# 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_kai3a
_database_code_depnum_ccdc_archive 'CCDC 1024629'
_audit_update_record             
;
2014-09-16 deposited with the CCDC.
2015-04-02 downloaded from the CCDC.
;
_audit_creation_date             2013-11-11
_audit_creation_method           
;
  Olex2 1.2-beta
  (compiled May  9 2012 12:37:22, GUI svn.r4230)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C40 H28'
_chemical_formula_sum            'C40 H28'
_chemical_formula_weight         508.62
_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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   9.04620(10)
_cell_length_b                   22.0677(2)
_cell_length_c                   14.11020(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.1340(10)
_cell_angle_gamma                90.00
_cell_volume                     2816.25(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16406
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      71.5000
_cell_measurement_theta_min      9.6080
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26331
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         66.98
_diffrn_reflns_theta_min         9.65
_diffrn_ambient_temperature      173.00(14)
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.9934
_diffrn_measured_fraction_theta_max 0.9544
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   40.00   79.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000    0.0000 39

#__ type_ start__ end____ width___ exp.time_
  2 omega  -14.00   69.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  -57.0000   30.0000 83

#__ type_ start__ end____ width___ exp.time_
  3 omega   34.00  124.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   38.0000  -60.0000 90

#__ type_ start__ end____ width___ exp.time_
  4 omega   25.00  125.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   77.0000  150.0000 100

#__ type_ start__ end____ width___ exp.time_
  5 omega  -15.00   85.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  -77.0000 -150.0000 100

#__ type_ start__ end____ width___ exp.time_
  6 omega -141.00 -114.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  178.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
  7 omega -112.00  -53.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  178.0000  -90.0000 59

#__ type_ start__ end____ width___ exp.time_
  8 omega   48.00   83.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000 -120.0000 35

#__ type_ start__ end____ width___ exp.time_
  9 omega   37.00   70.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  -90.0000 33

#__ type_ start__ end____ width___ exp.time_
 10 omega   38.00   64.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000 -111.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 11 omega   57.00  145.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000  120.0000 88

#__ type_ start__ end____ width___ exp.time_
 12 omega   38.00   68.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000 -150.0000 30

#__ type_ start__ end____ width___ exp.time_
 13 omega   44.00   70.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 14 omega   87.00  177.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   64.0000  150.0000 90

#__ type_ start__ end____ width___ exp.time_
 15 omega   86.00  127.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -64.0000   60.0000 41

#__ type_ start__ end____ width___ exp.time_
 16 omega   68.00  126.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000 -120.0000 58

#__ type_ start__ end____ width___ exp.time_
 17 omega   39.00   65.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 18 omega   42.00   69.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
 19 omega   42.00   71.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000   60.0000 29

#__ type_ start__ end____ width___ exp.time_
 20 omega   39.00  127.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000    0.0000 88

#__ type_ start__ end____ width___ exp.time_
 21 omega   39.00   72.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000    0.0000 33

#__ type_ start__ end____ width___ exp.time_
 22 omega   38.00   64.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 23 omega   43.00   71.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -64.0000   60.0000 28

#__ type_ start__ end____ width___ exp.time_
 24 omega   38.00  176.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   12.0000  -60.0000 138

#__ type_ start__ end____ width___ exp.time_
 25 omega -112.00  -18.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  125.0000   90.0000 94

#__ type_ start__ end____ width___ exp.time_
 26 omega   25.00  125.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   77.0000 -150.0000 100

#__ type_ start__ end____ width___ exp.time_
 27 omega   25.00  125.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   77.0000  -30.0000 100

#__ type_ start__ end____ width___ exp.time_
 28 omega   34.00  124.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   57.0000   60.0000 90

#__ type_ start__ end____ width___ exp.time_
 29 omega   25.00  125.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   77.0000   90.0000 100

#__ type_ start__ end____ width___ exp.time_
 30 omega   84.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   38.0000   90.0000 94

#__ type_ start__ end____ width___ exp.time_
 31 omega   76.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   25.0000   30.0000 102

#__ type_ start__ end____ width___ exp.time_
 32 omega   80.00  156.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   77.0000  -60.0000 76
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1037273000
_diffrn_orient_matrix_UB_12      -0.0535170000
_diffrn_orient_matrix_UB_13      -0.0208488000
_diffrn_orient_matrix_UB_21      -0.0014145000
_diffrn_orient_matrix_UB_22      -0.0182899000
_diffrn_orient_matrix_UB_23      0.1053258000
_diffrn_orient_matrix_UB_31      -0.1351370000
_diffrn_orient_matrix_UB_32      -0.0409245000
_diffrn_orient_matrix_UB_33      -0.0198203000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           35
_diffrn_source_power             1.75
_diffrn_source_target            Cu
_diffrn_source_voltage           50
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4600
_reflns_number_total             4938
_reflns_odcompleteness_completeness 99.34
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.143
_refine_diff_density_min         -0.140
_refine_diff_density_rms         0.030
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4938
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0408P)²+0.6983P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0927
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.49689(13) 0.26465(5) 0.50838(8) 0.0337(2) Uani 1 1 d . . .
C2 C 0.60614(13) 0.23020(5) 0.45215(8) 0.0350(3) Uani 1 1 d . . .
C3 C 0.69526(14) 0.25638(6) 0.38363(8) 0.0412(3) Uani 1 1 d . . .
H3 H 0.6887 0.2987 0.3716 0.049 Uiso 1 1 calc R . .
C4 C 0.79282(15) 0.22147(6) 0.33312(9) 0.0460(3) Uani 1 1 d . . .
H4 H 0.8546 0.2400 0.2878 0.055 Uiso 1 1 calc R . .
C5 C 0.80085(15) 0.15956(6) 0.34838(9) 0.0467(3) Uani 1 1 d . . .
H5 H 0.8669 0.1355 0.3128 0.056 Uiso 1 1 calc R . .
C6 C 0.71266(14) 0.13277(6) 0.41548(8) 0.0406(3) Uani 1 1 d . . .
H6 H 0.7180 0.0902 0.4252 0.049 Uiso 1 1 calc R . .
C7 C 0.61605(12) 0.16734(5) 0.46913(8) 0.0343(2) Uani 1 1 d . . .
C8 C 0.51520(12) 0.14100(5) 0.54076(8) 0.0332(2) Uani 1 1 d . . .
C9 C 0.36462(12) 0.16773(5) 0.53312(8) 0.0329(2) Uani 1 1 d . . .
C10 C 0.23495(13) 0.13386(5) 0.53692(8) 0.0371(3) Uani 1 1 d . . .
H10 H 0.2404 0.0914 0.5474 0.045 Uiso 1 1 calc R . .
C11 C 0.09866(14) 0.16127(6) 0.52571(9) 0.0419(3) Uani 1 1 d . . .
H11 H 0.0111 0.1376 0.5273 0.050 Uiso 1 1 calc R . .
C12 C 0.08956(14) 0.22343(6) 0.51207(9) 0.0426(3) Uani 1 1 d . . .
H12 H -0.0043 0.2424 0.5048 0.051 Uiso 1 1 calc R . .
C13 C 0.21717(13) 0.25779(6) 0.50906(8) 0.0379(3) Uani 1 1 d . . .
H13 H 0.2103 0.3004 0.5003 0.046 Uiso 1 1 calc R . .
C14 C 0.35582(13) 0.23069(5) 0.51872(8) 0.0337(2) Uani 1 1 d . . .
C20 C 0.52349(13) 0.31882(5) 0.54992(8) 0.0350(3) Uani 1 1 d . . .
C21 C 0.42421(13) 0.34377(5) 0.62380(8) 0.0356(3) Uani 1 1 d . . .
C22 C 0.39432(16) 0.30774(6) 0.70229(9) 0.0468(3) Uani 1 1 d . . .
H22 H 0.4363 0.2684 0.7066 0.056 Uiso 1 1 calc R . .
C23 C 0.30485(18) 0.32811(7) 0.77390(10) 0.0540(4) Uani 1 1 d . . .
H23 H 0.2849 0.3027 0.8264 0.065 Uiso 1 1 calc R . .
C24 C 0.24475(16) 0.38535(7) 0.76900(10) 0.0512(3) Uani 1 1 d . . .
H24 H 0.1817 0.3993 0.8174 0.061 Uiso 1 1 calc R . .
C25 C 0.27652(15) 0.42231(6) 0.69360(10) 0.0498(3) Uani 1 1 d . . .
H25 H 0.2369 0.4622 0.6910 0.060 Uiso 1 1 calc R . .
C26 C 0.36592(14) 0.40202(6) 0.62116(9) 0.0425(3) Uani 1 1 d . . .
H26 H 0.3873 0.4281 0.5696 0.051 Uiso 1 1 calc R . .
C31 C 0.66508(13) 0.35292(5) 0.53769(8) 0.0355(3) Uani 1 1 d . . .
C32 C 0.78849(14) 0.33662(6) 0.59134(9) 0.0434(3) Uani 1 1 d . . .
H32 H 0.7817 0.3039 0.6347 0.052 Uiso 1 1 calc R . .
C33 C 0.92139(15) 0.36690(7) 0.58322(11) 0.0527(3) Uani 1 1 d . . .
H33 H 1.0047 0.3551 0.6209 0.063 Uiso 1 1 calc R . .
C34 C 0.93251(17) 0.41433(7) 0.52021(11) 0.0553(4) Uani 1 1 d . . .
H34 H 1.0237 0.4352 0.5138 0.066 Uiso 1 1 calc R . .
C35 C 0.81053(18) 0.43132(7) 0.46651(11) 0.0572(4) Uani 1 1 d . . .
H35 H 0.8182 0.4640 0.4230 0.069 Uiso 1 1 calc R . .
C36 C 0.67690(16) 0.40138(6) 0.47524(10) 0.0480(3) Uani 1 1 d . . .
H36 H 0.5932 0.4140 0.4385 0.058 Uiso 1 1 calc R . .
C40 C 0.55622(13) 0.10136(5) 0.60933(8) 0.0345(2) Uani 1 1 d . . .
C41 C 0.45791(12) 0.08141(5) 0.68772(8) 0.0370(3) Uani 1 1 d . . .
C42 C 0.39065(14) 0.12321(6) 0.74698(9) 0.0447(3) Uani 1 1 d . . .
H42 H 0.4003 0.1653 0.7345 0.054 Uiso 1 1 calc R . .
C43 C 0.30992(16) 0.10423(8) 0.82391(10) 0.0554(4) Uani 1 1 d . . .
H43 H 0.2651 0.1334 0.8637 0.066 Uiso 1 1 calc R . .
C44 C 0.29419(16) 0.04340(8) 0.84307(11) 0.0590(4) Uani 1 1 d . . .
H44 H 0.2384 0.0306 0.8957 0.071 Uiso 1 1 calc R . .
C45 C 0.35988(15) 0.00130(7) 0.78542(12) 0.0598(4) Uani 1 1 d . . .
H45 H 0.3489 -0.0407 0.7981 0.072 Uiso 1 1 calc R . .
C46 C 0.44219(14) 0.02013(6) 0.70876(11) 0.0484(3) Uani 1 1 d . . .
H46 H 0.4885 -0.0093 0.6701 0.058 Uiso 1 1 calc R . .
C51 C 0.71112(13) 0.07879(5) 0.62444(8) 0.0357(3) Uani 1 1 d . . .
C52 C 0.80016(14) 0.10767(7) 0.69174(10) 0.0480(3) Uani 1 1 d . . .
H52 H 0.7649 0.1429 0.7227 0.058 Uiso 1 1 calc R . .
C53 C 0.93994(16) 0.08564(8) 0.71414(11) 0.0611(4) Uani 1 1 d . . .
H53 H 1.0000 0.1059 0.7602 0.073 Uiso 1 1 calc R . .
C54 C 0.99226(15) 0.03449(8) 0.66994(11) 0.0573(4) Uani 1 1 d . . .
H54 H 1.0882 0.0195 0.6853 0.069 Uiso 1 1 calc R . .
C55 C 0.90505(15) 0.00542(6) 0.60376(10) 0.0497(3) Uani 1 1 d . . .
H55 H 0.9410 -0.0298 0.5730 0.060 Uiso 1 1 calc R . .
C56 C 0.76518(14) 0.02691(6) 0.58144(9) 0.0431(3) Uani 1 1 d . . .
H56 H 0.7053 0.0060 0.5361 0.052 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
C1 C2 1.4884(16) . ?
C1 C14 1.4896(16) . ?
C1 C20 1.3508(16) . ?
C2 C3 1.3962(17) . ?
C2 C7 1.4102(17) . ?
C3 C4 1.3802(18) . ?
C4 C5 1.385(2) . ?
C5 C6 1.3829(18) . ?
C6 C7 1.3946(16) . ?
C7 C8 1.4927(16) . ?
C8 C9 1.4864(16) . ?
C8 C40 1.3509(17) . ?
C9 C10 1.3928(16) . ?
C9 C14 1.4061(16) . ?
C10 C11 1.3795(17) . ?
C11 C12 1.3874(18) . ?
C12 C13 1.3824(17) . ?
C13 C14 1.3939(16) . ?
C20 C21 1.4944(16) . ?
C20 C31 1.4985(16) . ?
C21 C22 1.3941(17) . ?
C21 C26 1.3896(17) . ?
C22 C23 1.3822(19) . ?
C23 C24 1.376(2) . ?
C24 C25 1.375(2) . ?
C25 C26 1.3901(19) . ?
C31 C32 1.3839(18) . ?
C31 C36 1.3911(17) . ?
C32 C33 1.3822(19) . ?
C33 C34 1.378(2) . ?
C34 C35 1.378(2) . ?
C35 C36 1.385(2) . ?
C40 C41 1.4990(16) . ?
C40 C51 1.4984(16) . ?
C41 C42 1.3930(18) . ?
C41 C46 1.3925(18) . ?
C42 C43 1.3851(19) . ?
C43 C44 1.377(2) . ?
C44 C45 1.377(2) . ?
C45 C46 1.389(2) . ?
C51 C52 1.3880(18) . ?
C51 C56 1.3891(17) . ?
C52 C53 1.385(2) . ?
C53 C54 1.378(2) . ?
C54 C55 1.370(2) . ?
C55 C56 1.3818(19) . ?

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
C2 C1 C14 111.98(10) . . ?
C20 C1 C2 124.68(10) . . ?
C20 C1 C14 123.25(10) . . ?
C3 C2 C1 123.80(11) . . ?
C3 C2 C7 119.28(11) . . ?
C7 C2 C1 116.91(10) . . ?
C4 C3 C2 120.70(12) . . ?
C3 C4 C5 120.16(12) . . ?
C6 C5 C4 119.93(12) . . ?
C5 C6 C7 120.93(12) . . ?
C2 C7 C8 117.41(10) . . ?
C6 C7 C2 118.96(11) . . ?
C6 C7 C8 123.54(11) . . ?
C9 C8 C7 111.59(10) . . ?
C40 C8 C7 125.04(10) . . ?
C40 C8 C9 123.18(10) . . ?
C10 C9 C8 123.75(10) . . ?
C10 C9 C14 119.37(10) . . ?
C14 C9 C8 116.85(10) . . ?
C11 C10 C9 120.79(11) . . ?
C10 C11 C12 119.98(11) . . ?
C13 C12 C11 119.95(11) . . ?
C12 C13 C14 120.80(11) . . ?
C9 C14 C1 117.72(10) . . ?
C13 C14 C1 123.06(10) . . ?
C13 C14 C9 119.10(11) . . ?
C1 C20 C21 121.63(10) . . ?
C1 C20 C31 122.66(11) . . ?
C21 C20 C31 114.97(10) . . ?
C22 C21 C20 118.21(11) . . ?
C26 C21 C20 123.71(11) . . ?
C26 C21 C22 117.99(11) . . ?
C23 C22 C21 121.39(12) . . ?
C24 C23 C22 119.88(13) . . ?
C25 C24 C23 119.65(13) . . ?
C24 C25 C26 120.75(13) . . ?
C21 C26 C25 120.28(12) . . ?
C32 C31 C20 119.25(11) . . ?
C32 C31 C36 118.36(12) . . ?
C36 C31 C20 122.38(11) . . ?
C33 C32 C31 121.51(12) . . ?
C34 C33 C32 119.68(14) . . ?
C35 C34 C33 119.57(13) . . ?
C34 C35 C36 120.80(13) . . ?
C35 C36 C31 120.07(13) . . ?
C8 C40 C41 124.06(10) . . ?
C8 C40 C51 124.06(10) . . ?
C51 C40 C41 111.36(9) . . ?
C42 C41 C40 121.40(11) . . ?
C46 C41 C40 120.47(11) . . ?
C46 C41 C42 117.87(12) . . ?
C43 C42 C41 120.90(13) . . ?
C44 C43 C42 120.44(14) . . ?
C45 C44 C43 119.61(13) . . ?
C44 C45 C46 120.16(14) . . ?
C45 C46 C41 121.00(14) . . ?
C52 C51 C40 118.24(11) . . ?
C52 C51 C56 118.21(12) . . ?
C56 C51 C40 123.24(11) . . ?
C53 C52 C51 120.64(13) . . ?
C54 C53 C52 120.29(14) . . ?
C55 C54 C53 119.59(13) . . ?
C54 C55 C56 120.46(14) . . ?
C55 C56 C51 120.80(13) . . ?

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
C1 C2 C3 C4 -179.06(11) . . . . ?
C1 C2 C7 C6 177.49(10) . . . . ?
C1 C2 C7 C8 0.76(15) . . . . ?
C1 C20 C21 C22 53.78(16) . . . . ?
C1 C20 C21 C26 -129.62(13) . . . . ?
C1 C20 C31 C32 -80.48(15) . . . . ?
C1 C20 C31 C36 100.66(15) . . . . ?
C2 C1 C14 C9 38.98(13) . . . . ?
C2 C1 C14 C13 -137.03(11) . . . . ?
C2 C1 C20 C21 -164.94(10) . . . . ?
C2 C1 C20 C31 4.71(18) . . . . ?
C2 C3 C4 C5 1.54(19) . . . . ?
C2 C7 C8 C9 40.56(13) . . . . ?
C2 C7 C8 C40 -134.56(12) . . . . ?
C3 C2 C7 C6 -1.32(16) . . . . ?
C3 C2 C7 C8 -178.06(10) . . . . ?
C3 C4 C5 C6 -1.1(2) . . . . ?
C4 C5 C6 C7 -0.63(19) . . . . ?
C5 C6 C7 C2 1.81(18) . . . . ?
C5 C6 C7 C8 178.33(11) . . . . ?
C6 C7 C8 C9 -136.01(11) . . . . ?
C6 C7 C8 C40 48.87(17) . . . . ?
C7 C2 C3 C4 -0.33(18) . . . . ?
C7 C8 C9 C10 136.10(11) . . . . ?
C7 C8 C9 C14 -42.14(13) . . . . ?
C7 C8 C40 C41 172.11(10) . . . . ?
C7 C8 C40 C51 1.13(18) . . . . ?
C8 C9 C10 C11 -177.49(11) . . . . ?
C8 C9 C14 C1 2.48(14) . . . . ?
C8 C9 C14 C13 178.65(10) . . . . ?
C8 C40 C41 C42 -54.79(17) . . . . ?
C8 C40 C41 C46 131.15(13) . . . . ?
C8 C40 C51 C52 95.92(14) . . . . ?
C8 C40 C51 C56 -90.65(15) . . . . ?
C9 C8 C40 C41 -2.46(18) . . . . ?
C9 C8 C40 C51 -173.44(10) . . . . ?
C9 C10 C11 C12 -1.11(18) . . . . ?
C10 C9 C14 C1 -175.84(10) . . . . ?
C10 C9 C14 C13 0.33(16) . . . . ?
C10 C11 C12 C13 0.45(19) . . . . ?
C11 C12 C13 C14 0.60(19) . . . . ?
C12 C13 C14 C1 174.97(11) . . . . ?
C12 C13 C14 C9 -0.99(17) . . . . ?
C14 C1 C2 C3 138.30(11) . . . . ?
C14 C1 C2 C7 -40.45(14) . . . . ?
C14 C1 C20 C21 11.30(17) . . . . ?
C14 C1 C20 C31 -179.05(10) . . . . ?
C14 C9 C10 C11 0.71(17) . . . . ?
C20 C1 C2 C3 -45.09(17) . . . . ?
C20 C1 C2 C7 136.16(12) . . . . ?
C20 C1 C14 C9 -137.69(12) . . . . ?
C20 C1 C14 C13 46.31(16) . . . . ?
C20 C21 C22 C23 179.26(12) . . . . ?
C20 C21 C26 C25 -178.78(12) . . . . ?
C20 C31 C32 C33 -179.53(12) . . . . ?
C20 C31 C36 C35 -179.90(12) . . . . ?
C21 C20 C31 C32 89.81(13) . . . . ?
C21 C20 C31 C36 -89.05(14) . . . . ?
C21 C22 C23 C24 -0.8(2) . . . . ?
C22 C21 C26 C25 -2.16(19) . . . . ?
C22 C23 C24 C25 -1.2(2) . . . . ?
C23 C24 C25 C26 1.5(2) . . . . ?
C24 C25 C26 C21 0.2(2) . . . . ?
C26 C21 C22 C23 2.5(2) . . . . ?
C31 C20 C21 C22 -116.62(13) . . . . ?
C31 C20 C21 C26 59.98(15) . . . . ?
C31 C32 C33 C34 -0.2(2) . . . . ?
C32 C31 C36 C35 1.22(19) . . . . ?
C32 C33 C34 C35 0.5(2) . . . . ?
C33 C34 C35 C36 0.1(2) . . . . ?
C34 C35 C36 C31 -1.0(2) . . . . ?
C36 C31 C32 C33 -0.62(19) . . . . ?
C40 C8 C9 C10 -48.67(16) . . . . ?
C40 C8 C9 C14 133.08(12) . . . . ?
C40 C41 C42 C43 -174.66(12) . . . . ?
C40 C41 C46 C45 175.38(12) . . . . ?
C40 C51 C52 C53 174.68(12) . . . . ?
C40 C51 C56 C55 -174.72(11) . . . . ?
C41 C40 C51 C52 -76.07(14) . . . . ?
C41 C40 C51 C56 97.36(13) . . . . ?
C41 C42 C43 C44 -0.2(2) . . . . ?
C42 C41 C46 C45 1.11(19) . . . . ?
C42 C43 C44 C45 0.3(2) . . . . ?
C43 C44 C45 C46 0.4(2) . . . . ?
C44 C45 C46 C41 -1.1(2) . . . . ?
C46 C41 C42 C43 -0.45(19) . . . . ?
C51 C40 C41 C42 117.20(12) . . . . ?
C51 C40 C41 C46 -56.87(15) . . . . ?
C51 C52 C53 C54 -0.2(2) . . . . ?
C52 C51 C56 C55 -1.29(18) . . . . ?
C52 C53 C54 C55 -0.1(2) . . . . ?
C53 C54 C55 C56 -0.2(2) . . . . ?
C54 C55 C56 C51 1.0(2) . . . . ?
C56 C51 C52 C53 0.91(19) . . . . ?

####################################################################### 
# 
# 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_kai2a
_database_code_depnum_ccdc_archive 'CCDC 1024630'
_audit_update_record             
;
2014-09-16 deposited with the CCDC.
2015-04-02 downloaded from the CCDC.
;
_audit_creation_date             2013-10-15
_audit_creation_method           
;
  Olex2 1.2-beta
  (compiled May  9 2012 12:37:22, GUI svn.r4230)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C44 H30, C H Cl3'
_chemical_formula_sum            'C45 H31 Cl3'
_chemical_formula_weight         678.05
_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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.6681(2)
_cell_length_b                   17.2389(4)
_cell_length_c                   20.8625(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.222(2)
_cell_angle_gamma                90.00
_cell_volume                     3477.07(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11631
_cell_measurement_temperature    173.1(5)
_cell_measurement_theta_max      71.2750
_cell_measurement_theta_min      4.9500
_exptl_absorpt_coefficient_mu    2.621
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless

_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16573
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         66.99
_diffrn_reflns_theta_min         3.33
_diffrn_ambient_temperature      173.1(5)
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.9650
_diffrn_measured_fraction_theta_max 0.7848
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   43.00   71.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000   30.0000 28

#__ type_ start__ end____ width___ exp.time_
  2 omega  -36.00   26.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -38.0000  150.0000 62

#__ type_ start__ end____ width___ exp.time_
  3 omega  -72.00  -39.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -38.0000  150.0000 33

#__ type_ start__ end____ width___ exp.time_
  4 omega -125.00  -28.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  -77.0000  150.0000 97

#__ type_ start__ end____ width___ exp.time_
  5 omega -108.00  -23.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  125.0000 -120.0000 85

#__ type_ start__ end____ width___ exp.time_
  6 omega   -3.00   76.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000 -125.0000  120.0000 79

#__ type_ start__ end____ width___ exp.time_
  7 omega  -71.00   -5.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000   38.0000  -30.0000 66

#__ type_ start__ end____ width___ exp.time_
  8 omega -107.00  -41.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  -64.0000    0.0000 66

#__ type_ start__ end____ width___ exp.time_
  9 omega  -85.00  -42.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  -50.0000 -180.0000 43

#__ type_ start__ end____ width___ exp.time_
 10 omega   44.00   70.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 11 omega   43.00   69.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 12 omega  123.00  148.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
 13 omega   87.00  177.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   64.0000  -60.0000 90

#__ type_ start__ end____ width___ exp.time_
 14 omega   44.00   71.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
 15 omega   38.00  102.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000  150.0000 64

#__ type_ start__ end____ width___ exp.time_
 16 omega   45.00   71.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 17 omega   40.00   71.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000   60.0000 31

#__ type_ start__ end____ width___ exp.time_
 18 omega   40.00   71.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000  -30.0000 31

#__ type_ start__ end____ width___ exp.time_
 19 omega   39.00   71.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000 -150.0000 32

#__ type_ start__ end____ width___ exp.time_
 20 omega   38.00  146.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000 -150.0000 108

#__ type_ start__ end____ width___ exp.time_
 21 omega   41.00  176.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   12.0000   90.0000 135

#__ type_ start__ end____ width___ exp.time_
 22 omega   39.00   64.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
 23 omega   38.00  137.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -93.0000    5.5974 99
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0086640000
_diffrn_orient_matrix_UB_12      -0.0843856000
_diffrn_orient_matrix_UB_13      0.0239718000
_diffrn_orient_matrix_UB_21      -0.0602962000
_diffrn_orient_matrix_UB_22      -0.0285753000
_diffrn_orient_matrix_UB_23      -0.0642685000
_diffrn_orient_matrix_UB_31      0.1472165000
_diffrn_orient_matrix_UB_32      -0.0067334000
_diffrn_orient_matrix_UB_33      -0.0274208000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           35
_diffrn_source_power             1.75
_diffrn_source_target            Cu
_diffrn_source_voltage           50
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5309
_reflns_number_total             5865
_reflns_odcompleteness_completeness 96.50
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.0026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         5865
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0779
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0927P)²+3.5376P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1766
_refine_ls_wR_factor_ref         0.1815
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4800(2) 0.53154(15) 0.34513(11) 0.0270(5) Uani 1 1 d . . .
C2 C 0.6171(3) 0.55360(14) 0.31809(13) 0.0282(5) Uani 1 1 d . . .
C3 C 0.7421(3) 0.54178(15) 0.35118(13) 0.0315(6) Uani 1 1 d . . .
H3 H 0.7415 0.5165 0.3916 0.038 Uiso 1 1 calc R . .
C4 C 0.8654(3) 0.56651(16) 0.32558(14) 0.0359(6) Uani 1 1 d . . .
H4 H 0.9492 0.5585 0.3485 0.043 Uiso 1 1 calc R . .
C5 C 0.8676(3) 0.60318(17) 0.26617(15) 0.0375(6) Uani 1 1 d . . .
H5 H 0.9527 0.6201 0.2484 0.045 Uiso 1 1 calc R . .
C6 C 0.7446(3) 0.61494(15) 0.23292(13) 0.0323(6) Uani 1 1 d . . .
H6 H 0.7461 0.6399 0.1923 0.039 Uiso 1 1 calc R . .
C7 C 0.6192(2) 0.59055(14) 0.25847(12) 0.0270(5) Uani 1 1 d . . .
C8 C 0.4826(2) 0.60576(13) 0.22629(12) 0.0264(5) Uani 1 1 d . . .
C9 C 0.3765(2) 0.63123(14) 0.27299(12) 0.0274(5) Uani 1 1 d . . .
C10 C 0.2858(3) 0.69127(15) 0.26191(12) 0.0308(5) Uani 1 1 d . . .
H10 H 0.2886 0.7173 0.2218 0.037 Uiso 1 1 calc R . .
C11 C 0.1891(3) 0.71540(15) 0.30796(13) 0.0321(6) Uani 1 1 d . . .
C12 C 0.0950(3) 0.77699(18) 0.29676(16) 0.0432(7) Uani 1 1 d . . .
H12 H 0.0952 0.8029 0.2566 0.052 Uiso 1 1 calc R . .
C13 C 0.0043(3) 0.7994(2) 0.34284(18) 0.0515(8) Uani 1 1 d . . .
H13 H -0.0588 0.8404 0.3343 0.062 Uiso 1 1 calc R . .
C14 C 0.0029(3) 0.7628(2) 0.40296(16) 0.0466(7) Uani 1 1 d . . .
H14 H -0.0599 0.7797 0.4350 0.056 Uiso 1 1 calc R . .
C15 C 0.0913(3) 0.70303(18) 0.41560(14) 0.0379(6) Uani 1 1 d . . .
H15 H 0.0888 0.6782 0.4562 0.046 Uiso 1 1 calc R . .
C16 C 0.1871(2) 0.67757(15) 0.36866(13) 0.0311(6) Uani 1 1 d . . .
C17 C 0.2820(3) 0.61679(16) 0.38012(13) 0.0314(6) Uani 1 1 d . . .
H17 H 0.2820 0.5917 0.4206 0.038 Uiso 1 1 calc R . .
C18 C 0.3745(2) 0.59298(14) 0.33407(12) 0.0283(5) Uani 1 1 d . . .
C20 C 0.4530(3) 0.46327(15) 0.37421(12) 0.0292(5) Uani 1 1 d . . .
C21 C 0.5566(3) 0.39932(14) 0.38065(13) 0.0305(6) Uani 1 1 d . . .
C22 C 0.5843(3) 0.36398(17) 0.43948(15) 0.0380(6) Uani 1 1 d . . .
H22 H 0.5385 0.3817 0.4769 0.046 Uiso 1 1 calc R . .
C23 C 0.6779(3) 0.30345(17) 0.44380(17) 0.0458(8) Uani 1 1 d . . .
H23 H 0.6970 0.2805 0.4843 0.055 Uiso 1 1 calc R . .
C24 C 0.7435(3) 0.27615(17) 0.38976(18) 0.0472(8) Uani 1 1 d . . .
H24 H 0.8074 0.2344 0.3930 0.057 Uiso 1 1 calc R . .
C25 C 0.7164(3) 0.30957(17) 0.33091(17) 0.0452(7) Uani 1 1 d . . .
H25 H 0.7610 0.2906 0.2935 0.054 Uiso 1 1 calc R . .
C26 C 0.6239(3) 0.37079(16) 0.32645(14) 0.0362(6) Uani 1 1 d . . .
H26 H 0.6059 0.3937 0.2858 0.043 Uiso 1 1 calc R . .
C31 C 0.3102(3) 0.44164(15) 0.39555(13) 0.0312(6) Uani 1 1 d . . .
C32 C 0.2711(3) 0.4410(2) 0.45946(15) 0.0451(7) Uani 1 1 d . . .
H32 H 0.3363 0.4552 0.4916 0.054 Uiso 1 1 calc R . .
C33 C 0.1386(4) 0.4199(2) 0.47700(16) 0.0564(9) Uani 1 1 d . . .
H33 H 0.1132 0.4198 0.5209 0.068 Uiso 1 1 calc R . .
C34 C 0.0429(3) 0.3990(2) 0.43072(17) 0.0508(8) Uani 1 1 d . . .
H34 H -0.0485 0.3851 0.4427 0.061 Uiso 1 1 calc R . .
C35 C 0.0805(3) 0.3984(2) 0.36738(16) 0.0461(7) Uani 1 1 d . . .
H35 H 0.0151 0.3838 0.3355 0.055 Uiso 1 1 calc R . .
C36 C 0.2131(3) 0.41891(18) 0.34979(14) 0.0380(6) Uani 1 1 d . . .
H36 H 0.2385 0.4175 0.3059 0.046 Uiso 1 1 calc R . .
C40 C 0.4551(3) 0.59463(14) 0.16301(12) 0.0279(5) Uani 1 1 d . . .
C41 C 0.5549(3) 0.56250(15) 0.11533(13) 0.0293(5) Uani 1 1 d . . .
C42 C 0.5638(3) 0.59332(17) 0.05384(13) 0.0350(6) Uani 1 1 d . . .
H42 H 0.5086 0.6368 0.0426 0.042 Uiso 1 1 calc R . .
C43 C 0.6520(3) 0.5615(2) 0.00887(14) 0.0435(7) Uani 1 1 d . . .
H43 H 0.6582 0.5841 -0.0326 0.052 Uiso 1 1 calc R . .
C44 C 0.7310(3) 0.4973(2) 0.02372(15) 0.0448(7) Uani 1 1 d . . .
H44 H 0.7913 0.4754 -0.0072 0.054 Uiso 1 1 calc R . .
C45 C 0.7213(3) 0.46537(19) 0.08406(16) 0.0444(7) Uani 1 1 d . . .
H45 H 0.7747 0.4209 0.0946 0.053 Uiso 1 1 calc R . .
C46 C 0.6345(3) 0.49740(16) 0.12939(14) 0.0361(6) Uani 1 1 d . . .
H46 H 0.6290 0.4746 0.1708 0.043 Uiso 1 1 calc R . .
C51 C 0.3114(3) 0.60761(15) 0.13722(12) 0.0317(6) Uani 1 1 d . . .
C52 C 0.2735(3) 0.67371(18) 0.10384(15) 0.0421(7) Uani 1 1 d . . .
H52 H 0.3406 0.7126 0.0954 0.050 Uiso 1 1 calc R . .
C53 C 0.1380(4) 0.6838(2) 0.08254(16) 0.0545(9) Uani 1 1 d . . .
H53 H 0.1130 0.7298 0.0602 0.065 Uiso 1 1 calc R . .
C54 C 0.0400(3) 0.6275(2) 0.09359(16) 0.0521(9) Uani 1 1 d . . .
H54 H -0.0523 0.6345 0.0788 0.063 Uiso 1 1 calc R . .
C55 C 0.0766(3) 0.5608(2) 0.12624(16) 0.0476(8) Uani 1 1 d . . .
H55 H 0.0092 0.5219 0.1341 0.057 Uiso 1 1 calc R . .
C56 C 0.2116(3) 0.55065(17) 0.14763(13) 0.0363(6) Uani 1 1 d . . .
H56 H 0.2362 0.5044 0.1696 0.044 Uiso 1 1 calc R . .
C1SA C 0.9994(15) 0.2897(8) 0.1323(5) 0.051(3) Uani 0.67 1 d PD A 1
H1SA H 1.0695 0.2505 0.1462 0.061 Uiso 0.67 1 calc PR A 1
C1SB C 1.004(2) 0.3033(13) 0.1405(9) 0.052(7) Uani 0.33 1 d PD A 2
H1SB H 1.0744 0.2655 0.1565 0.062 Uiso 0.33 1 calc PR A 2
Cl1 Cl 1.07257(11) 0.34825(6) 0.07305(5) 0.0662(3) Uani 1 1 d D . .
Cl2A Cl 0.8589(4) 0.2414(2) 0.09977(18) 0.0903(12) Uani 0.67 1 d PD A 1
Cl2B Cl 0.8500(9) 0.2526(5) 0.1298(3) 0.0749(16) Uani 0.33 1 d PD A 2
Cl3A Cl 0.9548(4) 0.3459(3) 0.19781(19) 0.1110(16) Uani 0.67 1 d PD A 1
Cl3B Cl 0.9782(11) 0.3709(5) 0.2003(4) 0.109(3) Uani 0.33 1 d PD A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.491(4) . ?
C1 C18 1.488(3) . ?
C1 C20 1.350(4) . ?
C2 C3 1.404(3) . ?
C2 C7 1.398(4) . ?
C3 C4 1.376(4) . ?
C4 C5 1.392(4) . ?
C5 C6 1.389(4) . ?
C6 C7 1.391(4) . ?
C7 C8 1.502(3) . ?
C8 C9 1.484(4) . ?
C8 C40 1.359(4) . ?
C9 C10 1.376(4) . ?
C9 C18 1.435(4) . ?
C10 C11 1.406(4) . ?
C11 C12 1.417(4) . ?
C11 C16 1.425(4) . ?
C12 C13 1.360(5) . ?
C13 C14 1.404(5) . ?
C14 C15 1.363(4) . ?
C15 C16 1.420(4) . ?
C16 C17 1.412(4) . ?
C17 C18 1.378(4) . ?
C20 C21 1.495(4) . ?
C20 C31 1.499(4) . ?
C21 C22 1.395(4) . ?
C21 C26 1.396(4) . ?
C22 C23 1.384(4) . ?
C23 C24 1.379(5) . ?
C24 C25 1.381(5) . ?
C25 C26 1.386(4) . ?
C31 C32 1.387(4) . ?
C31 C36 1.393(4) . ?
C32 C33 1.383(5) . ?
C33 C34 1.382(5) . ?
C34 C35 1.372(5) . ?
C35 C36 1.381(4) . ?
C40 C41 1.495(4) . ?
C40 C51 1.505(3) . ?
C41 C42 1.391(4) . ?
C41 C46 1.391(4) . ?
C42 C43 1.383(4) . ?
C43 C44 1.380(5) . ?
C44 C45 1.377(5) . ?
C45 C46 1.382(4) . ?
C51 C52 1.384(4) . ?
C51 C56 1.394(4) . ?
C52 C53 1.393(5) . ?
C53 C54 1.376(6) . ?
C54 C55 1.381(5) . ?
C55 C56 1.389(4) . ?
C1SA Cl1 1.748(11) . ?
C1SA Cl2A 1.729(12) . ?
C1SA Cl3A 1.732(12) . ?
C1SB Cl1 1.741(17) . ?
C1SB Cl2B 1.738(16) . ?
C1SB Cl3B 1.725(18) . ?

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
C18 C1 C2 111.7(2) . . ?
C20 C1 C2 124.5(2) . . ?
C20 C1 C18 123.8(2) . . ?
C3 C2 C1 122.8(2) . . ?
C7 C2 C1 118.0(2) . . ?
C7 C2 C3 119.2(2) . . ?
C4 C3 C2 120.6(3) . . ?
C3 C4 C5 120.2(2) . . ?
C6 C5 C4 119.7(3) . . ?
C5 C6 C7 120.7(3) . . ?
C2 C7 C8 117.5(2) . . ?
C6 C7 C2 119.6(2) . . ?
C6 C7 C8 122.8(2) . . ?
C9 C8 C7 111.5(2) . . ?
C40 C8 C7 125.3(2) . . ?
C40 C8 C9 123.1(2) . . ?
C10 C9 C8 123.7(2) . . ?
C10 C9 C18 119.0(2) . . ?
C18 C9 C8 117.3(2) . . ?
C9 C10 C11 122.2(2) . . ?
C10 C11 C12 122.5(3) . . ?
C10 C11 C16 118.9(2) . . ?
C12 C11 C16 118.6(3) . . ?
C13 C12 C11 120.8(3) . . ?
C12 C13 C14 120.8(3) . . ?
C15 C14 C13 120.3(3) . . ?
C14 C15 C16 120.7(3) . . ?
C15 C16 C11 118.9(2) . . ?
C17 C16 C11 118.6(2) . . ?
C17 C16 C15 122.5(3) . . ?
C18 C17 C16 121.8(2) . . ?
C9 C18 C1 116.9(2) . . ?
C17 C18 C1 123.4(2) . . ?
C17 C18 C9 119.6(2) . . ?
C1 C20 C21 123.5(2) . . ?
C1 C20 C31 122.0(2) . . ?
C21 C20 C31 114.0(2) . . ?
C22 C21 C20 121.8(3) . . ?
C22 C21 C26 118.0(3) . . ?
C26 C21 C20 120.1(2) . . ?
C23 C22 C21 120.7(3) . . ?
C24 C23 C22 120.5(3) . . ?
C23 C24 C25 119.9(3) . . ?
C24 C25 C26 119.9(3) . . ?
C25 C26 C21 121.1(3) . . ?
C32 C31 C20 122.8(2) . . ?
C32 C31 C36 118.1(3) . . ?
C36 C31 C20 119.0(2) . . ?
C33 C32 C31 120.8(3) . . ?
C34 C33 C32 120.1(3) . . ?
C35 C34 C33 119.7(3) . . ?
C34 C35 C36 120.3(3) . . ?
C35 C36 C31 120.9(3) . . ?
C8 C40 C41 125.0(2) . . ?
C8 C40 C51 120.2(2) . . ?
C41 C40 C51 114.5(2) . . ?
C42 C41 C40 121.0(2) . . ?
C46 C41 C40 121.1(2) . . ?
C46 C41 C42 117.8(3) . . ?
C43 C42 C41 121.0(3) . . ?
C44 C43 C42 120.5(3) . . ?
C45 C44 C43 119.1(3) . . ?
C44 C45 C46 120.7(3) . . ?
C45 C46 C41 121.0(3) . . ?
C52 C51 C40 123.0(3) . . ?
C52 C51 C56 118.5(3) . . ?
C56 C51 C40 118.6(2) . . ?
C51 C52 C53 120.6(3) . . ?
C54 C53 C52 120.4(3) . . ?
C53 C54 C55 119.6(3) . . ?
C54 C55 C56 120.1(3) . . ?
C55 C56 C51 120.7(3) . . ?
Cl2A C1SA Cl1 108.7(7) . . ?
Cl2A C1SA Cl3A 112.4(8) . . ?
Cl3A C1SA Cl1 109.7(8) . . ?
Cl2B C1SB Cl1 116.7(12) . . ?
Cl3B C1SB Cl1 109.8(12) . . ?
Cl3B C1SB Cl2B 107.9(10) . . ?
C1SB Cl1 C1SA 9.7(9) . . ?

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
C1 C2 C3 C4 -176.8(2) . . . . ?
C1 C2 C7 C6 177.3(2) . . . . ?
C1 C2 C7 C8 0.4(3) . . . . ?
C1 C20 C21 C22 129.2(3) . . . . ?
C1 C20 C21 C26 -53.9(3) . . . . ?
C1 C20 C31 C32 -106.8(3) . . . . ?
C1 C20 C31 C36 75.2(3) . . . . ?
C2 C1 C18 C9 39.9(3) . . . . ?
C2 C1 C18 C17 -136.7(2) . . . . ?
C2 C1 C20 C21 -2.6(4) . . . . ?
C2 C1 C20 C31 -174.8(2) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C2 C7 C8 C9 40.1(3) . . . . ?
C2 C7 C8 C40 -137.0(3) . . . . ?
C3 C2 C7 C6 0.0(4) . . . . ?
C3 C2 C7 C8 -176.9(2) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
C4 C5 C6 C7 0.1(4) . . . . ?
C5 C6 C7 C2 -0.2(4) . . . . ?
C5 C6 C7 C8 176.5(2) . . . . ?
C6 C7 C8 C9 -136.7(2) . . . . ?
C6 C7 C8 C40 46.2(4) . . . . ?
C7 C2 C3 C4 0.3(4) . . . . ?
C7 C8 C9 C10 136.5(2) . . . . ?
C7 C8 C9 C18 -40.3(3) . . . . ?
C7 C8 C40 C41 2.4(4) . . . . ?
C7 C8 C40 C51 176.4(2) . . . . ?
C8 C9 C10 C11 -178.1(2) . . . . ?
C8 C9 C18 C1 0.4(3) . . . . ?
C8 C9 C18 C17 177.2(2) . . . . ?
C8 C40 C41 C42 -139.4(3) . . . . ?
C8 C40 C41 C46 45.3(4) . . . . ?
C8 C40 C51 C52 101.8(3) . . . . ?
C8 C40 C51 C56 -77.9(3) . . . . ?
C9 C8 C40 C41 -174.4(2) . . . . ?
C9 C8 C40 C51 -0.4(4) . . . . ?
C9 C10 C11 C12 -179.7(2) . . . . ?
C9 C10 C11 C16 1.4(4) . . . . ?
C10 C9 C18 C1 -176.5(2) . . . . ?
C10 C9 C18 C17 0.2(3) . . . . ?
C10 C11 C12 C13 -179.0(3) . . . . ?
C10 C11 C16 C15 178.7(2) . . . . ?
C10 C11 C16 C17 -0.4(3) . . . . ?
C11 C12 C13 C14 0.8(5) . . . . ?
C11 C16 C17 C18 -0.7(4) . . . . ?
C12 C11 C16 C15 -0.2(4) . . . . ?
C12 C11 C16 C17 -179.3(2) . . . . ?
C12 C13 C14 C15 -1.1(5) . . . . ?
C13 C14 C15 C16 0.8(5) . . . . ?
C14 C15 C16 C11 -0.1(4) . . . . ?
C14 C15 C16 C17 178.9(3) . . . . ?
C15 C16 C17 C18 -179.8(2) . . . . ?
C16 C11 C12 C13 -0.2(4) . . . . ?
C16 C17 C18 C1 177.3(2) . . . . ?
C16 C17 C18 C9 0.8(4) . . . . ?
C18 C1 C2 C3 136.6(2) . . . . ?
C18 C1 C2 C7 -40.6(3) . . . . ?
C18 C1 C20 C21 175.1(2) . . . . ?
C18 C1 C20 C31 2.9(4) . . . . ?
C18 C9 C10 C11 -1.4(4) . . . . ?
C20 C1 C2 C3 -45.5(4) . . . . ?
C20 C1 C2 C7 137.3(2) . . . . ?
C20 C1 C18 C9 -138.0(2) . . . . ?
C20 C1 C18 C17 45.4(4) . . . . ?
C20 C21 C22 C23 178.2(2) . . . . ?
C20 C21 C26 C25 -177.5(2) . . . . ?
C20 C31 C32 C33 -179.4(3) . . . . ?
C20 C31 C36 C35 179.9(3) . . . . ?
C21 C20 C31 C32 80.4(3) . . . . ?
C21 C20 C31 C36 -97.6(3) . . . . ?
C21 C22 C23 C24 -1.1(4) . . . . ?
C22 C21 C26 C25 -0.5(4) . . . . ?
C22 C23 C24 C25 0.3(4) . . . . ?
C23 C24 C25 C26 0.4(4) . . . . ?
C24 C25 C26 C21 -0.3(4) . . . . ?
C26 C21 C22 C23 1.2(4) . . . . ?
C31 C20 C21 C22 -58.1(3) . . . . ?
C31 C20 C21 C26 118.8(3) . . . . ?
C31 C32 C33 C34 0.1(6) . . . . ?
C32 C31 C36 C35 1.8(4) . . . . ?
C32 C33 C34 C35 0.7(6) . . . . ?
C33 C34 C35 C36 -0.3(6) . . . . ?
C34 C35 C36 C31 -1.0(5) . . . . ?
C36 C31 C32 C33 -1.4(5) . . . . ?
C40 C8 C9 C10 -46.3(4) . . . . ?
C40 C8 C9 C18 136.9(2) . . . . ?
C40 C41 C42 C43 -177.2(2) . . . . ?
C40 C41 C46 C45 176.5(2) . . . . ?
C40 C51 C52 C53 -178.2(3) . . . . ?
C40 C51 C56 C55 178.3(3) . . . . ?
C41 C40 C51 C52 -83.6(3) . . . . ?
C41 C40 C51 C56 96.7(3) . . . . ?
C41 C42 C43 C44 1.4(4) . . . . ?
C42 C41 C46 C45 1.1(4) . . . . ?
C42 C43 C44 C45 -0.2(4) . . . . ?
C43 C44 C45 C46 -0.5(5) . . . . ?
C44 C45 C46 C41 0.0(4) . . . . ?
C46 C41 C42 C43 -1.8(4) . . . . ?
C51 C40 C41 C42 46.3(3) . . . . ?
C51 C40 C41 C46 -129.0(3) . . . . ?
C51 C52 C53 C54 -1.0(5) . . . . ?
C52 C51 C56 C55 -1.4(4) . . . . ?
C52 C53 C54 C55 0.3(5) . . . . ?
C53 C54 C55 C56 -0.2(5) . . . . ?
C54 C55 C56 C51 0.8(5) . . . . ?
C56 C51 C52 C53 1.5(4) . . . . ?
Cl2A C1SA Cl1 C1SB 137(9) . . . . ?
Cl2B C1SB Cl1 C1SA -45(7) . . . . ?
Cl3A C1SA Cl1 C1SB 14(7) . . . . ?
Cl3B C1SB Cl1 C1SA -168(9) . . . . ?

####################################################################### 
# 
# 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_kai1cult
_database_code_depnum_ccdc_archive 'CCDC 1024631'
_audit_update_record             
;
2014-09-16 deposited with the CCDC.
2015-04-02 downloaded from the CCDC.
;
_audit_creation_date             2013-10-28
_audit_creation_method           
;
  Olex2 1.2-beta
  (compiled May  9 2012 12:37:22, GUI svn.r4230)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C48 H32'
_chemical_formula_sum            'C48 H32'
_chemical_formula_weight         608.74
_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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c
_space_group_IT_number           15

_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   28.4000(7)
_cell_length_b                   12.0889(2)
_cell_length_c                   20.7374(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.271(3)
_cell_angle_gamma                90.00
_cell_volume                     6678.7(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11318
_cell_measurement_temperature    173.0(3)
_cell_measurement_theta_max      71.6070
_cell_measurement_theta_min      4.0200
_exptl_absorpt_coefficient_mu    0.519
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19414
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         66.98
_diffrn_reflns_theta_min         4.02
_diffrn_ambient_temperature      173.0(3)
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.9934
_diffrn_measured_fraction_theta_max 0.8155
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   44.00   83.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000  -30.0000 39

#__ type_ start__ end____ width___ exp.time_
  2 omega  -26.00   72.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   38.0000  120.0000 98

#__ type_ start__ end____ width___ exp.time_
  3 omega -125.00  -29.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  -77.0000   90.0000 96

#__ type_ start__ end____ width___ exp.time_
  4 omega  -70.00   16.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000   38.0000 -120.0000 86

#__ type_ start__ end____ width___ exp.time_
  5 omega -112.00  -30.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  125.0000 -120.0000 82

#__ type_ start__ end____ width___ exp.time_
  6 omega   73.00  126.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000   90.0000 53

#__ type_ start__ end____ width___ exp.time_
  7 omega -122.00  -41.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  -64.0000  120.0000 81

#__ type_ start__ end____ width___ exp.time_
  8 omega  -71.00  -18.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000   38.0000   90.0000 53

#__ type_ start__ end____ width___ exp.time_
  9 omega   37.00   63.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega   42.00   71.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000   60.0000 29

#__ type_ start__ end____ width___ exp.time_
 11 omega   40.00   83.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000 -150.0000 43

#__ type_ start__ end____ width___ exp.time_
 12 omega   38.00  129.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000  150.0000 91

#__ type_ start__ end____ width___ exp.time_
 13 omega   45.00  106.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000   90.0000 61

#__ type_ start__ end____ width___ exp.time_
 14 omega  122.00  148.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 15 omega   38.00   71.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000  120.0000 33

#__ type_ start__ end____ width___ exp.time_
 16 omega   37.00   69.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000    0.0000 32

#__ type_ start__ end____ width___ exp.time_
 17 omega   53.00  147.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000  -60.0000 94

#__ type_ start__ end____ width___ exp.time_
 18 omega   83.00  174.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   25.0000  -90.0000 91

#__ type_ start__ end____ width___ exp.time_
 19 omega   41.00   71.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000  150.0000 30

#__ type_ start__ end____ width___ exp.time_
 20 omega   38.00   71.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000  -90.0000 33

#__ type_ start__ end____ width___ exp.time_
 21 omega   38.00   63.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 22 omega   60.00  167.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   12.0000 -150.0000 107

#__ type_ start__ end____ width___ exp.time_
 23 omega   41.00   71.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000 -120.0000 30
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0485532000
_diffrn_orient_matrix_UB_12      0.0289455000
_diffrn_orient_matrix_UB_13      -0.0596460000
_diffrn_orient_matrix_UB_21      -0.0116328000
_diffrn_orient_matrix_UB_22      0.0908213000
_diffrn_orient_matrix_UB_23      0.0444398000
_diffrn_orient_matrix_UB_31      0.0291420000
_diffrn_orient_matrix_UB_32      0.0845057000
_diffrn_orient_matrix_UB_33      -0.0272853000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           35
_diffrn_source_power             1.75
_diffrn_source_target            Cu
_diffrn_source_voltage           50
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5502
_reflns_number_total             5903
_reflns_odcompleteness_completeness 99.34
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.166
_refine_diff_density_min         -0.166
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5903
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0505P)²+2.5418P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.0966
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.16420(4) 0.69342(8) 0.52494(5) 0.0260(2) Uani 1 1 d . . .
C2 C 0.15747(4) 0.80709(8) 0.54856(5) 0.0260(2) Uani 1 1 d . . .
C3 C 0.17490(4) 0.90138(8) 0.52747(5) 0.0289(2) Uani 1 1 d . . .
H3 H 0.1919 0.8956 0.4954 0.035 Uiso 1 1 calc R . .
C4 C 0.16807(4) 1.00703(9) 0.55245(5) 0.0301(2) Uani 1 1 d . . .
C5 C 0.18499(5) 1.10564(9) 0.53031(6) 0.0375(3) Uani 1 1 d . . .
H5 H 0.2016 1.1015 0.4978 0.045 Uiso 1 1 calc R . .
C6 C 0.17767(5) 1.20626(10) 0.55517(7) 0.0422(3) Uani 1 1 d . . .
H6 H 0.1891 1.2715 0.5397 0.051 Uiso 1 1 calc R . .
C7 C 0.15325(5) 1.21378(9) 0.60363(7) 0.0425(3) Uani 1 1 d . . .
H7 H 0.1485 1.2841 0.6210 0.051 Uiso 1 1 calc R . .
C8 C 0.13627(5) 1.12068(9) 0.62591(6) 0.0367(3) Uani 1 1 d . . .
H8 H 0.1197 1.1270 0.6585 0.044 Uiso 1 1 calc R . .
C9 C 0.14307(4) 1.01461(9) 0.60096(5) 0.0299(2) Uani 1 1 d . . .
C10 C 0.12556(4) 0.91643(8) 0.62247(5) 0.0282(2) Uani 1 1 d . . .
H10 H 0.1090 0.9211 0.6551 0.034 Uiso 1 1 calc R . .
C11 C 0.13200(4) 0.81469(8) 0.59722(5) 0.0256(2) Uani 1 1 d . . .
C12 C 0.11650(4) 0.70838(8) 0.62065(5) 0.0251(2) Uani 1 1 d . . .
C13 C 0.15580(4) 0.62133(8) 0.63250(5) 0.0249(2) Uani 1 1 d . . .
C14 C 0.17016(4) 0.55307(8) 0.68873(5) 0.0267(2) Uani 1 1 d . . .
H14 H 0.1541 0.5594 0.7218 0.032 Uiso 1 1 calc R . .
C15 C 0.20843(4) 0.47343(8) 0.69855(5) 0.0276(2) Uani 1 1 d . . .
C16 C 0.22175(4) 0.39898(9) 0.75510(6) 0.0340(2) Uani 1 1 d . . .
H16 H 0.2045 0.4021 0.7870 0.041 Uiso 1 1 calc R . .
C17 C 0.25896(5) 0.32325(10) 0.76397(6) 0.0384(3) Uani 1 1 d . . .
H17 H 0.2671 0.2728 0.8013 0.046 Uiso 1 1 calc R . .
C18 C 0.28558(5) 0.31963(10) 0.71763(6) 0.0393(3) Uani 1 1 d . . .
H18 H 0.3124 0.2686 0.7252 0.047 Uiso 1 1 calc R . .
C19 C 0.27317(4) 0.38859(9) 0.66225(6) 0.0350(2) Uani 1 1 d . . .
H19 H 0.2912 0.3845 0.6313 0.042 Uiso 1 1 calc R . .
C20 C 0.23356(4) 0.46657(8) 0.65027(5) 0.0285(2) Uani 1 1 d . . .
C21 C 0.21846(4) 0.53812(8) 0.59262(5) 0.0282(2) Uani 1 1 d . . .
H21 H 0.2350 0.5341 0.5600 0.034 Uiso 1 1 calc R . .
C22 C 0.18025(4) 0.61331(8) 0.58302(5) 0.0253(2) Uani 1 1 d . . .
C30 C 0.15352(4) 0.66434(8) 0.45879(5) 0.0271(2) Uani 1 1 d . . .
C31 C 0.15119(4) 0.54637(8) 0.43563(5) 0.0288(2) Uani 1 1 d . . .
C32 C 0.11050(5) 0.48204(10) 0.43504(7) 0.0418(3) Uani 1 1 d . . .
H32 H 0.0858 0.5123 0.4513 0.050 Uiso 1 1 calc R . .
C33 C 0.10554(6) 0.37401(11) 0.41099(8) 0.0505(3) Uani 1 1 d . . .
H33 H 0.0777 0.3306 0.4111 0.061 Uiso 1 1 calc R . .
C34 C 0.14111(6) 0.32970(10) 0.38685(7) 0.0467(3) Uani 1 1 d . . .
H34 H 0.1376 0.2560 0.3700 0.056 Uiso 1 1 calc R . .
C35 C 0.18152(5) 0.39239(11) 0.38727(7) 0.0456(3) Uani 1 1 d . . .
H35 H 0.2062 0.3615 0.3713 0.055 Uiso 1 1 calc R . .
C36 C 0.18646(4) 0.50087(10) 0.41098(6) 0.0371(3) Uani 1 1 d . . .
H36 H 0.2142 0.5441 0.4103 0.044 Uiso 1 1 calc R . .
C41 C 0.13573(4) 0.74566(8) 0.40078(5) 0.0289(2) Uani 1 1 d . . .
C42 C 0.08590(5) 0.77969(10) 0.37758(6) 0.0370(3) Uani 1 1 d . . .
H42 H 0.0637 0.7520 0.3990 0.044 Uiso 1 1 calc R . .
C43 C 0.06840(5) 0.85367(11) 0.32343(7) 0.0466(3) Uani 1 1 d . . .
H43 H 0.0343 0.8768 0.3081 0.056 Uiso 1 1 calc R . .
C44 C 0.10036(6) 0.89387(10) 0.29165(7) 0.0494(3) Uani 1 1 d . . .
H44 H 0.0884 0.9452 0.2549 0.059 Uiso 1 1 calc R . .
C45 C 0.14973(6) 0.85931(11) 0.31351(7) 0.0481(3) Uani 1 1 d . . .
H45 H 0.1717 0.8864 0.2914 0.058 Uiso 1 1 calc R . .
C46 C 0.16739(5) 0.78523(10) 0.36761(6) 0.0392(3) Uani 1 1 d . . .
H46 H 0.2013 0.7613 0.3822 0.047 Uiso 1 1 calc R . .
C50 C 0.07199(4) 0.68977(8) 0.62858(5) 0.0274(2) Uani 1 1 d . . .
C51 C 0.05885(4) 0.57639(9) 0.64656(6) 0.0319(2) Uani 1 1 d . . .
C52 C 0.04751(5) 0.49469(10) 0.59664(7) 0.0441(3) Uani 1 1 d . . .
H52 H 0.0453 0.5128 0.5511 0.053 Uiso 1 1 calc R . .
C53 C 0.03933(6) 0.38641(12) 0.61269(10) 0.0649(4) Uani 1 1 d . . .
H53 H 0.0317 0.3308 0.5782 0.078 Uiso 1 1 calc R . .
C54 C 0.04218(6) 0.35963(14) 0.67824(11) 0.0717(5) Uani 1 1 d . . .
H54 H 0.0372 0.2853 0.6893 0.086 Uiso 1 1 calc R . .
C55 C 0.05227(6) 0.44059(14) 0.72807(9) 0.0620(4) Uani 1 1 d . . .
H55 H 0.0539 0.4220 0.7733 0.074 Uiso 1 1 calc R . .
C56 C 0.06005(5) 0.54890(12) 0.71233(7) 0.0455(3) Uani 1 1 d . . .
H56 H 0.0662 0.6047 0.7466 0.055 Uiso 1 1 calc R . .
C61 C 0.03099(4) 0.77368(9) 0.61310(6) 0.0314(2) Uani 1 1 d . . .
C62 C 0.01078(5) 0.81912(10) 0.54762(7) 0.0439(3) Uani 1 1 d . . .
H62 H 0.0241 0.7991 0.5131 0.053 Uiso 1 1 calc R . .
C63 C -0.02878(6) 0.89352(12) 0.53257(8) 0.0566(4) Uani 1 1 d . . .
H63 H -0.0427 0.9232 0.4875 0.068 Uiso 1 1 calc R . .
C64 C -0.04797(5) 0.92468(12) 0.58198(9) 0.0572(4) Uani 1 1 d . . .
H64 H -0.0748 0.9763 0.5714 0.069 Uiso 1 1 calc R . .
C65 C -0.02821(6) 0.88079(11) 0.64691(9) 0.0547(4) Uani 1 1 d . . .
H65 H -0.0414 0.9023 0.6814 0.066 Uiso 1 1 calc R . .
C66 C 0.01084(5) 0.80521(10) 0.66239(7) 0.0442(3) Uani 1 1 d . . .
H66 H 0.0240 0.7746 0.7073 0.053 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
C1 C2 1.4933(14) . ?
C1 C22 1.4887(14) . ?
C1 C30 1.3450(15) . ?
C2 C3 1.3732(15) . ?
C2 C11 1.4338(15) . ?
C3 C4 1.4166(15) . ?
C4 C5 1.4198(15) . ?
C4 C9 1.4212(16) . ?
C5 C6 1.3647(17) . ?
C6 C7 1.408(2) . ?
C7 C8 1.3663(17) . ?
C8 C9 1.4207(15) . ?
C9 C10 1.4172(15) . ?
C10 C11 1.3736(14) . ?
C11 C12 1.4931(14) . ?
C12 C13 1.4912(14) . ?
C12 C50 1.3489(15) . ?
C13 C14 1.3704(14) . ?
C13 C22 1.4276(14) . ?
C14 C15 1.4128(15) . ?
C15 C16 1.4217(15) . ?
C15 C20 1.4190(15) . ?
C16 C17 1.3617(17) . ?
C17 C18 1.4142(18) . ?
C18 C19 1.3629(17) . ?
C19 C20 1.4221(15) . ?
C20 C21 1.4164(15) . ?
C21 C22 1.3761(14) . ?
C30 C31 1.4989(14) . ?
C30 C41 1.4992(14) . ?
C31 C32 1.3894(16) . ?
C31 C36 1.3863(16) . ?
C32 C33 1.3875(18) . ?
C33 C34 1.381(2) . ?
C34 C35 1.373(2) . ?
C35 C36 1.3904(17) . ?
C41 C42 1.3900(16) . ?
C41 C46 1.3924(16) . ?
C42 C43 1.3860(17) . ?
C43 C44 1.382(2) . ?
C44 C45 1.380(2) . ?
C45 C46 1.3865(18) . ?
C50 C51 1.5011(14) . ?
C50 C61 1.4930(14) . ?
C51 C52 1.3856(18) . ?
C51 C56 1.3929(17) . ?
C52 C53 1.390(2) . ?
C53 C54 1.372(3) . ?
C54 C55 1.379(3) . ?
C55 C56 1.385(2) . ?
C61 C62 1.3910(17) . ?
C61 C66 1.3866(17) . ?
C62 C63 1.3876(19) . ?
C63 C64 1.370(2) . ?
C64 C65 1.373(2) . ?
C65 C66 1.3861(18) . ?

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
C22 C1 C2 111.79(8) . . ?
C30 C1 C2 124.47(9) . . ?
C30 C1 C22 123.56(9) . . ?
C3 C2 C1 123.92(9) . . ?
C3 C2 C11 119.77(9) . . ?
C11 C2 C1 116.30(9) . . ?
C2 C3 C4 121.45(10) . . ?
C3 C4 C5 122.29(10) . . ?
C3 C4 C9 118.84(9) . . ?
C5 C4 C9 118.87(10) . . ?
C6 C5 C4 120.89(12) . . ?
C5 C6 C7 120.29(11) . . ?
C8 C7 C6 120.47(11) . . ?
C7 C8 C9 120.79(11) . . ?
C8 C9 C4 118.69(10) . . ?
C10 C9 C4 118.99(9) . . ?
C10 C9 C8 122.31(10) . . ?
C11 C10 C9 121.49(10) . . ?
C2 C11 C12 116.83(8) . . ?
C10 C11 C2 119.46(9) . . ?
C10 C11 C12 123.61(9) . . ?
C13 C12 C11 111.89(8) . . ?
C50 C12 C11 125.28(9) . . ?
C50 C12 C13 122.80(9) . . ?
C14 C13 C12 123.39(9) . . ?
C14 C13 C22 119.69(9) . . ?
C22 C13 C12 116.89(9) . . ?
C13 C14 C15 121.34(10) . . ?
C14 C15 C16 121.45(10) . . ?
C14 C15 C20 119.21(9) . . ?
C20 C15 C16 119.33(10) . . ?
C17 C16 C15 120.62(11) . . ?
C16 C17 C18 120.11(11) . . ?
C19 C18 C17 120.70(10) . . ?
C18 C19 C20 120.70(11) . . ?
C15 C20 C19 118.45(10) . . ?
C21 C20 C15 118.73(9) . . ?
C21 C20 C19 122.82(10) . . ?
C22 C21 C20 121.22(10) . . ?
C13 C22 C1 116.65(9) . . ?
C21 C22 C1 123.49(9) . . ?
C21 C22 C13 119.77(9) . . ?
C1 C30 C31 123.01(9) . . ?
C1 C30 C41 122.76(9) . . ?
C31 C30 C41 113.68(8) . . ?
C32 C31 C30 118.66(10) . . ?
C36 C31 C30 122.57(10) . . ?
C36 C31 C32 118.66(10) . . ?
C33 C32 C31 120.70(12) . . ?
C34 C33 C32 119.96(13) . . ?
C35 C34 C33 119.88(11) . . ?
C34 C35 C36 120.32(12) . . ?
C31 C36 C35 120.48(12) . . ?
C42 C41 C30 119.43(10) . . ?
C42 C41 C46 118.80(10) . . ?
C46 C41 C30 121.73(10) . . ?
C43 C42 C41 120.51(12) . . ?
C44 C43 C42 120.20(13) . . ?
C45 C44 C43 119.83(11) . . ?
C44 C45 C46 120.18(12) . . ?
C45 C46 C41 120.47(12) . . ?
C12 C50 C51 120.44(9) . . ?
C12 C50 C61 123.67(9) . . ?
C61 C50 C51 115.55(9) . . ?
C52 C51 C50 118.61(10) . . ?
C52 C51 C56 118.82(11) . . ?
C56 C51 C50 122.50(11) . . ?
C51 C52 C53 120.48(14) . . ?
C54 C53 C52 120.13(16) . . ?
C53 C54 C55 120.02(14) . . ?
C54 C55 C56 120.19(15) . . ?
C55 C56 C51 120.29(14) . . ?
C62 C61 C50 120.37(10) . . ?
C66 C61 C50 121.23(10) . . ?
C66 C61 C62 118.36(11) . . ?
C63 C62 C61 120.23(13) . . ?
C64 C63 C62 120.74(14) . . ?
C63 C64 C65 119.60(12) . . ?
C64 C65 C66 120.27(14) . . ?
C65 C66 C61 120.79(13) . . ?

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
C1 C2 C3 C4 -179.02(9) . . . . ?
C1 C2 C11 C10 178.42(9) . . . . ?
C1 C2 C11 C12 1.92(13) . . . . ?
C1 C30 C31 C32 73.18(14) . . . . ?
C1 C30 C31 C36 -110.71(13) . . . . ?
C1 C30 C41 C42 -78.39(14) . . . . ?
C1 C30 C41 C46 104.02(13) . . . . ?
C2 C1 C22 C13 42.25(12) . . . . ?
C2 C1 C22 C21 -134.19(10) . . . . ?
C2 C1 C30 C31 -167.85(9) . . . . ?
C2 C1 C30 C41 3.13(16) . . . . ?
C2 C3 C4 C5 -178.82(10) . . . . ?
C2 C3 C4 C9 0.69(15) . . . . ?
C2 C11 C12 C13 40.58(12) . . . . ?
C2 C11 C12 C50 -137.50(10) . . . . ?
C3 C2 C11 C10 -0.34(15) . . . . ?
C3 C2 C11 C12 -176.84(9) . . . . ?
C3 C4 C5 C6 179.75(11) . . . . ?
C3 C4 C9 C8 180.00(10) . . . . ?
C3 C4 C9 C10 -0.33(15) . . . . ?
C4 C5 C6 C7 0.24(19) . . . . ?
C4 C9 C10 C11 -0.36(15) . . . . ?
C5 C4 C9 C8 -0.47(15) . . . . ?
C5 C4 C9 C10 179.19(10) . . . . ?
C5 C6 C7 C8 -0.51(19) . . . . ?
C6 C7 C8 C9 0.28(19) . . . . ?
C7 C8 C9 C4 0.21(17) . . . . ?
C7 C8 C9 C10 -179.44(11) . . . . ?
C8 C9 C10 C11 179.29(10) . . . . ?
C9 C4 C5 C6 0.25(17) . . . . ?
C9 C10 C11 C2 0.70(15) . . . . ?
C9 C10 C11 C12 176.95(9) . . . . ?
C10 C11 C12 C13 -135.76(10) . . . . ?
C10 C11 C12 C50 46.16(15) . . . . ?
C11 C2 C3 C4 -0.36(15) . . . . ?
C11 C12 C13 C14 135.83(10) . . . . ?
C11 C12 C13 C22 -41.94(12) . . . . ?
C11 C12 C50 C51 174.64(9) . . . . ?
C11 C12 C50 C61 1.57(16) . . . . ?
C12 C13 C14 C15 -178.52(9) . . . . ?
C12 C13 C22 C1 0.45(13) . . . . ?
C12 C13 C22 C21 177.03(9) . . . . ?
C12 C50 C51 C52 -72.33(14) . . . . ?
C12 C50 C51 C56 104.43(13) . . . . ?
C12 C50 C61 C62 58.22(15) . . . . ?
C12 C50 C61 C66 -124.20(12) . . . . ?
C13 C12 C50 C51 -3.25(15) . . . . ?
C13 C12 C50 C61 -176.32(9) . . . . ?
C13 C14 C15 C16 -176.96(10) . . . . ?
C13 C14 C15 C20 2.06(15) . . . . ?
C14 C13 C22 C1 -177.40(9) . . . . ?
C14 C13 C22 C21 -0.82(14) . . . . ?
C14 C15 C16 C17 -179.56(10) . . . . ?
C14 C15 C20 C19 177.81(10) . . . . ?
C14 C15 C20 C21 -1.68(14) . . . . ?
C15 C16 C17 C18 1.43(18) . . . . ?
C15 C20 C21 C22 0.08(15) . . . . ?
C16 C15 C20 C19 -3.14(15) . . . . ?
C16 C15 C20 C21 177.37(10) . . . . ?
C16 C17 C18 C19 -2.54(18) . . . . ?
C17 C18 C19 C20 0.73(18) . . . . ?
C18 C19 C20 C15 2.10(16) . . . . ?
C18 C19 C20 C21 -178.44(11) . . . . ?
C19 C20 C21 C22 -179.38(10) . . . . ?
C20 C15 C16 C17 1.41(16) . . . . ?
C20 C21 C22 C1 177.51(9) . . . . ?
C20 C21 C22 C13 1.18(15) . . . . ?
C22 C1 C2 C3 135.28(10) . . . . ?
C22 C1 C2 C11 -43.43(12) . . . . ?
C22 C1 C30 C31 6.89(16) . . . . ?
C22 C1 C30 C41 177.87(9) . . . . ?
C22 C13 C14 C15 -0.81(15) . . . . ?
C30 C1 C2 C3 -49.44(15) . . . . ?
C30 C1 C2 C11 131.86(11) . . . . ?
C30 C1 C22 C13 -133.08(10) . . . . ?
C30 C1 C22 C21 50.48(15) . . . . ?
C30 C31 C32 C33 176.98(12) . . . . ?
C30 C31 C36 C35 -177.18(11) . . . . ?
C30 C41 C42 C43 -179.14(10) . . . . ?
C30 C41 C46 C45 179.14(11) . . . . ?
C31 C30 C41 C42 93.36(12) . . . . ?
C31 C30 C41 C46 -84.23(13) . . . . ?
C31 C32 C33 C34 -0.5(2) . . . . ?
C32 C31 C36 C35 -1.07(18) . . . . ?
C32 C33 C34 C35 0.6(2) . . . . ?
C33 C34 C35 C36 -0.9(2) . . . . ?
C34 C35 C36 C31 1.19(19) . . . . ?
C36 C31 C32 C33 0.72(19) . . . . ?
C41 C30 C31 C32 -98.54(12) . . . . ?
C41 C30 C31 C36 77.56(13) . . . . ?
C41 C42 C43 C44 0.39(19) . . . . ?
C42 C41 C46 C45 1.54(17) . . . . ?
C42 C43 C44 C45 0.7(2) . . . . ?
C43 C44 C45 C46 -0.6(2) . . . . ?
C44 C45 C46 C41 -0.52(19) . . . . ?
C46 C41 C42 C43 -1.47(17) . . . . ?
C50 C12 C13 C14 -46.03(15) . . . . ?
C50 C12 C13 C22 136.20(10) . . . . ?
C50 C51 C52 C53 174.50(12) . . . . ?
C50 C51 C56 C55 -173.83(11) . . . . ?
C50 C61 C62 C63 177.23(12) . . . . ?
C50 C61 C66 C65 -178.12(12) . . . . ?
C51 C50 C61 C62 -115.16(12) . . . . ?
C51 C50 C61 C66 62.42(14) . . . . ?
C51 C52 C53 C54 0.3(2) . . . . ?
C52 C51 C56 C55 2.92(18) . . . . ?
C52 C53 C54 C55 1.2(3) . . . . ?
C53 C54 C55 C56 -0.6(2) . . . . ?
C54 C55 C56 C51 -1.4(2) . . . . ?
C56 C51 C52 C53 -2.38(19) . . . . ?
C61 C50 C51 C52 101.28(12) . . . . ?
C61 C50 C51 C56 -81.96(13) . . . . ?
C61 C62 C63 C64 1.0(2) . . . . ?
C62 C61 C66 C65 -0.50(19) . . . . ?
C62 C63 C64 C65 -0.8(2) . . . . ?
C63 C64 C65 C66 -0.2(2) . . . . ?
C64 C65 C66 C61 0.8(2) . . . . ?
C66 C61 C62 C63 -0.41(19) . . . . ?

####################################################################### 
# 
# 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_kai6cult
_audit_block_doi                 10.5517/cc13s4kl
_database_code_depnum_ccdc_archive 'CCDC 1036099'
_audit_update_record             
;
2014-11-25 deposited with the CCDC.
2015-04-02 downloaded from the CCDC.
;
_audit_creation_date             2014-01-09
_audit_creation_method           
;
  Olex2 1.2-beta
  (compiled May  9 2012 12:37:22, GUI svn.r4230)
;
_chemical_name_common            ?
_chemical_name_systematic        BDPM-DHT
_chemical_formula_moiety         'C44 H30'
_chemical_formula_sum            'C44 H30'
_chemical_formula_weight         558.68
_chemical_absolute_configuration .
_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'


_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z'

_cell_length_a                   9.2686(2)
_cell_length_b                   7.53440(10)
_cell_length_c                   22.0069(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.349(2)
_cell_angle_gamma                90.00
_cell_volume                     1536.39(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6600
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      71.5630
_cell_measurement_theta_min      6.1820
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8918
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         71.64
_diffrn_reflns_theta_min         6.21
_diffrn_ambient_temperature      173.00(14)
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.9944
_diffrn_measured_fraction_theta_max 0.7111
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   37.00   70.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -120.0000 33

#__ type_ start__ end____ width___ exp.time_
  2 omega   32.00   75.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000  120.0000 43

#__ type_ start__ end____ width___ exp.time_
  3 omega -112.00  -21.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  125.0000 -120.0000 91

#__ type_ start__ end____ width___ exp.time_
  4 omega   74.00  120.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000    0.0000 46

#__ type_ start__ end____ width___ exp.time_
  5 omega    2.00   71.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  -38.0000  -30.0000 69

#__ type_ start__ end____ width___ exp.time_
  6 omega   27.00  123.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   77.0000   90.0000 96

#__ type_ start__ end____ width___ exp.time_
  7 omega   79.00  123.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000  120.0000 44

#__ type_ start__ end____ width___ exp.time_
  8 omega   -6.00   67.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  -38.0000  120.0000 73

#__ type_ start__ end____ width___ exp.time_
  9 omega   40.00   70.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  -30.0000 30

#__ type_ start__ end____ width___ exp.time_
 10 omega   37.00   66.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  120.0000 29

#__ type_ start__ end____ width___ exp.time_
 11 omega   38.00   67.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000   60.0000 29

#__ type_ start__ end____ width___ exp.time_
 12 omega   38.00  124.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000 -150.0000 86

#__ type_ start__ end____ width___ exp.time_
 13 omega   40.00   83.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000 -150.0000 43

#__ type_ start__ end____ width___ exp.time_
 14 omega   37.00   63.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 15 omega  122.00  148.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 16 omega   41.00   68.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
 17 omega   38.00  102.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000    0.0000 64

#__ type_ start__ end____ width___ exp.time_
 18 omega   38.00  146.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000   60.0000 108

#__ type_ start__ end____ width___ exp.time_
 19 omega   89.00  176.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   50.0000  150.0000 87

#__ type_ start__ end____ width___ exp.time_
 20 omega   38.00   63.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000 -111.0000 -108.0000 25

#__ type_ start__ end____ width___ exp.time_
 21 omega   38.00   63.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
 22 omega   43.00   70.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000 -111.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
 23 omega   40.00  159.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   12.0000  -60.0000 119
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1245981000
_diffrn_orient_matrix_UB_12      -0.0927977000
_diffrn_orient_matrix_UB_13      0.0325311000
_diffrn_orient_matrix_UB_21      -0.0874306000
_diffrn_orient_matrix_UB_22      -0.0071974000
_diffrn_orient_matrix_UB_23      -0.0603231000
_diffrn_orient_matrix_UB_31      0.0670132000
_diffrn_orient_matrix_UB_32      -0.1820300000
_diffrn_orient_matrix_UB_33      -0.0142777000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           35
_diffrn_source_power             1.75
_diffrn_source_target            Cu
_diffrn_source_voltage           50
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4106
_reflns_number_total             4245
_reflns_odcompleteness_completeness 99.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1(3)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         4245
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0557
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0900P)²+0.7493P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1504
_refine_ls_wR_factor_ref         0.1517
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7609(3) 0.4411(4) 0.18522(12) 0.0282(6) Uani 1 1 d . . .
C2 C 0.6547(3) 0.5614(4) 0.21450(13) 0.0295(6) Uani 1 1 d . . .
C3 C 0.5634(3) 0.6709(4) 0.18242(12) 0.0313(6) Uani 1 1 d . . .
H3 H 0.5709 0.6782 0.1395 0.038 Uiso 1 1 calc R . .
C4 C 0.4573(3) 0.7742(4) 0.21178(14) 0.0335(6) Uani 1 1 d . . .
C5 C 0.3558(3) 0.8790(5) 0.17884(15) 0.0395(7) Uani 1 1 d . . .
H5 H 0.3592 0.8840 0.1358 0.047 Uiso 1 1 calc R . .
C6 C 0.2526(4) 0.9733(5) 0.20847(17) 0.0443(8) Uani 1 1 d . . .
H6 H 0.1862 1.0448 0.1859 0.053 Uiso 1 1 calc R . .
C7 C 0.2445(3) 0.9649(5) 0.27191(16) 0.0435(8) Uani 1 1 d . . .
H7 H 0.1718 1.0298 0.2920 0.052 Uiso 1 1 calc R . .
C8 C 0.3401(3) 0.8643(5) 0.30525(15) 0.0377(7) Uani 1 1 d . . .
H8 H 0.3338 0.8603 0.3483 0.045 Uiso 1 1 calc R . .
C9 C 0.4494(3) 0.7651(4) 0.27576(13) 0.0323(6) Uani 1 1 d . . .
C10 C 0.5491(3) 0.6588(4) 0.30905(13) 0.0326(6) Uani 1 1 d . . .
H10 H 0.5475 0.6595 0.3522 0.039 Uiso 1 1 calc R . .
C11 C 0.6491(3) 0.5537(4) 0.28001(12) 0.0284(6) Uani 1 1 d . . .
C12 C 0.7525(3) 0.4331(4) 0.31204(12) 0.0293(6) Uani 1 1 d . . .
C13 C 0.8960(3) 0.4291(4) 0.28356(12) 0.0288(6) Uani 1 1 d . . .
C14 C 1.0255(3) 0.4368(4) 0.31693(13) 0.0337(6) Uani 1 1 d . . .
H14 H 1.0237 0.4334 0.3601 0.040 Uiso 1 1 calc R . .
C15 C 1.1556(3) 0.4492(5) 0.28862(14) 0.0368(6) Uani 1 1 d . . .
H15 H 1.2427 0.4536 0.3122 0.044 Uiso 1 1 calc R . .
C16 C 1.1603(3) 0.4554(5) 0.22575(14) 0.0361(7) Uani 1 1 d . . .
H16 H 1.2503 0.4651 0.2063 0.043 Uiso 1 1 calc R . .
C17 C 1.0336(3) 0.4476(5) 0.19149(13) 0.0330(6) Uani 1 1 d . . .
H17 H 1.0370 0.4515 0.1484 0.040 Uiso 1 1 calc R . .
C18 C 0.9004(3) 0.4338(4) 0.21966(13) 0.0304(6) Uani 1 1 d . . .
C20 C 0.7323(3) 0.3437(4) 0.13535(12) 0.0286(6) Uani 1 1 d . . .
C21 C 0.8292(3) 0.1955(4) 0.11594(12) 0.0297(6) Uani 1 1 d . . .
C22 C 0.9226(3) 0.2096(5) 0.06712(13) 0.0369(7) Uani 1 1 d . . .
H22 H 0.9274 0.3177 0.0450 0.044 Uiso 1 1 calc R . .
C23 C 1.0076(3) 0.0682(5) 0.05085(14) 0.0407(8) Uani 1 1 d . . .
H23 H 1.0712 0.0804 0.0179 0.049 Uiso 1 1 calc R . .
C24 C 1.0016(3) -0.0921(5) 0.08199(14) 0.0410(7) Uani 1 1 d . . .
H24 H 1.0611 -0.1890 0.0709 0.049 Uiso 1 1 calc R . .
C25 C 0.9070(4) -0.1076(5) 0.12953(16) 0.0453(8) Uani 1 1 d . . .
H25 H 0.9007 -0.2167 0.1510 0.054 Uiso 1 1 calc R . .
C26 C 0.8213(4) 0.0347(5) 0.14612(14) 0.0391(7) Uani 1 1 d . . .
H26 H 0.7565 0.0216 0.1786 0.047 Uiso 1 1 calc R . .
C31 C 0.5945(3) 0.3564(4) 0.09844(12) 0.0298(6) Uani 1 1 d . . .
C32 C 0.5932(3) 0.4341(5) 0.04073(14) 0.0409(7) Uani 1 1 d . . .
H32 H 0.6804 0.4786 0.0248 0.049 Uiso 1 1 calc R . .
C33 C 0.4678(4) 0.4468(6) 0.00676(15) 0.0487(9) Uani 1 1 d . . .
H33 H 0.4692 0.4985 -0.0326 0.058 Uiso 1 1 calc R . .
C34 C 0.3390(4) 0.3849(6) 0.02934(16) 0.0471(9) Uani 1 1 d . . .
H34 H 0.2515 0.3964 0.0063 0.056 Uiso 1 1 calc R . .
C35 C 0.3404(3) 0.3057(6) 0.08622(15) 0.0444(8) Uani 1 1 d . . .
H35 H 0.2534 0.2594 0.1018 0.053 Uiso 1 1 calc R . .
C36 C 0.4658(3) 0.2933(5) 0.12039(14) 0.0372(7) Uani 1 1 d . . .
H36 H 0.4641 0.2408 0.1596 0.045 Uiso 1 1 calc R . .
C40 C 0.7218(3) 0.3304(4) 0.36015(11) 0.0284(6) Uani 1 1 d . . .
C41 C 0.8186(3) 0.1812(4) 0.37986(12) 0.0304(6) Uani 1 1 d . . .
C42 C 0.8424(4) 0.0414(5) 0.34002(15) 0.0424(8) Uani 1 1 d . . .
H42 H 0.7984 0.0430 0.3006 0.051 Uiso 1 1 calc R . .
C43 C 0.9297(4) -0.1000(5) 0.35731(17) 0.0492(9) Uani 1 1 d . . .
H43 H 0.9439 -0.1953 0.3298 0.059 Uiso 1 1 calc R . .
C44 C 0.9960(4) -0.1035(5) 0.41382(15) 0.0455(8) Uani 1 1 d . . .
H44 H 1.0575 -0.1994 0.4251 0.055 Uiso 1 1 calc R . .
C45 C 0.9722(4) 0.0330(6) 0.45381(15) 0.0463(8) Uani 1 1 d . . .
H45 H 1.0174 0.0312 0.4930 0.056 Uiso 1 1 calc R . .
C46 C 0.8826(4) 0.1736(5) 0.43727(14) 0.0410(7) Uani 1 1 d . . .
H46 H 0.8651 0.2655 0.4657 0.049 Uiso 1 1 calc R . .
C51 C 0.5853(3) 0.3400(5) 0.39490(12) 0.0319(6) Uani 1 1 d . . .
C52 C 0.4667(3) 0.2406(5) 0.37701(13) 0.0383(7) Uani 1 1 d . . .
H52 H 0.4702 0.1701 0.3413 0.046 Uiso 1 1 calc R . .
C53 C 0.3421(4) 0.2432(6) 0.41105(15) 0.0474(9) Uani 1 1 d . . .
H53 H 0.2614 0.1733 0.3985 0.057 Uiso 1 1 calc R . .
C54 C 0.3344(4) 0.3451(6) 0.46230(16) 0.0491(9) Uani 1 1 d . . .
H54 H 0.2483 0.3480 0.4849 0.059 Uiso 1 1 calc R . .
C55 C 0.4519(4) 0.4430(7) 0.48074(16) 0.0530(9) Uani 1 1 d . . .
H55 H 0.4477 0.5120 0.5168 0.064 Uiso 1 1 calc R . .
C56 C 0.5767(4) 0.4425(6) 0.44749(14) 0.0450(8) Uani 1 1 d . . .
H56 H 0.6570 0.5122 0.4605 0.054 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
C1 C2 1.495(4) . ?
C1 C18 1.485(4) . ?
C1 C20 1.342(4) . ?
C2 C3 1.367(4) . ?
C2 C11 1.445(4) . ?
C3 C4 1.421(4) . ?
C4 C5 1.415(4) . ?
C4 C9 1.413(4) . ?
C5 C6 1.368(5) . ?
C6 C7 1.401(5) . ?
C7 C8 1.367(5) . ?
C8 C9 1.427(4) . ?
C9 C10 1.414(4) . ?
C10 C11 1.386(4) . ?
C11 C12 1.487(4) . ?
C12 C13 1.484(3) . ?
C12 C40 1.347(4) . ?
C13 C14 1.393(4) . ?
C13 C18 1.408(4) . ?
C14 C15 1.374(4) . ?
C15 C16 1.386(4) . ?
C16 C17 1.382(4) . ?
C17 C18 1.398(4) . ?
C20 C21 1.502(4) . ?
C20 C31 1.501(4) . ?
C21 C22 1.399(4) . ?
C21 C26 1.384(5) . ?
C22 C23 1.377(5) . ?
C23 C24 1.391(5) . ?
C24 C25 1.386(5) . ?
C25 C26 1.388(5) . ?
C31 C32 1.398(4) . ?
C31 C36 1.382(4) . ?
C32 C33 1.370(4) . ?
C33 C34 1.385(5) . ?
C34 C35 1.386(5) . ?
C35 C36 1.372(4) . ?
C40 C41 1.496(4) . ?
C40 C51 1.495(4) . ?
C41 C42 1.391(5) . ?
C41 C46 1.384(4) . ?
C42 C43 1.386(5) . ?
C43 C44 1.374(5) . ?
C44 C45 1.375(5) . ?
C45 C46 1.389(5) . ?
C51 C52 1.379(5) . ?
C51 C56 1.395(4) . ?
C52 C53 1.392(4) . ?
C53 C54 1.368(6) . ?
C54 C55 1.369(6) . ?
C55 C56 1.383(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C18 C1 C2 112.1(2) . . ?
C20 C1 C2 124.4(2) . . ?
C20 C1 C18 123.4(3) . . ?
C3 C2 C1 123.3(2) . . ?
C3 C2 C11 120.2(3) . . ?
C11 C2 C1 116.5(2) . . ?
C2 C3 C4 121.5(3) . . ?
C5 C4 C3 122.1(3) . . ?
C9 C4 C3 118.6(3) . . ?
C9 C4 C5 119.3(3) . . ?
C6 C5 C4 120.6(3) . . ?
C5 C6 C7 120.4(3) . . ?
C8 C7 C6 120.7(3) . . ?
C7 C8 C9 120.3(3) . . ?
C4 C9 C8 118.8(3) . . ?
C4 C9 C10 119.7(3) . . ?
C10 C9 C8 121.5(3) . . ?
C11 C10 C9 121.3(3) . . ?
C2 C11 C12 117.3(2) . . ?
C10 C11 C2 118.5(3) . . ?
C10 C11 C12 124.1(3) . . ?
C13 C12 C11 112.8(2) . . ?
C40 C12 C11 125.3(2) . . ?
C40 C12 C13 121.9(3) . . ?
C14 C13 C12 123.1(2) . . ?
C14 C13 C18 118.7(2) . . ?
C18 C13 C12 117.9(2) . . ?
C15 C14 C13 121.2(3) . . ?
C14 C15 C16 120.2(3) . . ?
C17 C16 C15 119.8(3) . . ?
C16 C17 C18 120.6(3) . . ?
C13 C18 C1 117.7(2) . . ?
C17 C18 C1 122.6(2) . . ?
C17 C18 C13 119.4(3) . . ?
C1 C20 C21 122.1(3) . . ?
C1 C20 C31 123.9(3) . . ?
C31 C20 C21 113.6(2) . . ?
C22 C21 C20 123.1(3) . . ?
C26 C21 C20 118.4(2) . . ?
C26 C21 C22 118.4(3) . . ?
C23 C22 C21 120.6(3) . . ?
C22 C23 C24 120.9(3) . . ?
C25 C24 C23 118.6(3) . . ?
C24 C25 C26 120.6(3) . . ?
C21 C26 C25 120.9(3) . . ?
C32 C31 C20 120.5(3) . . ?
C36 C31 C20 121.3(3) . . ?
C36 C31 C32 118.2(3) . . ?
C33 C32 C31 120.9(3) . . ?
C32 C33 C34 120.5(3) . . ?
C33 C34 C35 118.6(3) . . ?
C36 C35 C34 120.9(3) . . ?
C35 C36 C31 120.8(3) . . ?
C12 C40 C41 121.5(2) . . ?
C12 C40 C51 124.9(3) . . ?
C51 C40 C41 113.4(2) . . ?
C42 C41 C40 119.3(3) . . ?
C46 C41 C40 122.5(3) . . ?
C46 C41 C42 118.2(3) . . ?
C43 C42 C41 120.6(3) . . ?
C44 C43 C42 120.6(3) . . ?
C43 C44 C45 119.3(3) . . ?
C44 C45 C46 120.4(3) . . ?
C41 C46 C45 120.8(3) . . ?
C52 C51 C40 120.4(3) . . ?
C52 C51 C56 118.5(3) . . ?
C56 C51 C40 121.1(3) . . ?
C51 C52 C53 120.3(3) . . ?
C54 C53 C52 120.8(3) . . ?
C53 C54 C55 119.4(3) . . ?
C54 C55 C56 120.7(3) . . ?
C55 C56 C51 120.3(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 175.6(3) . . . . ?
C1 C2 C11 C10 -178.0(3) . . . . ?
C1 C2 C11 C12 2.4(4) . . . . ?
C1 C20 C21 C22 -104.9(3) . . . . ?
C1 C20 C21 C26 78.0(4) . . . . ?
C1 C20 C31 C32 108.7(4) . . . . ?
C1 C20 C31 C36 -70.9(4) . . . . ?
C2 C1 C18 C13 40.3(4) . . . . ?
C2 C1 C18 C17 -133.8(3) . . . . ?
C2 C1 C20 C21 -165.8(3) . . . . ?
C2 C1 C20 C31 6.5(5) . . . . ?
C2 C3 C4 C5 -175.7(3) . . . . ?
C2 C3 C4 C9 1.4(5) . . . . ?
C2 C11 C12 C13 37.2(4) . . . . ?
C2 C11 C12 C40 -139.9(3) . . . . ?
C3 C2 C11 C10 0.2(4) . . . . ?
C3 C2 C11 C12 -179.4(3) . . . . ?
C3 C4 C5 C6 178.3(3) . . . . ?
C3 C4 C9 C8 -178.0(3) . . . . ?
C3 C4 C9 C10 2.0(4) . . . . ?
C4 C5 C6 C7 -1.1(5) . . . . ?
C4 C9 C10 C11 -4.2(5) . . . . ?
C5 C4 C9 C8 -0.9(4) . . . . ?
C5 C4 C9 C10 179.1(3) . . . . ?
C5 C6 C7 C8 0.7(5) . . . . ?
C6 C7 C8 C9 -0.4(5) . . . . ?
C7 C8 C9 C4 0.5(5) . . . . ?
C7 C8 C9 C10 -179.5(3) . . . . ?
C8 C9 C10 C11 175.7(3) . . . . ?
C9 C4 C5 C6 1.2(5) . . . . ?
C9 C10 C11 C2 3.1(4) . . . . ?
C9 C10 C11 C12 -177.3(3) . . . . ?
C10 C11 C12 C13 -142.4(3) . . . . ?
C10 C11 C12 C40 40.4(5) . . . . ?
C11 C2 C3 C4 -2.5(5) . . . . ?
C11 C12 C13 C14 135.5(3) . . . . ?
C11 C12 C13 C18 -38.6(4) . . . . ?
C11 C12 C40 C41 164.4(3) . . . . ?
C11 C12 C40 C51 -9.4(5) . . . . ?
C12 C13 C14 C15 -173.9(3) . . . . ?
C12 C13 C18 C1 -0.5(4) . . . . ?
C12 C13 C18 C17 173.8(3) . . . . ?
C12 C40 C41 C42 -61.4(4) . . . . ?
C12 C40 C41 C46 120.6(3) . . . . ?
C12 C40 C51 C52 88.4(4) . . . . ?
C12 C40 C51 C56 -94.6(4) . . . . ?
C13 C12 C40 C41 -12.5(4) . . . . ?
C13 C12 C40 C51 173.7(3) . . . . ?
C13 C14 C15 C16 0.4(5) . . . . ?
C14 C13 C18 C1 -174.9(3) . . . . ?
C14 C13 C18 C17 -0.5(5) . . . . ?
C14 C15 C16 C17 -0.6(5) . . . . ?
C15 C16 C17 C18 0.2(5) . . . . ?
C16 C17 C18 C1 174.4(3) . . . . ?
C16 C17 C18 C13 0.4(5) . . . . ?
C18 C1 C2 C3 140.9(3) . . . . ?
C18 C1 C2 C11 -40.9(4) . . . . ?
C18 C1 C20 C21 10.8(4) . . . . ?
C18 C1 C20 C31 -176.9(3) . . . . ?
C18 C13 C14 C15 0.2(5) . . . . ?
C20 C1 C2 C3 -42.1(5) . . . . ?
C20 C1 C2 C11 136.0(3) . . . . ?
C20 C1 C18 C13 -136.6(3) . . . . ?
C20 C1 C18 C17 49.2(5) . . . . ?
C20 C21 C22 C23 -179.1(3) . . . . ?
C20 C21 C26 C25 179.1(3) . . . . ?
C20 C31 C32 C33 -179.8(3) . . . . ?
C20 C31 C36 C35 180.0(3) . . . . ?
C21 C20 C31 C32 -78.4(4) . . . . ?
C21 C20 C31 C36 102.0(3) . . . . ?
C21 C22 C23 C24 0.7(5) . . . . ?
C22 C21 C26 C25 1.8(5) . . . . ?
C22 C23 C24 C25 0.6(5) . . . . ?
C23 C24 C25 C26 -0.8(5) . . . . ?
C24 C25 C26 C21 -0.5(5) . . . . ?
C26 C21 C22 C23 -2.0(4) . . . . ?
C31 C20 C21 C22 82.1(3) . . . . ?
C31 C20 C21 C26 -95.0(3) . . . . ?
C31 C32 C33 C34 0.9(6) . . . . ?
C32 C31 C36 C35 0.4(5) . . . . ?
C32 C33 C34 C35 -1.7(6) . . . . ?
C33 C34 C35 C36 1.9(6) . . . . ?
C34 C35 C36 C31 -1.3(6) . . . . ?
C36 C31 C32 C33 -0.2(5) . . . . ?
C40 C12 C13 C14 -47.2(4) . . . . ?
C40 C12 C13 C18 138.7(3) . . . . ?
C40 C41 C42 C43 -179.0(3) . . . . ?
C40 C41 C46 C45 -179.8(3) . . . . ?
C40 C51 C52 C53 177.0(3) . . . . ?
C40 C51 C56 C55 -176.8(3) . . . . ?
C41 C40 C51 C52 -85.8(3) . . . . ?
C41 C40 C51 C56 91.2(4) . . . . ?
C41 C42 C43 C44 -0.9(6) . . . . ?
C42 C41 C46 C45 2.2(5) . . . . ?
C42 C43 C44 C45 1.5(6) . . . . ?
C43 C44 C45 C46 -0.2(6) . . . . ?
C44 C45 C46 C41 -1.7(5) . . . . ?
C46 C41 C42 C43 -0.9(5) . . . . ?
C51 C40 C41 C42 113.0(3) . . . . ?
C51 C40 C41 C46 -64.9(4) . . . . ?
C51 C52 C53 C54 0.6(6) . . . . ?
C52 C51 C56 C55 0.3(6) . . . . ?
C52 C53 C54 C55 -1.2(6) . . . . ?
C53 C54 C55 C56 1.3(7) . . . . ?
C54 C55 C56 C51 -0.8(6) . . . . ?
C56 C51 C52 C53 -0.1(5) . . . . ?

