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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1050921'
_audit_update_record             
;
2015-02-23 deposited with the CCDC.
2015-06-12 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   24.1082(9)
_cell_length_b                   18.1370(7)
_cell_length_c                   16.7624(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.002(4)
_cell_angle_gamma                90
_cell_volume                     7045.4(5)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            8

# Given Formula = C41 H46 N4 S2 
# Dc =      1.24 Fooo =   2816.00 Mu =      1.87 M =    658.98
# Found Formula = C41 H46 N4 S2 
# Dc =      1.24 FOOO =   2816.00 Mu =      1.87 M =    658.97

_chemical_formula_sum            'C41 H46 N4 S2'
_chemical_formula_moiety         'C41 H46 N4 S2'
_chemical_compound_source        'University of Manchester'
_chemical_formula_weight         658.97


_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    4470
_cell_measurement_theta_min      3.2960
_cell_measurement_theta_max      27.4560

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_max          0.5

_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2816
_exptl_absorpt_coefficient_mu    0.187

# Sheldrick geometric approximatio 1.00 1.00 
_exptl_absorpt_correction_T_min  0.81391
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -92.00  -39.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.3942  178.0000   60.0000 53

#__ type_ start__ end____ width___ exp.time_
  2 omega -107.00   58.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.3942    0.0000    0.0000 165

#__ type_ start__ end____ width___ exp.time_
  3 omega   56.00   95.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -       25.8629  178.0000 -180.0000 39

;

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'CrysAlisPro, Agilent Technologies (2013)'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies (2013)'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies (2013)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'Ortep3 v. 2.02 (LJ Farrugia, 1997)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150(1)
_diffrn_reflns_number            14311
_reflns_number_total             7830
_diffrn_reflns_av_R_equivalents  0.031
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 7830 
# Theoretical number of reflections is about 17950 


_diffrn_reflns_theta_min         3.107
_diffrn_reflns_theta_max         28.552
_diffrn_measured_fraction_theta_max 0.872

_diffrn_reflns_theta_full        26.353
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_reflns_limit_h_min              -30
_reflns_limit_h_max              30
_reflns_limit_k_min              0
_reflns_limit_k_max              24
_reflns_limit_l_min              0
_reflns_limit_l_max              21

_oxford_diffrn_Wilson_B_factor   2.66
_oxford_diffrn_Wilson_scale      0.47

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.58
_refine_diff_density_max         0.54


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         7816
_refine_ls_number_restraints     40
_refine_ls_number_parameters     470
_oxford_refine_ls_R_factor_ref   0.0855
_refine_ls_wR_factor_ref         0.1513
_refine_ls_goodness_of_fit_ref   0.9999
_refine_ls_shift/su_max          0.0017657
_refine_ls_shift/su_mean         0.0000847


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        7816
_refine_ls_R_factor_all          0.0855
_refine_ls_wR_factor_all         0.1513

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5781
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_gt          0.1366

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² +18.72P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
N1 N 0.83465(11) 0.79608(14) 0.49302(15) 0.0422 1.0000 Uani . . . . . .
N2 N 0.79384(9) 0.81729(13) 0.61245(13) 0.0320 1.0000 Uani . . . . . .
N3 N 0.58705(11) 0.80012(14) 1.20790(14) 0.0402 1.0000 Uani . . . . . .
N4 N 0.62939(9) 0.82904(12) 1.09111(13) 0.0317 1.0000 Uani . . . . . .
S1 S 0.84583(3) 0.77411(5) 0.58907(5) 0.0419 1.0000 Uani . . . . . .
S2 S 0.64826(3) 0.80023(5) 1.18587(4) 0.0423 1.0000 Uani . . . . . .
C1 C 0.76386(11) 0.85225(14) 0.54296(16) 0.0278 1.0000 Uani . . . . . .
C2 C 0.78798(12) 0.84040(15) 0.47425(17) 0.0332 1.0000 Uani . . . . . .
C3 C 0.76330(13) 0.87409(17) 0.39676(18) 0.0411 1.0000 Uani . . . . . .
C4 C 0.71719(13) 0.91886(16) 0.38951(17) 0.0371 1.0000 Uani . . . . . .
C5 C 0.69322(11) 0.93091(15) 0.45681(16) 0.0308 1.0000 Uani . . . . . .
C6 C 0.71442(11) 0.89893(13) 0.53382(15) 0.0264 1.0000 Uani . . . . . .
C7 C 0.68632(10) 0.91102(14) 0.60136(15) 0.0254 1.0000 Uani . . . . . .
C8 C 0.65689(11) 0.97684(14) 0.60534(15) 0.0277 1.0000 Uani . . . . . .
C9 C 0.62804(10) 0.98802(13) 0.66554(15) 0.0255 1.0000 Uani . . . . . .
C10 C 0.62890(10) 0.93275(13) 0.72334(14) 0.0238 1.0000 Uani . . . . . .
C11 C 0.65961(10) 0.86754(13) 0.72155(15) 0.0245 1.0000 Uani . . . . . .
C12 C 0.68780(10) 0.85622(14) 0.66117(15) 0.0259 1.0000 Uani . . . . . .
C13 C 0.60170(10) 0.92746(13) 0.79181(14) 0.0226 1.0000 Uani . . . . . .
C14 C 0.56611(10) 0.97599(13) 0.81861(15) 0.0258 1.0000 Uani . . . . . .
C15 C 0.54522(10) 0.95526(14) 0.88449(15) 0.0268 1.0000 Uani . . . . . .
C16 C 0.56051(10) 0.88816(14) 0.92547(15) 0.0249 1.0000 Uani . . . . . .
C17 C 0.59720(10) 0.84047(13) 0.89871(15) 0.0251 1.0000 Uani . . . . . .
C18 C 0.61682(10) 0.85944(13) 0.83138(14) 0.0234 1.0000 Uani . . . . . .
C19 C 0.65599(10) 0.81592(13) 0.79150(15) 0.0249 1.0000 Uani . . . . . .
C20 C 0.53640(10) 0.86818(13) 0.99491(15) 0.0248 1.0000 Uani . . . . . .
C21 C 0.47922(11) 0.87578(14) 0.98977(16) 0.0291 1.0000 Uani . . . . . .
C22 C 0.45516(11) 0.85722(15) 1.05552(17) 0.0328 1.0000 Uani . . . . . .
C23 C 0.48767(12) 0.83162(15) 1.12912(17) 0.0353 1.0000 Uani . . . . . .
C24 C 0.54755(12) 0.82341(14) 1.13897(16) 0.0307 1.0000 Uani . . . . . .
C25 C 0.57186(11) 0.84010(13) 1.07187(15) 0.0267 1.0000 Uani . . . . . .
C26 C 0.71609(11) 0.80384(14) 0.85308(15) 0.0278 1.0000 Uani . . . . . .
C27 C 0.74316(11) 0.87044(15) 0.90338(17) 0.0329 1.0000 Uani . . . . . .
C28 C 0.80430(11) 0.85512(16) 0.95622(17) 0.0366 1.0000 Uani . . . . . .
C29 C 0.83003(12) 0.91589(18) 1.01768(17) 0.0403 1.0000 Uani . . . . . .
C30 C 0.80251(12) 0.92363(16) 1.08840(17) 0.0371 1.0000 Uani . . . . . .
C31 C 0.83539(13) 0.97543(17) 1.15572(17) 0.0417 1.0000 Uani . . . . . .
C32 C 0.81283(15) 0.9785(2) 1.23143(19) 0.0528 1.0000 Uani . . . . . .
C33 C 0.84765(19) 1.0298(2) 1.2979(2) 0.0749 1.0000 Uani . . . . . .
C34 C 0.63050(11) 0.74011(14) 0.75960(16) 0.0294 1.0000 Uani . . . . . .
C35 C 0.57390(13) 0.74018(15) 0.69192(18) 0.0393 1.0000 Uani . . . . . .
C36 C 0.54946(14) 0.66251(18) 0.6754(2) 0.0527 1.0000 Uani D . . . . .
C370 C 0.5005(3) 0.6547(10) 0.5960(4) 0.0573 0.598(8) Uani D U P . . .
C371 C 0.4880(4) 0.6594(13) 0.6184(7) 0.0582 0.402(8) Uani D U P . . .
C380 C 0.5200(3) 0.6495(4) 0.5196(3) 0.0532 0.598(8) Uani D U P . . .
C381 C 0.4844(5) 0.6721(5) 0.5293(6) 0.0568 0.402(8) Uani D U P . . .
C390 C 0.4705(2) 0.6363(3) 0.4415(3) 0.0502 0.598(8) Uani D U P . . .
C391 C 0.5065(5) 0.6058(6) 0.4918(7) 0.0829 0.402(8) Uani D U P . . .
C400 C 0.4916(3) 0.6316(5) 0.3628(4) 0.0565 0.598(8) Uani D U P . . .
C401 C 0.5095(6) 0.6253(8) 0.4037(7) 0.0707 0.402(8) Uani D U P . . .
C410 C 0.5363(11) 0.5669(12) 0.3715(11) 0.0974 0.598(8) Uani D U P . . .
C411 C 0.526(2) 0.563(2) 0.3496(18) 0.1170 0.402(8) Uani D U P . . .
H31 H 0.7786 0.8656 0.3510 0.0493 1.0000 Uiso R . . . . .
H41 H 0.7005 0.9428 0.3381 0.0445 1.0000 Uiso R . . . . .
H51 H 0.6608 0.9627 0.4483 0.0370 1.0000 Uiso R . . . . .
H81 H 0.6566 1.0147 0.5660 0.0332 1.0000 Uiso R . . . . .
H91 H 0.6080 1.0328 0.6672 0.0306 1.0000 Uiso R . . . . .
H121 H 0.7081 0.8115 0.6601 0.0311 1.0000 Uiso R . . . . .
H141 H 0.5563 1.0225 0.7924 0.0310 1.0000 Uiso R . . . . .
H151 H 0.5199 0.9875 0.9022 0.0322 1.0000 Uiso R . . . . .
H171 H 0.6086 0.7951 0.9267 0.0301 1.0000 Uiso R . . . . .
H211 H 0.4542 0.8944 0.9397 0.0349 1.0000 Uiso R . . . . .
H221 H 0.4148 0.8630 1.0474 0.0393 1.0000 Uiso R . . . . .
H231 H 0.4710 0.8196 1.1726 0.0423 1.0000 Uiso R . . . . .
H261 H 0.7415 0.7877 0.8222 0.0333 1.0000 Uiso R . . . . .
H262 H 0.7125 0.7663 0.8908 0.0333 1.0000 Uiso R . . . . .
H271 H 0.7442 0.9098 0.8665 0.0395 1.0000 Uiso R . . . . .
H272 H 0.7202 0.8842 0.9388 0.0395 1.0000 Uiso R . . . . .
H281 H 0.8282 0.8487 0.9202 0.0440 1.0000 Uiso R . . . . .
H282 H 0.8039 0.8109 0.9864 0.0440 1.0000 Uiso R . . . . .
H291 H 0.8699 0.9057 1.0407 0.0484 1.0000 Uiso R . . . . .
H292 H 0.8257 0.9613 0.9884 0.0484 1.0000 Uiso R . . . . .
H301 H 0.8010 0.8764 1.1122 0.0445 1.0000 Uiso R . . . . .
H302 H 0.7644 0.9420 1.0668 0.0445 1.0000 Uiso R . . . . .
H311 H 0.8745 0.9598 1.1729 0.0500 1.0000 Uiso R . . . . .
H312 H 0.8334 1.0236 1.1329 0.0500 1.0000 Uiso R . . . . .
H321 H 0.8142 0.9303 1.2541 0.0634 1.0000 Uiso R . . . . .
H322 H 0.7740 0.9953 1.2149 0.0634 1.0000 Uiso R . . . . .
H331 H 0.8319 1.0298 1.3439 0.0898 1.0000 Uiso R . . . . .
H332 H 0.8865 1.0133 1.3153 0.0898 1.0000 Uiso R . . . . .
H333 H 0.8464 1.0783 1.2761 0.0898 1.0000 Uiso R . . . . .
H341 H 0.6581 0.7150 0.7387 0.0353 1.0000 Uiso R . . . . .
H342 H 0.6246 0.7137 0.8055 0.0353 1.0000 Uiso R . . . . .
H351 H 0.5470 0.7705 0.7087 0.0472 1.0000 Uiso R . . . . .
H352 H 0.5802 0.7594 0.6424 0.0472 1.0000 Uiso R . . . . .
H361 H 0.5798 0.6304 0.6719 0.0633 1.0000 Uiso R . . . . .
H362 H 0.5354 0.6482 0.7208 0.0633 1.0000 Uiso R . . . . .
H3701 H 0.4760 0.6964 0.5912 0.0688 0.5977 Uiso R . . . . .
H3702 H 0.4794 0.6112 0.6002 0.0688 0.5977 Uiso R . . . . .
H3711 H 0.4657 0.6962 0.6357 0.0699 0.4023 Uiso R . . . . .
H3712 H 0.4724 0.6122 0.6236 0.0699 0.4023 Uiso R . . . . .
H3801 H 0.5386 0.6944 0.5130 0.0638 0.5977 Uiso R . . . . .
H3802 H 0.5466 0.6099 0.5257 0.0638 0.5977 Uiso R . . . . .
H3811 H 0.5069 0.7140 0.5249 0.0682 0.4023 Uiso R . . . . .
H3812 H 0.4452 0.6808 0.4997 0.0682 0.4023 Uiso R . . . . .
H3901 H 0.4438 0.6759 0.4352 0.0602 0.5977 Uiso R . . . . .
H3902 H 0.4519 0.5914 0.4477 0.0602 0.5977 Uiso R . . . . .
H3911 H 0.5439 0.5930 0.5252 0.0995 0.4023 Uiso R . . . . .
H3912 H 0.4811 0.5653 0.4892 0.0995 0.4023 Uiso R . . . . .
H4001 H 0.5094 0.6768 0.3554 0.0678 0.5977 Uiso R . . . . .
H4002 H 0.4596 0.6226 0.3161 0.0678 0.5977 Uiso R . . . . .
H4011 H 0.5372 0.6635 0.4090 0.0850 0.4023 Uiso R . . . . .
H4012 H 0.4725 0.6431 0.3740 0.0850 0.4023 Uiso R . . . . .
H4101 H 0.5491 0.5644 0.3227 0.1166 0.5977 Uiso R . . . . .
H4102 H 0.5684 0.5757 0.4181 0.1166 0.5977 Uiso R . . . . .
H4103 H 0.5186 0.5215 0.3788 0.1166 0.5977 Uiso R . . . . .
H4111 H 0.5266 0.5827 0.2971 0.1400 0.4023 Uiso R . . . . .
H4112 H 0.5636 0.5447 0.3770 0.1400 0.4023 Uiso R . . . . .
H4113 H 0.4990 0.5244 0.3420 0.1400 0.4023 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.523(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 . S1 . 1.608(3) yes
N1 . C2 . 1.348(4) yes
N2 . S1 . 1.615(2) yes
N2 . C1 . 1.348(3) yes
N3 . S2 . 1.617(3) yes
N3 . C24 . 1.347(3) yes
N4 . S2 . 1.614(2) yes
N4 . C25 . 1.350(3) yes
C1 . C2 . 1.442(4) yes
C1 . C6 . 1.435(4) yes
C2 . C3 . 1.410(4) yes
C3 . C4 . 1.355(4) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.419(4) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.378(3) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.487(3) yes
C7 . C8 . 1.400(3) yes
C7 . C12 . 1.405(3) yes
C8 . C9 . 1.389(3) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.390(3) yes
C9 . H91 . 0.950 no
C10 . C11 . 1.400(3) yes
C10 . C13 . 1.474(3) yes
C11 . C12 . 1.381(3) yes
C11 . C19 . 1.522(3) yes
C12 . H121 . 0.950 no
C13 . C14 . 1.387(3) yes
C13 . C18 . 1.401(3) yes
C14 . C15 . 1.386(3) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.396(3) yes
C15 . H151 . 0.950 no
C16 . C17 . 1.397(3) yes
C16 . C20 . 1.482(3) yes
C17 . C18 . 1.382(3) yes
C17 . H171 . 0.950 no
C18 . C19 . 1.520(3) yes
C19 . C26 . 1.545(3) yes
C19 . C34 . 1.540(3) yes
C20 . C21 . 1.364(3) yes
C20 . C25 . 1.431(3) yes
C21 . C22 . 1.420(4) yes
C21 . H211 . 0.950 no
C22 . C23 . 1.349(4) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.415(4) yes
C23 . H231 . 0.950 no
C24 . C25 . 1.437(3) yes
C26 . C27 . 1.514(4) yes
C26 . H261 . 0.950 no
C26 . H262 . 0.950 no
C27 . C28 . 1.521(4) yes
C27 . H271 . 0.950 no
C27 . H272 . 0.950 no
C28 . C29 . 1.519(4) yes
C28 . H281 . 0.950 no
C28 . H282 . 0.950 no
C29 . C30 . 1.516(4) yes
C29 . H291 . 0.950 no
C29 . H292 . 0.950 no
C30 . C31 . 1.514(4) yes
C30 . H301 . 0.950 no
C30 . H302 . 0.950 no
C31 . C32 . 1.513(4) yes
C31 . H311 . 0.950 no
C31 . H312 . 0.950 no
C32 . C33 . 1.514(5) yes
C32 . H321 . 0.950 no
C32 . H322 . 0.950 no
C33 . H331 . 0.950 no
C33 . H332 . 0.950 no
C33 . H333 . 0.950 no
C34 . C35 . 1.515(4) yes
C34 . H341 . 0.950 no
C34 . H342 . 0.950 no
C35 . C36 . 1.523(4) yes
C35 . H351 . 0.950 no
C35 . H352 . 0.950 no
C36 . C370 . 1.523(7) yes
C36 . C371 . 1.527(9) yes
C36 . H361 . 0.950 no
C36 . H362 . 0.950 no
C370 . C380 . 1.484(7) yes
C370 . H3701 . 0.950 no
C370 . H3702 . 0.950 no
C370 . H3712 . 1.201 no
C371 . C381 . 1.490(9) yes
C371 . H3711 . 0.950 no
C371 . H3712 . 0.950 no
C380 . C390 . 1.526(6) yes
C380 . H3801 . 0.950 no
C380 . H3802 . 0.950 no
C381 . C391 . 1.521(8) yes
C381 . H3811 . 0.950 no
C381 . H3812 . 0.950 no
C390 . C400 . 1.540(7) yes
C390 . H3901 . 0.950 no
C390 . H3902 . 0.950 no
C391 . C401 . 1.538(9) yes
C391 . H3911 . 0.950 no
C391 . H3912 . 0.950 no
C400 . C410 . 1.574(9) yes
C400 . H4001 . 0.950 no
C400 . H4002 . 0.950 no
C401 . C411 . 1.568(10) yes
C401 . H4011 . 0.950 no
C401 . H4012 . 0.950 no
C410 . H4101 . 0.950 no
C410 . H4102 . 0.950 no
C410 . H4103 . 0.950 no
C411 . H4111 . 0.950 no
C411 . H4112 . 0.950 no
C411 . H4113 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 . N1 . C2 . 106.28(19) yes
S1 . N2 . C1 . 106.60(18) yes
S2 . N3 . C24 . 106.13(18) yes
S2 . N4 . C25 . 105.99(18) yes
N2 . S1 . N1 . 101.29(12) yes
N3 . S2 . N4 . 101.41(12) yes
N2 . C1 . C2 . 112.4(2) yes
N2 . C1 . C6 . 127.0(2) yes
C2 . C1 . C6 . 120.6(2) yes
C1 . C2 . N1 . 113.4(2) yes
C1 . C2 . C3 . 120.7(2) yes
N1 . C2 . C3 . 125.9(3) yes
C2 . C3 . C4 . 118.0(3) yes
C2 . C3 . H31 . 121.0 no
C4 . C3 . H31 . 121.0 no
C3 . C4 . C5 . 121.7(3) yes
C3 . C4 . H41 . 119.2 no
C5 . C4 . H41 . 119.2 no
C4 . C5 . C6 . 123.5(3) yes
C4 . C5 . H51 . 118.2 no
C6 . C5 . H51 . 118.2 no
C1 . C6 . C5 . 115.5(2) yes
C1 . C6 . C7 . 123.0(2) yes
C5 . C6 . C7 . 121.5(2) yes
C6 . C7 . C8 . 120.3(2) yes
C6 . C7 . C12 . 120.8(2) yes
C8 . C7 . C12 . 118.9(2) yes
C7 . C8 . C9 . 121.4(2) yes
C7 . C8 . H81 . 119.3 no
C9 . C8 . H81 . 119.3 no
C8 . C9 . C10 . 119.1(2) yes
C8 . C9 . H91 . 120.4 no
C10 . C9 . H91 . 120.4 no
C9 . C10 . C11 . 120.0(2) yes
C9 . C10 . C13 . 131.7(2) yes
C11 . C10 . C13 . 108.3(2) yes
C10 . C11 . C12 . 120.8(2) yes
C10 . C11 . C19 . 111.1(2) yes
C12 . C11 . C19 . 128.1(2) yes
C7 . C12 . C11 . 119.8(2) yes
C7 . C12 . H121 . 120.1 no
C11 . C12 . H121 . 120.1 no
C10 . C13 . C14 . 131.2(2) yes
C10 . C13 . C18 . 108.2(2) yes
C14 . C13 . C18 . 120.6(2) yes
C13 . C14 . C15 . 118.6(2) yes
C13 . C14 . H141 . 120.7 no
C15 . C14 . H141 . 120.7 no
C14 . C15 . C16 . 121.6(2) yes
C14 . C15 . H151 . 119.2 no
C16 . C15 . H151 . 119.2 no
C15 . C16 . C17 . 119.1(2) yes
C15 . C16 . C20 . 119.5(2) yes
C17 . C16 . C20 . 121.4(2) yes
C16 . C17 . C18 . 119.8(2) yes
C16 . C17 . H171 . 120.1 no
C18 . C17 . H171 . 120.1 no
C13 . C18 . C17 . 120.2(2) yes
C13 . C18 . C19 . 111.2(2) yes
C17 . C18 . C19 . 128.6(2) yes
C11 . C19 . C18 . 101.19(19) yes
C11 . C19 . C26 . 111.1(2) yes
C18 . C19 . C26 . 111.2(2) yes
C11 . C19 . C34 . 112.6(2) yes
C18 . C19 . C34 . 112.3(2) yes
C26 . C19 . C34 . 108.4(2) yes
C16 . C20 . C21 . 122.3(2) yes
C16 . C20 . C25 . 121.9(2) yes
C21 . C20 . C25 . 115.8(2) yes
C20 . C21 . C22 . 123.3(2) yes
C20 . C21 . H211 . 118.4 no
C22 . C21 . H211 . 118.4 no
C21 . C22 . C23 . 122.2(2) yes
C21 . C22 . H221 . 118.9 no
C23 . C22 . H221 . 118.9 no
C22 . C23 . C24 . 117.4(2) yes
C22 . C23 . H231 . 121.3 no
C24 . C23 . H231 . 121.3 no
C23 . C24 . N3 . 126.2(2) yes
C23 . C24 . C25 . 120.6(2) yes
N3 . C24 . C25 . 113.2(2) yes
C24 . C25 . C20 . 120.6(2) yes
C24 . C25 . N4 . 113.3(2) yes
C20 . C25 . N4 . 126.0(2) yes
C19 . C26 . C27 . 116.1(2) yes
C19 . C26 . H261 . 107.8 no
C27 . C26 . H261 . 107.8 no
C19 . C26 . H262 . 107.8 no
C27 . C26 . H262 . 107.8 no
H261 . C26 . H262 . 109.5 no
C26 . C27 . C28 . 112.2(2) yes
C26 . C27 . H271 . 108.8 no
C28 . C27 . H271 . 108.8 no
C26 . C27 . H272 . 108.8 no
C28 . C27 . H272 . 108.8 no
H271 . C27 . H272 . 109.5 no
C27 . C28 . C29 . 114.3(2) yes
C27 . C28 . H281 . 108.3 no
C29 . C28 . H281 . 108.3 no
C27 . C28 . H282 . 108.3 no
C29 . C28 . H282 . 108.3 no
H281 . C28 . H282 . 109.5 no
C28 . C29 . C30 . 114.4(2) yes
C28 . C29 . H291 . 108.2 no
C30 . C29 . H291 . 108.2 no
C28 . C29 . H292 . 108.2 no
C30 . C29 . H292 . 108.2 no
H291 . C29 . H292 . 109.5 no
C29 . C30 . C31 . 112.8(2) yes
C29 . C30 . H301 . 108.6 no
C31 . C30 . H301 . 108.6 no
C29 . C30 . H302 . 108.6 no
C31 . C30 . H302 . 108.6 no
H301 . C30 . H302 . 109.5 no
C30 . C31 . C32 . 114.4(3) yes
C30 . C31 . H311 . 108.2 no
C32 . C31 . H311 . 108.2 no
C30 . C31 . H312 . 108.2 no
C32 . C31 . H312 . 108.2 no
H311 . C31 . H312 . 109.5 no
C31 . C32 . C33 . 112.6(3) yes
C31 . C32 . H321 . 108.7 no
C33 . C32 . H321 . 108.7 no
C31 . C32 . H322 . 108.7 no
C33 . C32 . H322 . 108.7 no
H321 . C32 . H322 . 109.5 no
C32 . C33 . H331 . 109.5 no
C32 . C33 . H332 . 109.5 no
H331 . C33 . H332 . 109.5 no
C32 . C33 . H333 . 109.5 no
H331 . C33 . H333 . 109.5 no
H332 . C33 . H333 . 109.5 no
C19 . C34 . C35 . 116.7(2) yes
C19 . C34 . H341 . 107.6 no
C35 . C34 . H341 . 107.6 no
C19 . C34 . H342 . 107.6 no
C35 . C34 . H342 . 107.6 no
H341 . C34 . H342 . 109.5 no
C34 . C35 . C36 . 111.0(2) yes
C34 . C35 . H351 . 109.1 no
C36 . C35 . H351 . 109.1 no
C34 . C35 . H352 . 109.1 no
C36 . C35 . H352 . 109.1 no
H351 . C35 . H352 . 109.5 no
C35 . C36 . C370 . 114.4(7) yes
C35 . C36 . C371 . 114.1(9) yes
C35 . C36 . H361 . 108.2 no
C370 . C36 . H361 . 108.2 no
C371 . C36 . H361 . 124.7 no
C35 . C36 . H362 . 108.2 no
C370 . C36 . H362 . 108.2 no
C371 . C36 . H362 . 89.5 no
H361 . C36 . H362 . 109.5 no
C36 . C370 . C380 . 114.0(6) yes
C36 . C370 . H3701 . 108.3 no
C380 . C370 . H3701 . 108.3 no
C36 . C370 . H3702 . 108.3 no
C380 . C370 . H3702 . 108.3 no
H3701 . C370 . H3702 . 109.5 no
C36 . C371 . C381 . 113.6(9) yes
C36 . C371 . H3711 . 108.4 no
C381 . C371 . H3711 . 108.4 no
C36 . C371 . H3712 . 108.4 no
C381 . C371 . H3712 . 108.4 no
H3711 . C371 . H3712 . 109.5 no
C370 . C380 . C381 . 49.2(8) yes
C370 . C380 . C390 . 113.1(5) yes
C370 . C380 . H3801 . 108.6 no
C390 . C380 . H3801 . 108.6 no
C370 . C380 . H3802 . 108.6 no
C390 . C380 . H3802 . 108.6 no
H3801 . C380 . H3802 . 109.5 no
C371 . C381 . C391 . 111.3(11) yes
C371 . C381 . H3811 . 109.0 no
C391 . C381 . H3811 . 109.0 no
C371 . C381 . H3812 . 109.0 no
C391 . C381 . H3812 . 109.0 no
H3811 . C381 . H3812 . 109.5 no
C380 . C390 . C400 . 112.3(5) yes
C380 . C390 . H3901 . 108.8 no
C400 . C390 . H3901 . 108.8 no
C380 . C390 . H3902 . 108.8 no
C400 . C390 . H3902 . 108.8 no
H3901 . C390 . H3902 . 109.5 no
C381 . C391 . C401 . 109.3(9) yes
C381 . C391 . H3911 . 109.5 no
C401 . C391 . H3911 . 109.5 no
C381 . C391 . H3912 . 109.5 no
C401 . C391 . H3912 . 109.5 no
H3911 . C391 . H3912 . 109.5 no
C390 . C400 . C410 . 110.0(10) yes
C390 . C400 . H4001 . 109.3 no
C410 . C400 . H4001 . 109.5 no
C390 . C400 . H4002 . 109.3 no
C410 . C400 . H4002 . 109.2 no
H4001 . C400 . H4002 . 109.5 no
C391 . C401 . C411 . 118.6(19) yes
C391 . C401 . H4011 . 107.2 no
C411 . C401 . H4011 . 106.9 no
C391 . C401 . H4012 . 107.2 no
C411 . C401 . H4012 . 107.3 no
H4011 . C401 . H4012 . 109.5 no
C400 . C410 . H4101 . 109.4 no
C400 . C410 . H4102 . 109.4 no
H4101 . C410 . H4102 . 109.5 no
C400 . C410 . H4103 . 109.6 no
H4101 . C410 . H4103 . 109.5 no
H4102 . C410 . H4103 . 109.5 no
C401 . C411 . H4101 . 129.3 no
C401 . C411 . H4103 . 98.9 no
C401 . C411 . H4111 . 109.7 no
C401 . C411 . H4112 . 109.6 no
H4111 . C411 . H4112 . 109.5 no
C401 . C411 . H4113 . 109.1 no
H4111 . C411 . H4113 . 109.5 no
H4112 . C411 . H4113 . 109.5 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C411 . H4111 . C411 5_655 137.5(16) 0.950 2.463 3.229(7) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 17/01/14 at 12:33:55
#
#LIST     12                                                                    
BLOCK SCALE X'S, N(1,U'S) UNTIL C(36) 
CONT C(370, U'S, OCC) UNTIL C(411) 
EQUIV C(370, OCC), C(371, OCC), C(380, OCC), C(381, OCC), 
CONT C(390, OCC), C(391, OCC) 
CONT C(400, OCC), C(401, OCC), C(410, OCC), C(411, OCC) 
WEIGHT -1 C(370, OCC) C(380, OCC) C(390, OCC) C(400, OCC) 
CONT C(410, OCC) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) H   ( 262,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) H   ( 272,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) H   ( 282,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) H   ( 292,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) H   ( 302,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) H   ( 312,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) H   ( 322,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) H   ( 332,X'S) H   ( 333,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) H   ( 342,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) H   ( 352,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) H   ( 362,X'S) 
RIDE C   ( 370,X'S) H   (3701,X'S) H   (3702,X'S) 
RIDE C   ( 371,X'S) H   (3711,X'S) H   (3712,X'S) 
RIDE C   ( 380,X'S) H   (3801,X'S) H   (3802,X'S) 
RIDE C   ( 381,X'S) H   (3811,X'S) H   (3812,X'S) 
RIDE C   ( 390,X'S) H   (3901,X'S) H   (3902,X'S) 
RIDE C   ( 391,X'S) H   (3911,X'S) H   (3912,X'S) 
RIDE C   ( 400,X'S) H   (4001,X'S) H   (4002,X'S) 
RIDE C   ( 401,X'S) H   (4011,X'S) H   (4012,X'S) 
RIDE C   ( 410,X'S) H   (4101,X'S) H   (4102,X'S) H   (4103,X'S) 
RIDE C   ( 411,X'S) H   (4111,X'S) H   (4112,X'S) H   (4113,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 17/01/14 at 12:33:55
#
#LIST     16                                                                    
DIST 0.0, 0.01 = MEAN C(36) TO C(370) , C(36) TO C(371) 
DIST 0.0, 0.01 = MEAN C(370) TO C(380) , C(371) TO C(381) 
DIST 0.0, 0.01 = MEAN C(380) TO C(390) , C(381) TO C(391) 
DIST 0.0, 0.01 = MEAN C(390) TO C(400) , C(391) TO C(401) 
DIST 0.0, 0.01 = MEAN C(400) TO C(410) , C(401) TO C(411) 
REM 
U(IJ) 0.0, 0.02 = C(370) TO C(371) 
U(IJ) 0.0, 0.02 = C(380) TO C(381) 
U(IJ) 0.0, 0.02 = C(390) TO C(391) 
U(IJ) 0.0, 0.02 = C(400) TO C(401) 
U(IJ) 0.0, 0.02 = C(410) TO C(411) 
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1050922'
_audit_update_record             
;
2015-02-23 deposited with the CCDC.
2015-06-12 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   41.5940(9)
_cell_length_b                   41.5940(9)
_cell_length_c                   13.1413(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     22735.2(12)

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41/a '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z+1/2
-x+1/2,-y+1/2,-z+1/2
-y+3/4,x+1/4,z+1/4
y+3/4,-x+1/4,-z+1/4
-y+5/4,x+3/4,z+3/4
y+5/4,-x+3/4,-z+3/4
-x+1/2,-y,z+1/2
x+1/2,y,-z+1/2
-x+1,-y+1/2,z+1
x+1,y+1/2,-z+1
y+3/4,-x+3/4,z+3/4
-y+3/4,x+3/4,-z+3/4
y+5/4,-x+5/4,z+5/4
-y+5/4,x+5/4,-z+5/4

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            16

# Given Formula = C68 H71 B2 N4 S2 
# Dc =      1.20 Fooo =   8384.00 Mu =      1.39 M =   1030.09
# Found Formula = C65 H64 B2 N4 S2 
# Dc =      1.15 FOOO =   8384.00 Mu =      1.37 M =    987.00

_chemical_formula_sum            'C65 H64 B2 N4 S2'
_chemical_formula_moiety         'C65 H64 B2 N4 S2'
_chemical_compound_source        'University of Manchester'
_chemical_formula_weight         987.00


_cell_measurement_temperature    149.99(19)
_cell_measurement_reflns_used    7633
_cell_measurement_theta_min      3.4590
_cell_measurement_theta_max      26.5010

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_min          0.08
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_max          0.15

_exptl_crystal_density_diffrn    1.153
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             8384
_exptl_absorpt_coefficient_mu    0.137

# Sheldrick geometric approximatio 1.00 1.00 
_exptl_absorpt_correction_T_min  0.47428
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      149.99(19)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -49.00   44.00   0.7500   50.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3360  -57.0000 -120.0000 124

#__ type_ start__ end____ width___ exp.time_
  2 omega   52.00  101.50   0.7500   50.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3360 -178.0000  -90.0000 66

#__ type_ start__ end____ width___ exp.time_
  3 omega   -2.00   89.50   0.7500   50.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3360   57.0000   30.0000 122

;
_diffrn_measurement_method       'ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'CrysAlisPro, Agilent Technologies (2013)'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies (2013)'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies (2013)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'Ortep3 v. 2.02 (LJ Farrugia, 1997)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?


_diffrn_reflns_number            6933
_reflns_number_total             6933
_diffrn_reflns_av_R_equivalents  0.038
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 6933 
# Theoretical number of reflections is about 13881 


_diffrn_reflns_theta_min         3.059
_diffrn_reflns_theta_max         21.965
_diffrn_measured_fraction_theta_max 0.997

_diffrn_reflns_theta_full        21.965
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       13
_reflns_limit_h_min              -30
_reflns_limit_h_max              30
_reflns_limit_k_min              0
_reflns_limit_k_max              43
_reflns_limit_l_min              0
_reflns_limit_l_max              13

_oxford_diffrn_Wilson_B_factor   2.70
_oxford_diffrn_Wilson_scale      191.24

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.47
_refine_diff_density_max         0.68


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         6906
_refine_ls_number_restraints     77
_refine_ls_number_parameters     723
_oxford_refine_ls_R_factor_ref   0.0778
_refine_ls_wR_factor_ref         0.1619
_refine_ls_goodness_of_fit_ref   0.9870
_refine_ls_shift/su_max          0.0032448
_refine_ls_shift/su_mean         0.0001514


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        6906
_refine_ls_R_factor_all          0.0778
_refine_ls_wR_factor_all         0.1619

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5398
_refine_ls_R_factor_gt           0.0600
_refine_ls_wR_factor_gt          0.1520

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.07P)² +85.99P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 38 1 ' '
2 0.000 0.250 0.124 541 45 ' '
3 0.000 0.500 0.500 39 1 ' '
4 0.000 0.750 0.875 541 45 ' '
5 0.250 0.250 0.750 39 1 ' '
6 0.250 0.750 0.250 39 1 ' '
7 0.500 0.250 0.371 541 45 ' '
8 0.500 0.750 0.629 541 45 ' '
9 0.500 0.000 1.000 38 1 ' '
10 0.500 0.500 0.000 38 1 ' '
11 0.750 0.250 0.750 39 1 ' '
12 0.750 0.750 0.250 39 1 ' '
_platon_squeeze_details          
;
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
B1 B 0.52827(10) 0.37850(10) 0.8627(3) 0.0310 1.0000 Uani . . . . . .
B2 B 0.62854(10) 0.53524(10) 1.0180(3) 0.0314 1.0000 Uani . . . . . .
N1 N 0.50138(7) 0.35735(7) 0.8034(3) 0.0354 1.0000 Uani . . . . . .
N2 N 0.46598(8) 0.31464(9) 0.7409(3) 0.0515 1.0000 Uani . . . . . .
N3 N 0.64540(7) 0.57022(7) 1.0057(2) 0.0343 1.0000 Uani . . . . . .
N4 N 0.67353(8) 0.62155(8) 1.0309(3) 0.0459 1.0000 Uani . . . . . .
S1 S 0.48603(3) 0.32294(3) 0.84116(9) 0.0482 1.0000 Uani . . . . . .
S2 S 0.67150(3) 0.58727(3) 1.08397(9) 0.0481 1.0000 Uani . . . . . .
C1 C 0.49049(9) 0.36360(9) 0.7096(3) 0.0355 1.0000 Uani . . . . . .
C2 C 0.46989(10) 0.33878(10) 0.6730(4) 0.0463 1.0000 Uani . . . . . .
C3 C 0.45738(11) 0.34074(12) 0.5738(4) 0.0622 1.0000 Uani . . . . . .
C4 C 0.46591(13) 0.36662(12) 0.5175(4) 0.0692 1.0000 Uani . . . . . .
C5 C 0.48594(11) 0.39159(11) 0.5554(4) 0.0535 1.0000 Uani . . . . . .
C6 C 0.49835(9) 0.39149(9) 0.6524(3) 0.0381 1.0000 Uani . . . . . .
C7 C 0.51807(8) 0.41691(8) 0.7005(3) 0.0306 1.0000 Uani . . . . . .
C8 C 0.52290(9) 0.44627(9) 0.6491(3) 0.0329 1.0000 Uani . . . . . .
C9 C 0.54085(8) 0.47026(8) 0.6932(3) 0.0302 1.0000 Uani . . . . . .
C10 C 0.55494(8) 0.46495(8) 0.7894(3) 0.0281 1.0000 Uani . . . . . .
C11 C 0.54969(8) 0.43624(8) 0.8406(3) 0.0293 1.0000 Uani . . . . . .
C12 C 0.53110(8) 0.41157(8) 0.7983(3) 0.0286 1.0000 Uani . . . . . .
C13 C 0.56180(9) 0.35845(8) 0.8535(3) 0.0333 1.0000 Uani . . . . . .
C14 C 0.56868(9) 0.33785(9) 0.7730(3) 0.0399 1.0000 Uani . . . . . .
C15 C 0.59823(10) 0.32284(10) 0.7618(4) 0.0482 1.0000 Uani . . . . . .
C16 C 0.62202(10) 0.32853(10) 0.8316(4) 0.0504 1.0000 Uani . . . . . .
C17 C 0.61664(10) 0.34875(10) 0.9119(4) 0.0493 1.0000 Uani . . . . . .
C18 C 0.58692(9) 0.36374(9) 0.9223(3) 0.0421 1.0000 Uani . . . . . .
C19 C 0.51484(8) 0.38231(8) 0.9779(3) 0.0324 1.0000 Uani . . . . . .
C20 C 0.51982(9) 0.35868(10) 1.0523(3) 0.0421 1.0000 Uani . . . . . .
C21 C 0.50600(10) 0.36034(11) 1.1475(3) 0.0502 1.0000 Uani . . . . . .
C22 C 0.48603(10) 0.38552(12) 1.1721(3) 0.0514 1.0000 Uani . . . . . .
C23 C 0.48038(10) 0.40932(11) 1.1010(3) 0.0469 1.0000 Uani . . . . . .
C24 C 0.49476(9) 0.40779(9) 1.0065(3) 0.0370 1.0000 Uani . . . . . .
C25 C 0.63758(9) 0.59187(9) 0.9337(3) 0.0329 1.0000 Uani . . . . . .
C26 C 0.65378(9) 0.62179(9) 0.9497(3) 0.0388 1.0000 Uani . . . . . .
C27 C 0.64788(10) 0.64753(10) 0.8828(3) 0.0458 1.0000 Uani . . . . . .
C28 C 0.62696(11) 0.64226(9) 0.8056(4) 0.0499 1.0000 Uani . . . . . .
C29 C 0.61161(10) 0.61199(9) 0.7900(3) 0.0430 1.0000 Uani . . . . . .
C30 C 0.61645(9) 0.58580(9) 0.8514(3) 0.0326 1.0000 Uani . . . . . .
C31 C 0.60238(8) 0.55342(8) 0.8393(3) 0.0286 1.0000 Uani . . . . . .
C32 C 0.58394(9) 0.54621(9) 0.7516(3) 0.0324 1.0000 Uani . . . . . .
C33 C 0.56957(8) 0.51674(8) 0.7410(3) 0.0296 1.0000 Uani . . . . . .
C34 C 0.57345(8) 0.49371(8) 0.8179(3) 0.0272 1.0000 Uani . . . . . .
C35 C 0.59242(8) 0.50021(8) 0.9021(3) 0.0304 1.0000 Uani . . . . . .
C36 C 0.60755(8) 0.53018(8) 0.9151(3) 0.0289 1.0000 Uani . . . . . .
C37 C 0.65732(9) 0.50906(9) 1.0282(3) 0.0377 1.0000 Uani . . . . . .
C38 C 0.68596(10) 0.51231(11) 0.9748(4) 0.0569 1.0000 Uani . . . . . .
C39 C 0.71037(11) 0.48955(14) 0.9796(5) 0.0755 1.0000 Uani . . . . . .
C40 C 0.70644(14) 0.46272(14) 1.0381(5) 0.0767 1.0000 Uani . . . . . .
C41 C 0.67856(15) 0.45861(12) 1.0911(4) 0.0723 1.0000 Uani . . . . . .
C42 C 0.65443(11) 0.48144(10) 1.0865(4) 0.0532 1.0000 Uani . . . . . .
C43 C 0.60614(9) 0.53875(8) 1.1193(3) 0.0329 1.0000 Uani . . . . . .
C44 C 0.61995(10) 0.54148(10) 1.2159(3) 0.0431 1.0000 Uani . . . . . .
C45 C 0.60169(11) 0.54710(10) 1.3017(3) 0.0519 1.0000 Uani . . . . . .
C46 C 0.56875(11) 0.54971(11) 1.2946(4) 0.0546 1.0000 Uani . . . . . .
C47 C 0.55438(11) 0.54651(11) 1.2015(4) 0.0544 1.0000 Uani . . . . . .
C48 C 0.57270(9) 0.54112(9) 1.1148(3) 0.0412 1.0000 Uani . . . . . .
C50 C 0.54911(9) 0.50382(9) 0.6537(3) 0.0344 1.0000 Uani . . . . . .
C51 C 0.56863(10) 0.50229(9) 0.5535(3) 0.0435 1.0000 Uani . . . . . .
C52 C 0.59708(12) 0.47957(14) 0.5540(4) 0.0726 1.0000 Uani . . . . . .
C53 C 0.61881(14) 0.48079(13) 0.4675(4) 0.0719 1.0000 Uani . . . . . .
C54 C 0.64677(14) 0.45817(15) 0.4637(4) 0.0850 1.0000 Uani . U . . . .
C58 C 0.74714(17) 0.4199(2) 0.4581(6) 0.1240 1.0000 Uani . . . . . .
C61 C 0.51878(10) 0.52456(9) 0.6363(3) 0.0492 1.0000 Uani . . . . . .
C62 C 0.49498(10) 0.52584(11) 0.7221(4) 0.0606 1.0000 Uani D . . . . .
C67 C 0.3804(2) 0.61683(19) 0.8203(7) 0.1430 1.0000 Uani D . . . . .
C68 C 0.3633(2) 0.63029(18) 0.7392(6) 0.1405 1.0000 Uani D . . . . .
C550 C 0.6703(5) 0.4699(4) 0.3885(17) 0.0854 0.547(15) Uani . U P . . .
C551 C 0.6708(6) 0.4577(5) 0.378(2) 0.0884 0.453(15) Uani D U P . . .
C561 C 0.6971(4) 0.4334(5) 0.3767(14) 0.1006 0.453(15) Uani D U P . . .
C560 C 0.7017(3) 0.4523(4) 0.3835(12) 0.0878 0.547(15) Uani . U P . . .
C570 C 0.7140(4) 0.4246(4) 0.4403(14) 0.0915 0.547(15) Uani . U P . . .
C571 C 0.7185(5) 0.4434(5) 0.4725(14) 0.0942 0.453(15) Uani D U P . . .
C630 C 0.4651(4) 0.5467(4) 0.7319(11) 0.0420 0.449(10) Uani . U P . . .
C631 C 0.4710(3) 0.5530(3) 0.6848(9) 0.0494 0.551(10) Uani D U P . . .
C640 C 0.4430(3) 0.5431(3) 0.8224(10) 0.0514 0.449(10) Uani D U P . . .
C641 C 0.4445(3) 0.5567(3) 0.7639(10) 0.0593 0.551(10) Uani D U P . . .
C650 C 0.4231(3) 0.5715(3) 0.8473(11) 0.0804 0.449(10) Uani D U P . . .
C651 C 0.4227(3) 0.5857(3) 0.7412(10) 0.1033 0.551(10) Uani D U P . . .
C660 C 0.4031(5) 0.5910(4) 0.7714(11) 0.0869 0.449(10) Uani D U P . . .
C661 C 0.3956(3) 0.5834(3) 0.8168(14) 0.1220 0.551(10) Uani D U P . . .
H31 H 0.4435 0.3246 0.5475 0.0748 1.0000 Uiso R . . . . .
H41 H 0.4581 0.3682 0.4498 0.0830 1.0000 Uiso R . . . . .
H51 H 0.4910 0.4091 0.5118 0.0637 1.0000 Uiso R . . . . .
H81 H 0.5137 0.4495 0.5837 0.0393 1.0000 Uiso R . . . . .
H111 H 0.5590 0.4333 0.9059 0.0346 1.0000 Uiso R . . . . .
H141 H 0.5525 0.3339 0.7236 0.0470 1.0000 Uiso R . . . . .
H151 H 0.6019 0.3088 0.7061 0.0574 1.0000 Uiso R . . . . .
H161 H 0.6423 0.3183 0.8243 0.0603 1.0000 Uiso R . . . . .
H171 H 0.6332 0.3526 0.9603 0.0587 1.0000 Uiso R . . . . .
H181 H 0.5836 0.3780 0.9777 0.0503 1.0000 Uiso R . . . . .
H201 H 0.5332 0.3409 1.0365 0.0503 1.0000 Uiso R . . . . .
H211 H 0.5103 0.3440 1.1963 0.0597 1.0000 Uiso R . . . . .
H221 H 0.4762 0.3866 1.2373 0.0610 1.0000 Uiso R . . . . .
H231 H 0.4665 0.4268 1.1172 0.0560 1.0000 Uiso R . . . . .
H241 H 0.4909 0.4246 0.9591 0.0440 1.0000 Uiso R . . . . .
H271 H 0.6582 0.6677 0.8915 0.0549 1.0000 Uiso R . . . . .
H281 H 0.6223 0.6594 0.7602 0.0602 1.0000 Uiso R . . . . .
H291 H 0.5973 0.6099 0.7342 0.0511 1.0000 Uiso R . . . . .
H321 H 0.5814 0.5620 0.6998 0.0383 1.0000 Uiso R . . . . .
H351 H 0.5953 0.4840 0.9523 0.0362 1.0000 Uiso R . . . . .
H381 H 0.6890 0.5308 0.9333 0.0678 1.0000 Uiso R . . . . .
H391 H 0.7297 0.4927 0.9424 0.0906 1.0000 Uiso R . . . . .
H401 H 0.7230 0.4470 1.0417 0.0913 1.0000 Uiso R . . . . .
H411 H 0.6757 0.4399 1.1318 0.0866 1.0000 Uiso R . . . . .
H421 H 0.6353 0.4781 1.1243 0.0635 1.0000 Uiso R . . . . .
H441 H 0.6426 0.5394 1.2226 0.0514 1.0000 Uiso R . . . . .
H451 H 0.6119 0.5492 1.3660 0.0616 1.0000 Uiso R . . . . .
H461 H 0.5561 0.5537 1.3535 0.0654 1.0000 Uiso R . . . . .
H471 H 0.5317 0.5480 1.1960 0.0649 1.0000 Uiso R . . . . .
H481 H 0.5622 0.5390 1.0510 0.0488 1.0000 Uiso R . . . . .
H511 H 0.5765 0.5233 0.5395 0.0517 1.0000 Uiso R . . . . .
H512 H 0.5545 0.4958 0.5007 0.0517 1.0000 Uiso R . . . . .
H521 H 0.6094 0.4840 0.6133 0.0865 1.0000 Uiso R . . . . .
H522 H 0.5888 0.4583 0.5578 0.0865 1.0000 Uiso R . . . . .
H531 H 0.6272 0.5020 0.4648 0.0863 1.0000 Uiso R . . . . .
H532 H 0.6063 0.4768 0.4083 0.0863 1.0000 Uiso R . . . . .
H541 H 0.6566 0.4572 0.5289 0.1026 1.0000 Uiso R . . . . .
H542 H 0.6396 0.4373 0.4446 0.1026 1.0000 Uiso R . . . . .
H581 H 0.7533 0.3995 0.4320 0.1500 1.0000 Uiso R . . . . .
H582 H 0.7590 0.4363 0.4246 0.1500 1.0000 Uiso R . . . . .
H583 H 0.7514 0.4207 0.5290 0.1500 1.0000 Uiso R . . . . .
H611 H 0.5256 0.5459 0.6231 0.0593 1.0000 Uiso R . . . . .
H612 H 0.5080 0.5163 0.5783 0.0593 1.0000 Uiso R . . . . .
H671 H 0.3926 0.6329 0.8543 0.1732 1.0000 Uiso R . . . . .
H672 H 0.3660 0.6070 0.8672 0.1732 1.0000 Uiso R . . . . .
H681 H 0.3489 0.6462 0.7641 0.1698 1.0000 Uiso R . . . . .
H682 H 0.3779 0.6398 0.6927 0.1698 1.0000 Uiso R . . . . .
H683 H 0.3514 0.6139 0.7056 0.1698 1.0000 Uiso R . . . . .
H5501 H 0.6746 0.4918 0.4036 0.1046 0.5425 Uiso R . . . . .
H5502 H 0.6607 0.4683 0.3231 0.1046 0.5425 Uiso R . . . . .
H5511 H 0.6808 0.4782 0.3786 0.1049 0.4575 Uiso R . . . . .
H5512 H 0.6590 0.4551 0.3166 0.1049 0.4575 Uiso R . . . . .
H5601 H 0.7170 0.4686 0.3981 0.1068 0.5425 Uiso R . . . . .
H5602 H 0.7035 0.4461 0.3142 0.1068 0.5425 Uiso R . . . . .
H5611 H 0.7091 0.4348 0.3155 0.1201 0.4575 Uiso R . . . . .
H5612 H 0.6888 0.4122 0.3836 0.1201 0.4575 Uiso R . . . . .
H5701 H 0.7042 0.4252 0.5056 0.1079 0.5425 Uiso R . . . . .
H5702 H 0.7066 0.4062 0.4043 0.1079 0.5425 Uiso R . . . . .
H5711 H 0.7253 0.4652 0.4696 0.1135 0.4575 Uiso R . . . . .
H5712 H 0.7075 0.4396 0.5348 0.1135 0.4575 Uiso R . . . . .
H621 H 0.5075 0.5312 0.7802 0.0723 1.0000 Uiso R . . . . .
H622 H 0.4874 0.5044 0.7283 0.0723 1.0000 Uiso R . . . . .
H6301 H 0.4721 0.5684 0.7304 0.0509 0.4575 Uiso R . . . . .
H6302 H 0.4524 0.5424 0.6734 0.0509 0.4575 Uiso R . . . . .
H6311 H 0.4823 0.5727 0.6777 0.0572 0.5425 Uiso R . . . . .
H6312 H 0.4619 0.5471 0.6212 0.0572 0.5425 Uiso R . . . . .
H6401 H 0.4559 0.5384 0.8801 0.0623 0.4575 Uiso R . . . . .
H6402 H 0.4289 0.5256 0.8097 0.0623 0.4575 Uiso R . . . . .
H6411 H 0.4541 0.5597 0.8288 0.0695 0.5425 Uiso R . . . . .
H6412 H 0.4319 0.5377 0.7644 0.0695 0.5425 Uiso R . . . . .
H6501 H 0.4375 0.5866 0.8769 0.0964 0.4575 Uiso R . . . . .
H6502 H 0.4084 0.5643 0.8974 0.0964 0.4575 Uiso R . . . . .
H6511 H 0.4342 0.6053 0.7490 0.1181 0.5425 Uiso R . . . . .
H6512 H 0.4145 0.5844 0.6739 0.1181 0.5425 Uiso R . . . . .
H6601 H 0.4174 0.6017 0.7264 0.1025 0.4575 Uiso R . . . . .
H6602 H 0.3902 0.5763 0.7340 0.1025 0.4575 Uiso R . . . . .
H6611 H 0.4039 0.5781 0.8821 0.1423 0.5425 Uiso R . . . . .
H6612 H 0.3804 0.5677 0.7965 0.1423 0.5425 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.08663(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 . N1 . 1.622(5) yes
B1 . C12 . 1.619(6) yes
B1 . C13 . 1.629(5) yes
B1 . C19 . 1.622(6) yes
B2 . N3 . 1.623(5) yes
B2 . C36 . 1.623(6) yes
B2 . C37 . 1.624(6) yes
B2 . C43 . 1.631(6) yes
N1 . S1 . 1.644(3) yes
N1 . C1 . 1.339(5) yes
N2 . S1 . 1.597(4) yes
N2 . C2 . 1.354(5) yes
N3 . S2 . 1.656(3) yes
N3 . C25 . 1.345(5) yes
N4 . S2 . 1.589(4) yes
N4 . C26 . 1.348(5) yes
C1 . C2 . 1.426(5) yes
C1 . C6 . 1.420(6) yes
C2 . C3 . 1.406(6) yes
C3 . C4 . 1.353(7) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.421(6) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.375(6) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.480(5) yes
C7 . C8 . 1.410(5) yes
C7 . C12 . 1.412(5) yes
C8 . C9 . 1.375(5) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.410(5) yes
C9 . C50 . 1.529(5) yes
C10 . C11 . 1.388(5) yes
C10 . C34 . 1.471(5) yes
C11 . C12 . 1.400(5) yes
C11 . H111 . 0.950 no
C13 . C14 . 1.392(5) yes
C13 . C18 . 1.399(5) yes
C14 . C15 . 1.386(5) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.370(6) yes
C15 . H151 . 0.950 no
C16 . C17 . 1.367(6) yes
C16 . H161 . 0.950 no
C17 . C18 . 1.391(6) yes
C17 . H171 . 0.950 no
C18 . H181 . 0.950 no
C19 . C20 . 1.402(5) yes
C19 . C24 . 1.400(5) yes
C20 . C21 . 1.379(6) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.375(6) yes
C21 . H211 . 0.950 no
C22 . C23 . 1.381(6) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.381(6) yes
C23 . H231 . 0.950 no
C24 . H241 . 0.950 no
C25 . C26 . 1.431(5) yes
C25 . C30 . 1.416(5) yes
C26 . C27 . 1.406(6) yes
C27 . C28 . 1.355(6) yes
C27 . H271 . 0.950 no
C28 . C29 . 1.426(6) yes
C28 . H281 . 0.950 no
C29 . C30 . 1.371(5) yes
C29 . H291 . 0.950 no
C30 . C31 . 1.477(5) yes
C31 . C32 . 1.416(5) yes
C31 . C36 . 1.405(5) yes
C32 . C33 . 1.371(5) yes
C32 . H321 . 0.950 no
C33 . C34 . 1.402(5) yes
C33 . C50 . 1.526(5) yes
C34 . C35 . 1.385(5) yes
C35 . C36 . 1.407(5) yes
C35 . H351 . 0.950 no
C37 . C38 . 1.389(6) yes
C37 . C42 . 1.386(6) yes
C38 . C39 . 1.390(7) yes
C38 . H381 . 0.950 no
C39 . C40 . 1.365(8) yes
C39 . H391 . 0.950 no
C40 . C41 . 1.364(8) yes
C40 . H401 . 0.950 no
C41 . C42 . 1.383(6) yes
C41 . H411 . 0.950 no
C42 . H421 . 0.950 no
C43 . C44 . 1.398(5) yes
C43 . C48 . 1.396(5) yes
C44 . C45 . 1.380(6) yes
C44 . H441 . 0.950 no
C45 . C46 . 1.378(6) yes
C45 . H451 . 0.950 no
C46 . C47 . 1.367(6) yes
C46 . H461 . 0.950 no
C47 . C48 . 1.389(6) yes
C47 . H471 . 0.950 no
C48 . H481 . 0.950 no
C50 . C51 . 1.548(5) yes
C50 . C61 . 1.545(5) yes
C51 . C52 . 1.514(6) yes
C51 . H511 . 0.950 no
C51 . H512 . 0.950 no
C52 . C53 . 1.453(6) yes
C52 . H521 . 0.950 no
C52 . H522 . 0.950 no
C53 . C54 . 1.497(7) yes
C53 . H531 . 0.950 no
C53 . H532 . 0.950 no
C54 . C550 . 1.474(19) yes
C54 . C551 . 1.50(2) yes
C54 . H541 . 0.950 no
C54 . H542 . 0.950 no
C58 . C570 . 1.413(16) yes
C58 . C571 . 1.55(2) yes
C58 . H581 . 0.950 no
C58 . H582 . 0.950 no
C58 . H583 . 0.950 no
C61 . C62 . 1.501(6) yes
C61 . H611 . 0.950 no
C61 . H612 . 0.950 no
C62 . C630 . 1.520(18) yes
C62 . C631 . 1.584(15) yes
C62 . H621 . 0.950 no
C62 . H622 . 0.950 no
C67 . C68 . 1.398(8) yes
C67 . C660 . 1.570(9) yes
C67 . C661 . 1.529(9) yes
C67 . H671 . 0.950 no
C67 . H672 . 0.950 no
C68 . H681 . 0.950 no
C68 . H682 . 0.950 no
C68 . H683 . 0.950 no
C550 . C560 . 1.50(2) yes
C550 . H5501 . 0.950 no
C550 . H5502 . 0.950 no
C551 . C561 . 1.491(19) yes
C551 . H5511 . 0.950 no
C551 . H5512 . 0.950 no
C561 . C571 . 1.60(2) yes
C561 . H5611 . 0.950 no
C561 . H5612 . 0.950 no
C560 . C570 . 1.46(2) yes
C560 . H5601 . 0.950 no
C560 . H5602 . 0.950 no
C570 . H5701 . 0.950 no
C570 . H5702 . 0.950 no
C571 . H5711 . 0.950 no
C571 . H5712 . 0.950 no
C630 . C640 . 1.511(16) yes
C630 . H6301 . 0.950 no
C630 . H6302 . 0.950 no
C631 . C641 . 1.524(14) yes
C631 . H6311 . 0.950 no
C631 . H6312 . 0.950 no
C640 . C650 . 1.478(15) yes
C640 . H6401 . 0.950 no
C640 . H6402 . 0.950 no
C641 . C651 . 1.537(15) yes
C641 . H6411 . 0.950 no
C641 . H6412 . 0.950 no
C650 . C660 . 1.531(9) yes
C650 . H6501 . 0.950 no
C650 . H6502 . 0.950 no
C651 . C661 . 1.505(9) yes
C651 . H6511 . 0.950 no
C651 . H6512 . 0.950 no
C660 . H6601 . 0.950 no
C660 . H6602 . 0.950 no
C661 . H6611 . 0.950 no
C661 . H6612 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . B1 . C12 . 105.1(3) yes
N1 . B1 . C13 . 106.1(3) yes
C12 . B1 . C13 . 109.5(3) yes
N1 . B1 . C19 . 105.3(3) yes
C12 . B1 . C19 . 115.4(3) yes
C13 . B1 . C19 . 114.4(3) yes
N3 . B2 . C36 . 105.4(3) yes
N3 . B2 . C37 . 106.9(3) yes
C36 . B2 . C37 . 112.2(3) yes
N3 . B2 . C43 . 104.3(3) yes
C36 . B2 . C43 . 112.6(3) yes
C37 . B2 . C43 . 114.5(3) yes
B1 . N1 . S1 . 126.5(3) yes
B1 . N1 . C1 . 124.7(3) yes
S1 . N1 . C1 . 108.4(3) yes
S1 . N2 . C2 . 108.7(3) yes
B2 . N3 . S2 . 127.2(3) yes
B2 . N3 . C25 . 124.4(3) yes
S2 . N3 . C25 . 108.0(2) yes
S2 . N4 . C26 . 108.8(3) yes
N1 . S1 . N2 . 98.18(19) yes
N3 . S2 . N4 . 98.44(17) yes
N1 . C1 . C2 . 111.9(4) yes
N1 . C1 . C6 . 124.6(3) yes
C2 . C1 . C6 . 123.4(4) yes
C1 . C2 . N2 . 112.8(4) yes
C1 . C2 . C3 . 119.6(4) yes
N2 . C2 . C3 . 127.6(4) yes
C2 . C3 . C4 . 117.1(4) yes
C2 . C3 . H31 . 121.4 no
C4 . C3 . H31 . 121.5 no
C3 . C4 . C5 . 122.9(5) yes
C3 . C4 . H41 . 118.5 no
C5 . C4 . H41 . 118.6 no
C4 . C5 . C6 . 122.8(4) yes
C4 . C5 . H51 . 118.6 no
C6 . C5 . H51 . 118.6 no
C1 . C6 . C5 . 114.0(4) yes
C1 . C6 . C7 . 119.0(4) yes
C5 . C6 . C7 . 127.0(4) yes
C6 . C7 . C8 . 119.5(3) yes
C6 . C7 . C12 . 119.3(3) yes
C8 . C7 . C12 . 121.2(3) yes
C7 . C8 . C9 . 120.2(3) yes
C7 . C8 . H81 . 119.9 no
C9 . C8 . H81 . 119.9 no
C8 . C9 . C10 . 119.4(3) yes
C8 . C9 . C50 . 129.9(3) yes
C10 . C9 . C50 . 110.7(3) yes
C9 . C10 . C11 . 120.2(3) yes
C9 . C10 . C34 . 108.6(3) yes
C11 . C10 . C34 . 131.2(3) yes
C10 . C11 . C12 . 121.7(3) yes
C10 . C11 . H111 . 119.1 no
C12 . C11 . H111 . 119.2 no
B1 . C12 . C7 . 125.5(3) yes
B1 . C12 . C11 . 117.1(3) yes
C7 . C12 . C11 . 117.2(3) yes
B1 . C13 . C14 . 123.2(3) yes
B1 . C13 . C18 . 120.7(3) yes
C14 . C13 . C18 . 115.8(3) yes
C13 . C14 . C15 . 122.7(4) yes
C13 . C14 . H141 . 118.7 no
C15 . C14 . H141 . 118.7 no
C14 . C15 . C16 . 119.5(4) yes
C14 . C15 . H151 . 120.2 no
C16 . C15 . H151 . 120.3 no
C15 . C16 . C17 . 120.3(4) yes
C15 . C16 . H161 . 119.8 no
C17 . C16 . H161 . 119.9 no
C16 . C17 . C18 . 119.8(4) yes
C16 . C17 . H171 . 120.1 no
C18 . C17 . H171 . 120.1 no
C13 . C18 . C17 . 122.0(4) yes
C13 . C18 . H181 . 118.9 no
C17 . C18 . H181 . 119.1 no
B1 . C19 . C20 . 122.1(3) yes
B1 . C19 . C24 . 122.0(3) yes
C20 . C19 . C24 . 115.6(4) yes
C19 . C20 . C21 . 122.4(4) yes
C19 . C20 . H201 . 118.8 no
C21 . C20 . H201 . 118.8 no
C20 . C21 . C22 . 120.2(4) yes
C20 . C21 . H211 . 119.9 no
C22 . C21 . H211 . 119.9 no
C21 . C22 . C23 . 119.4(4) yes
C21 . C22 . H221 . 120.4 no
C23 . C22 . H221 . 120.2 no
C22 . C23 . C24 . 120.1(4) yes
C22 . C23 . H231 . 120.0 no
C24 . C23 . H231 . 119.9 no
C19 . C24 . C23 . 122.3(4) yes
C19 . C24 . H241 . 118.9 no
C23 . C24 . H241 . 118.8 no
N3 . C25 . C26 . 111.4(3) yes
N3 . C25 . C30 . 124.6(3) yes
C26 . C25 . C30 . 124.0(4) yes
C25 . C26 . N4 . 113.4(4) yes
C25 . C26 . C27 . 119.3(4) yes
N4 . C26 . C27 . 127.4(4) yes
C26 . C27 . C28 . 117.2(4) yes
C26 . C27 . H271 . 121.3 no
C28 . C27 . H271 . 121.5 no
C27 . C28 . C29 . 122.5(4) yes
C27 . C28 . H281 . 118.7 no
C29 . C28 . H281 . 118.8 no
C28 . C29 . C30 . 123.5(4) yes
C28 . C29 . H291 . 118.3 no
C30 . C29 . H291 . 118.2 no
C25 . C30 . C29 . 113.5(3) yes
C25 . C30 . C31 . 119.4(3) yes
C29 . C30 . C31 . 127.1(4) yes
C30 . C31 . C32 . 119.7(3) yes
C30 . C31 . C36 . 119.3(3) yes
C32 . C31 . C36 . 121.0(3) yes
C31 . C32 . C33 . 120.5(3) yes
C31 . C32 . H321 . 119.7 no
C33 . C32 . H321 . 119.7 no
C32 . C33 . C34 . 119.2(3) yes
C32 . C33 . C50 . 129.4(3) yes
C34 . C33 . C50 . 111.5(3) yes
C10 . C34 . C33 . 108.1(3) yes
C10 . C34 . C35 . 131.3(3) yes
C33 . C34 . C35 . 120.5(3) yes
C34 . C35 . C36 . 121.7(3) yes
C34 . C35 . H351 . 119.2 no
C36 . C35 . H351 . 119.2 no
B2 . C36 . C35 . 117.2(3) yes
B2 . C36 . C31 . 125.7(3) yes
C35 . C36 . C31 . 117.1(3) yes
B2 . C37 . C38 . 121.7(4) yes
B2 . C37 . C42 . 122.5(4) yes
C38 . C37 . C42 . 115.7(4) yes
C37 . C38 . C39 . 122.5(5) yes
C37 . C38 . H381 . 118.8 no
C39 . C38 . H381 . 118.6 no
C38 . C39 . C40 . 119.7(5) yes
C38 . C39 . H391 . 120.1 no
C40 . C39 . H391 . 120.2 no
C39 . C40 . C41 . 119.5(5) yes
C39 . C40 . H401 . 120.2 no
C41 . C40 . H401 . 120.3 no
C40 . C41 . C42 . 120.6(5) yes
C40 . C41 . H411 . 119.7 no
C42 . C41 . H411 . 119.7 no
C37 . C42 . C41 . 122.0(5) yes
C37 . C42 . H421 . 119.0 no
C41 . C42 . H421 . 119.0 no
B2 . C43 . C44 . 120.9(3) yes
B2 . C43 . C48 . 122.8(3) yes
C44 . C43 . C48 . 116.2(4) yes
C43 . C44 . C45 . 122.0(4) yes
C43 . C44 . H441 . 119.0 no
C45 . C44 . H441 . 119.0 no
C44 . C45 . C46 . 120.3(4) yes
C44 . C45 . H451 . 119.8 no
C46 . C45 . H451 . 119.9 no
C45 . C46 . C47 . 119.2(4) yes
C45 . C46 . H461 . 120.5 no
C47 . C46 . H461 . 120.3 no
C46 . C47 . C48 . 120.6(4) yes
C46 . C47 . H471 . 119.8 no
C48 . C47 . H471 . 119.6 no
C43 . C48 . C47 . 121.6(4) yes
C43 . C48 . H481 . 119.2 no
C47 . C48 . H481 . 119.2 no
C9 . C50 . C33 . 101.0(3) yes
C9 . C50 . C51 . 111.7(3) yes
C33 . C50 . C51 . 111.2(3) yes
C9 . C50 . C61 . 112.1(3) yes
C33 . C50 . C61 . 111.7(3) yes
C51 . C50 . C61 . 109.0(3) yes
C50 . C51 . C52 . 115.6(3) yes
C50 . C51 . H511 . 107.9 no
C52 . C51 . H511 . 107.8 no
C50 . C51 . H512 . 107.9 no
C52 . C51 . H512 . 108.0 no
H511 . C51 . H512 . 109.5 no
C51 . C52 . C53 . 117.4(4) yes
C51 . C52 . H521 . 107.5 no
C53 . C52 . H521 . 107.5 no
C51 . C52 . H522 . 107.3 no
C53 . C52 . H522 . 107.4 no
H521 . C52 . H522 . 109.5 no
C52 . C53 . C54 . 119.2(4) yes
C52 . C53 . H531 . 106.9 no
C54 . C53 . H531 . 107.2 no
C52 . C53 . H532 . 107.0 no
C54 . C53 . H532 . 106.8 no
H531 . C53 . H532 . 109.5 no
C53 . C54 . C550 . 109.3(8) yes
C53 . C54 . C551 . 123.3(9) yes
C550 . C54 . C551 . 20.2(10) yes
C53 . C54 . H541 . 109.4 no
C550 . C54 . H541 . 109.5 no
C551 . C54 . H541 . 112.8 no
C53 . C54 . H542 . 109.8 no
C550 . C54 . H542 . 109.4 no
C551 . C54 . H542 . 89.9 no
H541 . C54 . H542 . 109.5 no
C570 . C58 . C571 . 35.2(7) yes
C570 . C58 . H581 . 109.3 no
C571 . C58 . H581 . 144.5 no
C570 . C58 . H582 . 109.2 no
C571 . C58 . H582 . 90.1 no
H581 . C58 . H582 . 109.5 no
C570 . C58 . H583 . 109.9 no
C571 . C58 . H583 . 90.1 no
H581 . C58 . H583 . 109.5 no
H582 . C58 . H583 . 109.5 no
C50 . C61 . C62 . 116.6(4) yes
C50 . C61 . H611 . 107.7 no
C62 . C61 . H611 . 107.6 no
C50 . C61 . H612 . 107.7 no
C62 . C61 . H612 . 107.7 no
H611 . C61 . H612 . 109.5 no
C61 . C62 . C630 . 128.6(7) yes
C61 . C62 . C631 . 102.0(6) yes
C630 . C62 . C631 . 26.6(5) yes
C61 . C62 . H621 . 104.6 no
C630 . C62 . H621 . 104.2 no
C631 . C62 . H621 . 115.1 no
C61 . C62 . H622 . 104.5 no
C630 . C62 . H622 . 104.8 no
C631 . C62 . H622 . 119.2 no
H621 . C62 . H622 . 109.5 no
C68 . C67 . C660 . 105.5(8) yes
C68 . C67 . C661 . 123.5(10) yes
C660 . C67 . C661 . 27.6(7) yes
C68 . C67 . H671 . 110.4 no
C660 . C67 . H671 . 110.7 no
C661 . C67 . H671 . 115.5 no
C68 . C67 . H672 . 110.3 no
C660 . C67 . H672 . 110.4 no
C661 . C67 . H672 . 83.7 no
H671 . C67 . H672 . 109.5 no
C67 . C68 . H681 . 109.7 no
C67 . C68 . H682 . 109.3 no
H681 . C68 . H682 . 109.5 no
C67 . C68 . H683 . 109.4 no
H681 . C68 . H683 . 109.5 no
H682 . C68 . H683 . 109.5 no
C54 . C550 . C560 . 116.5(12) yes
C54 . C550 . H5501 . 107.6 no
C560 . C550 . H5501 . 108.3 no
C54 . C550 . H5502 . 107.7 no
C560 . C550 . H5502 . 107.2 no
H5501 . C550 . H5502 . 109.5 no
C54 . C551 . C561 . 120.3(16) yes
C54 . C551 . H5511 . 105.9 no
C561 . C551 . H5511 . 106.7 no
C54 . C551 . H5512 . 107.2 no
C561 . C551 . H5512 . 106.9 no
H5511 . C551 . H5512 . 109.5 no
C551 . C561 . C571 . 102.9(17) yes
C551 . C561 . H5611 . 110.7 no
C571 . C561 . H5611 . 110.9 no
C551 . C561 . H5612 . 111.1 no
C571 . C561 . H5612 . 111.6 no
H5611 . C561 . H5612 . 109.5 no
C550 . C560 . C570 . 131.8(12) yes
C550 . C560 . H5601 . 103.1 no
C570 . C560 . H5601 . 102.9 no
C550 . C560 . H5602 . 104.2 no
C570 . C560 . H5602 . 104.3 no
H5601 . C560 . H5602 . 109.5 no
C560 . C570 . C58 . 122.4(13) yes
C560 . C570 . H5701 . 106.7 no
C58 . C570 . H5701 . 105.9 no
C560 . C570 . H5702 . 105.5 no
C58 . C570 . H5702 . 106.5 no
H5701 . C570 . H5702 . 109.5 no
C58 . C571 . C561 . 99.6(13) yes
C58 . C571 . H5711 . 111.6 no
C561 . C571 . H5711 . 112.4 no
C58 . C571 . H5712 . 111.9 no
C561 . C571 . H5712 . 111.6 no
H5711 . C571 . H5712 . 109.5 no
C62 . C630 . C640 . 120.6(11) yes
C62 . C630 . H6301 . 106.8 no
C640 . C630 . H6301 . 107.3 no
C62 . C630 . H6302 . 106.1 no
C640 . C630 . H6302 . 106.3 no
H6301 . C630 . H6302 . 109.5 no
C62 . C631 . C641 . 108.5(8) yes
C62 . C631 . H6311 . 109.7 no
C641 . C631 . H6311 . 109.7 no
C62 . C631 . H6312 . 109.7 no
C641 . C631 . H6312 . 109.8 no
H6311 . C631 . H6312 . 109.5 no
C630 . C640 . C650 . 115.8(12) yes
C630 . C640 . H6401 . 107.6 no
C650 . C640 . H6401 . 107.6 no
C630 . C640 . H6402 . 108.3 no
C650 . C640 . H6402 . 107.9 no
H6401 . C640 . H6402 . 109.5 no
C631 . C641 . C651 . 111.9(10) yes
C631 . C641 . H6411 . 108.8 no
C651 . C641 . H6411 . 108.6 no
C631 . C641 . H6412 . 108.7 no
C651 . C641 . H6412 . 109.3 no
H6411 . C641 . H6412 . 109.5 no
C640 . C650 . C660 . 125.6(11) yes
C640 . C650 . H6501 . 105.7 no
C660 . C650 . H6501 . 105.1 no
C640 . C650 . H6502 . 105.1 no
C660 . C650 . H6502 . 105.5 no
H6501 . C650 . H6502 . 109.5 no
C641 . C651 . C661 . 105.2(10) yes
C641 . C651 . H6511 . 110.9 no
C661 . C651 . H6511 . 111.1 no
C641 . C651 . H6512 . 110.3 no
C661 . C651 . H6512 . 109.8 no
H6511 . C651 . H6512 . 109.5 no
C650 . C660 . C67 . 115.0(10) yes
C650 . C660 . H6601 . 108.2 no
C67 . C660 . H6601 . 108.1 no
C650 . C660 . H6602 . 107.7 no
C67 . C660 . H6602 . 108.3 no
H6601 . C660 . H6602 . 109.5 no
C67 . C661 . C651 . 105.9(9) yes
C67 . C661 . H6611 . 109.5 no
C651 . C661 . H6611 . 109.9 no
C67 . C661 . H6612 . 111.0 no
C651 . C661 . H6612 . 111.0 no
H6611 . C661 . H6612 . 109.5 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C651 . H6601 . C68 . 133(2) 0.727 2.551 3.091(9) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 05/02/15 at 14:39:20
#
#LIST     12                                                                    
BLOCK SCALE X'S, B(1, U'S) UNTIL C(68) 
CONT C(550, U'S, OCC) UNTIL C(661) 
EQUIV C(550, OCC) C(551, OCC) C(560, OCC) C(561, OCC) C(570, OCC) 
CONT C(571, OCC) 
WEIGHT -1 C(550, OCC) C(560, OCC) C(570, OCC) 
EQUIV C(630, OCC) C(631, OCC) C(640, OCC) C(641, OCC) 
CONT C(650, OCC) C(651, OCC) C(660, OCC) C(661, OCC) 
WEIGHT -1 C(630, OCC) C(640, OCC) 
CONT C(650, OCC) C(660, OCC) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) 
RIDE C   (  47,X'S) H   ( 471,X'S) 
RIDE C   (  48,X'S) H   ( 481,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) H   ( 512,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) H   ( 522,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) H   ( 532,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) H   ( 542,X'S) 
RIDE C   (  58,X'S) H   ( 581,X'S) H   ( 582,X'S) H   ( 583,X'S) 
RIDE C   (  61,X'S) H   ( 611,X'S) H   ( 612,X'S) 
RIDE C   (  62,X'S) H   ( 621,X'S) H   ( 622,X'S) 
RIDE C   (  67,X'S) H   (671,X'S) H   (672,X'S) 
RIDE C   (  68,X'S) H   ( 681,X'S) H   ( 682,X'S) H   ( 683,X'S) 
RIDE C   ( 550,X'S) H   (5501,X'S) H   (5502,X'S) 
RIDE C   ( 551,X'S) H   (5511,X'S) H   (5512,X'S) 
RIDE C   ( 560,X'S) H   (5601,X'S) H   (5602,X'S) 
RIDE C   ( 561,X'S) H   (5611,X'S) H   (5612,X'S) 
RIDE C   ( 570,X'S) H   (5701,X'S) H   (5702,X'S) 
RIDE C   ( 571,X'S) H   (5711,X'S) H   (5712,X'S) 
RIDE C   ( 630,X'S) H   (6301,X'S) H   (6302,X'S) 
RIDE C   ( 631,X'S) H   (6311,X'S) H   (6312,X'S) 
RIDE C   ( 640,X'S) H   (6401,X'S) H   (6402,X'S) 
RIDE C   ( 641,X'S) H   (6411,X'S) H   (6412,X'S) 
RIDE C   ( 650,X'S) H   (6501,X'S) H   (6502,X'S) 
RIDE C   ( 651,X'S) H   (6511,X'S) H   (6512,X'S) 
RIDE C   ( 660,X'S) H   (6601,X'S) H   (6602,X'S) 
RIDE C   ( 661,X'S) H   (6611,X'S) H   (6612,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 05/02/15 at 14:39:20
#
#LIST     16                                                                    
REM DIST 1.5, 0.03 = C(550) TO C(560) 
DIST 1.5, 0.03 = C(551) TO C(561) 
REM DIST 1.53, 0.01 = C(560) TO C(570) 
DIST 1.5, 0.03 = C(561) TO C(571) 
REM DIST 1.5, 0.05 = C(570) TO C(58) 
REM DIST 1.5, 0.03 = C(571) TO C(58) 
REM DIST 1.53, 0.05 = C(62) TO C(630) 
REM DIST 1.53, 0.05 = C(630) TO C(640) 
DIST 1.53, 0.05 = C(640) TO C(650) 
DIST 1.53, 0.01 = C(650) TO C(660) 
DIST 1.53, 0.01 = C(660) TO C(67) 
DIST 1.53, 0.02 = C(67) TO C(68) 
DIST 1.53, 0.05 = C(62) TO C(631) 
REM DIST 1.53, 0.05 = C(631) TO C(641) 
DIST 1.53, 0.05 = C(641) TO C(651) 
DIST 1.53, 0.01 = C(651) TO C(661) 
DIST 1.53, 0.01 = C(661) TO C(67) 
DIST 1.53, 0.05 = C(67) TO C(68) 
REM ANGLE 117.0, 0.4 = C(550) TO C(560) TO C(570) 
REM ANGLE 117.0, 0.4 = C(551) TO C(561) TO C(571) 
REM ANGLE 117.0, 0.4 = C(560) TO C(570) TO C(58) 
U(IJ) 0.0, 0.01 = C(54) TO C(550) 
U(IJ) 0.0, 0.01 = C(54) TO C(551) 
U(IJ) 0.0, 0.01 = C(551) TO C(550) 
U(IJ) 0.0, 0.01 = C(561) TO C(560) 
U(IJ) 0.0, 0.01 = C(550) TO C(560) 
U(IJ) 0.0, 0.01 = C(551) TO C(561) 
U(IJ) 0.0, 0.01 = C(571) TO C(570) 
U(IJ) 0.0, 0.01 = C(630) TO C(631) 
U(IJ) 0.0, 0.01 = C(640) TO C(641) 
U(IJ) 0.0, 0.01 = C(650) TO C(660) 
U(IJ) 0.0, 0.02 = C(651) TO C(661) 
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1050923'
_audit_update_record             
;
2015-02-23 deposited with the CCDC.
2015-06-12 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   14.5445(3)
_cell_length_b                   22.7136(6)
_cell_length_c                   19.7133(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.039(2)
_cell_angle_gamma                90
_cell_volume                     6448.5(3)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0090 0.0039 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C71 H56 B2 F20 N4 O2 S2 
# Dc =      1.51 Fooo =   2992.00 Mu =     17.18 M =   1462.97
# Found Formula = C71 H56 B2 F20 N4 O2 S2 
# Dc =      1.51 FOOO =   2992.00 Mu =     17.18 M =   1462.96

_chemical_formula_sum            'C71 H56 B2 F20 N4 O2 S2'
_chemical_formula_moiety         'C65 H44 B2 F20 N4 S2, 2(C3 H6 O)'
_chemical_compound_source        'University of Manchester'
_chemical_formula_weight         1462.96


_cell_measurement_reflns_used    17711
_cell_measurement_theta_min      2.9670
_cell_measurement_theta_max      73.6380
_cell_measurement_temperature    100

_exptl_crystal_description       needle
_exptl_crystal_colour            'dark pink'
_exptl_crystal_size_min          0.03
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_max          0.65

_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2992
_exptl_absorpt_coefficient_mu    1.718

# Sheldrick geometric approximatio 1.00 1.00 
_exptl_absorpt_correction_T_min  0.50458
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   86.01  266.01   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   73.8672 -125.7912 180

#__ type_ start__ end____ width___ exp.time_
  2 phi      1.35  307.59   1.0008   10.0000
omega____ theta____ kappa____ phi______ frames
 160.6497   85.0000   73.8672     -     306

#__ type_ start__ end____ width___ exp.time_
  3 omega   82.21  269.21   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   73.8672  -20.7898 187

#__ type_ start__ end____ width___ exp.time_
  4 phi     87.46  264.60   1.0008   10.0000
omega____ theta____ kappa____ phi______ frames
 -46.7703  -35.0000   73.8672     -     177

#__ type_ start__ end____ width___ exp.time_
  5 phi   -137.69  151.58   1.0009   30.0000
omega____ theta____ kappa____ phi______ frames
 111.1696  110.5000   73.8672     -     289

#__ type_ start__ end____ width___ exp.time_
  6 omega  -15.16  119.84   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.0000   73.8672  114.2100 135

#__ type_ start__ end____ width___ exp.time_
  7 omega   53.97  128.96   0.9998   10.0000
omega____ theta____ kappa____ phi______ frames
    -       83.0000   73.8672   -5.7905 75

#__ type_ start__ end____ width___ exp.time_
  8 omega   53.21  154.20   0.9999   10.0000
omega____ theta____ kappa____ phi______ frames
    -       83.0000   73.8672 -110.7900 101

#__ type_ start__ end____ width___ exp.time_
  9 omega   86.36  267.36   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   73.8672   19.2097 181

#__ type_ start__ end____ width___ exp.time_
 10 omega  126.56  198.56   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       80.0000   73.8672   29.2103 72

#__ type_ start__ end____ width___ exp.time_
 11 phi     82.54  328.77   1.0009   30.0000
omega____ theta____ kappa____ phi______ frames
 134.1596  105.0000   73.8672     -     246

#__ type_ start__ end____ width___ exp.time_
 12 phi     22.13  317.36   1.0008   10.0000
omega____ theta____ kappa____ phi______ frames
  71.2396   90.0000   73.8672     -     295

#__ type_ start__ end____ width___ exp.time_
 13 phi    -25.79  333.43   1.0006   30.0000
omega____ theta____ kappa____ phi______ frames
  84.2097  110.0000   73.8672     -     359

;
_diffrn_measurement_method       'ω and π scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'CrysAlisPro, Agilent Technologies (2013)'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies (2013)'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies (2013)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'Ortep3 v. 2.02 (LJ Farrugia, 1997)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      100
_diffrn_reflns_number            61798
_reflns_number_total             12885
_diffrn_reflns_av_R_equivalents  0.097
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 12885 
# Theoretical number of reflections is about 26425 


_diffrn_reflns_theta_min         2.985
_diffrn_reflns_theta_max         74.627
_diffrn_measured_fraction_theta_max 0.974

_diffrn_reflns_theta_full        69.761
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_reflns_limit_h_min              -17
_reflns_limit_h_max              17
_reflns_limit_k_min              0
_reflns_limit_k_max              27
_reflns_limit_l_min              0
_reflns_limit_l_max              24

_oxford_diffrn_Wilson_B_factor   2.64
_oxford_diffrn_Wilson_scale      0.65

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.61
_refine_diff_density_max         1.20


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_refine_ls_number_reflns         12834
_refine_ls_number_restraints     0
_refine_ls_number_parameters     910
_oxford_refine_ls_R_factor_ref   0.0992
_refine_ls_wR_factor_ref         0.2067
_refine_ls_goodness_of_fit_ref   0.9865
_refine_ls_shift/su_max          0.0004361
_refine_ls_shift/su_mean         0.0000343


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        12834
_refine_ls_R_factor_all          0.0992
_refine_ls_wR_factor_all         0.2067

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                9196
_refine_ls_R_factor_gt           0.0724
_refine_ls_wR_factor_gt          0.1884

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.11P)² +11.43P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.6789(2) 0.25016(16) 0.77525(19) 0.0270 1.0000 Uani . . . . . .
C2 C 0.6536(3) 0.18937(17) 0.7738(2) 0.0312 1.0000 Uani . . . . . .
C3 C 0.5872(3) 0.16822(18) 0.7199(2) 0.0357 1.0000 Uani . . . . . .
C4 C 0.5501(2) 0.20769(17) 0.6730(2) 0.0324 1.0000 Uani . . . . . .
C5 C 0.5744(2) 0.26820(17) 0.6759(2) 0.0317 1.0000 Uani . . . . . .
C6 C 0.6394(2) 0.29182(16) 0.72632(19) 0.0282 1.0000 Uani . . . . . .
C7 C 0.6642(2) 0.35441(16) 0.73505(19) 0.0270 1.0000 Uani . . . . . .
C8 C 0.6221(3) 0.39731(17) 0.6882(2) 0.0324 1.0000 Uani . . . . . .
C9 C 0.6395(2) 0.45588(17) 0.6995(2) 0.0309 1.0000 Uani . . . . . .
C10 C 0.6968(2) 0.47350(16) 0.76041(18) 0.0268 1.0000 Uani . . . . . .
C11 C 0.7410(2) 0.43184(15) 0.80482(18) 0.0243 1.0000 Uani . . . . . .
C12 C 0.7281(2) 0.37155(15) 0.79287(18) 0.0246 1.0000 Uani . . . . . .
C13 C 0.8965(2) 0.31881(16) 0.83286(18) 0.0257 1.0000 Uani . . . . . .
C14 C 0.9350(3) 0.33908(16) 0.77712(19) 0.0295 1.0000 Uani . . . . . .
C15 C 1.0276(3) 0.33105(18) 0.7686(2) 0.0347 1.0000 Uani . . . . . .
C16 C 1.0855(2) 0.30035(18) 0.8179(2) 0.0362 1.0000 Uani . . . . . .
C17 C 1.0513(3) 0.27855(18) 0.8738(2) 0.0337 1.0000 Uani . . . . . .
C18 C 0.9588(2) 0.28775(16) 0.88028(19) 0.0294 1.0000 Uani . . . . . .
C19 C 0.7746(2) 0.34453(15) 0.92340(18) 0.0247 1.0000 Uani . . . . . .
C20 C 0.8354(2) 0.38053(16) 0.96591(19) 0.0263 1.0000 Uani . . . . . .
C21 C 0.8195(3) 0.39979(17) 1.02988(19) 0.0315 1.0000 Uani . . . . . .
C22 C 0.7397(3) 0.38419(19) 1.05484(19) 0.0344 1.0000 Uani . . . . . .
C23 C 0.6763(3) 0.34899(19) 1.0148(2) 0.0348 1.0000 Uani . . . . . .
C24 C 0.6945(2) 0.33069(17) 0.95172(19) 0.0290 1.0000 Uani . . . . . .
C25 C 0.6935(2) 0.76091(16) 0.79243(19) 0.0268 1.0000 Uani . . . . . .
C26 C 0.6786(3) 0.82293(16) 0.7924(2) 0.0312 1.0000 Uani . . . . . .
C27 C 0.6103(3) 0.84835(18) 0.7424(2) 0.0360 1.0000 Uani . . . . . .
C28 C 0.5619(3) 0.81101(17) 0.6973(2) 0.0338 1.0000 Uani . . . . . .
C29 C 0.5778(2) 0.74889(17) 0.6979(2) 0.0298 1.0000 Uani . . . . . .
C30 C 0.6432(2) 0.72192(16) 0.74449(18) 0.0264 1.0000 Uani . . . . . .
C31 C 0.6628(2) 0.65813(16) 0.74991(18) 0.0254 1.0000 Uani . . . . . .
C32 C 0.6158(2) 0.61871(16) 0.70191(18) 0.0272 1.0000 Uani . . . . . .
C33 C 0.6348(2) 0.55968(16) 0.70679(19) 0.0276 1.0000 Uani . . . . . .
C34 C 0.6955(2) 0.53793(16) 0.76378(18) 0.0247 1.0000 Uani . . . . . .
C35 C 0.7422(2) 0.57660(15) 0.81049(18) 0.0248 1.0000 Uani . . . . . .
C36 C 0.7296(2) 0.63722(15) 0.80331(18) 0.0236 1.0000 Uani . . . . . .
C37 C 0.9040(2) 0.68210(15) 0.83542(18) 0.0256 1.0000 Uani . . . . . .
C38 C 0.9308(2) 0.66532(16) 0.7736(2) 0.0287 1.0000 Uani . . . . . .
C39 C 1.0212(3) 0.67051(17) 0.7589(2) 0.0321 1.0000 Uani . . . . . .
C40 C 1.0889(3) 0.69390(17) 0.8077(2) 0.0354 1.0000 Uani . . . . . .
C41 C 1.0659(3) 0.71281(18) 0.8688(2) 0.0354 1.0000 Uani . . . . . .
C42 C 0.9749(2) 0.70720(17) 0.8816(2) 0.0304 1.0000 Uani . . . . . .
C43 C 0.7892(2) 0.65848(15) 0.93336(18) 0.0250 1.0000 Uani . . . . . .
C44 C 0.8493(2) 0.61986(16) 0.97180(19) 0.0288 1.0000 Uani . . . . . .
C45 C 0.8354(3) 0.59876(17) 1.0359(2) 0.0327 1.0000 Uani . . . . . .
C46 C 0.7578(3) 0.61469(18) 1.06334(19) 0.0334 1.0000 Uani . . . . . .
C47 C 0.6946(3) 0.65239(18) 1.0269(2) 0.0323 1.0000 Uani . . . . . .
C48 C 0.7118(2) 0.67286(16) 0.96395(19) 0.0275 1.0000 Uani . . . . . .
C50 C 0.6042(3) 0.50979(17) 0.6567(2) 0.0332 1.0000 Uani . . . . . .
C51 C 0.6549(3) 0.5162(2) 0.5918(2) 0.0393 1.0000 Uani . . . . . .
C52 C 0.7590(3) 0.5296(2) 0.6043(2) 0.0407 1.0000 Uani . . . . . .
C53 C 0.8005(3) 0.5415(2) 0.5383(2) 0.0421 1.0000 Uani . . . . . .
C54 C 0.8999(3) 0.5668(2) 0.5528(2) 0.0466 1.0000 Uani . . . . . .
C55 C 0.9449(3) 0.5772(2) 0.4890(2) 0.0414 1.0000 Uani . . . . . .
C56 C 1.0431(3) 0.6013(2) 0.5037(3) 0.0471 1.0000 Uani . . . . . .
C57 C 1.0887(3) 0.6102(2) 0.4404(3) 0.0482 1.0000 Uani . . . . . .
C58 C 1.1903(3) 0.6298(2) 0.4544(3) 0.0510 1.0000 Uani . . . . . .
C61 C 0.4996(3) 0.50806(18) 0.6330(2) 0.0345 1.0000 Uani . . . . . .
C62 C 0.4419(3) 0.50719(19) 0.6900(2) 0.0368 1.0000 Uani . . . . . .
C63 C 0.3368(3) 0.50388(18) 0.6650(2) 0.0356 1.0000 Uani . . . . . .
C64 C 0.2773(3) 0.50701(19) 0.7216(2) 0.0381 1.0000 Uani . . . . . .
C65 C 0.1722(3) 0.50545(18) 0.6977(2) 0.0333 1.0000 Uani . . . . . .
C66 C 0.1163(2) 0.50653(18) 0.7570(2) 0.0337 1.0000 Uani . . . . . .
C67 C 0.0119(2) 0.50512(18) 0.7352(2) 0.0346 1.0000 Uani . . . . . .
C68 C -0.0422(3) 0.5046(2) 0.7954(3) 0.0434 1.0000 Uani . . . . . .
C70 C 0.5620(3) 0.50040(18) 0.9333(2) 0.0355 1.0000 Uani . . . . . .
C71 C 0.5332(3) 0.5581(2) 0.9003(3) 0.0447 1.0000 Uani . . . . . .
C72 C 0.5214(3) 0.4469(2) 0.8977(3) 0.0463 1.0000 Uani . . . . . .
C80 C 0.5734(3) 0.8294(2) 0.9919(2) 0.0447 1.0000 Uani . . . . . .
C81 C 0.6606(3) 0.8158(2) 1.0414(2) 0.0509 1.0000 Uani . . . . . .
C82 C 0.4822(4) 0.8183(3) 1.0155(3) 0.0616 1.0000 Uani . . . . . .
B1 B 0.7876(2) 0.32640(17) 0.8454(2) 0.0229 1.0000 Uani . . . . . .
B2 B 0.7970(3) 0.67869(17) 0.8549(2) 0.0243 1.0000 Uani . . . . . .
F1 F 0.88323(15) 0.36798(11) 0.72531(11) 0.0373 1.0000 Uani . . . . . .
F2 F 1.06069(17) 0.35156(12) 0.71315(14) 0.0483 1.0000 Uani . . . . . .
F3 F 1.17469(15) 0.29157(12) 0.80930(15) 0.0506 1.0000 Uani . . . . . .
F4 F 1.10727(16) 0.24777(12) 0.92139(14) 0.0496 1.0000 Uani . . . . . .
F5 F 0.92844(15) 0.26406(10) 0.93571(11) 0.0351 1.0000 Uani . . . . . .
F6 F 0.91467(14) 0.39899(10) 0.94449(11) 0.0351 1.0000 Uani . . . . . .
F7 F 0.88218(17) 0.43379(11) 1.06803(12) 0.0436 1.0000 Uani . . . . . .
F8 F 0.72214(18) 0.40305(12) 1.11577(12) 0.0462 1.0000 Uani . . . . . .
F9 F 0.59581(17) 0.33409(13) 1.03658(13) 0.0495 1.0000 Uani . . . . . .
F10 F 0.62651(14) 0.29822(11) 0.91435(12) 0.0385 1.0000 Uani . . . . . .
F11 F 0.86955(14) 0.64341(10) 0.72247(11) 0.0341 1.0000 Uani . . . . . .
F12 F 1.04295(16) 0.65404(11) 0.69784(13) 0.0425 1.0000 Uani . . . . . .
F13 F 1.17636(15) 0.69944(12) 0.79406(15) 0.0491 1.0000 Uani . . . . . .
F14 F 1.13084(15) 0.73653(12) 0.91634(14) 0.0466 1.0000 Uani . . . . . .
F15 F 0.95553(15) 0.72769(10) 0.94200(11) 0.0351 1.0000 Uani . . . . . .
F16 F 0.92473(15) 0.60015(10) 0.94723(12) 0.0354 1.0000 Uani . . . . . .
F17 F 0.89692(17) 0.56165(11) 1.07044(12) 0.0449 1.0000 Uani . . . . . .
F18 F 0.74191(18) 0.59362(12) 1.12432(12) 0.0447 1.0000 Uani . . . . . .
F19 F 0.61695(16) 0.66780(11) 1.05211(12) 0.0428 1.0000 Uani . . . . . .
F20 F 0.64494(14) 0.70860(10) 0.93092(11) 0.0342 1.0000 Uani . . . . . .
N1 N 0.7440(2) 0.26216(13) 0.82984(15) 0.0263 1.0000 Uani . . . . . .
N2 N 0.6981(3) 0.15805(15) 0.82617(18) 0.0385 1.0000 Uani . . . . . .
N3 N 0.76028(19) 0.74496(13) 0.84328(15) 0.0260 1.0000 Uani . . . . . .
N4 N 0.7344(2) 0.85167(14) 0.84167(18) 0.0354 1.0000 Uani . . . . . .
O1 O 0.6157(2) 0.49751(15) 0.98675(18) 0.0543 1.0000 Uani . . . . . .
O2 O 0.5778(3) 0.84932(19) 0.93519(18) 0.0646 1.0000 Uani . . . . . .
S1 S 0.76798(7) 0.20053(4) 0.87341(5) 0.0346 1.0000 Uani . . . . . .
S2 S 0.79905(6) 0.80477(4) 0.88554(5) 0.0315 1.0000 Uani . . . . . .
H31 H 0.5713 0.1288 0.7172 0.0417 1.0000 Uiso R . . . . .
H41 H 0.5066 0.1951 0.6368 0.0393 1.0000 Uiso R . . . . .
H51 H 0.5447 0.2933 0.6418 0.0390 1.0000 Uiso R . . . . .
H81 H 0.5818 0.3856 0.6490 0.0392 1.0000 Uiso R . . . . .
H111 H 0.7810 0.4437 0.8436 0.0300 1.0000 Uiso R . . . . .
H271 H 0.5985 0.8884 0.7412 0.0432 1.0000 Uiso R . . . . .
H281 H 0.5164 0.8270 0.6644 0.0410 1.0000 Uiso R . . . . .
H291 H 0.5421 0.7252 0.6643 0.0359 1.0000 Uiso R . . . . .
H321 H 0.5730 0.6328 0.6658 0.0341 1.0000 Uiso R . . . . .
H351 H 0.7841 0.5621 0.8470 0.0303 1.0000 Uiso R . . . . .
H511 H 0.6256 0.5484 0.5632 0.0491 1.0000 Uiso R . . . . .
H512 H 0.6476 0.4795 0.5681 0.0491 1.0000 Uiso R . . . . .
H521 H 0.7683 0.5652 0.6346 0.0514 1.0000 Uiso R . . . . .
H522 H 0.7918 0.4938 0.6259 0.0512 1.0000 Uiso R . . . . .
H531 H 0.7595 0.5693 0.5070 0.0521 1.0000 Uiso R . . . . .
H532 H 0.8032 0.4999 0.5155 0.0515 1.0000 Uiso R . . . . .
H541 H 0.8983 0.6066 0.5741 0.0589 1.0000 Uiso R . . . . .
H542 H 0.9423 0.5399 0.5835 0.0593 1.0000 Uiso R . . . . .
H551 H 0.9454 0.5401 0.4620 0.0526 1.0000 Uiso R . . . . .
H552 H 0.9075 0.6071 0.4609 0.0518 1.0000 Uiso R . . . . .
H561 H 1.0429 0.6380 0.5276 0.0575 1.0000 Uiso R . . . . .
H562 H 1.0794 0.5729 0.5323 0.0569 1.0000 Uiso R . . . . .
H571 H 1.0867 0.5716 0.4174 0.0602 1.0000 Uiso R . . . . .
H572 H 1.0512 0.6395 0.4108 0.0602 1.0000 Uiso R . . . . .
H581 H 1.2146 0.6322 0.4097 0.0803 1.0000 Uiso R . . . . .
H582 H 1.2219 0.5984 0.4837 0.0802 1.0000 Uiso R . . . . .
H583 H 1.1964 0.6685 0.4787 0.0803 1.0000 Uiso R . . . . .
H611 H 0.4823 0.5440 0.6048 0.0439 1.0000 Uiso R . . . . .
H612 H 0.4850 0.4717 0.6043 0.0443 1.0000 Uiso R . . . . .
H621 H 0.4601 0.4741 0.7201 0.0453 1.0000 Uiso R . . . . .
H622 H 0.4528 0.5428 0.7171 0.0453 1.0000 Uiso R . . . . .
H631 H 0.3189 0.5360 0.6332 0.0432 1.0000 Uiso R . . . . .
H632 H 0.3229 0.4671 0.6383 0.0441 1.0000 Uiso R . . . . .
H641 H 0.2902 0.5442 0.7461 0.0460 1.0000 Uiso R . . . . .
H642 H 0.2930 0.4742 0.7528 0.0463 1.0000 Uiso R . . . . .
H651 H 0.1566 0.5398 0.6689 0.0397 1.0000 Uiso R . . . . .
H652 H 0.1581 0.4702 0.6706 0.0400 1.0000 Uiso R . . . . .
H661 H 0.1304 0.5416 0.7846 0.0406 1.0000 Uiso R . . . . .
H662 H 0.1308 0.4718 0.7854 0.0406 1.0000 Uiso R . . . . .
H671 H -0.0022 0.4706 0.7069 0.0421 1.0000 Uiso R . . . . .
H672 H -0.0028 0.5396 0.7068 0.0424 1.0000 Uiso R . . . . .
H681 H -0.1059 0.5039 0.7793 0.0649 1.0000 Uiso R . . . . .
H682 H -0.0293 0.5394 0.8238 0.0646 1.0000 Uiso R . . . . .
H683 H -0.0282 0.4701 0.8234 0.0647 1.0000 Uiso R . . . . .
H711 H 0.5594 0.5901 0.9281 0.0683 1.0000 Uiso R . . . . .
H712 H 0.4671 0.5613 0.8960 0.0682 1.0000 Uiso R . . . . .
H713 H 0.5517 0.5607 0.8549 0.0676 1.0000 Uiso R . . . . .
H721 H 0.5368 0.4129 0.9265 0.0711 1.0000 Uiso R . . . . .
H722 H 0.4553 0.4515 0.8895 0.0710 1.0000 Uiso R . . . . .
H723 H 0.5460 0.4427 0.8548 0.0710 1.0000 Uiso R . . . . .
H811 H 0.6707 0.8486 1.0753 0.0790 1.0000 Uiso R . . . . .
H812 H 0.7148 0.8109 1.0161 0.0792 1.0000 Uiso R . . . . .
H813 H 0.6497 0.7790 1.0666 0.0790 1.0000 Uiso R . . . . .
H821 H 0.4735 0.8407 1.0575 0.0958 1.0000 Uiso R . . . . .
H822 H 0.4304 0.8280 0.9799 0.0958 1.0000 Uiso R . . . . .
H823 H 0.4769 0.7767 1.0272 0.0962 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.244(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.428(5) yes
C1 . C6 . 1.414(5) yes
C1 . N1 . 1.358(5) yes
C2 . C3 . 1.417(5) yes
C2 . N2 . 1.343(5) yes
C3 . C4 . 1.345(6) yes
C3 . H31 . 0.924 no
C4 . C5 . 1.418(5) yes
C4 . H41 . 0.930 no
C5 . C6 . 1.381(5) yes
C5 . H51 . 0.940 no
C6 . C7 . 1.471(5) yes
C7 . C8 . 1.421(5) yes
C7 . C12 . 1.421(5) yes
C8 . C9 . 1.367(5) yes
C8 . H81 . 0.941 no
C9 . C10 . 1.419(5) yes
C9 . C50 . 1.535(5) yes
C10 . C11 . 1.385(5) yes
C10 . C34 . 1.465(5) yes
C11 . C12 . 1.398(5) yes
C11 . H111 . 0.934 no
C12 . B1 . 1.620(5) yes
C13 . C14 . 1.380(5) yes
C13 . C18 . 1.398(5) yes
C13 . B1 . 1.646(5) yes
C14 . C15 . 1.393(5) yes
C14 . F1 . 1.351(4) yes
C15 . C16 . 1.382(6) yes
C15 . F2 . 1.338(5) yes
C16 . C17 . 1.363(6) yes
C16 . F3 . 1.347(4) yes
C17 . C18 . 1.386(5) yes
C17 . F4 . 1.349(4) yes
C18 . F5 . 1.347(4) yes
C19 . C20 . 1.395(5) yes
C19 . C24 . 1.396(5) yes
C19 . B1 . 1.628(5) yes
C20 . C21 . 1.384(5) yes
C20 . F6 . 1.349(4) yes
C21 . C22 . 1.370(6) yes
C21 . F7 . 1.342(4) yes
C22 . C23 . 1.381(6) yes
C22 . F8 . 1.333(4) yes
C23 . C24 . 1.373(5) yes
C23 . F9 . 1.345(4) yes
C24 . F10 . 1.364(4) yes
C25 . C26 . 1.425(5) yes
C25 . C30 . 1.421(5) yes
C25 . N3 . 1.345(5) yes
C26 . C27 . 1.422(5) yes
C26 . N4 . 1.344(5) yes
C27 . C28 . 1.353(6) yes
C27 . H271 . 0.925 no
C28 . C29 . 1.430(5) yes
C28 . H281 . 0.932 no
C29 . C30 . 1.371(5) yes
C29 . H291 . 0.948 no
C30 . C31 . 1.478(5) yes
C31 . C32 . 1.409(5) yes
C31 . C36 . 1.411(5) yes
C32 . C33 . 1.370(5) yes
C32 . H321 . 0.934 no
C33 . C34 . 1.417(5) yes
C33 . C50 . 1.528(5) yes
C34 . C35 . 1.381(5) yes
C35 . C36 . 1.394(5) yes
C35 . H351 . 0.935 no
C36 . B2 . 1.614(5) yes
C37 . C38 . 1.385(5) yes
C37 . C42 . 1.398(5) yes
C37 . B2 . 1.657(5) yes
C38 . C39 . 1.389(5) yes
C38 . F11 . 1.344(4) yes
C39 . C40 . 1.383(6) yes
C39 . F12 . 1.340(5) yes
C40 . C41 . 1.364(6) yes
C40 . F13 . 1.342(4) yes
C41 . C42 . 1.388(5) yes
C41 . F14 . 1.346(4) yes
C42 . F15 . 1.344(4) yes
C43 . C44 . 1.387(5) yes
C43 . C48 . 1.388(5) yes
C43 . B2 . 1.632(5) yes
C44 . C45 . 1.393(5) yes
C44 . F16 . 1.336(4) yes
C45 . C46 . 1.366(6) yes
C45 . F17 . 1.343(4) yes
C46 . C47 . 1.382(6) yes
C46 . F18 . 1.344(4) yes
C47 . C48 . 1.381(5) yes
C47 . F19 . 1.342(4) yes
C48 . F20 . 1.361(4) yes
C50 . C51 . 1.570(6) yes
C50 . C61 . 1.528(5) yes
C51 . C52 . 1.531(6) yes
C51 . H511 . 0.984 no
C51 . H512 . 0.954 no
C52 . C53 . 1.534(6) yes
C52 . H521 . 1.002 no
C52 . H522 . 1.006 no
C53 . C54 . 1.545(6) yes
C53 . H531 . 1.016 no
C53 . H532 . 1.048 no
C54 . C55 . 1.514(6) yes
C54 . H541 . 0.999 no
C54 . H542 . 1.007 no
C55 . C56 . 1.520(6) yes
C55 . H551 . 0.998 no
C55 . H552 . 0.990 no
C56 . C57 . 1.507(7) yes
C56 . H561 . 0.958 no
C56 . H562 . 0.964 no
C57 . C58 . 1.532(6) yes
C57 . H571 . 0.986 no
C57 . H572 . 0.995 no
C58 . H581 . 0.995 no
C58 . H582 . 0.990 no
C58 . H583 . 0.999 no
C61 . C62 . 1.494(6) yes
C61 . H611 . 1.001 no
C61 . H612 . 1.007 no
C62 . C63 . 1.541(5) yes
C62 . H621 . 0.971 no
C62 . H622 . 0.969 no
C63 . C64 . 1.506(6) yes
C63 . H631 . 0.973 no
C63 . H632 . 0.992 no
C64 . C65 . 1.535(5) yes
C64 . H641 . 0.977 no
C64 . H642 . 0.972 no
C65 . C66 . 1.514(5) yes
C65 . H651 . 0.974 no
C65 . H652 . 0.969 no
C66 . C67 . 1.520(5) yes
C66 . H661 . 0.969 no
C66 . H662 . 0.974 no
C67 . C68 . 1.513(6) yes
C67 . H671 . 0.968 no
C67 . H672 . 0.969 no
C68 . H681 . 0.936 no
C68 . H682 . 0.972 no
C68 . H683 . 0.965 no
C70 . C71 . 1.498(6) yes
C70 . C72 . 1.485(6) yes
C70 . O1 . 1.221(5) yes
C71 . H711 . 0.956 no
C71 . H712 . 0.956 no
C71 . H713 . 0.970 no
C72 . H721 . 0.965 no
C72 . H722 . 0.958 no
C72 . H723 . 0.967 no
C80 . C81 . 1.520(6) yes
C80 . C82 . 1.488(7) yes
C80 . O2 . 1.216(6) yes
C81 . H811 . 0.999 no
C81 . H812 . 0.996 no
C81 . H813 . 0.995 no
C82 . H821 . 0.995 no
C82 . H822 . 0.981 no
C82 . H823 . 0.978 no
B1 . N1 . 1.604(5) yes
B2 . N3 . 1.603(5) yes
N1 . S1 . 1.654(3) yes
N2 . S1 . 1.602(3) yes
N3 . S2 . 1.651(3) yes
N4 . S2 . 1.594(3) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . C6 . 123.7(3) yes
C2 . C1 . N1 . 111.0(3) yes
C6 . C1 . N1 . 125.3(3) yes
C1 . C2 . C3 . 119.3(4) yes
C1 . C2 . N2 . 113.7(3) yes
C3 . C2 . N2 . 127.0(4) yes
C2 . C3 . C4 . 117.1(4) yes
C2 . C3 . H31 . 120.7 no
C4 . C3 . H31 . 122.2 no
C3 . C4 . C5 . 123.0(4) yes
C3 . C4 . H41 . 119.1 no
C5 . C4 . H41 . 117.9 no
C4 . C5 . C6 . 123.2(4) yes
C4 . C5 . H51 . 118.2 no
C6 . C5 . H51 . 118.7 no
C1 . C6 . C5 . 113.8(3) yes
C1 . C6 . C7 . 119.8(3) yes
C5 . C6 . C7 . 126.3(3) yes
C6 . C7 . C8 . 120.7(3) yes
C6 . C7 . C12 . 118.7(3) yes
C8 . C7 . C12 . 120.5(3) yes
C7 . C8 . C9 . 120.6(3) yes
C7 . C8 . H81 . 120.1 no
C9 . C8 . H81 . 119.3 no
C8 . C9 . C10 . 119.1(3) yes
C8 . C9 . C50 . 130.3(3) yes
C10 . C9 . C50 . 110.6(3) yes
C9 . C10 . C11 . 120.5(3) yes
C9 . C10 . C34 . 108.1(3) yes
C11 . C10 . C34 . 131.4(3) yes
C10 . C11 . C12 . 121.6(3) yes
C10 . C11 . H111 . 120.2 no
C12 . C11 . H111 . 118.2 no
C7 . C12 . C11 . 117.5(3) yes
C7 . C12 . B1 . 124.8(3) yes
C11 . C12 . B1 . 117.7(3) yes
C14 . C13 . C18 . 113.8(3) yes
C14 . C13 . B1 . 126.2(3) yes
C18 . C13 . B1 . 119.9(3) yes
C13 . C14 . C15 . 124.0(4) yes
C13 . C14 . F1 . 121.3(3) yes
C15 . C14 . F1 . 114.7(3) yes
C14 . C15 . C16 . 119.0(4) yes
C14 . C15 . F2 . 121.1(4) yes
C16 . C15 . F2 . 119.8(3) yes
C15 . C16 . C17 . 119.8(3) yes
C15 . C16 . F3 . 119.3(4) yes
C17 . C16 . F3 . 121.0(4) yes
C16 . C17 . C18 . 119.2(4) yes
C16 . C17 . F4 . 119.9(3) yes
C18 . C17 . F4 . 120.9(4) yes
C13 . C18 . C17 . 124.1(4) yes
C13 . C18 . F5 . 119.3(3) yes
C17 . C18 . F5 . 116.6(3) yes
C20 . C19 . C24 . 112.7(3) yes
C20 . C19 . B1 . 124.6(3) yes
C24 . C19 . B1 . 122.3(3) yes
C19 . C20 . C21 . 124.1(3) yes
C19 . C20 . F6 . 119.5(3) yes
C21 . C20 . F6 . 116.5(3) yes
C20 . C21 . C22 . 120.2(3) yes
C20 . C21 . F7 . 120.4(3) yes
C22 . C21 . F7 . 119.4(3) yes
C21 . C22 . C23 . 118.5(3) yes
C21 . C22 . F8 . 121.3(4) yes
C23 . C22 . F8 . 120.3(4) yes
C22 . C23 . C24 . 119.6(3) yes
C22 . C23 . F9 . 120.3(3) yes
C24 . C23 . F9 . 120.0(4) yes
C19 . C24 . C23 . 124.9(3) yes
C19 . C24 . F10 . 119.2(3) yes
C23 . C24 . F10 . 115.8(3) yes
C26 . C25 . C30 . 123.5(3) yes
C26 . C25 . N3 . 111.1(3) yes
C30 . C25 . N3 . 125.4(3) yes
C25 . C26 . C27 . 119.5(4) yes
C25 . C26 . N4 . 113.8(3) yes
C27 . C26 . N4 . 126.6(4) yes
C26 . C27 . C28 . 116.8(4) yes
C26 . C27 . H271 . 121.7 no
C28 . C27 . H271 . 121.5 no
C27 . C28 . C29 . 123.0(4) yes
C27 . C28 . H281 . 117.8 no
C29 . C28 . H281 . 119.2 no
C28 . C29 . C30 . 122.9(4) yes
C28 . C29 . H291 . 118.8 no
C30 . C29 . H291 . 118.4 no
C25 . C30 . C29 . 114.3(3) yes
C25 . C30 . C31 . 119.1(3) yes
C29 . C30 . C31 . 126.5(3) yes
C30 . C31 . C32 . 120.3(3) yes
C30 . C31 . C36 . 119.3(3) yes
C32 . C31 . C36 . 120.4(3) yes
C31 . C32 . C33 . 120.0(3) yes
C31 . C32 . H321 . 120.1 no
C33 . C32 . H321 . 119.8 no
C32 . C33 . C34 . 119.6(3) yes
C32 . C33 . C50 . 130.0(3) yes
C34 . C33 . C50 . 110.3(3) yes
C10 . C34 . C33 . 108.8(3) yes
C10 . C34 . C35 . 131.1(3) yes
C33 . C34 . C35 . 120.1(3) yes
C34 . C35 . C36 . 121.0(3) yes
C34 . C35 . H351 . 119.8 no
C36 . C35 . H351 . 119.1 no
C31 . C36 . C35 . 118.4(3) yes
C31 . C36 . B2 . 124.6(3) yes
C35 . C36 . B2 . 116.9(3) yes
C38 . C37 . C42 . 114.4(3) yes
C38 . C37 . B2 . 125.5(3) yes
C42 . C37 . B2 . 119.9(3) yes
C37 . C38 . C39 . 123.4(4) yes
C37 . C38 . F11 . 121.5(3) yes
C39 . C38 . F11 . 115.1(3) yes
C38 . C39 . C40 . 119.4(4) yes
C38 . C39 . F12 . 120.8(3) yes
C40 . C39 . F12 . 119.8(3) yes
C39 . C40 . C41 . 119.7(3) yes
C39 . C40 . F13 . 119.9(4) yes
C41 . C40 . F13 . 120.3(4) yes
C40 . C41 . C42 . 119.3(4) yes
C40 . C41 . F14 . 120.4(3) yes
C42 . C41 . F14 . 120.3(4) yes
C37 . C42 . C41 . 123.7(4) yes
C37 . C42 . F15 . 119.4(3) yes
C41 . C42 . F15 . 116.9(3) yes
C44 . C43 . C48 . 113.5(3) yes
C44 . C43 . B2 . 125.0(3) yes
C48 . C43 . B2 . 120.9(3) yes
C43 . C44 . C45 . 123.5(3) yes
C43 . C44 . F16 . 120.1(3) yes
C45 . C44 . F16 . 116.4(3) yes
C44 . C45 . C46 . 120.0(3) yes
C44 . C45 . F17 . 120.3(4) yes
C46 . C45 . F17 . 119.6(3) yes
C45 . C46 . C47 . 119.0(3) yes
C45 . C46 . F18 . 121.0(4) yes
C47 . C46 . F18 . 120.0(4) yes
C46 . C47 . C48 . 119.0(3) yes
C46 . C47 . F19 . 120.2(3) yes
C48 . C47 . F19 . 120.8(3) yes
C43 . C48 . C47 . 124.8(3) yes
C43 . C48 . F20 . 120.1(3) yes
C47 . C48 . F20 . 115.1(3) yes
C9 . C50 . C33 . 101.0(3) yes
C9 . C50 . C51 . 111.3(3) yes
C33 . C50 . C51 . 109.3(3) yes
C9 . C50 . C61 . 113.0(3) yes
C33 . C50 . C61 . 113.8(3) yes
C51 . C50 . C61 . 108.4(3) yes
C50 . C51 . C52 . 117.0(3) yes
C50 . C51 . H511 . 108.6 no
C52 . C51 . H511 . 106.5 no
C50 . C51 . H512 . 106.6 no
C52 . C51 . H512 . 107.1 no
H511 . C51 . H512 . 111.1 no
C51 . C52 . C53 . 113.3(4) yes
C51 . C52 . H521 . 107.7 no
C53 . C52 . H521 . 109.2 no
C51 . C52 . H522 . 107.9 no
C53 . C52 . H522 . 106.3 no
H521 . C52 . H522 . 112.5 no
C52 . C53 . C54 . 112.1(4) yes
C52 . C53 . H531 . 110.9 no
C54 . C53 . H531 . 109.6 no
C52 . C53 . H532 . 104.3 no
C54 . C53 . H532 . 108.9 no
H531 . C53 . H532 . 110.8 no
C53 . C54 . C55 . 113.9(4) yes
C53 . C54 . H541 . 109.7 no
C55 . C54 . H541 . 104.2 no
C53 . C54 . H542 . 111.4 no
C55 . C54 . H542 . 107.1 no
H541 . C54 . H542 . 110.2 no
C54 . C55 . C56 . 113.7(4) yes
C54 . C55 . H551 . 110.3 no
C56 . C55 . H551 . 109.2 no
C54 . C55 . H552 . 107.8 no
C56 . C55 . H552 . 106.7 no
H551 . C55 . H552 . 109.1 no
C55 . C56 . C57 . 113.6(4) yes
C55 . C56 . H561 . 109.9 no
C57 . C56 . H561 . 108.8 no
C55 . C56 . H562 . 107.1 no
C57 . C56 . H562 . 107.8 no
H561 . C56 . H562 . 109.5 no
C56 . C57 . C58 . 114.5(4) yes
C56 . C57 . H571 . 105.9 no
C58 . C57 . H571 . 107.8 no
C56 . C57 . H572 . 107.9 no
C58 . C57 . H572 . 110.3 no
H571 . C57 . H572 . 110.3 no
C57 . C58 . H581 . 108.0 no
C57 . C58 . H582 . 104.6 no
H581 . C58 . H582 . 111.2 no
C57 . C58 . H583 . 111.1 no
H581 . C58 . H583 . 111.0 no
H582 . C58 . H583 . 110.6 no
C50 . C61 . C62 . 114.3(3) yes
C50 . C61 . H611 . 108.1 no
C62 . C61 . H611 . 107.8 no
C50 . C61 . H612 . 108.4 no
C62 . C61 . H612 . 108.4 no
H611 . C61 . H612 . 109.8 no
C61 . C62 . C63 . 113.3(3) yes
C61 . C62 . H621 . 109.5 no
C63 . C62 . H621 . 109.4 no
C61 . C62 . H622 . 109.6 no
C63 . C62 . H622 . 107.3 no
H621 . C62 . H622 . 107.5 no
C62 . C63 . C64 . 114.0(3) yes
C62 . C63 . H631 . 109.5 no
C64 . C63 . H631 . 108.2 no
C62 . C63 . H632 . 109.2 no
C64 . C63 . H632 . 109.7 no
H631 . C63 . H632 . 105.8 no
C63 . C64 . C65 . 115.0(4) yes
C63 . C64 . H641 . 108.4 no
C65 . C64 . H641 . 106.6 no
C63 . C64 . H642 . 108.9 no
C65 . C64 . H642 . 108.2 no
H641 . C64 . H642 . 109.7 no
C64 . C65 . C66 . 112.4(3) yes
C64 . C65 . H651 . 107.6 no
C66 . C65 . H651 . 109.3 no
C64 . C65 . H652 . 108.2 no
C66 . C65 . H652 . 110.2 no
H651 . C65 . H652 . 109.0 no
C65 . C66 . C67 . 113.9(3) yes
C65 . C66 . H661 . 110.6 no
C67 . C66 . H661 . 107.4 no
C65 . C66 . H662 . 109.5 no
C67 . C66 . H662 . 105.8 no
H661 . C66 . H662 . 109.3 no
C66 . C67 . C68 . 112.8(3) yes
C66 . C67 . H671 . 107.6 no
C68 . C67 . H671 . 110.8 no
C66 . C67 . H672 . 106.1 no
C68 . C67 . H672 . 111.3 no
H671 . C67 . H672 . 107.9 no
C67 . C68 . H681 . 109.4 no
C67 . C68 . H682 . 111.4 no
H681 . C68 . H682 . 108.3 no
C67 . C68 . H683 . 111.3 no
H681 . C68 . H683 . 107.4 no
H682 . C68 . H683 . 108.9 no
C71 . C70 . C72 . 116.2(4) yes
C71 . C70 . O1 . 121.9(4) yes
C72 . C70 . O1 . 121.9(4) yes
C70 . C71 . H711 . 110.4 no
C70 . C71 . H712 . 108.7 no
H711 . C71 . H712 . 108.0 no
C70 . C71 . H713 . 110.9 no
H711 . C71 . H713 . 110.0 no
H712 . C71 . H713 . 108.7 no
C70 . C72 . H721 . 109.3 no
C70 . C72 . H722 . 108.3 no
H721 . C72 . H722 . 109.4 no
C70 . C72 . H723 . 108.8 no
H721 . C72 . H723 . 110.6 no
H722 . C72 . H723 . 110.3 no
C81 . C80 . C82 . 117.7(4) yes
C81 . C80 . O2 . 121.3(4) yes
C82 . C80 . O2 . 121.0(4) yes
C80 . C81 . H811 . 108.0 no
C80 . C81 . H812 . 110.4 no
H811 . C81 . H812 . 111.4 no
C80 . C81 . H813 . 108.3 no
H811 . C81 . H813 . 108.1 no
H812 . C81 . H813 . 110.5 no
C80 . C82 . H821 . 113.3 no
C80 . C82 . H822 . 111.4 no
H821 . C82 . H822 . 107.9 no
C80 . C82 . H823 . 109.8 no
H821 . C82 . H823 . 106.0 no
H822 . C82 . H823 . 108.1 no
C13 . B1 . C19 . 114.2(3) yes
C13 . B1 . C12 . 114.2(3) yes
C19 . B1 . C12 . 108.7(3) yes
C13 . B1 . N1 . 103.8(3) yes
C19 . B1 . N1 . 108.4(3) yes
C12 . B1 . N1 . 107.0(3) yes
C37 . B2 . C43 . 115.2(3) yes
C37 . B2 . C36 . 112.9(3) yes
C43 . B2 . C36 . 108.5(3) yes
C37 . B2 . N3 . 103.2(3) yes
C43 . B2 . N3 . 109.5(3) yes
C36 . B2 . N3 . 107.3(3) yes
B1 . N1 . C1 . 123.2(3) yes
B1 . N1 . S1 . 128.4(2) yes
C1 . N1 . S1 . 108.3(2) yes
C2 . N2 . S1 . 109.0(3) yes
B2 . N3 . C25 . 123.5(3) yes
B2 . N3 . S2 . 128.1(2) yes
C25 . N3 . S2 . 108.3(2) yes
C26 . N4 . S2 . 108.5(3) yes
N1 . S1 . N2 . 97.89(17) yes
N3 . S2 . N4 . 98.17(16) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C5 . H51 . O2 3_646 162.48(13) 0.940 2.518 3.425(6) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 11/09/14 at 16:13:12
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) H   ( 512,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) H   ( 522,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) H   ( 532,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) H   ( 542,X'S) 
RIDE C   (  55,X'S) H   ( 552,X'S) H   ( 551,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) H   ( 562,X'S) 
RIDE C   (  57,X'S) H   ( 572,X'S) H   ( 571,X'S) 
RIDE C   (  58,X'S) H   ( 581,X'S) H   ( 583,X'S) H   ( 582,X'S) 
RIDE C   (  61,X'S) H   ( 611,X'S) H   ( 612,X'S) 
RIDE C   (  62,X'S) H   ( 622,X'S) H   ( 621,X'S) 
RIDE C   (  63,X'S) H   ( 631,X'S) H   ( 632,X'S) 
RIDE C   (  64,X'S) H   ( 641,X'S) H   ( 642,X'S) 
RIDE C   (  65,X'S) H   ( 651,X'S) H   ( 652,X'S) 
RIDE C   (  66,X'S) H   ( 661,X'S) H   ( 662,X'S) 
RIDE C   (  67,X'S) H   ( 672,X'S) H   ( 671,X'S) 
RIDE C   (  68,X'S) H   ( 681,X'S) H   ( 682,X'S) H   ( 683,X'S) 
RIDE C   (  71,X'S) H   ( 711,X'S) H   ( 712,X'S) H   ( 713,X'S) 
RIDE C   (  72,X'S) H   ( 721,X'S) H   ( 722,X'S) H   ( 723,X'S) 
RIDE C   (  81,X'S) H   ( 812,X'S) H   ( 811,X'S) H   ( 813,X'S) 
RIDE C   (  82,X'S) H   ( 822,X'S) H   ( 821,X'S) H   ( 823,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 11/09/14 at 16:13:12
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;

# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-3 0 2 x .
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1050963'
_audit_update_record             
;
2015-02-23 deposited with the CCDC.
2015-06-12 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 

Due to a phase transition and delamination of the crystal at 100 K,
the sample was cooled to 220K at which temperature it appeared stable
for prolonged periods.
;
_refine_special_details          Twin
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   6.3487(6)
_cell_length_b                   16.1168(15)
_cell_length_c                   19.3671(17)
_cell_angle_alpha                74.649(8)
_cell_angle_beta                 85.857(8)
_cell_angle_gamma                83.373(8)
_cell_volume                     1896.4(3)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0090 0.0039 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C54 H60 B2 N2 S3 
# Dc =      1.50 Fooo =    736.00 Mu =     21.34 M =    854.90
# Found Formula = C42 H49 B1 N2 S3 
# Dc =      1.21 FOOO =    736.00 Mu =     20.15 M =    688.87

_chemical_formula_sum            'C42 H49 B1 N2 S3'
_chemical_formula_moiety         'C42 H49 B1 N2 S3'
_chemical_compound_source        'University of Manchester'
_chemical_formula_weight         688.87


_cell_measurement_reflns_used    2965
_cell_measurement_theta_min      2.8780
_cell_measurement_theta_max      57.4720
_cell_measurement_temperature    220

_exptl_crystal_description       needle
_exptl_crystal_colour            purple
_exptl_crystal_size_min          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_max          0.50

_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             736
_exptl_absorpt_coefficient_mu    2.015

# Sheldrick geometric approximatio 1.00 1.00 
_exptl_absorpt_correction_T_min  0.34316
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'

_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -104.76   78.24   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -74.5162   73.8669  122.2950 183

#__ type_ start__ end____ width___ exp.time_
  2 omega  -99.53   53.47   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -79.7412   73.8669 -129.6400 153

#__ type_ start__ end____ width___ exp.time_
  3 omega  -87.24   14.76   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -72.4463   73.8669  -27.6087 102

#__ type_ start__ end____ width___ exp.time_
  4 omega  -89.30   68.70   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -79.5141   73.8669  179.5438 158

#__ type_ start__ end____ width___ exp.time_
  5 phi    -13.92  167.20   1.0006   59.9980
omega____ theta____ kappa____ phi______ frames
 -13.4163   -2.6263   73.8669     -     181

#__ type_ start__ end____ width___ exp.time_
  6 omega  -91.93   66.07   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -77.1363   73.8669   79.4963 158

;
_diffrn_measurement_method       'ω and π scans'
# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'Ortep3 v. 2.02 (LJ Farrugia, 1997)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      220
_diffrn_reflns_number            4765
_reflns_number_total             4765
_diffrn_reflns_av_R_equivalents  0.060
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 4765 
# Theoretical number of reflections is about 10437 


_diffrn_reflns_theta_min         2.368
_diffrn_reflns_theta_max         57.604
_diffrn_measured_fraction_theta_max 0.916

_diffrn_reflns_theta_full        51.360
_diffrn_measured_fraction_theta_full 0.976


_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       20
_reflns_limit_h_min              -6
_reflns_limit_h_max              6
_reflns_limit_k_min              -16
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              20

_oxford_diffrn_Wilson_B_factor   4.15
_oxford_diffrn_Wilson_scale      0.26

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.58
_refine_diff_density_max         0.67


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         4733
_refine_ls_number_restraints     0
_refine_ls_number_parameters     434
_oxford_refine_ls_R_factor_ref   0.1482
_refine_ls_wR_factor_ref         0.3498
_refine_ls_goodness_of_fit_ref   0.9336
_refine_ls_shift/su_max          0.0006195
_refine_ls_shift/su_mean         0.0001063


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        4733
_refine_ls_R_factor_all          0.1482
_refine_ls_wR_factor_all         0.3498

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                3194
_refine_ls_R_factor_gt           0.1185
_refine_ls_wR_factor_gt          0.3212

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.247E+04 0.415E+04 0.261E+04 0.113E+04 261. 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.322(5) 1.0827(17) 0.5696(16) 0.2276 1.0000 Uani . . . . . .
C2 C 0.215(5) 1.007(2) 0.5808(16) 0.2441 1.0000 Uani . . . . . .
C3 C 0.061(4) 0.9843(12) 0.6327(12) 0.1621 1.0000 Uani . . . . . .
C4 C -0.024(5) 0.9035(13) 0.6479(12) 0.1846 1.0000 Uani . . . . . .
C5 C -0.211(4) 0.8746(13) 0.7004(13) 0.1658 1.0000 Uani . . . . . .
C6 C -0.297(3) 0.7938(9) 0.7109(10) 0.1426 1.0000 Uani . . . . . .
C7 C -0.443(2) 0.7551(8) 0.7682(9) 0.1115 1.0000 Uani . . . . . .
C8 C -0.4883(15) 0.6632(7) 0.7751(6) 0.0720 1.0000 Uani . . . . . .
C9 C -0.2877(13) 0.6009(6) 0.7830(5) 0.0557 1.0000 Uani . . . . . .
C10 C -0.1773(13) 0.5718(6) 0.7296(4) 0.0542 1.0000 Uani . . . . . .
C11 C 0.0211(13) 0.5236(5) 0.7506(4) 0.0509 1.0000 Uani . . . . . .
C12 C 0.0523(13) 0.5179(6) 0.8227(4) 0.0544 1.0000 Uani . . . . . .
C13 C 0.2345(14) 0.4728(5) 0.8612(4) 0.0544 1.0000 Uani . . . . . .
C14 C 0.3956(14) 0.4336(6) 0.8217(4) 0.0556 1.0000 Uani . . . . . .
C15 C 0.5789(14) 0.3852(6) 0.8529(4) 0.0551 1.0000 Uani . . . . . .
C16 C 0.6170(14) 0.3729(6) 0.9266(4) 0.0542 1.0000 Uani . . . . . .
C17 C 0.4559(14) 0.4103(6) 0.9630(4) 0.0585 1.0000 Uani . . . . . .
C18 C 0.2779(14) 0.4593(5) 0.9319(4) 0.0541 1.0000 Uani . . . . . .
C19 C 0.8089(14) 0.3240(6) 0.9591(5) 0.0597 1.0000 Uani . . . . . .
C20 C 0.8667(15) 0.3129(6) 1.0301(5) 0.0640 1.0000 Uani . . . . . .
C21 C 1.0525(17) 0.2619(6) 1.0470(4) 0.0660 1.0000 Uani . . . . . .
C22 C 1.1512(15) 0.2324(6) 0.9901(5) 0.0628 1.0000 Uani . . . . . .
C23 C 1.3507(16) 0.1749(6) 0.9875(5) 0.0672 1.0000 Uani . . . . . .
C24 C 1.4711(15) 0.1460(6) 1.0548(5) 0.0661 1.0000 Uani . . . . . .
C25 C 1.6713(14) 0.0861(6) 1.0500(5) 0.0613 1.0000 Uani . . . . . .
C26 C 1.7902(16) 0.0556(7) 1.1184(5) 0.0720 1.0000 Uani . . . . . .
C27 C 1.9815(19) -0.0097(7) 1.1121(6) 0.0817 1.0000 Uani . . . . . .
C28 C 2.1115(16) -0.0400(7) 1.1785(6) 0.0730 1.0000 Uani . . . . . .
C29 C 2.3043(17) -0.1039(8) 1.1730(7) 0.0903 1.0000 Uani . . . . . .
C30 C 2.431(3) -0.1299(9) 1.2371(8) 0.1171 1.0000 Uani . . . . . .
C31 C 0.2953(14) 0.5609(6) 0.6350(5) 0.0606 1.0000 Uani . . . . . .
C32 C 0.2311(16) 0.6503(6) 0.6224(5) 0.0649 1.0000 Uani . . . . . .
C33 C 0.3199(19) 0.7114(7) 0.5696(6) 0.0794 1.0000 Uani . . . . . .
C34 C 0.4892(19) 0.6876(7) 0.5252(6) 0.0801 1.0000 Uani . . . . . .
C35 C 0.5564(18) 0.6010(7) 0.5355(5) 0.0771 1.0000 Uani . . . . . .
C36 C 0.4588(14) 0.5389(6) 0.5880(5) 0.0599 1.0000 Uani . . . . . .
C37 C 0.1093(13) 0.4130(6) 0.6660(4) 0.0564 1.0000 Uani . . . . . .
C38 C 0.0065(14) 0.4374(6) 0.6009(4) 0.0595 1.0000 Uani . . . . . .
C39 C -0.0764(16) 0.3774(7) 0.5727(5) 0.0672 1.0000 Uani . . . . . .
C40 C -0.0555(16) 0.2920(7) 0.6087(5) 0.0715 1.0000 Uani . . . . . .
C41 C 0.0410(16) 0.2655(7) 0.6727(5) 0.0713 1.0000 Uani . . . . . .
C42 C 0.1219(13) 0.3259(6) 0.7013(5) 0.0595 1.0000 Uani . . . . . .
S3 S 0.9999(4) 0.26957(15) 0.91613(11) 0.0609 1.0000 Uani . . . . . .
S1 S -0.1564(3) 0.57257(15) 0.86072(11) 0.0590 1.0000 Uani . . . . . .
B1 B 0.1961(15) 0.4863(7) 0.6980(5) 0.0551 1.0000 Uani . . . . . .
N1 N 0.3894(11) 0.4363(5) 0.7503(3) 0.0543 1.0000 Uani . . . . . .
N2 N 0.7080(11) 0.3521(5) 0.8048(4) 0.0598 1.0000 Uani . . . . . .
S2 S 0.6058(4) 0.38110(16) 0.72868(11) 0.0621 1.0000 Uani . . . . . .
H11 H 0.4199 1.0858 0.5297 0.2839 1.0000 Uiso R . . . . .
H12 H 0.3970 1.0799 0.6111 0.2839 1.0000 Uiso R . . . . .
H13 H 0.2217 1.1332 0.5596 0.2839 1.0000 Uiso . . . . . .
H21 H 0.3219 0.9600 0.5879 0.2943 1.0000 Uiso R . . . . .
H22 H 0.1451 1.0135 0.5367 0.2943 1.0000 Uiso . . . . . .
H31 H 0.1197 0.9870 0.6758 0.1982 1.0000 Uiso R . . . . .
H32 H -0.0563 1.0269 0.6221 0.1982 1.0000 Uiso . . . . . .
H41 H 0.0909 0.8619 0.6654 0.2319 1.0000 Uiso R . . . . .
H42 H -0.0591 0.8969 0.6033 0.2319 1.0000 Uiso . . . . . .
H51 H -0.1712 0.8764 0.7463 0.2006 1.0000 Uiso R . . . . .
H52 H -0.3273 0.9179 0.6848 0.2006 1.0000 Uiso . . . . . .
H61 H -0.1766 0.7524 0.7138 0.1705 1.0000 Uiso R . . . . .
H62 H -0.3679 0.7986 0.6682 0.1705 1.0000 Uiso R . . . . .
H71 H -0.3851 0.7560 0.8119 0.1330 1.0000 Uiso R . . . . .
H72 H -0.5742 0.7902 0.7621 0.1330 1.0000 Uiso R . . . . .
H81 H -0.5800 0.6454 0.8161 0.0869 1.0000 Uiso R . . . . .
H82 H -0.5562 0.6615 0.7335 0.0869 1.0000 Uiso R . . . . .
H101 H -0.2275 0.5827 0.6827 0.0655 1.0000 Uiso R . . . . .
H171 H 0.4675 0.4017 1.0131 0.0706 1.0000 Uiso R . . . . .
H181 H 0.1799 0.4856 0.9611 0.0654 1.0000 Uiso R . . . . .
H201 H 0.7836 0.3384 1.0633 0.0777 1.0000 Uiso R . . . . .
H211 H 1.1095 0.2482 1.0931 0.0804 1.0000 Uiso R . . . . .
H231 H 1.4416 0.2050 0.9505 0.0809 1.0000 Uiso R . . . . .
H232 H 1.3153 0.1246 0.9759 0.0809 1.0000 Uiso R . . . . .
H241 H 1.5101 0.1960 1.0660 0.0806 1.0000 Uiso R . . . . .
H242 H 1.3803 0.1167 1.0922 0.0806 1.0000 Uiso R . . . . .
H251 H 1.7636 0.1159 1.0134 0.0744 1.0000 Uiso R . . . . .
H252 H 1.6328 0.0368 1.0377 0.0744 1.0000 Uiso R . . . . .
H261 H 1.8387 0.1041 1.1292 0.0866 1.0000 Uiso R . . . . .
H262 H 1.6963 0.0289 1.1561 0.0866 1.0000 Uiso R . . . . .
H271 H 2.0716 0.0165 1.0731 0.0993 1.0000 Uiso R . . . . .
H272 H 1.9313 -0.0588 1.1028 0.0993 1.0000 Uiso R . . . . .
H281 H 2.1595 0.0094 1.1880 0.0885 1.0000 Uiso R . . . . .
H282 H 2.0214 -0.0668 1.2173 0.0885 1.0000 Uiso R . . . . .
H291 H 2.3926 -0.0779 1.1333 0.1087 1.0000 Uiso R . . . . .
H292 H 2.2565 -0.1542 1.1652 0.1087 1.0000 Uiso R . . . . .
H301 H 2.5480 -0.1696 1.2301 0.1424 1.0000 Uiso R . . . . .
H302 H 2.4815 -0.0803 1.2454 0.1424 1.0000 Uiso R . . . . .
H303 H 2.3453 -0.1566 1.2773 0.1424 1.0000 Uiso R . . . . .
H321 H 0.1207 0.6687 0.6525 0.0786 1.0000 Uiso R . . . . .
H331 H 0.2672 0.7705 0.5625 0.0959 1.0000 Uiso R . . . . .
H341 H 0.5553 0.7301 0.4893 0.0960 1.0000 Uiso R . . . . .
H351 H 0.6705 0.5834 0.5063 0.0935 1.0000 Uiso R . . . . .
H361 H 0.5046 0.4795 0.5924 0.0721 1.0000 Uiso R . . . . .
H381 H -0.0070 0.4966 0.5752 0.0715 1.0000 Uiso R . . . . .
H391 H -0.1471 0.3959 0.5288 0.0818 1.0000 Uiso R . . . . .
H401 H -0.1077 0.2506 0.5891 0.0864 1.0000 Uiso R . . . . .
H411 H 0.0531 0.2061 0.6980 0.0861 1.0000 Uiso R . . . . .
H421 H 0.1872 0.3067 0.7462 0.0718 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          2.61(10)

loop_
_oxford_twin_element_scale_factors
0.736(6)
0.264(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.42(3) yes
C1 . H11 . 0.950 no
C1 . H12 . 0.950 no
C1 . H13 . 0.960 no
C2 . C3 . 1.36(3) yes
C2 . H21 . 0.950 no
C2 . H22 . 0.965 no
C3 . C4 . 1.42(3) yes
C3 . H31 . 0.950 no
C3 . H32 . 0.949 no
C4 . C5 . 1.53(3) yes
C4 . H41 . 0.950 no
C4 . H42 . 0.942 no
C5 . C6 . 1.43(2) yes
C5 . H51 . 0.950 no
C5 . H52 . 0.963 no
C6 . C7 . 1.45(2) yes
C6 . H61 . 0.950 no
C6 . H62 . 0.950 no
C7 . C8 . 1.511(17) yes
C7 . H71 . 0.950 no
C7 . H72 . 0.950 no
C8 . C9 . 1.518(13) yes
C8 . H81 . 0.950 no
C8 . H82 . 0.950 no
C9 . C10 . 1.363(12) yes
C9 . S1 . 1.702(9) yes
C10 . C11 . 1.427(12) yes
C10 . H101 . 0.950 no
C11 . C12 . 1.402(11) yes
C11 . B1 . 1.624(13) yes
C12 . C13 . 1.437(12) yes
C12 . S1 . 1.735(9) yes
C13 . C14 . 1.422(12) yes
C13 . C18 . 1.371(11) yes
C14 . C15 . 1.403(13) yes
C14 . N1 . 1.375(10) yes
C15 . C16 . 1.423(11) yes
C15 . N2 . 1.369(11) yes
C16 . C17 . 1.373(12) yes
C16 . C19 . 1.458(13) yes
C17 . C18 . 1.380(12) yes
C17 . H171 . 0.950 no
C18 . H181 . 0.950 no
C19 . C20 . 1.409(12) yes
C19 . S3 . 1.711(10) yes
C20 . C21 . 1.366(14) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.393(13) yes
C21 . H211 . 0.950 no
C22 . C23 . 1.487(14) yes
C22 . S3 . 1.716(9) yes
C23 . C24 . 1.496(13) yes
C23 . H231 . 0.950 no
C23 . H232 . 0.950 no
C24 . C25 . 1.517(13) yes
C24 . H241 . 0.950 no
C24 . H242 . 0.950 no
C25 . C26 . 1.510(13) yes
C25 . H251 . 0.950 no
C25 . H252 . 0.950 no
C26 . C27 . 1.533(15) yes
C26 . H261 . 0.950 no
C26 . H262 . 0.950 no
C27 . C28 . 1.516(14) yes
C27 . H271 . 0.950 no
C27 . H272 . 0.950 no
C28 . C29 . 1.522(15) yes
C28 . H281 . 0.950 no
C28 . H282 . 0.950 no
C29 . C30 . 1.468(17) yes
C29 . H291 . 0.950 no
C29 . H292 . 0.950 no
C30 . H301 . 0.950 no
C30 . H302 . 0.950 no
C30 . H303 . 0.950 no
C31 . C32 . 1.411(14) yes
C31 . C36 . 1.408(13) yes
C31 . B1 . 1.618(14) yes
C32 . C33 . 1.359(14) yes
C32 . H321 . 0.950 no
C33 . C34 . 1.410(16) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.378(15) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.390(14) yes
C35 . H351 . 0.950 no
C36 . H361 . 0.950 no
C37 . C38 . 1.404(12) yes
C37 . C42 . 1.385(13) yes
C37 . B1 . 1.634(13) yes
C38 . C39 . 1.396(13) yes
C38 . H381 . 0.950 no
C39 . C40 . 1.364(14) yes
C39 . H391 . 0.950 no
C40 . C41 . 1.366(14) yes
C40 . H401 . 0.950 no
C41 . C42 . 1.400(13) yes
C41 . H411 . 0.950 no
C42 . H421 . 0.950 no
B1 . N1 . 1.644(12) yes
N1 . S2 . 1.639(7) yes
N2 . S2 . 1.586(8) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . H11 . 109.0 no
C2 . C1 . H12 . 109.5 no
H11 . C1 . H12 . 109.5 no
C2 . C1 . H13 . 109.7 no
H11 . C1 . H13 . 108.8 no
H12 . C1 . H13 . 110.3 no
C1 . C2 . C3 . 124(3) yes
C1 . C2 . H21 . 105.9 no
C3 . C2 . H21 . 106.4 no
C1 . C2 . H22 . 105.4 no
C3 . C2 . H22 . 104.2 no
H21 . C2 . H22 . 110.3 no
C2 . C3 . C4 . 123(2) yes
C2 . C3 . H31 . 105.3 no
C4 . C3 . H31 . 106.4 no
C2 . C3 . H32 . 107.4 no
C4 . C3 . H32 . 105.6 no
H31 . C3 . H32 . 109.0 no
C3 . C4 . C5 . 126.8(20) yes
C3 . C4 . H41 . 104.5 no
C5 . C4 . H41 . 104.1 no
C3 . C4 . H42 . 105.6 no
C5 . C4 . H42 . 106.4 no
H41 . C4 . H42 . 108.3 no
C4 . C5 . C6 . 124.2(19) yes
C4 . C5 . H51 . 106.6 no
C6 . C5 . H51 . 106.0 no
C4 . C5 . H52 . 105.0 no
C6 . C5 . H52 . 104.9 no
H51 . C5 . H52 . 109.6 no
C5 . C6 . C7 . 127.1(17) yes
C5 . C6 . H61 . 104.6 no
C7 . C6 . H61 . 105.1 no
C5 . C6 . H62 . 105.2 no
C7 . C6 . H62 . 104.7 no
H61 . C6 . H62 . 109.5 no
C6 . C7 . C8 . 118.2(12) yes
C6 . C7 . H71 . 107.0 no
C8 . C7 . H71 . 107.2 no
C6 . C7 . H72 . 107.5 no
C8 . C7 . H72 . 107.3 no
H71 . C7 . H72 . 109.5 no
C7 . C8 . C9 . 112.2(9) yes
C7 . C8 . H81 . 108.9 no
C9 . C8 . H81 . 108.7 no
C7 . C8 . H82 . 108.6 no
C9 . C8 . H82 . 108.8 no
H81 . C8 . H82 . 109.5 no
C8 . C9 . C10 . 126.3(8) yes
C8 . C9 . S1 . 120.6(7) yes
C10 . C9 . S1 . 112.5(7) yes
C9 . C10 . C11 . 113.8(7) yes
C9 . C10 . H101 . 123.1 no
C11 . C10 . H101 . 123.0 no
C10 . C11 . C12 . 110.3(7) yes
C10 . C11 . B1 . 125.6(7) yes
C12 . C11 . B1 . 124.0(8) yes
C11 . C12 . C13 . 124.8(8) yes
C11 . C12 . S1 . 111.8(6) yes
C13 . C12 . S1 . 123.4(6) yes
C12 . C13 . C14 . 116.6(7) yes
C12 . C13 . C18 . 130.1(8) yes
C14 . C13 . C18 . 113.3(8) yes
C13 . C14 . C15 . 122.8(7) yes
C13 . C14 . N1 . 125.0(8) yes
C15 . C14 . N1 . 112.2(8) yes
C14 . C15 . C16 . 121.8(8) yes
C14 . C15 . N2 . 112.3(7) yes
C16 . C15 . N2 . 125.9(8) yes
C15 . C16 . C17 . 113.4(8) yes
C15 . C16 . C19 . 122.2(8) yes
C17 . C16 . C19 . 124.4(8) yes
C16 . C17 . C18 . 124.5(8) yes
C16 . C17 . H171 . 117.8 no
C18 . C17 . H171 . 117.7 no
C17 . C18 . C13 . 124.0(8) yes
C17 . C18 . H181 . 118.0 no
C13 . C18 . H181 . 118.0 no
C16 . C19 . C20 . 126.3(9) yes
C16 . C19 . S3 . 124.7(7) yes
C20 . C19 . S3 . 109.0(7) yes
C19 . C20 . C21 . 114.0(9) yes
C19 . C20 . H201 . 123.1 no
C21 . C20 . H201 . 123.0 no
C20 . C21 . C22 . 113.7(8) yes
C20 . C21 . H211 . 123.1 no
C22 . C21 . H211 . 123.2 no
C21 . C22 . C23 . 129.8(9) yes
C21 . C22 . S3 . 109.7(7) yes
C23 . C22 . S3 . 120.4(7) yes
C22 . C23 . C24 . 116.3(8) yes
C22 . C23 . H231 . 107.7 no
C24 . C23 . H231 . 107.9 no
C22 . C23 . H232 . 107.7 no
C24 . C23 . H232 . 107.7 no
H231 . C23 . H232 . 109.5 no
C23 . C24 . C25 . 114.5(8) yes
C23 . C24 . H241 . 108.1 no
C25 . C24 . H241 . 108.1 no
C23 . C24 . H242 . 108.3 no
C25 . C24 . H242 . 108.3 no
H241 . C24 . H242 . 109.5 no
C24 . C25 . C26 . 114.4(8) yes
C24 . C25 . H251 . 108.3 no
C26 . C25 . H251 . 108.2 no
C24 . C25 . H252 . 108.2 no
C26 . C25 . H252 . 108.2 no
H251 . C25 . H252 . 109.5 no
C25 . C26 . C27 . 112.1(8) yes
C25 . C26 . H261 . 108.8 no
C27 . C26 . H261 . 108.8 no
C25 . C26 . H262 . 108.8 no
C27 . C26 . H262 . 108.8 no
H261 . C26 . H262 . 109.5 no
C26 . C27 . C28 . 114.2(9) yes
C26 . C27 . H271 . 108.3 no
C28 . C27 . H271 . 108.2 no
C26 . C27 . H272 . 108.3 no
C28 . C27 . H272 . 108.3 no
H271 . C27 . H272 . 109.5 no
C27 . C28 . C29 . 115.1(9) yes
C27 . C28 . H281 . 108.0 no
C29 . C28 . H281 . 108.1 no
C27 . C28 . H282 . 107.9 no
C29 . C28 . H282 . 108.1 no
H281 . C28 . H282 . 109.5 no
C28 . C29 . C30 . 114.0(11) yes
C28 . C29 . H291 . 108.4 no
C30 . C29 . H291 . 108.3 no
C28 . C29 . H292 . 108.3 no
C30 . C29 . H292 . 108.3 no
H291 . C29 . H292 . 109.5 no
C29 . C30 . H301 . 109.5 no
C29 . C30 . H302 . 109.5 no
H301 . C30 . H302 . 109.5 no
C29 . C30 . H303 . 109.5 no
H301 . C30 . H303 . 109.5 no
H302 . C30 . H303 . 109.5 no
C32 . C31 . C36 . 115.0(8) yes
C32 . C31 . B1 . 124.8(8) yes
C36 . C31 . B1 . 120.3(8) yes
C31 . C32 . C33 . 123.3(9) yes
C31 . C32 . H321 . 118.5 no
C33 . C32 . H321 . 118.3 no
C32 . C33 . C34 . 120.5(10) yes
C32 . C33 . H331 . 119.7 no
C34 . C33 . H331 . 119.8 no
C33 . C34 . C35 . 118.2(10) yes
C33 . C34 . H341 . 120.9 no
C35 . C34 . H341 . 120.9 no
C34 . C35 . C36 . 120.8(10) yes
C34 . C35 . H351 . 119.6 no
C36 . C35 . H351 . 119.6 no
C31 . C36 . C35 . 122.3(9) yes
C31 . C36 . H361 . 118.9 no
C35 . C36 . H361 . 118.8 no
C38 . C37 . C42 . 116.2(8) yes
C38 . C37 . B1 . 120.1(8) yes
C42 . C37 . B1 . 123.7(8) yes
C37 . C38 . C39 . 122.1(9) yes
C37 . C38 . H381 . 118.9 no
C39 . C38 . H381 . 119.0 no
C38 . C39 . C40 . 119.6(9) yes
C38 . C39 . H391 . 120.2 no
C40 . C39 . H391 . 120.3 no
C39 . C40 . C41 . 120.3(9) yes
C39 . C40 . H401 . 120.0 no
C41 . C40 . H401 . 119.7 no
C40 . C41 . C42 . 120.1(9) yes
C40 . C41 . H411 . 120.1 no
C42 . C41 . H411 . 119.8 no
C41 . C42 . C37 . 121.8(8) yes
C41 . C42 . H421 . 119.1 no
C37 . C42 . H421 . 119.1 no
C22 . S3 . C19 . 93.6(4) yes
C12 . S1 . C9 . 91.6(4) yes
C37 . B1 . C11 . 112.6(7) yes
C37 . B1 . C31 . 111.5(7) yes
C11 . B1 . C31 . 113.7(8) yes
C37 . B1 . N1 . 106.1(7) yes
C11 . B1 . N1 . 104.6(7) yes
C31 . B1 . N1 . 107.5(7) yes
B1 . N1 . C14 . 124.9(7) yes
B1 . N1 . S2 . 127.4(5) yes
C14 . N1 . S2 . 107.7(6) yes
C15 . N2 . S2 . 109.5(6) yes
N1 . S2 . N2 . 98.4(4) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 07/07/14 at 12:05:12
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
SUMFIX ELEMENT SCALES 
RIDE C   (   1,X'S) H   (  11,X'S) H   (  12,X'S) 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   6,X'S) H   (  62,X'S) H   (  61,X'S) 
RIDE C   (   7,X'S) H   (  72,X'S) H   (  71,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) H   (  82,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  23,X'S) H   ( 232,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 242,X'S) H   ( 241,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) H   ( 252,X'S) 
RIDE C   (  26,X'S) H   ( 262,X'S) H   ( 261,X'S) 
RIDE C   (  27,X'S) H   ( 272,X'S) H   ( 271,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) H   ( 282,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) H   ( 292,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) H   ( 302,X'S) H   ( 303,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 07/07/14 at 12:05:12
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
####################################################################### 
# 
# 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_xmji63
_database_code_depnum_ccdc_archive 'CCDC 1062559'
_audit_update_record             
;
2015-04-30 deposited with the CCDC.
2015-06-12 downloaded from the CCDC.
;
_audit_creation_date             2015-04-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        
6,6-dimethyl-8-octyl-3-(5-octylthiophen-2-yl)-6H-5,9-dithia-4,5al4-diaza-6l4-boracyclopenta[e]acenaphthylene
_chemical_formula_moiety         'C32 H45 B N2 S3'
_chemical_formula_sum            'C32 H45 B N2 S3'
_chemical_formula_weight         564.69
_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 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.5240(6)
_cell_length_b                   13.6675(11)
_cell_length_c                   18.0034(17)
_cell_angle_alpha                98.640(7)
_cell_angle_beta                 95.792(8)
_cell_angle_gamma                101.670(8)
_cell_volume                     1539.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4548
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.1330
_cell_measurement_theta_min      2.5190
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.364
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17172
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.355
_diffrn_reflns_theta_min         2.506
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 phi    -25.61  322.24   1.4994   20.0000
omega____ theta____ kappa____ phi______ frames
 -86.4503  -75.0000   73.8669     -     232

#__ type_ start__ end____ width___ exp.time_
  2 phi    -18.89  310.97   1.4994   30.0000
omega____ theta____ kappa____ phi______ frames
  89.2097  113.0000   73.8669     -     220

#__ type_ start__ end____ width___ exp.time_
  3 phi     31.35  263.75   1.4994   30.0000
omega____ theta____ kappa____ phi______ frames
 141.7597   90.0000   73.8669     -     155

#__ type_ start__ end____ width___ exp.time_
  4 omega   81.21  267.21   1.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   73.8669   74.2100 124

#__ type_ start__ end____ width___ exp.time_
  5 omega   83.21  267.71   1.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   73.8669 -170.7919 123

#__ type_ start__ end____ width___ exp.time_
  6 omega   90.64  261.64   1.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   73.8669  -40.7906 114

#__ type_ start__ end____ width___ exp.time_
  7 phi   -112.90  101.51   1.4994   10.0000
omega____ theta____ kappa____ phi______ frames
  76.6294   50.5000   73.8669     -     143

#__ type_ start__ end____ width___ exp.time_
  8 omega   82.94  217.94   1.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      105.0000   73.8669  144.2081 90

#__ type_ start__ end____ width___ exp.time_
  9 omega  144.01  223.51   1.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   73.8669  -75.7912 53

#__ type_ start__ end____ width___ exp.time_
 10 phi     35.03  151.98   1.4994   30.0000
omega____ theta____ kappa____ phi______ frames
 124.3394  110.5000   73.8669     -     78

#__ type_ start__ end____ width___ exp.time_
 11 omega   89.96  200.96   1.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000   73.8669 -125.7919 74

#__ type_ start__ end____ width___ exp.time_
 12 phi    -21.42   91.03   1.4994   20.0000
omega____ theta____ kappa____ phi______ frames
  45.0897  -70.0000   73.8669     -     75

#__ type_ start__ end____ width___ exp.time_
 13 omega  136.77  247.77   1.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   73.8669 -110.7906 74

#__ type_ start__ end____ width___ exp.time_
 14 omega   38.71  152.71   1.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   73.8669  154.2094 76

#__ type_ start__ end____ width___ exp.time_
 15 omega  -62.37   35.13   1.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.0000   73.8669   54.2081 65

#__ type_ start__ end____ width___ exp.time_
 16 omega  -12.64   66.86   1.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   73.8669 -135.7906 53

#__ type_ start__ end____ width___ exp.time_
 17 omega   73.20  154.20   1.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      100.5000   73.8669  -78.2912 54

#__ type_ start__ end____ width___ exp.time_
 18 omega   82.11  190.11   1.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   73.8669   39.2088 72
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and π scans'
_diffrn_orient_matrix_UB_11      -0.0411638000
_diffrn_orient_matrix_UB_12      -0.0178136000
_diffrn_orient_matrix_UB_13      0.0801953000
_diffrn_orient_matrix_UB_21      -0.0829100000
_diffrn_orient_matrix_UB_22      -0.1142215000
_diffrn_orient_matrix_UB_23      -0.0306313000
_diffrn_orient_matrix_UB_31      0.2250798000
_diffrn_orient_matrix_UB_32      -0.0173904000
_diffrn_orient_matrix_UB_33      0.0161929000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3846
_reflns_number_total             5846
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5846
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0868
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1355P)²+2.0701P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2351
_refine_ls_wR_factor_ref         0.2689
_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:
 C8(H8A,H8B), C9(H9A,H9B), C12(H12A,H12B), C15(H15A,H15B), C16(H16A,H16B),
 C18(H18A,H18B), C21(H21A,H21B), C22(H22A,H22B), C27(H27A,H27B), C28(H28A,H28B),
  C30(H30A,H30B), C31(H31A,H31B), C34(H34A,H34B), C35(H35A,H35B)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C17(H17), C19(H19), C24(H24), C25(H25)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C26(H26A,H26B,H26C), C29(H29A,H29B,H29C), C32(H32A,H32B,
 H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.5790(2) 0.92261(8) 0.39046(9) 0.0565(4) Uani 1 1 d . . . . .
S2 S 0.7771(3) 0.49807(10) 0.34199(10) 0.0734(6) Uani 1 1 d . . . . .
S3 S -0.0735(3) 0.67947(11) 0.56837(9) 0.0716(5) Uani 1 1 d . . . . .
C1 C 0.5206(7) 0.7435(3) 0.3953(2) 0.0363(9) Uani 1 1 d . . . . .
N2 N 0.4032(6) 0.8858(3) 0.4431(3) 0.0492(10) Uani 1 1 d . . . . .
C3 C 0.3819(7) 0.7850(3) 0.4402(2) 0.0372(9) Uani 1 1 d . . . . .
N4 N 0.6346(6) 0.8131(2) 0.3618(2) 0.0398(8) Uani 1 1 d . . . . .
C5 C 0.8157(7) 0.6758(3) 0.3040(2) 0.0376(9) Uani 1 1 d . . . . .
C6 C 0.7057(8) 0.6136(3) 0.3464(3) 0.0460(11) Uani 1 1 d . . . . .
C7 C 0.5437(8) 0.6417(3) 0.3898(3) 0.0453(11) Uani 1 1 d . . . . .
C8 C 1.2265(7) 0.4877(3) 0.1942(3) 0.0422(10) Uani 1 1 d . . . . .
H8A H 1.1385 0.5024 0.1510 0.051 Uiso 1 1 calc R . . . .
H8B H 1.3315 0.5508 0.2170 0.051 Uiso 1 1 calc R . . . .
C9 C 1.4836(8) 0.4326(3) 0.1066(3) 0.0434(10) Uani 1 1 d . . . . .
H9A H 1.3988 0.4475 0.0626 0.052 Uiso 1 1 calc R . . . .
H9B H 1.5926 0.4947 0.1284 0.052 Uiso 1 1 calc R . . . .
C10 C 0.2386(8) 0.7206(3) 0.4771(3) 0.0439(10) Uani 1 1 d . . . . .
C11 C 0.9607(9) 0.5307(3) 0.2816(3) 0.0550(14) Uani 1 1 d . . . . .
C12 C -0.4774(7) 0.8348(3) 0.6751(3) 0.0416(10) Uani 1 1 d . . . . .
H12A H -0.5529 0.8531 0.6305 0.050 Uiso 1 1 calc R . . . .
H12B H -0.3652 0.8945 0.6995 0.050 Uiso 1 1 calc R . . . .
C13 C -0.2129(8) 0.7701(4) 0.5974(3) 0.0467(11) Uani 1 1 d . . . . .
C14 C 0.0184(7) 0.8477(3) 0.5249(3) 0.0426(10) Uani 1 1 d . . . . .
H14 H 0.0834 0.9019 0.5017 0.051 Uiso 1 1 calc R . . . .
C15 C -1.0018(7) 0.9427(3) 0.8469(3) 0.0440(10) Uani 1 1 d . . . . .
H15A H -1.0734 0.9665 0.8041 0.053 Uiso 1 1 calc R . . . .
H15B H -0.8943 1.0012 0.8761 0.053 Uiso 1 1 calc R . . . .
C16 C -0.8920(9) 0.8624(4) 0.8154(3) 0.0556(13) Uani 1 1 d . . . . .
H16A H -1.0009 0.8019 0.7901 0.067 Uiso 1 1 calc R . . . .
H16B H -0.8122 0.8426 0.8584 0.067 Uiso 1 1 calc R . . . .
C17 C 0.9625(7) 0.6256(3) 0.2678(3) 0.0423(10) Uani 1 1 d . . . . .
H17 H 1.0546 0.6568 0.2363 0.051 Uiso 1 1 calc R . . . .
C18 C 1.7330(8) 0.3679(4) 0.0197(3) 0.0455(11) Uani 1 1 d . . . . .
H18A H 1.6488 0.3814 -0.0250 0.055 Uiso 1 1 calc R . . . .
H18B H 1.8447 0.4296 0.0396 0.055 Uiso 1 1 calc R . . . .
C19 C -0.1438(7) 0.8553(3) 0.5684(3) 0.0455(11) Uani 1 1 d . . . . .
H19 H -0.2007 0.9141 0.5770 0.055 Uiso 1 1 calc R . . . .
C20 C 0.0777(8) 0.7566(4) 0.5178(3) 0.0447(11) Uani 1 1 d . . . . .
C21 C -0.7414(8) 0.8911(3) 0.7596(3) 0.0439(10) Uani 1 1 d . . . . .
H21A H -0.8208 0.9091 0.7157 0.053 Uiso 1 1 calc R . . . .
H21B H -0.6329 0.9522 0.7842 0.053 Uiso 1 1 calc R . . . .
C22 C 1.0862(11) 0.4558(4) 0.2531(4) 0.074(2) Uani 1 1 d . . . . .
H22A H 0.9870 0.3907 0.2307 0.089 Uiso 1 1 calc R . . . .
H22B H 1.1763 0.4436 0.2969 0.089 Uiso 1 1 calc R . . . .
C23 C 0.9861(8) 0.8745(3) 0.3043(3) 0.0488(12) Uani 1 1 d . . . . .
H23A H 0.9467 0.9395 0.3019 0.073 Uiso 1 1 calc GR . . . .
H23B H 1.0720 0.8600 0.2642 0.073 Uiso 1 1 calc GR . . . .
H23C H 1.0675 0.8779 0.3538 0.073 Uiso 1 1 calc GR . . . .
C24 C 0.2596(10) 0.6212(4) 0.4688(3) 0.0635(16) Uani 1 1 d . . . . .
H24 H 0.1657 0.5750 0.4911 0.076 Uiso 1 1 calc R . . . .
C25 C 0.4133(10) 0.5837(4) 0.4291(4) 0.0678(18) Uani 1 1 d . . . . .
H25 H 0.4259 0.5158 0.4298 0.081 Uiso 1 1 calc R . . . .
C26 C 0.6198(8) 0.7792(4) 0.2158(3) 0.0525(12) Uani 1 1 d . . . . .
H26A H 0.4858 0.7316 0.2162 0.079 Uiso 1 1 calc GR . . . .
H26B H 0.6860 0.7556 0.1720 0.079 Uiso 1 1 calc GR . . . .
H26C H 0.5933 0.8466 0.2123 0.079 Uiso 1 1 calc GR . . . .
C27 C -0.3780(11) 0.7476(5) 0.6491(4) 0.0666(17) Uani 1 1 d . . . . .
H27A H -0.4908 0.6895 0.6224 0.080 Uiso 1 1 calc R . . . .
H27B H -0.3123 0.7265 0.6944 0.080 Uiso 1 1 calc R . . . .
C28 C -0.6322(10) 0.8085(4) 0.7311(3) 0.0609(15) Uani 1 1 d . . . . .
H28A H -0.7414 0.7478 0.7064 0.073 Uiso 1 1 calc R . . . .
H28B H -0.5548 0.7901 0.7752 0.073 Uiso 1 1 calc R . . . .
C29 C 1.9789(10) 0.2967(5) -0.0655(3) 0.0628(15) Uani 1 1 d . . . . .
H29A H 1.8977 0.3064 -0.1116 0.094 Uiso 1 1 calc GR . . . .
H29B H 2.0385 0.2367 -0.0768 0.094 Uiso 1 1 calc GR . . . .
H29C H 2.0936 0.3566 -0.0470 0.094 Uiso 1 1 calc GR . . . .
C30 C -1.1630(9) 0.9080(4) 0.8977(3) 0.0599(14) Uani 1 1 d . . . . .
H30A H -1.2681 0.8483 0.8688 0.072 Uiso 1 1 calc R . . . .
H30B H -1.0904 0.8858 0.9410 0.072 Uiso 1 1 calc R . . . .
C31 C 1.3407(11) 0.4072(4) 0.1656(4) 0.0704(18) Uani 1 1 d . . . . .
H31A H 1.2341 0.3442 0.1437 0.084 Uiso 1 1 calc R . . . .
H31B H 1.4268 0.3927 0.2094 0.084 Uiso 1 1 calc R . . . .
C32 C -1.2784(10) 0.9869(5) 0.9281(3) 0.0656(15) Uani 1 1 d . . . . .
H32A H -1.3607 1.0054 0.8859 0.098 Uiso 1 1 calc GR . . . .
H32B H -1.1761 1.0472 0.9558 0.098 Uiso 1 1 calc GR . . . .
H32C H -1.3737 0.9594 0.9624 0.098 Uiso 1 1 calc GR . . . .
B33 B 0.7755(9) 0.7856(4) 0.2930(3) 0.0420(12) Uani 1 1 d . . . . .
C34 C 1.5912(11) 0.3492(4) 0.0794(4) 0.0721(19) Uani 1 1 d . . . . .
H34A H 1.4808 0.2870 0.0592 0.086 Uiso 1 1 calc R . . . .
H34B H 1.6763 0.3354 0.1238 0.086 Uiso 1 1 calc R . . . .
C35 C 1.8361(13) 0.2821(5) -0.0056(4) 0.087(2) Uani 1 1 d . . . . .
H35A H 1.7235 0.2205 -0.0250 0.105 Uiso 1 1 calc R . . . .
H35B H 1.9194 0.2689 0.0394 0.105 Uiso 1 1 calc R . . . .


_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 N2 1.611(4) . ?
S1 N4 1.632(3) . ?
S2 C6 1.727(4) . ?
S2 C11 1.734(5) . ?
S3 C13 1.730(5) . ?
S3 C20 1.722(5) . ?
C1 C3 1.418(6) . ?
C1 N4 1.341(5) . ?
C1 C7 1.418(6) . ?
N2 C3 1.348(5) . ?
C3 C10 1.434(6) . ?
N4 B33 1.659(6) . ?
C5 C6 1.372(6) . ?
C5 C17 1.439(6) . ?
C5 B33 1.611(6) . ?
C6 C7 1.454(6) . ?
C7 C25 1.368(7) . ?
C8 C22 1.524(6) . ?
C8 C31 1.507(6) . ?
C9 C31 1.515(6) . ?
C9 C34 1.502(6) . ?
C10 C20 1.462(6) . ?
C10 C24 1.381(7) . ?
C11 C17 1.354(6) . ?
C11 C22 1.499(6) . ?
C12 C27 1.505(6) . ?
C12 C28 1.528(6) . ?
C13 C19 1.360(7) . ?
C13 C27 1.509(6) . ?
C14 C19 1.389(6) . ?
C14 C20 1.369(6) . ?
C15 C16 1.501(6) . ?
C15 C30 1.513(6) . ?
C16 C21 1.514(6) . ?
C18 C34 1.506(6) . ?
C18 C35 1.502(6) . ?
C21 C28 1.507(6) . ?
C23 B33 1.612(7) . ?
C24 C25 1.422(7) . ?
C26 B33 1.617(8) . ?
C29 C35 1.503(7) . ?
C30 C32 1.504(7) . ?

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
N2 S1 N4 98.31(19) . . ?
C6 S2 C11 91.7(2) . . ?
C20 S3 C13 93.3(2) . . ?
C3 C1 C7 123.9(4) . . ?
N4 C1 C3 111.9(4) . . ?
N4 C1 C7 124.1(4) . . ?
C3 N2 S1 108.0(3) . . ?
C1 C3 C10 119.9(4) . . ?
N2 C3 C1 113.3(4) . . ?
N2 C3 C10 126.8(4) . . ?
S1 N4 B33 126.9(3) . . ?
C1 N4 S1 108.4(3) . . ?
C1 N4 B33 124.1(3) . . ?
C6 C5 C17 109.6(4) . . ?
C6 C5 B33 124.6(4) . . ?
C17 C5 B33 125.7(4) . . ?
C5 C6 S2 113.0(3) . . ?
C5 C6 C7 123.3(4) . . ?
C7 C6 S2 123.7(3) . . ?
C1 C7 C6 117.0(4) . . ?
C25 C7 C1 114.6(4) . . ?
C25 C7 C6 128.4(4) . . ?
C31 C8 C22 112.3(4) . . ?
C34 C9 C31 113.5(4) . . ?
C3 C10 C20 122.5(4) . . ?
C24 C10 C3 114.8(4) . . ?
C24 C10 C20 122.6(4) . . ?
C17 C11 S2 110.1(3) . . ?
C17 C11 C22 130.5(4) . . ?
C22 C11 S2 119.4(3) . . ?
C27 C12 C28 111.7(4) . . ?
C19 C13 S3 109.7(3) . . ?
C19 C13 C27 130.6(4) . . ?
C27 C13 S3 119.6(3) . . ?
C20 C14 C19 115.1(4) . . ?
C16 C15 C30 114.2(4) . . ?
C15 C16 C21 116.1(4) . . ?
C11 C17 C5 115.6(4) . . ?
C35 C18 C34 114.6(4) . . ?
C13 C19 C14 113.3(4) . . ?
C10 C20 S3 120.5(3) . . ?
C14 C20 S3 108.6(3) . . ?
C14 C20 C10 130.9(4) . . ?
C28 C21 C16 113.9(4) . . ?
C11 C22 C8 115.1(4) . . ?
C10 C24 C25 124.0(5) . . ?
C7 C25 C24 122.4(4) . . ?
C12 C27 C13 114.8(4) . . ?
C21 C28 C12 115.5(4) . . ?
C32 C30 C15 114.8(5) . . ?
C8 C31 C9 115.9(4) . . ?
C5 B33 N4 103.1(3) . . ?
C5 B33 C26 111.8(4) . . ?
C23 B33 N4 108.0(4) . . ?
C23 B33 C5 114.9(4) . . ?
C23 B33 C26 113.5(4) . . ?
C26 B33 N4 104.4(4) . . ?
C9 C34 C18 116.8(4) . . ?
C18 C35 C29 116.8(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 N2 C3 C1 1.9(5) . . . . ?
S1 N2 C3 C10 -178.2(4) . . . . ?
S1 N4 B33 C5 168.3(3) . . . . ?
S1 N4 B33 C23 46.4(5) . . . . ?
S1 N4 B33 C26 -74.7(5) . . . . ?
S2 C6 C7 C1 172.6(4) . . . . ?
S2 C6 C7 C25 -4.7(9) . . . . ?
S2 C11 C17 C5 -0.8(6) . . . . ?
S2 C11 C22 C8 174.1(5) . . . . ?
S3 C13 C19 C14 -0.7(6) . . . . ?
S3 C13 C27 C12 175.7(4) . . . . ?
C1 C3 C10 C20 -173.8(4) . . . . ?
C1 C3 C10 C24 4.1(7) . . . . ?
C1 N4 B33 C5 -22.4(6) . . . . ?
C1 N4 B33 C23 -144.3(4) . . . . ?
C1 N4 B33 C26 94.6(5) . . . . ?
C1 C7 C25 C24 3.2(10) . . . . ?
N2 S1 N4 C1 -2.2(4) . . . . ?
N2 S1 N4 B33 168.5(4) . . . . ?
N2 C3 C10 C20 6.4(8) . . . . ?
N2 C3 C10 C24 -175.8(5) . . . . ?
C3 C1 N4 S1 3.5(5) . . . . ?
C3 C1 N4 B33 -167.5(4) . . . . ?
C3 C1 C7 C6 -174.9(4) . . . . ?
C3 C1 C7 C25 2.7(8) . . . . ?
C3 C10 C20 S3 -173.9(4) . . . . ?
C3 C10 C20 C14 5.6(9) . . . . ?
C3 C10 C24 C25 1.6(9) . . . . ?
N4 S1 N2 C3 0.2(4) . . . . ?
N4 C1 C3 N2 -3.6(6) . . . . ?
N4 C1 C3 C10 176.5(4) . . . . ?
N4 C1 C7 C6 1.7(7) . . . . ?
N4 C1 C7 C25 179.3(5) . . . . ?
C5 C6 C7 C1 -8.3(8) . . . . ?
C5 C6 C7 C25 174.4(6) . . . . ?
C6 S2 C11 C17 0.5(5) . . . . ?
C6 S2 C11 C22 -179.1(6) . . . . ?
C6 C5 C17 C11 0.8(7) . . . . ?
C6 C5 B33 N4 15.9(6) . . . . ?
C6 C5 B33 C23 133.1(5) . . . . ?
C6 C5 B33 C26 -95.7(6) . . . . ?
C6 C7 C25 C24 -179.5(6) . . . . ?
C7 C1 C3 N2 173.3(5) . . . . ?
C7 C1 C3 C10 -6.6(7) . . . . ?
C7 C1 N4 S1 -173.4(4) . . . . ?
C7 C1 N4 B33 15.6(7) . . . . ?
C10 C24 C25 C7 -5.6(11) . . . . ?
C11 S2 C6 C5 -0.1(5) . . . . ?
C11 S2 C6 C7 179.1(5) . . . . ?
C13 S3 C20 C10 179.8(4) . . . . ?
C13 S3 C20 C14 0.3(4) . . . . ?
C15 C16 C21 C28 178.8(5) . . . . ?
C16 C15 C30 C32 -178.5(5) . . . . ?
C16 C21 C28 C12 -179.5(5) . . . . ?
C17 C5 C6 S2 -0.4(6) . . . . ?
C17 C5 C6 C7 -179.5(5) . . . . ?
C17 C5 B33 N4 -167.8(4) . . . . ?
C17 C5 B33 C23 -50.7(7) . . . . ?
C17 C5 B33 C26 80.5(6) . . . . ?
C17 C11 C22 C8 -5.5(11) . . . . ?
C19 C13 C27 C12 -2.4(10) . . . . ?
C19 C14 C20 S3 -0.7(6) . . . . ?
C19 C14 C20 C10 179.7(5) . . . . ?
C20 S3 C13 C19 0.3(4) . . . . ?
C20 S3 C13 C27 -178.2(5) . . . . ?
C20 C10 C24 C25 179.5(6) . . . . ?
C20 C14 C19 C13 1.0(7) . . . . ?
C22 C8 C31 C9 179.9(6) . . . . ?
C22 C11 C17 C5 178.8(6) . . . . ?
C24 C10 C20 S3 8.4(8) . . . . ?
C24 C10 C20 C14 -172.1(6) . . . . ?
C27 C12 C28 C21 -179.4(5) . . . . ?
C27 C13 C19 C14 177.6(6) . . . . ?
C28 C12 C27 C13 -176.4(5) . . . . ?
C30 C15 C16 C21 175.5(5) . . . . ?
C31 C8 C22 C11 -177.5(6) . . . . ?
C31 C9 C34 C18 178.9(6) . . . . ?
B33 C5 C6 S2 176.4(4) . . . . ?
B33 C5 C6 C7 -2.7(8) . . . . ?
B33 C5 C17 C11 -176.0(5) . . . . ?
C34 C9 C31 C8 -179.3(6) . . . . ?
C34 C18 C35 C29 179.8(6) . . . . ?
C35 C18 C34 C9 -179.9(6) . . . . ?

_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_1
_database_code_depnum_ccdc_archive 'CCDC 1062560'
_audit_update_record             
;
2015-04-30 deposited with the CCDC.
2015-06-12 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 

As crystals of the title compound underwent a phase transition at 
lower temperatures, the cryostream was set to 250K
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
Measurable diffraction did not extend out to 67.7 degrees, as such data was 
only recorded to 60.7 degrees. This reduced data can be traced to a number of 
causes: The title compound possesses octyl chains at is periphery, which while
increasing its solubility act also to introduce some degre of dissorder into the 
crystal structure. The diffraction data could not be recorded at a lower temperature
as the crystal coiled and disintegrated below 230K, presumably due to a phase change.
The crystal used was the best of a range of sampels grown using a variety of 
solvent conditions.

The relatively high Ratio of Maximum / Minimum Residual Density was localised 
at the two bromine atoms at the periphery of the structure. This could not be 
traced to unaccounted twinning or missing atoms.
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   10.2773(4)
_cell_length_b                   12.1331(4)
_cell_length_c                   14.8059(4)
_cell_angle_alpha                65.908(2)
_cell_angle_beta                 79.793(2)
_cell_angle_gamma                68.090(2)
_cell_volume                     1563.00(10)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0090 0.0039 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Br -0.6763 1.2805 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328
2.9557 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C31 H39 B1 Br2 N2 S3 
# Dc =      1.50 Fooo =    712.00 Mu =     53.37 M =    706.48
# Found Formula = C30 H39 B1 Br2 N2 S3 
# Dc =      1.48 FOOO =    712.00 Mu =     53.26 M =    694.47

_chemical_formula_sum            'C30 H39 B1 Br2 N2 S3'
_chemical_formula_moiety         'C30 H39 B1 Br2 N2 S3'
_chemical_compound_source        'University of Manchester'
_chemical_formula_weight         694.47


_cell_measurement_reflns_used    12035
_cell_measurement_theta_min      3.2490
_cell_measurement_theta_max      69.2510
_cell_measurement_temperature    250

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_min          0.001
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_max          0.500

_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             712
_exptl_absorpt_coefficient_mu    5.326

_exptl_absorpt_correction_T_min  0.73541
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -99.29   87.71   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -70.0000   73.8672 -110.7900 187

#__ type_ start__ end____ width___ exp.time_
  2 phi    -25.79  333.49   1.0008   10.0000
omega____ theta____ kappa____ phi______ frames
 -60.8304  -80.0000   73.8672     -     359

#__ type_ start__ end____ width___ exp.time_
  3 omega   70.77  254.77   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000   73.8672  109.2097 184

#__ type_ start__ end____ width___ exp.time_
  4 phi    -25.79  332.49   1.0008   10.0000
omega____ theta____ kappa____ phi______ frames
  46.9997   40.0000   73.8672     -     358

#__ type_ start__ end____ width___ exp.time_
  5 phi     55.44  244.59   1.0008   10.0000
omega____ theta____ kappa____ phi______ frames
 -15.5203  -80.0000   73.8672     -     189

#__ type_ start__ end____ width___ exp.time_
  6 phi    -25.79  333.43   1.0006   10.0000
omega____ theta____ kappa____ phi______ frames
 175.3296   90.0000   73.8672     -     359

#__ type_ start__ end____ width___ exp.time_
  7 omega   73.21  153.21   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      103.0000   73.8672   29.2103 80

#__ type_ start__ end____ width___ exp.time_
  8 omega  -44.29  143.70   0.9999   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.0000   73.8672   84.2094 188

#__ type_ start__ end____ width___ exp.time_
  9 omega   92.38  199.38   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      105.0000   73.8672  139.2102 107

#__ type_ start__ end____ width___ exp.time_
 10 phi     91.20  332.39   1.0008   10.0000
omega____ theta____ kappa____ phi______ frames
  71.7296   45.0000   73.8672     -     241

#__ type_ start__ end____ width___ exp.time_
 11 omega  115.19  210.19   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   73.8672   49.2102 95

#__ type_ start__ end____ width___ exp.time_
 12 phi     22.83   99.88   1.0006   10.0000
omega____ theta____ kappa____ phi______ frames
 -35.6703  -30.0000   73.8672     -     77

#__ type_ start__ end____ width___ exp.time_
 13 omega  104.58  235.58   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       95.0000   73.8672  -80.7911 131

#__ type_ start__ end____ width___ exp.time_
 14 omega  102.32  221.32   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       80.0000   73.8672  114.2098 119

#__ type_ start__ end____ width___ exp.time_
 15 omega   16.90  148.90   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       45.5000   73.8672  -35.7911 132

#__ type_ start__ end____ width___ exp.time_
 16 omega   16.21  154.20   0.9999   10.0000
omega____ theta____ kappa____ phi______ frames
    -       45.5000   73.8672 -145.7909 138

;
_diffrn_measurement_method       'ω and π scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'Ortep3 v. 2.02 (LJ Farrugia, 1997)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      250
_diffrn_reflns_number            4499
_reflns_number_total             4499
_diffrn_reflns_av_R_equivalents  0.054
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 4499 
# Theoretical number of reflections is about 9470 


_diffrn_reflns_theta_min         3.271
_diffrn_reflns_theta_max         60.672
_diffrn_measured_fraction_theta_max 0.949

_diffrn_reflns_theta_full        60.672
_diffrn_measured_fraction_theta_full 0.949


_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       16
_reflns_limit_h_min              -11
_reflns_limit_h_max              11
_reflns_limit_k_min              -12
_reflns_limit_k_max              13
_reflns_limit_l_min              0
_reflns_limit_l_max              16

_oxford_diffrn_Wilson_B_factor   3.47
_oxford_diffrn_Wilson_scale      160.32

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.70
_refine_diff_density_max         3.22


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_refine_ls_number_reflns         4455
_refine_ls_number_restraints     0
_refine_ls_number_parameters     343
_oxford_refine_ls_R_factor_ref   0.0735
_refine_ls_wR_factor_ref         0.1734
_refine_ls_goodness_of_fit_ref   0.9579
_refine_ls_shift/su_max          0.0006789
_refine_ls_shift/su_mean         0.0000527


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        4472
_refine_ls_R_factor_all          0.0739
_refine_ls_wR_factor_all         0.1739

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                3886
_refine_ls_R_factor_gt           0.0662
_refine_ls_wR_factor_gt          0.1625

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 13.4 20.6 9.48 2.22 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Br1 Br 0.99235(5) 0.62676(5) 0.63903(4) 0.0470 1.0000 Uani . . . . . .
B2 B 0.8330(6) 0.7723(5) 0.5552(4) 0.0387 1.0000 Uani . . . . . .
Br3 Br 0.92059(6) 0.89131(5) 0.44089(4) 0.0536 1.0000 Uani . . . . . .
N4 N 0.7625(4) 0.7152(3) 0.5065(3) 0.0356 1.0000 Uani . . . . . .
S5 S 0.84331(12) 0.62257(13) 0.44276(9) 0.0450 1.0000 Uani . . . . . .
N6 N 0.7048(4) 0.6154(4) 0.4136(3) 0.0397 1.0000 Uani . . . . . .
C7 C 0.5923(5) 0.6810(4) 0.4523(3) 0.0314 1.0000 Uani . . . . . .
C8 C 0.6249(5) 0.7386(4) 0.5073(3) 0.0307 1.0000 Uani . . . . . .
C9 C 0.5229(5) 0.8118(4) 0.5573(3) 0.0337 1.0000 Uani . . . . . .
C10 C 0.3875(5) 0.8237(4) 0.5486(4) 0.0370 1.0000 Uani . . . . . .
C11 C 0.3523(5) 0.7683(4) 0.4933(3) 0.0374 1.0000 Uani . . . . . .
C12 C 0.4488(5) 0.6958(4) 0.4440(3) 0.0317 1.0000 Uani . . . . . .
C13 C 0.4074(5) 0.6411(4) 0.3871(3) 0.0321 1.0000 Uani . . . . . .
S14 S 0.52556(12) 0.55940(11) 0.31747(8) 0.0384 1.0000 Uani . . . . . .
C15 C 0.3945(5) 0.5356(4) 0.2771(3) 0.0368 1.0000 Uani . . . . . .
C16 C 0.4311(5) 0.4677(5) 0.2055(4) 0.0441 1.0000 Uani . . . . . .
C17 C 0.3081(6) 0.4660(5) 0.1647(4) 0.0446 1.0000 Uani . . . . . .
C18 C 0.3518(6) 0.3988(5) 0.0925(4) 0.0460 1.0000 Uani . . . . . .
C19 C 0.2329(6) 0.3938(6) 0.0492(4) 0.0505 1.0000 Uani . . . . . .
C20 C 0.2827(6) 0.3293(6) -0.0258(4) 0.0488 1.0000 Uani . . . . . .
C21 C 0.1673(6) 0.3180(6) -0.0691(4) 0.0502 1.0000 Uani . . . . . .
C22 C 0.2203(7) 0.2477(7) -0.1393(4) 0.0589 1.0000 Uani . . . . . .
C23 C 0.1086(8) 0.2314(7) -0.1804(5) 0.0715 1.0000 Uani . . . . . .
C24 C 0.2689(5) 0.5855(5) 0.3166(4) 0.0445 1.0000 Uani . . . . . .
C25 C 0.2750(5) 0.6455(5) 0.3796(4) 0.0438 1.0000 Uani . . . . . .
C26 C 0.5757(5) 0.8630(4) 0.6120(3) 0.0314 1.0000 Uani . . . . . .
C27 C 0.7151(5) 0.8457(4) 0.6145(3) 0.0343 1.0000 Uani . . . . . .
C28 C 0.7327(5) 0.9038(5) 0.6765(3) 0.0375 1.0000 Uani . . . . . .
C29 C 0.6110(5) 0.9608(4) 0.7184(3) 0.0361 1.0000 Uani . . . . . .
S30 S 0.46873(11) 0.94786(10) 0.68129(8) 0.0361 1.0000 Uani . . . . . .
C31 C 0.5820(5) 1.0297(5) 0.7882(3) 0.0406 1.0000 Uani . . . . . .
C32 C 0.7080(5) 1.0328(5) 0.8263(4) 0.0425 1.0000 Uani . . . . . .
C33 C 0.6615(6) 1.0983(5) 0.9005(4) 0.0460 1.0000 Uani . . . . . .
C34 C 0.7793(6) 1.1045(6) 0.9453(4) 0.0510 1.0000 Uani . . . . . .
C35 C 0.7246(6) 1.1650(6) 1.0211(4) 0.0493 1.0000 Uani . . . . . .
C36 C 0.8354(6) 1.1720(6) 1.0717(4) 0.0509 1.0000 Uani . . . . . .
C37 C 0.7786(7) 1.2398(7) 1.1429(5) 0.0616 1.0000 Uani . . . . . .
C38 C 0.8867(9) 1.2429(9) 1.1976(6) 0.0840 1.0000 Uani . . . . . .
H101 H 0.3144 0.8719 0.5796 0.0391 1.0000 Uiso R . . . . .
H111 H 0.2573 0.7818 0.4903 0.0403 1.0000 Uiso R . . . . .
H161 H 0.4846 0.5091 0.1510 0.0459 1.0000 Uiso R . . . . .
H162 H 0.4884 0.3806 0.2383 0.0460 1.0000 Uiso R . . . . .
H171 H 0.2508 0.5536 0.1312 0.0487 1.0000 Uiso R . . . . .
H172 H 0.2538 0.4228 0.2174 0.0488 1.0000 Uiso R . . . . .
H181 H 0.4036 0.4445 0.0387 0.0540 1.0000 Uiso R . . . . .
H182 H 0.4134 0.3123 0.1252 0.0538 1.0000 Uiso R . . . . .
H191 H 0.1715 0.4796 0.0175 0.0540 1.0000 Uiso R . . . . .
H192 H 0.1821 0.3471 0.1023 0.0537 1.0000 Uiso R . . . . .
H201 H 0.3317 0.3792 -0.0793 0.0589 1.0000 Uiso R . . . . .
H202 H 0.3464 0.2436 0.0065 0.0590 1.0000 Uiso R . . . . .
H211 H 0.1072 0.4029 -0.1049 0.0540 1.0000 Uiso R . . . . .
H212 H 0.1138 0.2743 -0.0163 0.0539 1.0000 Uiso R . . . . .
H221 H 0.2706 0.2929 -0.1937 0.0650 1.0000 Uiso R . . . . .
H222 H 0.2825 0.1633 -0.1032 0.0651 1.0000 Uiso R . . . . .
H231 H 0.1500 0.1838 -0.2218 0.0999 1.0000 Uiso R . . . . .
H232 H 0.0475 0.3146 -0.2181 0.0998 1.0000 Uiso R . . . . .
H233 H 0.0563 0.1871 -0.1277 0.0999 1.0000 Uiso R . . . . .
H241 H 0.1860 0.5804 0.3050 0.0507 1.0000 Uiso R . . . . .
H251 H 0.1974 0.6841 0.4123 0.0449 1.0000 Uiso R . . . . .
H281 H 0.8193 0.9018 0.6874 0.0398 1.0000 Uiso R . . . . .
H311 H 0.5255 1.1170 0.7550 0.0470 1.0000 Uiso R . . . . .
H312 H 0.5294 0.9897 0.8442 0.0468 1.0000 Uiso R . . . . .
H321 H 0.7602 1.0764 0.7731 0.0479 1.0000 Uiso R . . . . .
H322 H 0.7667 0.9459 0.8590 0.0478 1.0000 Uiso R . . . . .
H331 H 0.6000 1.1841 0.8679 0.0479 1.0000 Uiso R . . . . .
H332 H 0.6111 1.0507 0.9531 0.0479 1.0000 Uiso R . . . . .
H341 H 0.8283 1.1542 0.8940 0.0528 1.0000 Uiso R . . . . .
H342 H 0.8423 1.0193 0.9758 0.0530 1.0000 Uiso R . . . . .
H351 H 0.6618 1.2505 0.9899 0.0540 1.0000 Uiso R . . . . .
H352 H 0.6745 1.1140 1.0713 0.0538 1.0000 Uiso R . . . . .
H361 H 0.8902 1.2168 1.0216 0.0561 1.0000 Uiso R . . . . .
H362 H 0.8934 1.0861 1.1070 0.0560 1.0000 Uiso R . . . . .
H371 H 0.7234 1.3269 1.1063 0.0699 1.0000 Uiso R . . . . .
H372 H 0.7203 1.1968 1.1915 0.0700 1.0000 Uiso R . . . . .
H381 H 0.8407 1.2889 1.2395 0.1170 1.0000 Uiso R . . . . .
H382 H 0.9472 1.2846 1.1514 0.1168 1.0000 Uiso R . . . . .
H383 H 0.9405 1.1578 1.2364 0.1168 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.07981(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br1 . B2 . 2.028(6) yes
B2 . Br3 . 2.048(6) yes
B2 . N4 . 1.578(6) yes
B2 . C27 . 1.577(7) yes
N4 . S5 . 1.654(4) yes
N4 . C8 . 1.333(6) yes
S5 . N6 . 1.600(4) yes
N6 . C7 . 1.323(6) yes
C7 . C8 . 1.415(6) yes
C7 . C12 . 1.439(6) yes
C8 . C9 . 1.414(6) yes
C9 . C10 . 1.369(7) yes
C9 . C26 . 1.468(6) yes
C10 . C11 . 1.410(6) yes
C10 . H101 . 0.941 no
C11 . C12 . 1.380(7) yes
C11 . H111 . 0.933 no
C12 . C13 . 1.458(6) yes
C13 . S14 . 1.735(4) yes
C13 . C25 . 1.364(7) yes
S14 . C15 . 1.724(4) yes
C15 . C16 . 1.511(6) yes
C15 . C24 . 1.347(7) yes
C16 . C17 . 1.504(6) yes
C16 . H161 . 0.962 no
C16 . H162 . 0.958 no
C17 . C18 . 1.510(7) yes
C17 . H171 . 0.963 no
C17 . H172 . 0.961 no
C18 . C19 . 1.507(7) yes
C18 . H181 . 0.968 no
C18 . H182 . 0.966 no
C19 . C20 . 1.523(7) yes
C19 . H191 . 0.958 no
C19 . H192 . 0.962 no
C20 . C21 . 1.516(6) yes
C20 . H201 . 0.971 no
C20 . H202 . 0.967 no
C21 . C22 . 1.511(8) yes
C21 . H211 . 0.959 no
C21 . H212 . 0.959 no
C22 . C23 . 1.498(8) yes
C22 . H221 . 0.958 no
C22 . H222 . 0.964 no
C23 . H231 . 0.950 no
C23 . H232 . 0.956 no
C23 . H233 . 0.955 no
C24 . C25 . 1.420(7) yes
C24 . H241 . 0.926 no
C25 . H251 . 0.927 no
C26 . C27 . 1.373(6) yes
C26 . S30 . 1.714(4) yes
C27 . C28 . 1.432(6) yes
C28 . C29 . 1.364(7) yes
C28 . H281 . 0.922 no
C29 . S30 . 1.729(5) yes
C29 . C31 . 1.506(6) yes
C31 . C32 . 1.519(6) yes
C31 . H311 . 0.958 no
C31 . H312 . 0.961 no
C32 . C33 . 1.520(7) yes
C32 . H321 . 0.954 no
C32 . H322 . 0.960 no
C33 . C34 . 1.518(7) yes
C33 . H331 . 0.961 no
C33 . H332 . 0.960 no
C34 . C35 . 1.502(7) yes
C34 . H341 . 0.954 no
C34 . H342 . 0.956 no
C35 . C36 . 1.514(6) yes
C35 . H351 . 0.960 no
C35 . H352 . 0.963 no
C36 . C37 . 1.503(8) yes
C36 . H361 . 0.956 no
C36 . H362 . 0.957 no
C37 . C38 . 1.506(8) yes
C37 . H371 . 0.962 no
C37 . H372 . 0.961 no
C38 . H381 . 0.950 no
C38 . H382 . 0.955 no
C38 . H383 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Br1 . B2 . Br3 . 107.2(2) yes
Br1 . B2 . N4 . 108.3(3) yes
Br3 . B2 . N4 . 106.1(3) yes
Br1 . B2 . C27 . 114.3(3) yes
Br3 . B2 . C27 . 112.6(3) yes
N4 . B2 . C27 . 108.0(4) yes
B2 . N4 . S5 . 126.7(3) yes
B2 . N4 . C8 . 124.8(4) yes
S5 . N4 . C8 . 108.5(3) yes
N4 . S5 . N6 . 96.5(2) yes
S5 . N6 . C7 . 110.1(3) yes
N6 . C7 . C8 . 112.9(4) yes
N6 . C7 . C12 . 126.8(4) yes
C8 . C7 . C12 . 120.3(4) yes
C7 . C8 . N4 . 111.9(4) yes
C7 . C8 . C9 . 123.6(4) yes
N4 . C8 . C9 . 124.4(4) yes
C8 . C9 . C10 . 114.8(4) yes
C8 . C9 . C26 . 116.3(4) yes
C10 . C9 . C26 . 128.8(4) yes
C9 . C10 . C11 . 122.6(4) yes
C9 . C10 . H101 . 119.1 no
C11 . C10 . H101 . 118.4 no
C10 . C11 . C12 . 124.3(4) yes
C10 . C11 . H111 . 117.3 no
C12 . C11 . H111 . 118.4 no
C7 . C12 . C11 . 114.4(4) yes
C7 . C12 . C13 . 123.2(4) yes
C11 . C12 . C13 . 122.4(4) yes
C12 . C13 . S14 . 123.2(3) yes
C12 . C13 . C25 . 126.6(4) yes
S14 . C13 . C25 . 110.2(3) yes
C13 . S14 . C15 . 92.2(2) yes
S14 . C15 . C16 . 119.4(4) yes
S14 . C15 . C24 . 110.9(3) yes
C16 . C15 . C24 . 129.7(4) yes
C15 . C16 . C17 . 115.4(4) yes
C15 . C16 . H161 . 107.9 no
C17 . C16 . H161 . 108.3 no
C15 . C16 . H162 . 108.7 no
C17 . C16 . H162 . 107.7 no
H161 . C16 . H162 . 108.6 no
C16 . C17 . C18 . 112.7(4) yes
C16 . C17 . H171 . 107.7 no
C18 . C17 . H171 . 108.9 no
C16 . C17 . H172 . 110.4 no
C18 . C17 . H172 . 107.6 no
H171 . C17 . H172 . 109.5 no
C17 . C18 . C19 . 115.2(5) yes
C17 . C18 . H181 . 107.0 no
C19 . C18 . H181 . 108.1 no
C17 . C18 . H182 . 108.7 no
C19 . C18 . H182 . 108.9 no
H181 . C18 . H182 . 108.8 no
C18 . C19 . C20 . 112.9(5) yes
C18 . C19 . H191 . 108.6 no
C20 . C19 . H191 . 108.9 no
C18 . C19 . H192 . 108.4 no
C20 . C19 . H192 . 108.8 no
H191 . C19 . H192 . 109.1 no
C19 . C20 . C21 . 115.0(5) yes
C19 . C20 . H201 . 107.2 no
C21 . C20 . H201 . 108.7 no
C19 . C20 . H202 . 108.2 no
C21 . C20 . H202 . 107.6 no
H201 . C20 . H202 . 110.0 no
C20 . C21 . C22 . 113.8(5) yes
C20 . C21 . H211 . 108.0 no
C22 . C21 . H211 . 107.9 no
C20 . C21 . H212 . 109.3 no
C22 . C21 . H212 . 108.6 no
H211 . C21 . H212 . 109.1 no
C21 . C22 . C23 . 114.8(5) yes
C21 . C22 . H221 . 109.1 no
C23 . C22 . H221 . 108.2 no
C21 . C22 . H222 . 107.4 no
C23 . C22 . H222 . 107.4 no
H221 . C22 . H222 . 109.9 no
C22 . C23 . H231 . 110.0 no
C22 . C23 . H232 . 108.4 no
H231 . C23 . H232 . 109.8 no
C22 . C23 . H233 . 110.0 no
H231 . C23 . H233 . 109.1 no
H232 . C23 . H233 . 109.6 no
C15 . C24 . C25 . 113.6(4) yes
C15 . C24 . H241 . 123.8 no
C25 . C24 . H241 . 122.6 no
C24 . C25 . C13 . 113.0(4) yes
C24 . C25 . H251 . 123.8 no
C13 . C25 . H251 . 123.2 no
C9 . C26 . C27 . 123.6(4) yes
C9 . C26 . S30 . 123.0(3) yes
C27 . C26 . S30 . 113.4(3) yes
B2 . C27 . C26 . 122.6(4) yes
B2 . C27 . C28 . 127.4(4) yes
C26 . C27 . C28 . 110.0(4) yes
C27 . C28 . C29 . 114.3(4) yes
C27 . C28 . H281 . 122.6 no
C29 . C28 . H281 . 123.1 no
C28 . C29 . S30 . 110.9(3) yes
C28 . C29 . C31 . 131.8(4) yes
S30 . C29 . C31 . 117.3(3) yes
C29 . S30 . C26 . 91.4(2) yes
C29 . C31 . C32 . 117.2(4) yes
C29 . C31 . H311 . 108.1 no
C32 . C31 . H311 . 106.8 no
C29 . C31 . H312 . 107.3 no
C32 . C31 . H312 . 108.3 no
H311 . C31 . H312 . 108.9 no
C31 . C32 . C33 . 110.6(4) yes
C31 . C32 . H321 . 110.9 no
C33 . C32 . H321 . 109.5 no
C31 . C32 . H322 . 108.0 no
C33 . C32 . H322 . 108.6 no
H321 . C32 . H322 . 109.3 no
C32 . C33 . C34 . 115.2(4) yes
C32 . C33 . H331 . 108.2 no
C34 . C33 . H331 . 108.6 no
C32 . C33 . H332 . 106.7 no
C34 . C33 . H332 . 108.2 no
H331 . C33 . H332 . 109.8 no
C33 . C34 . C35 . 111.7(4) yes
C33 . C34 . H341 . 109.1 no
C35 . C34 . H341 . 108.5 no
C33 . C34 . H342 . 108.7 no
C35 . C34 . H342 . 109.3 no
H341 . C34 . H342 . 109.5 no
C34 . C35 . C36 . 115.3(5) yes
C34 . C35 . H351 . 108.9 no
C36 . C35 . H351 . 108.1 no
C34 . C35 . H352 . 106.9 no
C36 . C35 . H352 . 107.7 no
H351 . C35 . H352 . 109.9 no
C35 . C36 . C37 . 114.6(5) yes
C35 . C36 . H361 . 107.9 no
C37 . C36 . H361 . 108.0 no
C35 . C36 . H362 . 107.8 no
C37 . C36 . H362 . 108.7 no
H361 . C36 . H362 . 109.9 no
C36 . C37 . C38 . 115.6(6) yes
C36 . C37 . H371 . 108.1 no
C38 . C37 . H371 . 107.9 no
C36 . C37 . H372 . 107.8 no
C38 . C37 . H372 . 107.4 no
H371 . C37 . H372 . 110.0 no
C37 . C38 . H381 . 109.2 no
C37 . C38 . H382 . 109.8 no
H381 . C38 . H382 . 109.1 no
C37 . C38 . H383 . 109.6 no
H381 . C38 . H383 . 109.5 no
H382 . C38 . H383 . 109.6 no


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 05/04/13 at 16:47:20
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) H   ( 162,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) H   ( 172,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) H   ( 182,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) H   ( 192,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) H   ( 202,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) H   ( 212,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) H   ( 222,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) H   ( 232,X'S) H   ( 233,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) H   ( 312,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) H   ( 322,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) H   ( 332,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) H   ( 342,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) H   ( 352,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) H   ( 362,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) H   ( 372,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) H   ( 382,X'S) H   ( 383,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 05/04/13 at 16:47:20
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
_chemical_name_systematic        
6,6-dibromo-8-octyl-3-(5-octylthiophen-2-yl)-6H-5,9-dithia-4,5al4-diaza-6l4-boracyclopenta[e]acenaphthylene
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
