9) . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C104 C105 1.501(10) . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C105 C106 1.519(9) . ?
C106 H10K 0.9900 . ?
C106 H10L 0.9900 . ?
C106 C107 1.514(9) . ?
C107 H10M 0.9900 . ?
C107 H10N 0.9900 . ?
C107 C108 1.500(9) . ?
C108 H10O 0.9800 . ?
C108 H10P 0.9800 . ?
C108 H10Q 0.9800 . ?
C109 C110 1.382(9) . ?
C110 H110 0.9500 . ?
C110 C111 1.415(9) . ?
C111 H111 0.9500 . ?
C111 C112 1.377(10) . ?
C112 C113 1.489(8) . ?
C113 H11A 0.9900 . ?
C113 H11B 0.9900 . ?
C113 C114 1.519(10) . ?
C114 H11C 0.9900 . ?
C114 H11D 0.9900 . ?
C114 C115 1.508(9) . ?
C115 H11E 0.9900 . ?
C115 H11F 0.9900 . ?
C115 C116 1.505(10) . ?
C116 H11G 0.9900 . ?
C116 H11H 0.9900 . ?
C116 C117 1.515(9) . ?
C117 H11I 0.9900 . ?
C117 H11J 0.9900 . ?
C117 C118 1.499(10) . ?
C118 H11K 0.9900 . ?
C118 H11L 0.9900 . ?
C118 C119 1.525(9) . ?
C119 H11M 0.9900 . ?
C119 H11N 0.9900 . ?
C119 C120 1.525(11) . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 S1 C9 91.0(3) . . ?
C16 S2 C13 91.7(3) . . ?
C20 S3 C17 94.2(3) . . ?
C32 S4 C29 92.8(3) . . ?
C8 N1 C1 120.0(6) . . ?
C7 N2 C6 120.0(6) . . ?
N1 C1 C2 117.8(6) . . ?
N1 C1 C6 119.4(6) . . ?
C6 C1 C2 122.6(6) . . ?
C1 C2 C9 123.6(6) . . ?
C3 C2 C1 113.8(6) . . ?
C3 C2 C9 122.5(7) . . ?
F1 C3 C2 121.3(6) . . ?
F1 C3 C4 115.2(6) . . ?
C2 C3 C4 123.4(7) . . ?
F2 C4 C3 113.8(7) . . ?
F2 C4 C5 121.4(6) . . ?
C5 C4 C3 124.9(6) . . ?
C4 C5 C6 113.9(6) . . ?
C4 C5 C13 123.2(6) . . ?
C6 C5 C13 122.9(7) . . ?
N2 C6 C1 119.8(6) . . ?
N2 C6 C5 118.9(6) . . ?
C1 C6 C5 121.3(7) . . ?
N2 C7 C8 120.1(6) . . ?
N2 C7 C17 116.0(6) . . ?
C8 C7 C17 123.8(6) . . ?
N1 C8 C7 119.9(6) . . ?
N1 C8 C29 114.4(6) . . ?
C7 C8 C29 125.6(6) . . ?
C2 C9 S1 122.0(5) . . ?
C10 C9 S1 109.7(5) . . ?
C10 C9 C2 128.2(6) . . ?
C9 C10 H10 122.7 . . ?
C9 C10 C11 114.5(6) . . ?
C11 C10 H10 122.7 . . ?
C10 C11 H11 124.6 . . ?
C12 C11 C10 110.8(7) . . ?
C12 C11 H11 124.6 . . ?
S1 C12 Br1 118.9(4) . . ?
C11 C12 Br1 127.1(6) . . ?
C11 C12 S1 114.0(5) . . ?
C5 C13 S2 122.7(5) . . ?
C14 C13 S2 109.4(5) . . ?
C14 C13 C5 127.9(7) . . ?
C13 C14 H14 122.8 . . ?
C13 C14 C15 114.3(7) . . ?
C15 C14 H14 122.8 . . ?
C14 C15 H15 124.1 . . ?
C16 C15 C14 111.8(6) . . ?
C16 C15 H15 124.1 . . ?
S2 C16 Br2 119.3(4) . . ?
C15 C16 Br2 128.0(5) . . ?
C15 C16 S2 112.7(6) . . ?
C7 C17 S3 120.7(5) . . ?
C18 C17 S3 108.5(5) . . ?
C18 C17 C7 130.0(6) . . ?
C17 C18 H18 123.1 . . ?
C17 C18 C19 113.7(6) . . ?
C19 C18 H18 123.1 . . ?
C18 C19 H19 123.6 . . ?
C20 C19 C18 112.9(6) . . ?
C20 C19 H19 123.6 . . ?
C19 C20 S3 110.5(6) . . ?
C19 C20 C21 126.1(7) . . ?
C21 C20 S3 123.2(5) . . ?
C20 C21 H21A 107.8 . . ?
C20 C21 H21B 107.8 . . ?
C20 C21 C22 118.0(6) . . ?
H21A C21 H21B 107.1 . . ?
C22 C21 H21A 107.8 . . ?
C22 C21 H21B 107.8 . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 C21 111.4(6) . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C22 C23 H23A 108.0 . . ?
C22 C23 H23B 108.0 . . ?
H23A C23 H23B 107.3 . . ?
C24 C23 C22 117.0(6) . . ?
C24 C23 H23A 108.0 . . ?
C24 C23 H23B 108.0 . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C23 C24 C25 111.6(5) . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C24 C25 H25A 108.1 . . ?
C24 C25 H25B 108.1 . . ?
H25A C25 H25B 107.3 . . ?
C26 C25 C24 116.7(6) . . ?
C26 C25 H25A 108.1 . . ?
C26 C25 H25B 108.1 . . ?
C25 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
C25 C26 C27 112.2(6) . . ?
H26A C26 H26B 107.9 . . ?
C27 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
C26 C27 H27A 108.8 . . ?
C26 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
C28 C27 C26 113.6(6) . . ?
C28 C27 H27A 108.8 . . ?
C28 C27 H27B 108.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C8 C29 S4 118.4(5) . . ?
C30 C29 S4 111.0(5) . . ?
C30 C29 C8 129.9(6) . . ?
C29 C30 H30 124.0 . . ?
C29 C30 C31 111.9(7) . . ?
C31 C30 H30 124.0 . . ?
C30 C31 H31 123.6 . . ?
C32 C31 C30 112.9(7) . . ?
C32 C31 H31 123.6 . . ?
C31 C32 S4 111.3(5) . . ?
C31 C32 C33 126.7(7) . . ?
C33 C32 S4 121.9(6) . . ?
C32 C33 H33A 108.8 . . ?
C32 C33 H33B 108.8 . . ?
C32 C33 C34 113.7(5) . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 H33A 108.8 . . ?
C34 C33 H33B 108.8 . . ?
C33 C34 H34A 108.9 . . ?
C33 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
C35 C34 C33 113.3(5) . . ?
C35 C34 H34A 108.9 . . ?
C35 C34 H34B 108.9 . . ?
C34 C35 H35A 108.4 . . ?
C34 C35 H35B 108.4 . . ?
H35A C35 H35B 107.4 . . ?
C36 C35 C34 115.6(6) . . ?
C36 C35 H35A 108.4 . . ?
C36 C35 H35B 108.4 . . ?
C35 C36 H36A 109.1 . . ?
C35 C36 H36B 109.1 . . ?
C35 C36 C37 112.5(6) . . ?
H36A C36 H36B 107.8 . . ?
C37 C36 H36A 109.1 . . ?
C37 C36 H36B 109.1 . . ?
C36 C37 H37A 109.0 . . ?
C36 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
C38 C37 C36 112.7(6) . . ?
C38 C37 H37A 109.0 . . ?
C38 C37 H37B 109.0 . . ?
C37 C38 H38A 109.1 . . ?
C37 C38 H38B 109.1 . . ?
C37 C38 C39 112.7(6) . . ?
H38A C38 H38B 107.8 . . ?
C39 C38 H38A 109.1 . . ?
C39 C38 H38B 109.1 . . ?
C38 C39 H39A 108.9 . . ?
C38 C39 H39B 108.9 . . ?
H39A C39 H39B 107.8 . . ?
C40 C39 C38 113.1(7) . . ?
C40 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C52 S41 C49 90.9(4) . . ?
C56 S42 C53 91.2(4) . . ?
C60 S43 C57 93.8(3) . . ?
C72 S44 C69 95.7(4) . . ?
C48 N41 C41 120.2(6) . . ?
C47 N42 C46 121.7(6) . . ?
N41 C41 C42 117.8(6) . . ?
N41 C41 C46 119.8(7) . . ?
C46 C41 C42 122.3(6) . . ?
C41 C42 C49 122.3(6) . . ?
C43 C42 C41 114.6(6) . . ?
C43 C42 C49 123.0(7) . . ?
F41 C43 C42 121.7(7) . . ?
F41 C43 C44 114.9(6) . . ?
C42 C43 C44 123.4(7) . . ?
F42 C44 C43 114.3(6) . . ?
F42 C44 C45 122.3(6) . . ?
C45 C44 C43 123.3(6) . . ?
C44 C45 C46 115.7(6) . . ?
C44 C45 C53 121.9(6) . . ?
C46 C45 C53 122.4(7) . . ?
N42 C46 C41 119.0(6) . . ?
N42 C46 C45 120.3(6) . . ?
C41 C46 C45 120.6(7) . . ?
N42 C47 C48 117.7(7) . . ?
N42 C47 C57 116.2(6) . . ?
C57 C47 C48 126.1(6) . . ?
N41 C48 C47 121.5(6) . . ?
N41 C48 C69 115.1(6) . . ?
C47 C48 C69 123.5(7) . . ?
C42 C49 S41 122.8(6) . . ?
C50 C49 S41 110.5(5) . . ?
C50 C49 C42 126.6(6) . . ?
C49 C50 H50 122.7 . . ?
C49 C50 C51 114.6(6) . . ?
C51 C50 H50 122.7 . . ?
C50 C51 H51 125.1 . . ?
C52 C51 C50 109.8(7) . . ?
C52 C51 H51 125.1 . . ?
S41 C52 Br41 119.7(4) . . ?
C51 C52 Br41 126.2(6) . . ?
C51 C52 S41 114.1(5) . . ?
C45 C53 S42 122.6(5) . . ?
C54 C53 S42 109.4(6) . . ?
C54 C53 C45 128.0(7) . . ?
C53 C54 H54 122.9 . . ?
C53 C54 C55 114.2(7) . . ?
C55 C54 H54 122.9 . . ?
C54 C55 H55 124.4 . . ?
C56 C55 C54 111.1(7) . . ?
C56 C55 H55 124.4 . . ?
S42 C56 Br42 118.3(5) . . ?
C55 C56 Br42 127.6(5) . . ?
C55 C56 S42 114.1(6) . . ?
C47 C57 S43 119.3(5) . . ?
C58 C57 S43 110.0(6) . . ?
C58 C57 C47 130.5(7) . . ?
C57 C58 H58 123.9 . . ?
C57 C58 C59 112.2(7) . . ?
C59 C58 H58 123.9 . . ?
C58 C59 H59 123.0 . . ?
C60 C59 C58 113.9(7) . . ?
C60 C59 H59 123.0 . . ?
C59 C60 S43 109.7(6) . . ?
C59 C60 C61 126.8(7) . . ?
C61 C60 S43 123.5(5) . . ?
C60 C61 H61A 108.1 . . ?
C60 C61 H61B 108.1 . . ?
C60 C61 C62 116.6(6) . . ?
H61A C61 H61B 107.3 . . ?
C62 C61 H61A 108.1 . . ?
C62 C61 H61B 108.1 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 C63 110.7(6) . . ?
H62A C62 H62B 108.1 . . ?
C63 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
C62 C63 H63A 108.4 . . ?
C62 C63 H63B 108.4 . . ?
H63A C63 H63B 107.4 . . ?
C64 C63 C62 115.7(6) . . ?
C64 C63 H63A 108.4 . . ?
C64 C63 H63B 108.4 . . ?
C63 C64 H64A 109.4 . . ?
C63 C64 H64B 109.4 . . ?
C63 C64 C65 111.0(6) . . ?
H64A C64 H64B 108.0 . . ?
C65 C64 H64A 109.4 . . ?
C65 C64 H64B 109.4 . . ?
C64 C65 H65A 108.2 . . ?
C64 C65 H65B 108.2 . . ?
C64 C65 C66 116.2(6) . . ?
H65A C65 H65B 107.4 . . ?
C66 C65 H65A 108.2 . . ?
C66 C65 H65B 108.2 . . ?
C65 C66 H66A 109.3 . . ?
C65 C66 H66B 109.3 . . ?
H66A C66 H66B 107.9 . . ?
C67 C66 C65 111.7(6) . . ?
C67 C66 H66A 109.3 . . ?
C67 C66 H66B 109.3 . . ?
C66 C67 H67A 108.8 . . ?
C66 C67 H67B 108.8 . . ?
C66 C67 C68 113.9(6) . . ?
H67A C67 H67B 107.7 . . ?
C68 C67 H67A 108.8 . . ?
C68 C67 H67B 108.8 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C48 C69 S44 119.4(6) . . ?
C70 C69 S44 111.2(5) . . ?
C70 C69 C48 127.8(7) . . ?
C69 C70 H70 126.3 . . ?
C69 C70 C71 107.4(7) . . ?
C71 C70 H70 126.3 . . ?
C70 C71 H71 122.1 . . ?
C72 C71 C70 115.8(7) . . ?
C72 C71 H71 122.1 . . ?
C71 C72 S44 109.4(6) . . ?
C71 C72 C73 126.4(7) . . ?
C73 C72 S44 124.0(6) . . ?
C72 C73 H73A 108.7 . . ?
C72 C73 H73B 108.7 . . ?
C72 C73 C74 114.0(6) . . ?
H73A C73 H73B 107.6 . . ?
C74 C73 H73A 108.7 . . ?
C74 C73 H73B 108.7 . . ?
C73 C74 H74A 109.2 . . ?
C73 C74 H74B 109.2 . . ?
H74A C74 H74B 107.9 . . ?
C75 C74 C73 112.2(6) . . ?
C75 C74 H74A 109.2 . . ?
C75 C74 H74B 109.2 . . ?
C74 C75 H75A 108.7 . . ?
C74 C75 H75B 108.7 . . ?
H75A C75 H75B 107.6 . . ?
C76 C75 C74 114.1(6) . . ?
C76 C75 H75A 108.7 . . ?
C76 C75 H75B 108.7 . . ?
C75 C76 H76A 109.0 . . ?
C75 C76 H76B 109.0 . . ?
C75 C76 C77 113.0(6) . . ?
H76A C76 H76B 107.8 . . ?
C77 C76 H76A 109.0 . . ?
C77 C76 H76B 109.0 . . ?
C76 C77 H77A 108.8 . . ?
C76 C77 H77B 108.8 . . ?
H77A C77 H77B 107.7 . . ?
C78 C77 C76 113.6(6) . . ?
C78 C77 H77A 108.8 . . ?
C78 C77 H77B 108.8 . . ?
C77 C78 H78A 108.7 . . ?
C77 C78 H78B 108.7 . . ?
H78A C78 H78B 107.6 . . ?
C79 C78 C77 114.4(6) . . ?
C79 C78 H78A 108.7 . . ?
C79 C78 H78B 108.7 . . ?
C78 C79 H79A 109.0 . . ?
C78 C79 H79B 109.0 . . ?
C78 C79 C80 113.1(6) . . ?
H79A C79 H79B 107.8 . . ?
C80 C79 H79A 109.0 . . ?
C80 C79 H79B 109.0 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C92 S81 C89 90.8(3) . . ?
C96 S82 C93 91.1(4) . . ?
C100 S83 C97 92.7(4) . . ?
C112 S84 C109 93.6(3) . . ?
C88 N81 C81 121.3(6) . . ?
C87 N82 C86 120.6(6) . . ?
N81 C81 C82 120.1(6) . . ?
N81 C81 C86 118.4(6) . . ?
C82 C81 C86 121.5(6) . . ?
C81 C82 C89 124.3(6) . . ?
C83 C82 C81 115.7(7) . . ?
C83 C82 C89 120.0(7) . . ?
F81 C83 C82 122.3(7) . . ?
F81 C83 C84 115.0(6) . . ?
C82 C83 C84 122.7(7) . . ?
F82 C84 C83 113.8(7) . . ?
C85 C84 F82 121.7(7) . . ?
C85 C84 C83 124.5(6) . . ?
C84 C85 C86 114.6(6) . . ?
C84 C85 C93 122.8(6) . . ?
C86 C85 C93 122.6(7) . . ?
N82 C86 C81 120.0(6) . . ?
N82 C86 C85 119.0(6) . . ?
C81 C86 C85 121.0(7) . . ?
N82 C87 C88 118.3(7) . . ?
N82 C87 C97 115.9(6) . . ?
C97 C87 C88 125.6(6) . . ?
N81 C88 C87 120.6(6) . . ?
N81 C88 C109 116.0(6) . . ?
C109 C88 C87 123.3(7) . . ?
C82 C89 S81 121.3(6) . . ?
C90 C89 S81 110.2(5) . . ?
C90 C89 C82 128.6(6) . . ?
C89 C90 H90 122.9 . . ?
C89 C90 C91 114.3(6) . . ?
C91 C90 H90 122.9 . . ?
C90 C91 H91 124.6 . . ?
C92 C91 C90 110.7(7) . . ?
C92 C91 H91 124.6 . . ?
S81 C92 Br81 119.6(4) . . ?
C91 C92 Br81 126.4(6) . . ?
C91 C92 S81 114.0(5) . . ?
C85 C93 S82 122.0(5) . . ?
C94 C93 S82 110.5(5) . . ?
C94 C93 C85 127.5(7) . . ?
C93 C94 H94 123.1 . . ?
C93 C94 C95 113.7(7) . . ?
C95 C94 H94 123.1 . . ?
C94 C95 H95 123.7 . . ?
C96 C95 C94 112.5(7) . . ?
C96 C95 H95 123.7 . . ?
S82 C96 Br82 119.3(5) . . ?
C95 C96 Br82 128.5(6) . . ?
C95 C96 S82 112.2(6) . . ?
C87 C97 S83 119.4(5) . . ?
C98 C97 S83 110.5(5) . . ?
C98 C97 C87 129.8(6) . . ?
C97 C98 H98 124.0 . . ?
C97 C98 C99 112.0(6) . . ?
C99 C98 H98 124.0 . . ?
C98 C99 H99 123.0 . . ?
C100 C99 C98 114.0(7) . . ?
C100 C99 H99 123.0 . . ?
C99 C100 S83 110.7(6) . . ?
C99 C100 C101 127.9(7) . . ?
C101 C100 S83 121.4(5) . . ?
C100 C101 H10A 108.4 . . ?
C100 C101 H10B 108.4 . . ?
C100 C101 C102 115.4(6) . . ?
H10A C101 H10B 107.5 . . ?
C102 C101 H10A 108.4 . . ?
C102 C101 H10B 108.4 . . ?
C101 C102 H10C 109.4 . . ?
C101 C102 H10D 109.4 . . ?
C101 C102 C103 111.2(6) . . ?
H10C C102 H10D 108.0 . . ?
C103 C102 H10C 109.4 . . ?
C103 C102 H10D 109.4 . . ?
C102 C103 H10E 107.9 . . ?
C102 C103 H10F 107.9 . . ?
H10E C103 H10F 107.2 . . ?
C104 C103 C102 117.6(6) . . ?
C104 C103 H10E 107.9 . . ?
C104 C103 H10F 107.9 . . ?
C103 C104 H10G 109.3 . . ?
C103 C104 H10H 109.3 . . ?
H10G C104 H10H 108.0 . . ?
C105 C104 C103 111.6(6) . . ?
C105 C104 H10G 109.3 . . ?
C105 C104 H10H 109.3 . . ?
C104 C105 H10I 108.1 . . ?
C104 C105 H10J 108.1 . . ?
C104 C105 C106 116.9(6) . . ?
H10I C105 H10J 107.3 . . ?
C106 C105 H10I 108.1 . . ?
C106 C105 H10J 108.1 . . ?
C105 C106 H10K 109.2 . . ?
C105 C106 H10L 109.2 . . ?
H10K C106 H10L 107.9 . . ?
C107 C106 C105 112.0(6) . . ?
C107 C106 H10K 109.2 . . ?
C107 C106 H10L 109.2 . . ?
C106 C107 H10M 108.7 . . ?
C106 C107 H10N 108.7 . . ?
H10M C107 H10N 107.6 . . ?
C108 C107 C106 114.4(6) . . ?
C108 C107 H10M 108.7 . . ?
C108 C107 H10N 108.7 . . ?
C107 C108 H10O 109.5 . . ?
C107 C108 H10P 109.5 . . ?
C107 C108 H10Q 109.5 . . ?
H10O C108 H10P 109.5 . . ?
H10O C108 H10Q 109.5 . . ?
H10P C108 H10Q 109.5 . . ?
C88 C109 S84 117.4(5) . . ?
C110 C109 S84 109.9(5) . . ?
C110 C109 C88 132.0(6) . . ?
C109 C110 H110 123.6 . . ?
C109 C110 C111 112.8(7) . . ?
C111 C110 H110 123.6 . . ?
C110 C111 H111 123.7 . . ?
C112 C111 C110 112.6(7) . . ?
C112 C111 H111 123.7 . . ?
C111 C112 S84 111.0(5) . . ?
C111 C112 C113 128.9(6) . . ?
C113 C112 S84 120.1(6) . . ?
C112 C113 H11A 108.4 . . ?
C112 C113 H11B 108.4 . . ?
C112 C113 C114 115.4(6) . . ?
H11A C113 H11B 107.5 . . ?
C114 C113 H11A 108.4 . . ?
C114 C113 H11B 108.4 . . ?
C113 C114 H11C 109.3 . . ?
C113 C114 H11D 109.3 . . ?
H11C C114 H11D 108.0 . . ?
C115 C114 C113 111.6(6) . . ?
C115 C114 H11C 109.3 . . ?
C115 C114 H11D 109.3 . . ?
C114 C115 H11E 108.8 . . ?
C114 C115 H11F 108.8 . . ?
H11E C115 H11F 107.7 . . ?
C116 C115 C114 113.8(6) . . ?
C116 C115 H11E 108.8 . . ?
C116 C115 H11F 108.8 . . ?
C115 C116 H11G 108.5 . . ?
C115 C116 H11H 108.5 . . ?
C115 C116 C117 115.1(6) . . ?
H11G C116 H11H 107.5 . . ?
C117 C116 H11G 108.5 . . ?
C117 C116 H11H 108.5 . . ?
C116 C117 H11I 108.6 . . ?
C116 C117 H11J 108.6 . . ?
H11I C117 H11J 107.6 . . ?
C118 C117 C116 114.7(6) . . ?
C118 C117 H11I 108.6 . . ?
C118 C117 H11J 108.6 . . ?
C117 C118 H11K 108.7 . . ?
C117 C118 H11L 108.7 . . ?
C117 C118 C119 114.1(6) . . ?
H11K C118 H11L 107.6 . . ?
C119 C118 H11K 108.7 . . ?
C119 C118 H11L 108.7 . . ?
C118 C119 H11M 109.2 . . ?
C118 C119 H11N 109.2 . . ?
C118 C119 C120 112.0(7) . . ?
H11M C119 H11N 107.9 . . ?
C120 C119 H11M 109.2 . . ?
C120 C119 H11N 109.2 . . ?
C119 C120 H12A 109.5 . . ?
C119 C120 H12B 109.5 . . ?
C119 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C10 H10 F1 0.95 2.23 2.784(7) 116.4 .
C11 H11 F1 0.95 2.54 3.090(8) 117.2 2_666
C14 H14 F2 0.95 2.19 2.771(9) 118.7 .
C30 H30 S84 0.95 2.88 3.511(8) 124.5 1_455
C50 H50 F41 0.95 2.19 2.772(8) 118.7 .
C50 H50 F81 0.95 2.61 3.149(9) 116.6 2_766
C51 H51 F81 0.95 2.53 3.098(8) 118.1 2_766
C54 H54 F42 0.95 2.18 2.765(9) 118.4 .
C90 H90 F81 0.95 2.23 2.760(8) 114.6 .
C91 H91 F41 0.95 2.54 3.100(8) 117.8 2_766
C94 H94 F82 0.95 2.24 2.793(9) 116.3 .

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 0 1 0.0258 0.0012 0.0020 0.9944 -0.0116 0.0348 0.0100
0 1 0 0.0250 -0.0005 0.9972 -0.0030 0.0153 0.0307 -0.0247
0 -1 0 0.0180 0.0005 -0.9972 0.0030 -0.0153 -0.0307 0.0247
0 0 -1 0.0198 -0.0012 -0.0020 -0.9944 0.0116 -0.0348 -0.0100
-1 0 0 0.2216 -0.9968 -0.0017 0.0025 -0.0316 -0.0128 -0.0264
0 -1 1 0.0219 0.0018 -0.9951 0.9974 -0.0269 0.0041 0.0347
0 1 -1 0.0329 -0.0018 0.9951 -0.9974 0.0269 -0.0041 -0.0347
1 0 0 0.2136 0.9968 0.0017 -0.0025 0.0316 0.0128 0.0264

_olex2_submission_special_instructions 'No special instructions were received'
