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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1469206'
_audit_update_record             
;
2016-03-17 deposited with the CCDC.
2016-07-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H26 F2'
_chemical_formula_sum            'C38 H26 F2'
_chemical_formula_weight         520.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '
_symmetry_space_group_name_Hall  '-P 1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3318(6)
_cell_length_b                   16.3035(9)
_cell_length_c                   18.6019(10)
_cell_angle_alpha                94.673(2)
_cell_angle_beta                 90.768(2)
_cell_angle_gamma                100.362(2)
_cell_volume                     2773.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4203
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      23.91

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1088
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6805
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21501
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0762
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         25.10
_reflns_number_total             9685
_reflns_number_gt                5591
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0368P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9685
_refine_ls_number_parameters     721
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1049
_refine_ls_wR_factor_gt          0.0878
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1A C 0.2153(2) 0.72812(12) 0.58899(10) 0.0262(5) Uani 1 1 d . . .
C2A C 0.2244(2) 0.81623(12) 0.56921(11) 0.0291(5) Uani 1 1 d . . .
C3A C 0.3326(2) 0.88355(13) 0.59570(11) 0.0312(5) Uani 1 1 d . . .
C4A C 0.3272(3) 0.96299(14) 0.57286(12) 0.0425(6) Uani 1 1 d . . .
H4AA H 0.4001 1.0091 0.5901 0.051 Uiso 1 1 calc R . .
C5A C 0.2192(3) 0.97583(15) 0.52611(13) 0.0479(7) Uani 1 1 d . . .
H5AA H 0.2184 1.0303 0.5117 0.057 Uiso 1 1 calc R . .
C6A C 0.1122(3) 0.90974(15) 0.50021(12) 0.0443(7) Uani 1 1 d . . .
H6AA H 0.0378 0.9182 0.4678 0.053 Uiso 1 1 calc R . .
C7A C 0.1148(2) 0.83091(13) 0.52215(11) 0.0363(6) Uani 1 1 d . . .
H7AA H 0.0405 0.7855 0.5049 0.044 Uiso 1 1 calc R . .
C8A C 0.6796(3) 0.87004(17) 0.74202(15) 0.0539(7) Uani 1 1 d . . .
C9A C 0.7083(3) 0.91208(16) 0.68177(17) 0.0580(8) Uani 1 1 d . . .
H9AA H 0.8048 0.9383 0.6723 0.070 Uiso 1 1 calc R . .
C10A C 0.5941(3) 0.91559(14) 0.63487(14) 0.0463(6) Uani 1 1 d . . .
H10A H 0.6129 0.9456 0.5933 0.056 Uiso 1 1 calc R . .
C11A C 0.4521(2) 0.87629(12) 0.64672(12) 0.0342(6) Uani 1 1 d . . .
C12A C 0.4290(3) 0.83344(13) 0.70861(12) 0.0378(6) Uani 1 1 d . . .
H12A H 0.3333 0.8060 0.7182 0.045 Uiso 1 1 calc R . .
C13A C 0.5423(3) 0.82994(15) 0.75635(13) 0.0483(7) Uani 1 1 d . . .
H13A H 0.5252 0.8003 0.7982 0.058 Uiso 1 1 calc R . .
C14A C 0.0747(2) 0.69136(12) 0.62108(11) 0.0296(5) Uani 1 1 d . . .
C15A C 0.0161(2) 0.73385(13) 0.67794(11) 0.0360(6) Uani 1 1 d . . .
H15A H 0.0671 0.7869 0.6975 0.043 Uiso 1 1 calc R . .
C16A C -0.1161(3) 0.70005(15) 0.70676(12) 0.0439(6) Uani 1 1 d . . .
H16A H -0.1525 0.7290 0.7469 0.053 Uiso 1 1 calc R . .
C17A C -0.1946(3) 0.62466(15) 0.67739(13) 0.0474(7) Uani 1 1 d . . .
H17A H -0.2852 0.6016 0.6968 0.057 Uiso 1 1 calc R . .
C18A C -0.1401(3) 0.58330(14) 0.61977(14) 0.0471(7) Uani 1 1 d . . .
H18A H -0.1946 0.5319 0.5986 0.056 Uiso 1 1 calc R . .
C19A C -0.0067(2) 0.61548(13) 0.59200(12) 0.0391(6) Uani 1 1 d . . .
H19A H 0.0298 0.5854 0.5526 0.047 Uiso 1 1 calc R . .
C1B C 0.3224(2) 0.68342(11) 0.57517(10) 0.0254(5) Uani 1 1 d . . .
C2B C 0.4538(2) 0.71520(11) 0.53333(10) 0.0257(5) Uani 1 1 d . . .
C3B C 0.4482(2) 0.73773(12) 0.46210(11) 0.0282(5) Uani 1 1 d . . .
C4B C 0.5806(2) 0.76936(13) 0.43084(12) 0.0364(6) Uani 1 1 d . . .
H4BA H 0.5787 0.7861 0.3832 0.044 Uiso 1 1 calc R . .
C5B C 0.7125(2) 0.77700(13) 0.46642(12) 0.0385(6) Uani 1 1 d . . .
H5BA H 0.7997 0.7989 0.4434 0.046 Uiso 1 1 calc R . .
C6B C 0.7186(2) 0.75279(13) 0.53572(12) 0.0368(6) Uani 1 1 d . . .
H6BA H 0.8095 0.7573 0.5607 0.044 Uiso 1 1 calc R . .
C7B C 0.5897(2) 0.72190(12) 0.56786(11) 0.0314(5) Uani 1 1 d . . .
H7BA H 0.5937 0.7046 0.6153 0.038 Uiso 1 1 calc R . .
C8B C 0.0657(3) 0.70152(17) 0.32859(13) 0.0503(7) Uani 1 1 d . . .
C9B C 0.1650(3) 0.77356(16) 0.32605(12) 0.0485(7) Uani 1 1 d . . .
H9BA H 0.1500 0.8143 0.2944 0.058 Uiso 1 1 calc R . .
C10B C 0.2882(3) 0.78598(14) 0.37074(12) 0.0408(6) Uani 1 1 d . . .
H10B H 0.3579 0.8362 0.3700 0.049 Uiso 1 1 calc R . .
C11B C 0.3120(2) 0.72586(13) 0.41701(10) 0.0299(5) Uani 1 1 d . . .
C12B C 0.2070(3) 0.65361(14) 0.41632(11) 0.0367(6) Uani 1 1 d . . .
H12B H 0.2210 0.6117 0.4469 0.044 Uiso 1 1 calc R . .
C13B C 0.0830(3) 0.64074(15) 0.37268(12) 0.0455(6) Uani 1 1 d . . .
H13B H 0.0118 0.5912 0.3732 0.055 Uiso 1 1 calc R . .
C14B C 0.3253(2) 0.60117(12) 0.60500(10) 0.0270(5) Uani 1 1 d . . .
C15B C 0.3598(2) 0.53391(12) 0.56182(11) 0.0343(6) Uani 1 1 d . . .
H15B H 0.3779 0.5399 0.5122 0.041 Uiso 1 1 calc R . .
C16B C 0.3684(3) 0.45882(13) 0.58928(12) 0.0441(6) Uani 1 1 d . . .
H16B H 0.3893 0.4134 0.5584 0.053 Uiso 1 1 calc R . .
C17B C 0.3466(3) 0.44970(14) 0.66128(13) 0.0508(7) Uani 1 1 d . . .
H17B H 0.3535 0.3983 0.6806 0.061 Uiso 1 1 calc R . .
C18B C 0.3147(3) 0.51600(15) 0.70530(13) 0.0536(7) Uani 1 1 d . . .
H18B H 0.3004 0.5102 0.7552 0.064 Uiso 1 1 calc R . .
C19B C 0.3032(3) 0.59054(13) 0.67767(11) 0.0399(6) Uani 1 1 d . . .
H19B H 0.2798 0.6352 0.7087 0.048 Uiso 1 1 calc R . .
C1C C 0.5011(2) 0.72736(12) 0.11201(10) 0.0272(5) Uani 1 1 d . . .
C2C C 0.4038(2) 0.79006(12) 0.12796(10) 0.0274(5) Uani 1 1 d . . .
C3C C 0.4448(2) 0.86365(12) 0.17447(11) 0.0292(5) Uani 1 1 d . . .
C4C C 0.3410(3) 0.91516(13) 0.18750(12) 0.0392(6) Uani 1 1 d . . .
H4CA H 0.3675 0.9654 0.2181 0.047 Uiso 1 1 calc R . .
C5C C 0.2026(3) 0.89559(15) 0.15759(12) 0.0435(6) Uani 1 1 d . . .
H5CA H 0.1348 0.9318 0.1678 0.052 Uiso 1 1 calc R . .
C6C C 0.1620(3) 0.82287(15) 0.11252(12) 0.0431(6) Uani 1 1 d . . .
H6CA H 0.0665 0.8085 0.0916 0.052 Uiso 1 1 calc R . .
C7C C 0.2629(2) 0.77155(13) 0.09853(11) 0.0354(6) Uani 1 1 d . . .
H7CA H 0.2348 0.7217 0.0676 0.043 Uiso 1 1 calc R . .
C8C C 0.8547(3) 0.93494(18) 0.28495(13) 0.0525(7) Uani 1 1 d . . .
C9C C 0.7962(3) 0.99478(16) 0.25364(14) 0.0547(7) Uani 1 1 d . . .
H9CA H 0.8456 1.0513 0.2566 0.066 Uiso 1 1 calc R . .
C10C C 0.6621(3) 0.97071(14) 0.21721(12) 0.0456(6) Uani 1 1 d . . .
H10C H 0.6195 1.0115 0.1951 0.055 Uiso 1 1 calc R . .
C11C C 0.5889(2) 0.88778(13) 0.21251(11) 0.0325(5) Uani 1 1 d . . .
C12C C 0.6541(2) 0.83012(14) 0.24603(11) 0.0366(6) Uani 1 1 d . . .
H12C H 0.6058 0.7735 0.2440 0.044 Uiso 1 1 calc R . .
C13C C 0.7877(3) 0.85322(16) 0.28224(12) 0.0460(6) Uani 1 1 d . . .
H13C H 0.8315 0.8132 0.3046 0.055 Uiso 1 1 calc R . .
C14C C 0.4348(2) 0.64140(12) 0.13064(11) 0.0288(5) Uani 1 1 d . . .
C15C C 0.3628(2) 0.62890(13) 0.19517(11) 0.0395(6) Uani 1 1 d . . .
H15C H 0.3630 0.6751 0.2298 0.047 Uiso 1 1 calc R . .
C16C C 0.2915(3) 0.55062(14) 0.20941(13) 0.0523(7) Uani 1 1 d . . .
H16C H 0.2444 0.5432 0.2540 0.063 Uiso 1 1 calc R . .
C17C C 0.2879(3) 0.48296(15) 0.15936(14) 0.0560(8) Uani 1 1 d . . .
H17C H 0.2379 0.4291 0.1690 0.067 Uiso 1 1 calc R . .
C18C C 0.3576(3) 0.49447(14) 0.09536(13) 0.0485(7) Uani 1 1 d . . .
H18C H 0.3559 0.4482 0.0607 0.058 Uiso 1 1 calc R . .
C19C C 0.4296(2) 0.57241(13) 0.08106(12) 0.0374(6) Uani 1 1 d . . .
H19C H 0.4768 0.5792 0.0364 0.045 Uiso 1 1 calc R . .
C1D C 0.6297(2) 0.74621(12) 0.07912(10) 0.0260(5) Uani 1 1 d . . .
C2D C 0.6754(2) 0.82843(13) 0.04810(11) 0.0318(5) Uani 1 1 d . . .
C3D C 0.6017(3) 0.85246(14) -0.01078(12) 0.0388(6) Uani 1 1 d . . .
C4D C 0.6543(3) 0.93118(15) -0.03547(14) 0.0539(7) Uani 1 1 d . . .
H4DA H 0.6053 0.9490 -0.0748 0.065 Uiso 1 1 calc R . .
C5D C 0.7755(3) 0.98310(16) -0.00383(15) 0.0587(8) Uani 1 1 d . . .
H5DA H 0.8092 1.0358 -0.0218 0.070 Uiso 1 1 calc R . .
C6D C 0.8484(3) 0.95929(14) 0.05361(14) 0.0498(7) Uani 1 1 d . . .
H6DA H 0.9314 0.9954 0.0756 0.060 Uiso 1 1 calc R . .
C7D C 0.7987(2) 0.88215(13) 0.07863(12) 0.0380(6) Uani 1 1 d . . .
H7DA H 0.8497 0.8651 0.1177 0.046 Uiso 1 1 calc R . .
C8D C 0.2390(3) 0.6993(3) -0.12472(14) 0.0720(9) Uani 1 1 d . . .
C9D C 0.2349(3) 0.7822(3) -0.10710(15) 0.0738(10) Uani 1 1 d . . .
H9DA H 0.1531 0.8055 -0.1204 0.089 Uiso 1 1 calc R . .
C10D C 0.3534(3) 0.83129(19) -0.06933(13) 0.0596(8) Uani 1 1 d . . .
H10D H 0.3522 0.8889 -0.0570 0.071 Uiso 1 1 calc R . .
C11D C 0.4741(3) 0.79812(16) -0.04902(12) 0.0429(6) Uani 1 1 d . . .
C12D C 0.4716(3) 0.71346(16) -0.06930(12) 0.0467(6) Uani 1 1 d . . .
H12D H 0.5532 0.6894 -0.0570 0.056 Uiso 1 1 calc R . .
C13D C 0.3541(3) 0.66356(19) -0.10670(13) 0.0609(8) Uani 1 1 d . . .
H13D H 0.3537 0.6059 -0.1194 0.073 Uiso 1 1 calc R . .
C14D C 0.7424(2) 0.69067(12) 0.07394(11) 0.0290(5) Uani 1 1 d . . .
C15D C 0.8292(2) 0.68856(13) 0.01341(12) 0.0370(6) Uani 1 1 d . . .
H15D H 0.8158 0.7217 -0.0250 0.044 Uiso 1 1 calc R . .
C16D C 0.9350(2) 0.63840(14) 0.00889(13) 0.0446(6) Uani 1 1 d . . .
H16D H 0.9910 0.6362 -0.0333 0.054 Uiso 1 1 calc R . .
C17D C 0.9596(3) 0.59208(15) 0.06441(14) 0.0501(7) Uani 1 1 d . . .
H17D H 1.0323 0.5580 0.0610 0.060 Uiso 1 1 calc R . .
C18D C 0.8777(3) 0.59539(14) 0.12527(14) 0.0484(7) Uani 1 1 d . . .
H18D H 0.8951 0.5640 0.1643 0.058 Uiso 1 1 calc R . .
C19D C 0.7706(2) 0.64384(13) 0.13003(12) 0.0383(6) Uani 1 1 d . . .
H19D H 0.7151 0.6452 0.1724 0.046 Uiso 1 1 calc R . .
F1A F 0.79107(18) 0.86891(10) 0.78975(9) 0.0834(5) Uani 1 1 d . . .
F1B F -0.05620(17) 0.68900(10) 0.28457(8) 0.0763(5) Uani 1 1 d . . .
F1C F 0.98594(17) 0.95814(10) 0.32154(9) 0.0814(5) Uani 1 1 d . . .
F1D F 0.1213(2) 0.65092(14) -0.16127(9) 0.1060(7) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A C1B 1.354(2) . ?
C1A C14A 1.495(3) . ?
C1A C2A 1.500(3) . ?
C2A C7A 1.402(3) . ?
C2A C3A 1.403(3) . ?
C3A C4A 1.405(3) . ?
C3A C11A 1.482(3) . ?
C4A C5A 1.378(3) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.380(3) . ?
C5A H5AA 0.9500 . ?
C6A C7A 1.384(3) . ?
C6A H6AA 0.9500 . ?
C7A H7AA 0.9500 . ?
C8A F1A 1.362(3) . ?
C8A C9A 1.365(4) . ?
C8A C13A 1.370(3) . ?
C9A C10A 1.380(3) . ?
C9A H9AA 0.9500 . ?
C10A C11A 1.394(3) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.394(3) . ?
C12A C13A 1.384(3) . ?
C12A H12A 0.9500 . ?
C13A H13A 0.9500 . ?
C14A C15A 1.389(3) . ?
C14A C19A 1.394(3) . ?
C15A C16A 1.391(3) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.379(3) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.372(3) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.385(3) . ?
C18A H18A 0.9500 . ?
C19A H19A 0.9500 . ?
C1B C14B 1.497(3) . ?
C1B C2B 1.497(3) . ?
C2B C7B 1.396(3) . ?
C2B C3B 1.406(3) . ?
C3B C4B 1.404(3) . ?
C3B C11B 1.487(3) . ?
C4B C5B 1.370(3) . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.382(3) . ?
C5B H5BA 0.9500 . ?
C6B C7B 1.382(3) . ?
C6B H6BA 0.9500 . ?
C7B H7BA 0.9500 . ?
C8B C9B 1.364(3) . ?
C8B C13B 1.366(3) . ?
C8B F1B 1.367(3) . ?
C9B C10B 1.385(3) . ?
C9B H9BA 0.9500 . ?
C10B C11B 1.401(3) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.389(3) . ?
C12B C13B 1.379(3) . ?
C12B H12B 0.9500 . ?
C13B H13B 0.9500 . ?
C14B C19B 1.390(3) . ?
C14B C15B 1.394(3) . ?
C15B C16B 1.379(3) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.373(3) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.381(3) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.378(3) . ?
C18B H18B 0.9500 . ?
C19B H19B 0.9500 . ?
C1C C1D 1.352(3) . ?
C1C C14C 1.496(3) . ?
C1C C2C 1.499(3) . ?
C2C C7C 1.390(3) . ?
C2C C3C 1.411(3) . ?
C3C C4C 1.403(3) . ?
C3C C11C 1.484(3) . ?
C4C C5C 1.373(3) . ?
C4C H4CA 0.9500 . ?
C5C C6C 1.386(3) . ?
C5C H5CA 0.9500 . ?
C6C C7C 1.381(3) . ?
C6C H6CA 0.9500 . ?
C7C H7CA 0.9500 . ?
C8C C13C 1.363(3) . ?
C8C C9C 1.366(3) . ?
C8C F1C 1.369(3) . ?
C9C C10C 1.391(3) . ?
C9C H9CA 0.9500 . ?
C10C C11C 1.396(3) . ?
C10C H10C 0.9500 . ?
C11C C12C 1.391(3) . ?
C12C C13C 1.385(3) . ?
C12C H12C 0.9500 . ?
C13C H13C 0.9500 . ?
C14C C19C 1.389(3) . ?
C14C C15C 1.395(3) . ?
C15C C16C 1.377(3) . ?
C15C H15C 0.9500 . ?
C16C C17C 1.380(3) . ?
C16C H16C 0.9500 . ?
C17C C18C 1.374(3) . ?
C17C H17C 0.9500 . ?
C18C C19C 1.375(3) . ?
C18C H18C 0.9500 . ?
C19C H19C 0.9500 . ?
C1D C2D 1.496(3) . ?
C1D C14D 1.505(3) . ?
C2D C7D 1.397(3) . ?
C2D C3D 1.405(3) . ?
C3D C4D 1.405(3) . ?
C3D C11D 1.484(3) . ?
C4D C5D 1.378(4) . ?
C4D H4DA 0.9500 . ?
C5D C6D 1.378(4) . ?
C5D H5DA 0.9500 . ?
C6D C7D 1.380(3) . ?
C6D H6DA 0.9500 . ?
C7D H7DA 0.9500 . ?
C8D C13D 1.361(4) . ?
C8D F1D 1.368(3) . ?
C8D C9D 1.373(4) . ?
C9D C10D 1.387(4) . ?
C9D H9DA 0.9500 . ?
C10D C11D 1.395(3) . ?
C10D H10D 0.9500 . ?
C11D C12D 1.397(3) . ?
C12D C13D 1.384(3) . ?
C12D H12D 0.9500 . ?
C13D H13D 0.9500 . ?
C14D C19D 1.391(3) . ?
C14D C15D 1.398(3) . ?
C15D C16D 1.390(3) . ?
C15D H15D 0.9500 . ?
C16D C17D 1.368(3) . ?
C16D H16D 0.9500 . ?
C17D C18D 1.377(3) . ?
C17D H17D 0.9500 . ?
C18D C19D 1.381(3) . ?
C18D H18D 0.9500 . ?
C19D H19D 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1B C1A C14A 122.31(17) . . ?
C1B C1A C2A 122.86(17) . . ?
C14A C1A C2A 114.73(16) . . ?
C7A C2A C3A 119.06(19) . . ?
C7A C2A C1A 116.7(2) . . ?
C3A C2A C1A 124.2(2) . . ?
C2A C3A C4A 118.1(2) . . ?
C2A C3A C11A 124.10(18) . . ?
C4A C3A C11A 117.8(2) . . ?
C5A C4A C3A 121.8(2) . . ?
C5A C4A H4AA 119.1 . . ?
C3A C4A H4AA 119.1 . . ?
C4A C5A C6A 120.2(2) . . ?
C4A C5A H5AA 119.9 . . ?
C6A C5A H5AA 119.9 . . ?
C5A C6A C7A 119.1(2) . . ?
C5A C6A H6AA 120.5 . . ?
C7A C6A H6AA 120.5 . . ?
C6A C7A C2A 121.7(2) . . ?
C6A C7A H7AA 119.1 . . ?
C2A C7A H7AA 119.1 . . ?
F1A C8A C9A 118.8(3) . . ?
F1A C8A C13A 119.1(3) . . ?
C9A C8A C13A 122.2(3) . . ?
C8A C9A C10A 118.5(3) . . ?
C8A C9A H9AA 120.7 . . ?
C10A C9A H9AA 120.7 . . ?
C9A C10A C11A 121.9(2) . . ?
C9A C10A H10A 119.1 . . ?
C11A C10A H10A 119.1 . . ?
C10A C11A C12A 117.2(2) . . ?
C10A C11A C3A 119.8(2) . . ?
C12A C11A C3A 122.9(2) . . ?
C13A C12A C11A 121.5(2) . . ?
C13A C12A H12A 119.3 . . ?
C11A C12A H12A 119.3 . . ?
C8A C13A C12A 118.7(2) . . ?
C8A C13A H13A 120.7 . . ?
C12A C13A H13A 120.7 . . ?
C15A C14A C19A 117.59(18) . . ?
C15A C14A C1A 121.32(19) . . ?
C19A C14A C1A 120.97(17) . . ?
C14A C15A C16A 121.1(2) . . ?
C14A C15A H15A 119.5 . . ?
C16A C15A H15A 119.5 . . ?
C17A C16A C15A 120.3(2) . . ?
C17A C16A H16A 119.8 . . ?
C15A C16A H16A 119.8 . . ?
C18A C17A C16A 119.2(2) . . ?
C18A C17A H17A 120.4 . . ?
C16A C17A H17A 120.4 . . ?
C17A C18A C19A 120.8(2) . . ?
C17A C18A H18A 119.6 . . ?
C19A C18A H18A 119.6 . . ?
C18A C19A C14A 120.9(2) . . ?
C18A C19A H19A 119.5 . . ?
C14A C19A H19A 119.5 . . ?
C1A C1B C14B 123.02(17) . . ?
C1A C1B C2B 122.69(17) . . ?
C14B C1B C2B 114.13(16) . . ?
C7B C2B C3B 118.79(18) . . ?
C7B C2B C1B 117.11(18) . . ?
C3B C2B C1B 124.10(19) . . ?
C4B C3B C2B 117.5(2) . . ?
C4B C3B C11B 118.35(18) . . ?
C2B C3B C11B 124.05(18) . . ?
C5B C4B C3B 122.6(2) . . ?
C5B C4B H4BA 118.7 . . ?
C3B C4B H4BA 118.7 . . ?
C4B C5B C6B 120.0(2) . . ?
C4B C5B H5BA 120.0 . . ?
C6B C5B H5BA 120.0 . . ?
C7B C6B C5B 118.5(2) . . ?
C7B C6B H6BA 120.7 . . ?
C5B C6B H6BA 120.7 . . ?
C6B C7B C2B 122.5(2) . . ?
C6B C7B H7BA 118.7 . . ?
C2B C7B H7BA 118.7 . . ?
C9B C8B C13B 123.0(2) . . ?
C9B C8B F1B 118.7(2) . . ?
C13B C8B F1B 118.4(2) . . ?
C8B C9B C10B 118.5(2) . . ?
C8B C9B H9BA 120.8 . . ?
C10B C9B H9BA 120.8 . . ?
C9B C10B C11B 121.1(2) . . ?
C9B C10B H10B 119.4 . . ?
C11B C10B H10B 119.4 . . ?
C12B C11B C10B 117.3(2) . . ?
C12B C11B C3B 121.80(19) . . ?
C10B C11B C3B 120.8(2) . . ?
C13B C12B C11B 122.2(2) . . ?
C13B C12B H12B 118.9 . . ?
C11B C12B H12B 118.9 . . ?
C8B C13B C12B 117.9(2) . . ?
C8B C13B H13B 121.0 . . ?
C12B C13B H13B 121.0 . . ?
C19B C14B C15B 117.40(19) . . ?
C19B C14B C1B 121.40(17) . . ?
C15B C14B C1B 121.07(17) . . ?
C16B C15B C14B 121.65(19) . . ?
C16B C15B H15B 119.2 . . ?
C14B C15B H15B 119.2 . . ?
C17B C16B C15B 120.0(2) . . ?
C17B C16B H16B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C16B C17B C18B 119.3(2) . . ?
C16B C17B H17B 120.4 . . ?
C18B C17B H17B 120.4 . . ?
C19B C18B C17B 120.8(2) . . ?
C19B C18B H18B 119.6 . . ?
C17B C18B H18B 119.6 . . ?
C18B C19B C14B 120.8(2) . . ?
C18B C19B H19B 119.6 . . ?
C14B C19B H19B 119.6 . . ?
C1D C1C C14C 124.21(17) . . ?
C1D C1C C2C 122.74(17) . . ?
C14C C1C C2C 112.87(16) . . ?
C7C C2C C3C 118.69(18) . . ?
C7C C2C C1C 117.64(18) . . ?
C3C C2C C1C 123.55(19) . . ?
C4C C3C C2C 117.9(2) . . ?
C4C C3C C11C 118.28(19) . . ?
C2C C3C C11C 123.81(18) . . ?
C5C C4C C3C 122.3(2) . . ?
C5C C4C H4CA 118.8 . . ?
C3C C4C H4CA 118.8 . . ?
C4C C5C C6C 119.7(2) . . ?
C4C C5C H5CA 120.1 . . ?
C6C C5C H5CA 120.1 . . ?
C7C C6C C5C 118.9(2) . . ?
C7C C6C H6CA 120.5 . . ?
C5C C6C H6CA 120.5 . . ?
C6C C7C C2C 122.5(2) . . ?
C6C C7C H7CA 118.8 . . ?
C2C C7C H7CA 118.8 . . ?
C13C C8C C9C 123.0(3) . . ?
C13C C8C F1C 118.4(3) . . ?
C9C C8C F1C 118.6(2) . . ?
C8C C9C C10C 118.2(2) . . ?
C8C C9C H9CA 120.9 . . ?
C10C C9C H9CA 120.9 . . ?
C9C C10C C11C 121.2(2) . . ?
C9C C10C H10C 119.4 . . ?
C11C C10C H10C 119.4 . . ?
C12C C11C C10C 117.7(2) . . ?
C12C C11C C3C 121.92(19) . . ?
C10C C11C C3C 120.4(2) . . ?
C13C C12C C11C 121.7(2) . . ?
C13C C12C H12C 119.2 . . ?
C11C C12C H12C 119.2 . . ?
C8C C13C C12C 118.3(2) . . ?
C8C C13C H13C 120.9 . . ?
C12C C13C H13C 120.9 . . ?
C19C C14C C15C 117.54(19) . . ?
C19C C14C C1C 120.95(18) . . ?
C15C C14C C1C 121.18(18) . . ?
C16C C15C C14C 121.0(2) . . ?
C16C C15C H15C 119.5 . . ?
C14C C15C H15C 119.5 . . ?
C15C C16C C17C 120.4(2) . . ?
C15C C16C H16C 119.8 . . ?
C17C C16C H16C 119.8 . . ?
C18C C17C C16C 119.2(2) . . ?
C18C C17C H17C 120.4 . . ?
C16C C17C H17C 120.4 . . ?
C17C C18C C19C 120.6(2) . . ?
C17C C18C H18C 119.7 . . ?
C19C C18C H18C 119.7 . . ?
C18C C19C C14C 121.2(2) . . ?
C18C C19C H19C 119.4 . . ?
C14C C19C H19C 119.4 . . ?
C1C C1D C2D 121.54(18) . . ?
C1C C1D C14D 124.34(18) . . ?
C2D C1D C14D 114.03(16) . . ?
C7D C2D C3D 119.3(2) . . ?
C7D C2D C1D 117.9(2) . . ?
C3D C2D C1D 122.8(2) . . ?
C2D C3D C4D 117.9(2) . . ?
C2D C3D C11D 123.3(2) . . ?
C4D C3D C11D 118.7(2) . . ?
C5D C4D C3D 121.4(3) . . ?
C5D C4D H4DA 119.3 . . ?
C3D C4D H4DA 119.3 . . ?
C6D C5D C4D 120.7(2) . . ?
C6D C5D H5DA 119.7 . . ?
C4D C5D H5DA 119.7 . . ?
C5D C6D C7D 118.9(3) . . ?
C5D C6D H6DA 120.6 . . ?
C7D C6D H6DA 120.6 . . ?
C6D C7D C2D 121.8(2) . . ?
C6D C7D H7DA 119.1 . . ?
C2D C7D H7DA 119.1 . . ?
C13D C8D F1D 119.2(4) . . ?
C13D C8D C9D 122.7(3) . . ?
F1D C8D C9D 118.1(3) . . ?
C8D C9D C10D 118.3(3) . . ?
C8D C9D H9DA 120.8 . . ?
C10D C9D H9DA 120.8 . . ?
C9D C10D C11D 121.6(3) . . ?
C9D C10D H10D 119.2 . . ?
C11D C10D H10D 119.2 . . ?
C10D C11D C12D 117.1(3) . . ?
C10D C11D C3D 120.6(2) . . ?
C12D C11D C3D 122.2(2) . . ?
C13D C12D C11D 122.0(3) . . ?
C13D C12D H12D 119.0 . . ?
C11D C12D H12D 119.0 . . ?
C8D C13D C12D 118.2(3) . . ?
C8D C13D H13D 120.9 . . ?
C12D C13D H13D 120.9 . . ?
C19D C14D C15D 117.48(19) . . ?
C19D C14D C1D 122.04(17) . . ?
C15D C14D C1D 120.36(19) . . ?
C16D C15D C14D 120.6(2) . . ?
C16D C15D H15D 119.7 . . ?
C14D C15D H15D 119.7 . . ?
C17D C16D C15D 120.9(2) . . ?
C17D C16D H16D 119.6 . . ?
C15D C16D H16D 119.6 . . ?
C16D C17D C18D 119.2(2) . . ?
C16D C17D H17D 120.4 . . ?
C18D C17D H17D 120.4 . . ?
C17D C18D C19D 120.6(2) . . ?
C17D C18D H18D 119.7 . . ?
C19D C18D H18D 119.7 . . ?
C18D C19D C14D 121.2(2) . . ?
C18D C19D H19D 119.4 . . ?
C14D C19D H19D 119.4 . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.038
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1469207'
_audit_update_record             
;
2016-03-17 deposited with the CCDC.
2016-07-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H26 N2, C H2 Cl2'
_chemical_formula_sum            'C37 H28 Cl2 N2'
_chemical_formula_weight         571.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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  '
_symmetry_space_group_name_Hall  '-P 2yn  '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.2875(10)
_cell_length_b                   9.5469(8)
_cell_length_c                   30.516(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.739(2)
_cell_angle_gamma                90.00
_cell_volume                     2996.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1999
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      21.05

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1192
_exptl_absorpt_coefficient_mu    0.245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6719
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS (Bruker, 2011)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'APEX2 CCD detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14491
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0719
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         25.40
_reflns_number_total             5432
_reflns_number_gt                3182
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0560P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5432
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_ref         0.1383
_refine_ls_wR_factor_gt          0.1159
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.5724(2) 0.7110(2) 0.15260(7) 0.0282(6) Uani 1 1 d . . .
C2 C 0.4537(2) 0.7358(3) 0.16960(7) 0.0287(6) Uani 1 1 d . . .
C3 C 0.6060(2) 0.7266(3) 0.10533(8) 0.0291(6) Uani 1 1 d . . .
C4 C 0.5367(2) 0.6642(3) 0.07039(8) 0.0314(6) Uani 1 1 d . . .
C5 C 0.5769(3) 0.6897(3) 0.02745(8) 0.0373(7) Uani 1 1 d . . .
H5 H 0.5298 0.6484 0.0038 0.045 Uiso 1 1 calc R . .
C6 C 0.6825(3) 0.7727(3) 0.01856(9) 0.0406(7) Uani 1 1 d . . .
H6 H 0.7069 0.7894 -0.0109 0.049 Uiso 1 1 calc R . .
C7 C 0.7528(3) 0.8316(3) 0.05254(8) 0.0394(7) Uani 1 1 d . . .
H7 H 0.8267 0.8879 0.0467 0.047 Uiso 1 1 calc R . .
C8 C 0.7151(2) 0.8082(3) 0.09520(8) 0.0344(7) Uani 1 1 d . . .
H8 H 0.7646 0.8487 0.1184 0.041 Uiso 1 1 calc R . .
C9 C 0.2157(3) 0.4791(3) 0.05945(10) 0.0516(8) Uani 1 1 d . . .
H9 H 0.1376 0.4892 0.0428 0.062 Uiso 1 1 calc R . .
C10 C 0.3144(3) 0.5754(3) 0.05295(8) 0.0412(7) Uani 1 1 d . . .
H10 H 0.3038 0.6479 0.0319 0.049 Uiso 1 1 calc R . .
C11 C 0.4280(3) 0.5655(3) 0.07717(8) 0.0334(7) Uani 1 1 d . . .
C12 C 0.4383(3) 0.4544(3) 0.10641(8) 0.0365(7) Uani 1 1 d . . .
H12 H 0.5155 0.4416 0.1233 0.044 Uiso 1 1 calc R . .
C13 C 0.3357(3) 0.3631(3) 0.11060(9) 0.0447(8) Uani 1 1 d . . .
H13 H 0.3448 0.2885 0.1310 0.054 Uiso 1 1 calc R . .
C14 C 0.6886(2) 0.6758(3) 0.18050(8) 0.0330(7) Uani 1 1 d . . .
C15 C 0.7649(3) 0.5594(3) 0.17087(9) 0.0432(7) Uani 1 1 d . . .
H15 H 0.7392 0.4984 0.1477 0.052 Uiso 1 1 calc R . .
C16 C 0.8773(3) 0.5316(4) 0.19451(10) 0.0563(9) Uani 1 1 d . . .
H16 H 0.9264 0.4498 0.1883 0.068 Uiso 1 1 calc R . .
C17 C 0.9183(3) 0.6217(4) 0.22689(10) 0.0617(10) Uani 1 1 d . . .
H17 H 0.9969 0.6037 0.2426 0.074 Uiso 1 1 calc R . .
C18 C 0.8454(3) 0.7378(4) 0.23649(10) 0.0565(9) Uani 1 1 d . . .
H18 H 0.8736 0.8001 0.2590 0.068 Uiso 1 1 calc R . .
C19 C 0.7309(3) 0.7650(3) 0.21363(8) 0.0430(7) Uani 1 1 d . . .
H19 H 0.6809 0.8453 0.2207 0.052 Uiso 1 1 calc R . .
C20 C 0.3382(2) 0.7885(3) 0.14433(8) 0.0306(6) Uani 1 1 d . . .
C21 C 0.3393(2) 0.9096(3) 0.11804(8) 0.0323(6) Uani 1 1 d . . .
C22 C 0.2256(3) 0.9472(3) 0.09555(8) 0.0426(7) Uani 1 1 d . . .
H22 H 0.2267 1.0272 0.0770 0.051 Uiso 1 1 calc R . .
C23 C 0.1121(3) 0.8725(3) 0.09923(9) 0.0500(8) Uani 1 1 d . . .
H23 H 0.0360 0.9011 0.0837 0.060 Uiso 1 1 calc R . .
C24 C 0.1100(3) 0.7555(3) 0.12576(9) 0.0494(8) Uani 1 1 d . . .
H24 H 0.0321 0.7031 0.1287 0.059 Uiso 1 1 calc R . .
C25 C 0.2217(3) 0.7147(3) 0.14796(8) 0.0380(7) Uani 1 1 d . . .
H25 H 0.2191 0.6341 0.1662 0.046 Uiso 1 1 calc R . .
C26 C 0.6001(3) 1.1437(3) 0.07337(10) 0.0478(8) Uani 1 1 d . . .
H26 H 0.6261 1.1781 0.0456 0.057 Uiso 1 1 calc R . .
C27 C 0.4942(3) 1.0545(3) 0.07442(9) 0.0394(7) Uani 1 1 d . . .
H27 H 0.4501 1.0286 0.0481 0.047 Uiso 1 1 calc R . .
C28 C 0.4530(3) 1.0031(3) 0.11477(8) 0.0317(6) Uani 1 1 d . . .
C29 C 0.5228(3) 1.0470(3) 0.15141(9) 0.0375(7) Uani 1 1 d . . .
H29 H 0.4985 1.0159 0.1797 0.045 Uiso 1 1 calc R . .
C30 C 0.6274(3) 1.1354(3) 0.14687(10) 0.0484(8) Uani 1 1 d . . .
H30 H 0.6735 1.1633 0.1726 0.058 Uiso 1 1 calc R . .
C31 C 0.4256(3) 0.7101(3) 0.21694(8) 0.0333(6) Uani 1 1 d . . .
C32 C 0.3570(3) 0.8079(3) 0.24111(8) 0.0384(7) Uani 1 1 d . . .
H32 H 0.3275 0.8914 0.2272 0.046 Uiso 1 1 calc R . .
C33 C 0.3306(3) 0.7867(3) 0.28492(9) 0.0505(8) Uani 1 1 d . . .
H33 H 0.2852 0.8561 0.3010 0.061 Uiso 1 1 calc R . .
C34 C 0.3699(3) 0.6653(4) 0.30527(10) 0.0572(9) Uani 1 1 d . . .
H34 H 0.3527 0.6511 0.3355 0.069 Uiso 1 1 calc R . .
C35 C 0.4346(3) 0.5639(4) 0.28177(9) 0.0560(9) Uani 1 1 d . . .
H35 H 0.4604 0.4790 0.2956 0.067 Uiso 1 1 calc R . .
C36 C 0.4619(3) 0.5864(3) 0.23781(9) 0.0441(8) Uani 1 1 d . . .
H36 H 0.5061 0.5161 0.2218 0.053 Uiso 1 1 calc R . .
C37 C 0.9282(3) 0.2887(3) 0.06842(10) 0.0576(9) Uani 1 1 d . . .
H37A H 0.8733 0.2378 0.0895 0.069 Uiso 1 1 calc R . .
H37B H 1.0149 0.3029 0.0822 0.069 Uiso 1 1 calc R . .
Cl1 Cl 0.85748(9) 0.45283(10) 0.05665(3) 0.0716(3) Uani 1 1 d . . .
Cl2 Cl 0.94432(10) 0.18747(11) 0.02034(3) 0.0881(4) Uani 1 1 d . . .
N1 N 0.2244(3) 0.3724(3) 0.08787(8) 0.0512(7) Uani 1 1 d . . .
N2 N 0.6679(2) 1.1845(3) 0.10838(9) 0.0512(7) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.354(3) . ?
C1 C3 1.495(3) . ?
C1 C14 1.496(3) . ?
C2 C20 1.496(3) . ?
C2 C31 1.497(3) . ?
C3 C8 1.404(3) . ?
C3 C4 1.407(3) . ?
C4 C5 1.400(3) . ?
C4 C11 1.479(3) . ?
C5 C6 1.375(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.376(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.381(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 N1 1.340(4) . ?
C9 C10 1.386(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.377(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(3) . ?
C12 C13 1.376(4) . ?
C12 H12 0.9500 . ?
C13 N1 1.335(4) . ?
C13 H13 0.9500 . ?
C14 C19 1.388(4) . ?
C14 C15 1.394(4) . ?
C15 C16 1.381(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.373(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.372(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.396(4) . ?
C20 C21 1.408(3) . ?
C21 C22 1.396(4) . ?
C21 C28 1.475(4) . ?
C22 C23 1.373(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 N2 1.327(4) . ?
C26 C27 1.384(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.396(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.386(4) . ?
C29 C30 1.376(4) . ?
C29 H29 0.9500 . ?
C30 N2 1.336(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.389(3) . ?
C31 C36 1.391(4) . ?
C32 C33 1.383(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.373(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.381(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.391(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 Cl1 1.762(3) . ?
C37 Cl2 1.767(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?

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 C3 124.9(2) . . ?
C2 C1 C14 122.6(2) . . ?
C3 C1 C14 112.3(2) . . ?
C1 C2 C20 125.2(2) . . ?
C1 C2 C31 121.9(2) . . ?
C20 C2 C31 113.0(2) . . ?
C8 C3 C4 117.8(2) . . ?
C8 C3 C1 117.6(2) . . ?
C4 C3 C1 124.6(2) . . ?
C5 C4 C3 118.9(2) . . ?
C5 C4 C11 118.3(2) . . ?
C3 C4 C11 122.7(2) . . ?
C6 C5 C4 121.9(3) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C7 119.7(2) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C6 C7 C8 119.6(3) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C3 122.1(3) . . ?
C7 C8 H8 118.9 . . ?
C3 C8 H8 118.9 . . ?
N1 C9 C10 123.6(3) . . ?
N1 C9 H9 118.2 . . ?
C10 C9 H9 118.2 . . ?
C11 C10 C9 119.7(3) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 117.0(3) . . ?
C10 C11 C4 121.2(2) . . ?
C12 C11 C4 121.6(2) . . ?
C13 C12 C11 119.4(3) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
N1 C13 C12 124.3(3) . . ?
N1 C13 H13 117.8 . . ?
C12 C13 H13 117.8 . . ?
C19 C14 C15 118.1(3) . . ?
C19 C14 C1 121.2(2) . . ?
C15 C14 C1 120.4(2) . . ?
C16 C15 C14 120.9(3) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 119.7(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C19 120.5(3) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C14 120.6(3) . . ?
C18 C19 H19 119.7 . . ?
C14 C19 H19 119.7 . . ?
C25 C20 C21 118.3(2) . . ?
C25 C20 C2 117.8(2) . . ?
C21 C20 C2 123.9(2) . . ?
C22 C21 C20 118.6(2) . . ?
C22 C21 C28 118.1(2) . . ?
C20 C21 C28 123.2(2) . . ?
C23 C22 C21 122.3(3) . . ?
C23 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
C22 C23 C24 119.2(3) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C23 C24 C25 119.7(3) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C20 121.9(3) . . ?
C24 C25 H25 119.1 . . ?
C20 C25 H25 119.1 . . ?
N2 C26 C27 124.6(3) . . ?
N2 C26 H26 117.7 . . ?
C27 C26 H26 117.7 . . ?
C26 C27 C28 119.0(3) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C29 C28 C27 116.4(2) . . ?
C29 C28 C21 122.1(2) . . ?
C27 C28 C21 121.5(2) . . ?
C30 C29 C28 120.1(3) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
N2 C30 C29 123.8(3) . . ?
N2 C30 H30 118.1 . . ?
C29 C30 H30 118.1 . . ?
C32 C31 C36 117.6(2) . . ?
C32 C31 C2 120.5(2) . . ?
C36 C31 C2 121.8(2) . . ?
C33 C32 C31 121.5(3) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C34 C33 C32 120.1(3) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 119.9(3) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C34 C35 C36 119.8(3) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C31 121.1(3) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
Cl1 C37 Cl2 111.11(17) . . ?
Cl1 C37 H37A 109.4 . . ?
Cl2 C37 H37A 109.4 . . ?
Cl1 C37 H37B 109.4 . . ?
Cl2 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C13 N1 C9 115.9(3) . . ?
C26 N2 C30 116.0(3) . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.40
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.048
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1469211'
_audit_update_record             
;
2016-03-17 deposited with the CCDC.
2016-07-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H32 S2'
_chemical_formula_sum            'C40 H32 S2'
_chemical_formula_weight         576.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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  '
_symmetry_space_group_name_Hall  '-P 2ybc  '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.6317(6)
_cell_length_b                   9.5173(5)
_cell_length_c                   33.0419(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.269(2)
_cell_angle_gamma                90.00
_cell_volume                     3010.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6353
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      25.27

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.32
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1216
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6890
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15997
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         25.25
_reflns_number_total             5362
_reflns_number_gt                3822
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0495P)²+0.9380P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5362
_refine_ls_number_parameters     381
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1090
_refine_ls_wR_factor_gt          0.0977
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.6348(2) 0.8594(2) 0.36155(6) 0.0180(5) Uani 1 1 d . . .
C2 C 0.5037(2) 0.8095(2) 0.35100(6) 0.0193(5) Uani 1 1 d . . .
C3 C 0.6794(2) 0.9136(2) 0.40349(6) 0.0198(5) Uani 1 1 d . . .
C4 C 0.6138(2) 1.0272(2) 0.42159(6) 0.0223(5) Uani 1 1 d . . .
C5 C 0.6614(2) 1.0620(3) 0.46191(7) 0.0286(6) Uani 1 1 d . . .
H5 H 0.6171 1.1363 0.4748 0.034 Uiso 1 1 calc R . .
C6 C 0.7710(2) 0.9914(3) 0.48348(7) 0.0303(6) Uani 1 1 d . . .
H6 H 0.7991 1.0157 0.5110 0.036 Uiso 1 1 calc R . .
C7 C 0.8396(2) 0.8860(2) 0.46516(7) 0.0277(6) Uani 1 1 d . . .
H7 H 0.9174 0.8399 0.4796 0.033 Uiso 1 1 calc R . .
C8 C 0.7937(2) 0.8480(2) 0.42546(6) 0.0224(5) Uani 1 1 d . . .
H8 H 0.8412 0.7754 0.4128 0.027 Uiso 1 1 calc R . .
C9 C 0.2854(2) 1.2796(2) 0.35854(7) 0.0254(5) Uani 1 1 d . . .
C10 C 0.2907(2) 1.2551(2) 0.40017(7) 0.0291(6) Uani 1 1 d . . .
H10 H 0.2215 1.2948 0.4151 0.035 Uiso 1 1 calc R . .
C11 C 0.3958(2) 1.1735(2) 0.41998(7) 0.0269(5) Uani 1 1 d . . .
H11 H 0.3961 1.1567 0.4483 0.032 Uiso 1 1 calc R . .
C12 C 0.5013(2) 1.1150(2) 0.39957(7) 0.0229(5) Uani 1 1 d . . .
C13 C 0.4992(2) 1.1474(2) 0.35831(7) 0.0239(5) Uani 1 1 d . . .
H13 H 0.5725 1.1144 0.3438 0.029 Uiso 1 1 calc R . .
C14 C 0.3925(2) 1.2266(2) 0.33805(7) 0.0263(5) Uani 1 1 d . . .
H14 H 0.3927 1.2448 0.3098 0.032 Uiso 1 1 calc R . .
C15 C 0.0999(3) 1.5058(3) 0.36192(8) 0.0382(6) Uani 1 1 d . . .
H15A H 0.0623 1.4666 0.3859 0.057 Uiso 1 1 calc R . .
H15B H 0.0294 1.5662 0.3470 0.057 Uiso 1 1 calc R . .
H15C H 0.1835 1.5613 0.3706 0.057 Uiso 1 1 calc R . .
C16 C 0.7468(2) 0.8569(2) 0.33385(6) 0.0225(5) Uani 1 1 d . . .
C17 C 0.8445(2) 0.9649(3) 0.33439(7) 0.0271(5) Uani 1 1 d . . .
H17 H 0.8362 1.0434 0.3517 0.033 Uiso 1 1 calc R . .
C18 C 0.9534(3) 0.9609(3) 0.31027(7) 0.0362(6) Uani 1 1 d . . .
H18 H 1.0181 1.0364 0.3111 0.043 Uiso 1 1 calc R . .
C19 C 0.9680(3) 0.8483(3) 0.28531(8) 0.0444(7) Uani 1 1 d . . .
H19 H 1.0427 0.8454 0.2688 0.053 Uiso 1 1 calc R . .
C20 C 0.8733(3) 0.7385(3) 0.28427(8) 0.0437(7) Uani 1 1 d . . .
H20 H 0.8831 0.6602 0.2670 0.052 Uiso 1 1 calc R . .
C21 C 0.7640(3) 0.7423(3) 0.30837(7) 0.0328(6) Uani 1 1 d . . .
H21 H 0.7001 0.6661 0.3075 0.039 Uiso 1 1 calc R . .
C22 C 0.4021(2) 0.7878(2) 0.38152(6) 0.0192(5) Uani 1 1 d . . .
C23 C 0.4275(2) 0.6969(2) 0.41513(6) 0.0230(5) Uani 1 1 d . . .
C24 C 0.3261(3) 0.6863(3) 0.44219(7) 0.0306(6) Uani 1 1 d . . .
H24 H 0.3437 0.6279 0.4655 0.037 Uiso 1 1 calc R . .
C25 C 0.2014(3) 0.7582(3) 0.43601(7) 0.0333(6) Uani 1 1 d . . .
H25 H 0.1338 0.7480 0.4547 0.040 Uiso 1 1 calc R . .
C26 C 0.1749(2) 0.8453(2) 0.40254(7) 0.0288(6) Uani 1 1 d . . .
H26 H 0.0891 0.8950 0.3981 0.035 Uiso 1 1 calc R . .
C27 C 0.2741(2) 0.8594(2) 0.37577(7) 0.0242(5) Uani 1 1 d . . .
H27 H 0.2553 0.9191 0.3528 0.029 Uiso 1 1 calc R . .
C28 C 0.7947(2) 0.4410(2) 0.44143(7) 0.0257(5) Uani 1 1 d . . .
C29 C 0.7451(2) 0.5234(2) 0.47111(7) 0.0278(6) Uani 1 1 d . . .
H29 H 0.7928 0.5238 0.4978 0.033 Uiso 1 1 calc R . .
C30 C 0.6271(2) 0.6052(2) 0.46249(7) 0.0270(5) Uani 1 1 d . . .
H30 H 0.5941 0.6600 0.4835 0.032 Uiso 1 1 calc R . .
C31 C 0.5554(2) 0.6086(2) 0.42339(6) 0.0229(5) Uani 1 1 d . . .
C32 C 0.6049(2) 0.5247(2) 0.39389(7) 0.0263(5) Uani 1 1 d . . .
H32 H 0.5571 0.5238 0.3672 0.032 Uiso 1 1 calc R . .
C33 C 0.7231(2) 0.4417(2) 0.40253(7) 0.0289(6) Uani 1 1 d . . .
H33 H 0.7553 0.3852 0.3818 0.035 Uiso 1 1 calc R . .
C34 C 0.9431(3) 0.2086(2) 0.41815(8) 0.0363(6) Uani 1 1 d . . .
H34A H 0.8508 0.1641 0.4155 0.054 Uiso 1 1 calc R . .
H34B H 1.0148 0.1380 0.4264 0.054 Uiso 1 1 calc R . .
H34C H 0.9606 0.2494 0.3920 0.054 Uiso 1 1 calc R . .
C35 C 0.4433(2) 0.7839(2) 0.30813(6) 0.0208(5) Uani 1 1 d . . .
C36 C 0.3618(2) 0.6655(2) 0.29800(7) 0.0250(5) Uani 1 1 d . . .
H36 H 0.3510 0.5968 0.3183 0.030 Uiso 1 1 calc R . .
C37 C 0.2962(3) 0.6461(3) 0.25899(7) 0.0320(6) Uani 1 1 d . . .
H37 H 0.2426 0.5637 0.2525 0.038 Uiso 1 1 calc R . .
C38 C 0.3088(3) 0.7469(3) 0.22940(7) 0.0349(6) Uani 1 1 d . . .
H38 H 0.2619 0.7356 0.2028 0.042 Uiso 1 1 calc R . .
C39 C 0.3904(3) 0.8640(3) 0.23896(7) 0.0335(6) Uani 1 1 d . . .
H39 H 0.4009 0.9326 0.2186 0.040 Uiso 1 1 calc R . .
C40 C 0.4569(2) 0.8827(2) 0.27777(7) 0.0269(5) Uani 1 1 d . . .
H40 H 0.5127 0.9639 0.2838 0.032 Uiso 1 1 calc R . .
S1 S 0.14453(7) 1.36507(7) 0.329335(19) 0.03421(18) Uani 1 1 d . . .
S2 S 0.94882(7) 0.34415(7) 0.455829(19) 0.03465(18) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.358(3) . ?
C1 C16 1.490(3) . ?
C1 C3 1.497(3) . ?
C2 C35 1.492(3) . ?
C2 C22 1.495(3) . ?
C3 C8 1.398(3) . ?
C3 C4 1.417(3) . ?
C4 C5 1.400(3) . ?
C4 C12 1.493(3) . ?
C5 C6 1.382(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.378(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.385(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.389(3) . ?
C9 C10 1.391(3) . ?
C9 S1 1.774(2) . ?
C10 C11 1.383(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.396(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.395(3) . ?
C13 C14 1.386(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 S1 1.800(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.392(3) . ?
C16 C21 1.398(3) . ?
C17 C18 1.386(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.369(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.403(3) . ?
C22 C23 1.407(3) . ?
C23 C24 1.398(3) . ?
C23 C31 1.491(3) . ?
C24 C25 1.378(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.377(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.381(3) . ?
C28 C33 1.391(3) . ?
C28 S2 1.768(2) . ?
C29 C30 1.381(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.397(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.385(3) . ?
C32 C33 1.389(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 S2 1.790(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C40 1.392(3) . ?
C35 C36 1.393(3) . ?
C36 C37 1.385(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.385(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.380(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.381(3) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C16 123.52(19) . . ?
C2 C1 C3 121.56(19) . . ?
C16 C1 C3 114.83(18) . . ?
C1 C2 C35 123.82(19) . . ?
C1 C2 C22 122.27(19) . . ?
C35 C2 C22 113.68(18) . . ?
C8 C3 C4 118.93(19) . . ?
C8 C3 C1 117.18(19) . . ?
C4 C3 C1 123.88(19) . . ?
C5 C4 C3 117.8(2) . . ?
C5 C4 C12 118.4(2) . . ?
C3 C4 C12 123.67(19) . . ?
C6 C5 C4 121.9(2) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C7 C6 C5 120.2(2) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 119.2(2) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C7 C8 C3 121.8(2) . . ?
C7 C8 H8 119.1 . . ?
C3 C8 H8 119.1 . . ?
C14 C9 C10 118.2(2) . . ?
C14 C9 S1 117.79(17) . . ?
C10 C9 S1 123.90(18) . . ?
C11 C10 C9 120.5(2) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 122.0(2) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C13 C12 C11 116.7(2) . . ?
C13 C12 C4 122.2(2) . . ?
C11 C12 C4 121.0(2) . . ?
C14 C13 C12 121.5(2) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C9 120.9(2) . . ?
C13 C14 H14 119.6 . . ?
C9 C14 H14 119.6 . . ?
S1 C15 H15A 109.5 . . ?
S1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
S1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 117.3(2) . . ?
C17 C16 C1 121.0(2) . . ?
C21 C16 C1 121.6(2) . . ?
C18 C17 C16 121.7(2) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 119.7(2) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C19 C20 C21 120.3(3) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C16 120.9(2) . . ?
C20 C21 H21 119.6 . . ?
C16 C21 H21 119.6 . . ?
C27 C22 C23 118.7(2) . . ?
C27 C22 C2 118.15(19) . . ?
C23 C22 C2 123.17(19) . . ?
C24 C23 C22 118.4(2) . . ?
C24 C23 C31 117.6(2) . . ?
C22 C23 C31 124.0(2) . . ?
C25 C24 C23 121.9(2) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C24 C25 C26 119.9(2) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C27 C26 C25 119.4(2) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C26 C27 C22 121.8(2) . . ?
C26 C27 H27 119.1 . . ?
C22 C27 H27 119.1 . . ?
C29 C28 C33 118.6(2) . . ?
C29 C28 S2 116.77(17) . . ?
C33 C28 S2 124.60(19) . . ?
C28 C29 C30 120.9(2) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C29 C30 C31 121.1(2) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C32 C31 C30 117.6(2) . . ?
C32 C31 C23 122.51(19) . . ?
C30 C31 C23 119.8(2) . . ?
C31 C32 C33 121.4(2) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
C32 C33 C28 120.3(2) . . ?
C32 C33 H33 119.8 . . ?
C28 C33 H33 119.8 . . ?
S2 C34 H34A 109.5 . . ?
S2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
S2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C40 C35 C36 117.9(2) . . ?
C40 C35 C2 121.08(19) . . ?
C36 C35 C2 120.78(19) . . ?
C37 C36 C35 121.3(2) . . ?
C37 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C38 C37 C36 119.9(2) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C39 C38 C37 119.3(2) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C38 C39 C40 120.7(2) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C39 C40 C35 120.8(2) . . ?
C39 C40 H40 119.6 . . ?
C35 C40 H40 119.6 . . ?
C9 S1 C15 103.55(12) . . ?
C28 S2 C34 103.16(12) . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.046
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1469212'
_audit_update_record             
;
2016-03-17 deposited with the CCDC.
2016-07-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H32 S2'
_chemical_formula_sum            'C40 H32 S2'
_chemical_formula_weight         576.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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  '
_symmetry_space_group_name_Hall  '-P 2ybc  '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.2653(11)
_cell_length_b                   11.5962(6)
_cell_length_c                   18.2995(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.900(2)
_cell_angle_gamma                90.00
_cell_volume                     3104.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3737
_cell_measurement_theta_min      3.29
_cell_measurement_theta_max      25.05

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.31
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1216
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6506
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16244
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.29
_diffrn_reflns_theta_max         25.35
_reflns_number_total             5563
_reflns_number_gt                3642
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0412P)²+0.7264P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5563
_refine_ls_number_parameters     381
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1053
_refine_ls_wR_factor_gt          0.0882
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.21733(15) 0.63639(17) 0.51265(12) 0.0203(5) Uani 1 1 d . . .
C2 C 0.30725(15) 0.63916(17) 0.53100(12) 0.0201(5) Uani 1 1 d . . .
C3 C 0.14264(14) 0.66300(18) 0.42960(12) 0.0210(5) Uani 1 1 d . . .
C4 C 0.12386(15) 0.59678(18) 0.35926(13) 0.0233(5) Uani 1 1 d . . .
C5 C 0.04927(16) 0.6295(2) 0.28644(13) 0.0297(6) Uani 1 1 d . . .
H5 H 0.0361 0.5859 0.2386 0.036 Uiso 1 1 calc R . .
C6 C -0.00557(16) 0.7230(2) 0.28208(14) 0.0319(6) Uani 1 1 d . . .
H6 H -0.0557 0.7426 0.2321 0.038 Uiso 1 1 calc R . .
C7 C 0.01313(16) 0.7876(2) 0.35116(14) 0.0292(6) Uani 1 1 d . . .
H7 H -0.0237 0.8524 0.3489 0.035 Uiso 1 1 calc R . .
C8 C 0.08582(15) 0.75692(18) 0.42340(13) 0.0243(5) Uani 1 1 d . . .
H8 H 0.0977 0.8012 0.4707 0.029 Uiso 1 1 calc R . .
C9 C 0.27550(16) 0.29488(19) 0.35261(14) 0.0295(6) Uani 1 1 d . . .
C10 C 0.24344(17) 0.3730(2) 0.28874(14) 0.0331(6) Uani 1 1 d . . .
H10 H 0.2546 0.3597 0.2426 0.040 Uiso 1 1 calc R . .
C11 C 0.19538(16) 0.4702(2) 0.29151(14) 0.0308(6) Uani 1 1 d . . .
H11 H 0.1746 0.5229 0.2473 0.037 Uiso 1 1 calc R . .
C12 C 0.17680(15) 0.49245(18) 0.35823(13) 0.0244(5) Uani 1 1 d . . .
C13 C 0.20812(16) 0.41195(18) 0.42090(13) 0.0276(6) Uani 1 1 d . . .
H13 H 0.1957 0.4238 0.4665 0.033 Uiso 1 1 calc R . .
C14 C 0.25674(16) 0.31539(19) 0.41889(14) 0.0295(6) Uani 1 1 d . . .
H14 H 0.2776 0.2625 0.4630 0.035 Uiso 1 1 calc R . .
C15 C 0.41184(19) 0.1411(2) 0.44712(17) 0.0512(8) Uani 1 1 d . . .
H15A H 0.4438 0.2119 0.4737 0.077 Uiso 1 1 calc R . .
H15B H 0.4565 0.0833 0.4485 0.077 Uiso 1 1 calc R . .
H15C H 0.3776 0.1112 0.4757 0.077 Uiso 1 1 calc R . .
C16 C 0.18137(15) 0.61594(18) 0.57436(12) 0.0217(5) Uani 1 1 d . . .
C17 C 0.11778(15) 0.52931(19) 0.56375(13) 0.0270(5) Uani 1 1 d . . .
H17 H 0.0985 0.4804 0.5176 0.032 Uiso 1 1 calc R . .
C18 C 0.08219(16) 0.5133(2) 0.61950(14) 0.0303(6) Uani 1 1 d . . .
H18 H 0.0410 0.4517 0.6125 0.036 Uiso 1 1 calc R . .
C19 C 0.10643(17) 0.5865(2) 0.68492(14) 0.0331(6) Uani 1 1 d . . .
H19 H 0.0807 0.5768 0.7222 0.040 Uiso 1 1 calc R . .
C20 C 0.16840(17) 0.6742(2) 0.69612(13) 0.0314(6) Uani 1 1 d . . .
H20 H 0.1848 0.7254 0.7408 0.038 Uiso 1 1 calc R . .
C21 C 0.20664(16) 0.68741(19) 0.64193(13) 0.0266(5) Uani 1 1 d . . .
H21 H 0.2508 0.7462 0.6511 0.032 Uiso 1 1 calc R . .
C22 C 0.34248(15) 0.67799(18) 0.47182(12) 0.0207(5) Uani 1 1 d . . .
C23 C 0.32911(15) 0.79028(18) 0.43931(12) 0.0217(5) Uani 1 1 d . . .
C24 C 0.36186(16) 0.8162(2) 0.38192(13) 0.0287(6) Uani 1 1 d . . .
H24 H 0.3522 0.8913 0.3589 0.034 Uiso 1 1 calc R . .
C25 C 0.40782(17) 0.7357(2) 0.35793(14) 0.0342(6) Uani 1 1 d . . .
H25 H 0.4287 0.7554 0.3185 0.041 Uiso 1 1 calc R . .
C26 C 0.42341(17) 0.6263(2) 0.39155(14) 0.0320(6) Uani 1 1 d . . .
H26 H 0.4558 0.5707 0.3761 0.038 Uiso 1 1 calc R . .
C27 C 0.39109(16) 0.59898(19) 0.44805(14) 0.0279(5) Uani 1 1 d . . .
H27 H 0.4023 0.5241 0.4714 0.033 Uiso 1 1 calc R . .
C28 C 0.19070(16) 1.05588(19) 0.50877(13) 0.0280(6) Uani 1 1 d . . .
C29 C 0.17422(16) 1.04119(18) 0.42803(13) 0.0280(6) Uani 1 1 d . . .
H29 H 0.1318 1.0900 0.3873 0.034 Uiso 1 1 calc R . .
C30 C 0.21926(15) 0.95594(17) 0.40678(13) 0.0244(5) Uani 1 1 d . . .
H30 H 0.2069 0.9472 0.3513 0.029 Uiso 1 1 calc R . .
C31 C 0.28226(15) 0.88254(17) 0.46440(13) 0.0214(5) Uani 1 1 d . . .
C32 C 0.30025(16) 0.90058(18) 0.54551(13) 0.0248(5) Uani 1 1 d . . .
H32 H 0.3444 0.8538 0.5865 0.030 Uiso 1 1 calc R . .
C33 C 0.25532(16) 0.98485(19) 0.56739(13) 0.0279(6) Uani 1 1 d . . .
H33 H 0.2685 0.9946 0.6230 0.033 Uiso 1 1 calc R . .
C34 C 0.04323(19) 1.2086(2) 0.45332(16) 0.0470(7) Uani 1 1 d . . .
H34A H 0.0648 1.2434 0.4161 0.071 Uiso 1 1 calc R . .
H34B H 0.0078 1.2654 0.4673 0.071 Uiso 1 1 calc R . .
H34C H 0.0045 1.1419 0.4271 0.071 Uiso 1 1 calc R . .
C35 C 0.37884(15) 0.60001(18) 0.61139(13) 0.0223(5) Uani 1 1 d . . .
C36 C 0.46088(15) 0.66067(18) 0.65072(13) 0.0256(5) Uani 1 1 d . . .
H36 H 0.4719 0.7261 0.6250 0.031 Uiso 1 1 calc R . .
C37 C 0.52659(17) 0.6271(2) 0.72676(14) 0.0344(6) Uani 1 1 d . . .
H37 H 0.5812 0.6707 0.7532 0.041 Uiso 1 1 calc R . .
C38 C 0.51267(18) 0.5307(2) 0.76386(15) 0.0419(7) Uani 1 1 d . . .
H38 H 0.5568 0.5087 0.8164 0.050 Uiso 1 1 calc R . .
C39 C 0.43432(18) 0.4664(2) 0.72435(16) 0.0423(7) Uani 1 1 d . . .
H39 H 0.4259 0.3980 0.7489 0.051 Uiso 1 1 calc R . .
C40 C 0.36771(17) 0.5003(2) 0.64929(14) 0.0332(6) Uani 1 1 d . . .
H40 H 0.3138 0.4554 0.6232 0.040 Uiso 1 1 calc R . .
S1 S 0.33427(5) 0.17185(5) 0.34347(4) 0.04135(19) Uani 1 1 d . . .
S2 S 0.13905(5) 1.16284(6) 0.54364(4) 0.0475(2) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.350(3) . ?
C1 C16 1.500(3) . ?
C1 C3 1.506(3) . ?
C2 C35 1.493(3) . ?
C2 C22 1.499(3) . ?
C3 C8 1.401(3) . ?
C3 C4 1.413(3) . ?
C4 C5 1.407(3) . ?
C4 C12 1.490(3) . ?
C5 C6 1.384(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.381(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.388(3) . ?
C9 C14 1.394(3) . ?
C9 S1 1.766(2) . ?
C10 C11 1.385(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.404(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(3) . ?
C13 C14 1.381(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 S1 1.796(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.393(3) . ?
C16 C17 1.393(3) . ?
C17 C18 1.388(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.377(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.398(3) . ?
C22 C23 1.409(3) . ?
C23 C24 1.402(3) . ?
C23 C31 1.497(3) . ?
C24 C25 1.382(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.386(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.392(3) . ?
C28 C33 1.396(3) . ?
C28 S2 1.766(2) . ?
C29 C30 1.384(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.394(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.398(3) . ?
C32 C33 1.380(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 S2 1.786(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.398(3) . ?
C35 C40 1.400(3) . ?
C36 C37 1.390(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.377(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.378(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.384(3) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C16 123.54(19) . . ?
C2 C1 C3 123.70(19) . . ?
C16 C1 C3 112.59(18) . . ?
C1 C2 C35 122.12(19) . . ?
C1 C2 C22 122.80(19) . . ?
C35 C2 C22 115.05(19) . . ?
C8 C3 C4 118.45(19) . . ?
C8 C3 C1 117.00(18) . . ?
C4 C3 C1 124.48(19) . . ?
C5 C4 C3 118.1(2) . . ?
C5 C4 C12 118.09(19) . . ?
C3 C4 C12 123.82(19) . . ?
C6 C5 C4 122.2(2) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C5 C6 C7 119.5(2) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C8 C7 C6 119.3(2) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C3 122.5(2) . . ?
C7 C8 H8 118.8 . . ?
C3 C8 H8 118.8 . . ?
C10 C9 C14 118.5(2) . . ?
C10 C9 S1 117.88(17) . . ?
C14 C9 S1 123.61(18) . . ?
C11 C10 C9 120.7(2) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 121.4(2) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C13 C12 C11 117.0(2) . . ?
C13 C12 C4 122.68(19) . . ?
C11 C12 C4 120.3(2) . . ?
C14 C13 C12 122.0(2) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C14 C9 120.5(2) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?
S1 C15 H15A 109.5 . . ?
S1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
S1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 117.8(2) . . ?
C21 C16 C1 120.88(19) . . ?
C17 C16 C1 121.26(19) . . ?
C18 C17 C16 121.1(2) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C19 C18 C17 120.2(2) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 119.7(2) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C21 120.0(2) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C16 121.1(2) . . ?
C20 C21 H21 119.4 . . ?
C16 C21 H21 119.4 . . ?
C27 C22 C23 118.6(2) . . ?
C27 C22 C2 118.34(19) . . ?
C23 C22 C2 123.08(19) . . ?
C24 C23 C22 118.4(2) . . ?
C24 C23 C31 119.16(19) . . ?
C22 C23 C31 122.44(19) . . ?
C25 C24 C23 121.9(2) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C24 C25 C26 119.8(2) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C27 119.0(2) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
C26 C27 C22 122.2(2) . . ?
C26 C27 H27 118.9 . . ?
C22 C27 H27 118.9 . . ?
C29 C28 C33 118.3(2) . . ?
C29 C28 S2 124.61(17) . . ?
C33 C28 S2 117.00(17) . . ?
C30 C29 C28 120.4(2) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 121.9(2) . . ?
C29 C30 H30 119.1 . . ?
C31 C30 H30 119.1 . . ?
C30 C31 C32 117.1(2) . . ?
C30 C31 C23 120.59(19) . . ?
C32 C31 C23 122.29(19) . . ?
C33 C32 C31 121.5(2) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C32 C33 C28 120.7(2) . . ?
C32 C33 H33 119.6 . . ?
C28 C33 H33 119.6 . . ?
S2 C34 H34A 109.5 . . ?
S2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
S2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 117.5(2) . . ?
C36 C35 C2 120.83(19) . . ?
C40 C35 C2 121.7(2) . . ?
C37 C36 C35 121.2(2) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C38 C37 C36 120.1(2) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 119.6(2) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C38 C39 C40 120.7(2) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C39 C40 C35 120.8(2) . . ?
C39 C40 H40 119.6 . . ?
C35 C40 H40 119.6 . . ?
C9 S1 C15 102.72(12) . . ?
C28 S2 C34 103.56(12) . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.047
