# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1561790'
_audit_update_record             
;
2017-07-12 deposited with the CCDC.
2018-01-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C65 H64 N2'
_chemical_formula_sum            'C65 H64 N2'
_chemical_formula_weight         873.18

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0704(9)
_cell_length_b                   14.3596(11)
_cell_length_c                   17.1745(10)
_cell_angle_alpha                79.770(6)
_cell_angle_beta                 87.148(6)
_cell_angle_gamma                69.427(8)
_cell_volume                     2515.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9856
_cell_measurement_theta_min      3.8390
_cell_measurement_theta_max      66.9740

_exptl_crystal_description       irregular
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3797
_exptl_crystal_size_mid          0.1906
_exptl_crystal_size_min          0.0583
_exptl_absorpt_coefficient_mu    0.496
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

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

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4685
_diffrn_reflns_number            35024
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.872
_diffrn_reflns_theta_max         67.219
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.9895
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             8884
_reflns_number_gt                6725
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXLe  (Sheldrick, 2011)'
_computing_publication_material  'SHELXLe  (Sheldrick, 2011)'

_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     
'w=1/[σ²(Fo²)+(0.1337P)²+4.8311P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8884
_refine_ls_number_parameters     606
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0884
_refine_ls_wR_factor_ref         0.2911
_refine_ls_wR_factor_gt          0.2748
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C65 C 0.3713(5) 0.7652(4) 0.3174(3) 0.0612(13) Uani 1 1 d . . . . .
H65 H 0.3025 0.8167 0.2900 0.073 Uiso 1 1 calc R U . . .
C64 C 0.4731(6) 0.4522(4) 1.1667(3) 0.0648(13) Uani 1 1 d . . . . .
H64A H 0.5022 0.3849 1.1981 0.078 Uiso 1 1 calc R U . . .
H64B H 0.4094 0.4964 1.1972 0.078 Uiso 1 1 calc R U . . .
C63 C 0.4120(5) 0.9110(5) 1.7823(3) 0.0736(17) Uani 1 1 d . . . . .
H63 H 0.3392 0.9107 1.8116 0.088 Uiso 1 1 calc R U . . .
C62 C 0.7525(7) 1.2232(5) 1.0345(4) 0.089(2) Uani 1 1 d . . . . .
H62A H 0.7287 1.2846 0.9965 0.133 Uiso 1 1 calc R U . . .
H62B H 0.7865 1.2333 1.0814 0.133 Uiso 1 1 calc R U . . .
H62C H 0.6778 1.2046 1.0477 0.133 Uiso 1 1 calc R U . . .
C61 C 0.8517(6) 1.1419(5) 1.0005(5) 0.086(2) Uani 1 1 d . . . . .
H61A H 0.8789 1.0813 1.0403 0.104 Uiso 1 1 calc R U . . .
H61B H 0.9263 1.1617 0.9869 0.104 Uiso 1 1 calc R U . . .
C60 C 0.8047(7) 1.1174(4) 0.9263(4) 0.0837(19) Uani 1 1 d . . . . .
H60A H 0.8791 1.0781 0.8992 0.100 Uiso 1 1 calc R U . . .
H60B H 0.7622 1.1801 0.8907 0.100 Uiso 1 1 calc R U . . .
C59 C 0.4106(6) 0.4496(5) 1.0928(3) 0.0706(15) Uani 1 1 d . . . . .
H59A H 0.3820 0.5158 1.0611 0.106 Uiso 1 1 calc R U . . .
H59B H 0.3379 0.4284 1.1059 0.106 Uiso 1 1 calc R U . . .
H59C H 0.4715 0.4031 1.0636 0.106 Uiso 1 1 calc R U . . .
C58 C 0.9895(5) 1.0272(4) 1.6535(3) 0.0575(12) Uani 1 1 d . . . . .
H58 H 1.0216 1.0707 1.6195 0.069 Uiso 1 1 calc R U . . .
C57 C 0.4476(4) 0.8586(4) 1.7193(3) 0.0618(13) Uani 1 1 d . . . . .
H57 H 0.3982 0.8229 1.7061 0.074 Uiso 1 1 calc R U . . .
C56 C 0.4555(6) 0.7870(3) 0.3614(3) 0.0620(13) Uani 1 1 d . . . . .
H56 H 0.4433 0.8539 0.3635 0.074 Uiso 1 1 calc R U . . .
C55 C 0.5869(5) 0.4883(4) 1.1522(3) 0.0612(12) Uani 1 1 d . . . . .
H55A H 0.6330 0.4745 1.2018 0.073 Uiso 1 1 calc R U . . .
H55B H 0.6452 0.4493 1.1162 0.073 Uiso 1 1 calc R U . . .
C54 C 1.0397(5) 0.9896(4) 1.7289(3) 0.0577(12) Uani 1 1 d . . . . .
H54 H 1.1045 1.0086 1.7462 0.069 Uiso 1 1 calc R U . . .
C53 C 0.4861(5) 0.9628(4) 1.8000(3) 0.0661(16) Uani 1 1 d . . . . .
H53 H 0.4628 0.9981 1.8420 0.079 Uiso 1 1 calc R U . . .
C52 C 0.8923(4) 1.0009(3) 1.6283(3) 0.0458(10) Uani 1 1 d . . . . .
H52 H 0.8589 1.0267 1.5772 0.055 Uiso 1 1 calc R U . . .
C51 C 0.6663(4) 0.6311(3) 1.0958(2) 0.0426(9) Uani 1 1 d . . . . .
H51A H 0.7171 0.5918 1.0575 0.051 Uiso 1 1 calc R U . . .
H51B H 0.7203 0.6168 1.1423 0.051 Uiso 1 1 calc R U . . .
C50 C 0.7776(4) 0.9468(3) 0.9780(3) 0.0471(10) Uani 1 1 d . . . . .
H50A H 0.8345 0.9139 0.9385 0.057 Uiso 1 1 calc R U . . .
H50B H 0.8300 0.9408 1.0235 0.057 Uiso 1 1 calc R U . . .
C49 C 0.5578(5) 0.7110(3) 0.4024(2) 0.0471(10) Uani 1 1 d . . . . .
H49 H 0.6146 0.7272 0.4309 0.057 Uiso 1 1 calc R U . . .
C48 C 0.8244(4) 0.3357(4) 0.3204(3) 0.0522(11) Uani 1 1 d . . . . .
H48 H 0.8585 0.3308 0.2701 0.063 Uiso 1 1 calc R U . . .
C47 C 0.7797(4) 0.4281(3) 0.3452(2) 0.0443(9) Uani 1 1 d . . . . .
H47 H 0.7841 0.4853 0.3118 0.053 Uiso 1 1 calc R U . . .
C46 C 0.9941(5) 0.9243(4) 1.7782(3) 0.0556(12) Uani 1 1 d . . . . .
H46 H 1.0291 0.8980 1.8289 0.067 Uiso 1 1 calc R U . . .
C45 C 0.3911(4) 0.6652(4) 0.3148(2) 0.0490(10) Uani 1 1 d . . . . .
H45 H 0.3360 0.6496 0.2844 0.059 Uiso 1 1 calc R U . . .
C44 C 0.7714(4) 0.2574(3) 0.4447(3) 0.0528(11) Uani 1 1 d . . . . .
H44 H 0.7703 0.1994 0.4785 0.063 Uiso 1 1 calc R U . . .
C43 C 0.8190(4) 0.2513(4) 0.3696(3) 0.0539(12) Uani 1 1 d . . . . .
H43 H 0.8476 0.1895 0.3521 0.065 Uiso 1 1 calc R U . . .
C42 C 0.7108(5) 1.0585(3) 0.9440(3) 0.0560(12) Uani 1 1 d . . . . .
H42A H 0.6471 1.0894 0.9813 0.067 Uiso 1 1 calc R U . . .
H42B H 0.6656 1.0640 0.8955 0.067 Uiso 1 1 calc R U . . .
C41 C 0.5563(4) 0.8595(3) 1.6759(3) 0.0449(9) Uani 1 1 d . . . . .
H41 H 0.5784 0.8248 1.6335 0.054 Uiso 1 1 calc R U . . .
C40 C 0.5949(4) 0.9647(3) 1.7576(2) 0.0474(10) Uani 1 1 d . . . . .
H40 H 0.6428 1.0015 1.7708 0.057 Uiso 1 1 calc R U . . .
C39 C 0.8437(4) 0.9366(3) 1.6782(2) 0.0362(8) Uani 1 1 d . . . . .
C38 C 0.6329(4) 0.9110(3) 1.6948(2) 0.0373(8) Uani 1 1 d . . . . .
C37 C 0.5522(4) 0.5982(3) 1.1185(2) 0.0454(10) Uani 1 1 d . . . . .
H37A H 0.5020 0.6373 1.1571 0.055 Uiso 1 1 calc R U . . .
H37B H 0.4978 0.6136 1.0720 0.055 Uiso 1 1 calc R U . . .
C36 C 0.5763(4) 0.6099(3) 0.4013(2) 0.0345(8) Uani 1 1 d . . . . .
C35 C 0.6714(4) 0.9447(3) 1.5134(2) 0.0437(10) Uani 1 1 d . . . . .
H35 H 0.6031 1.0012 1.5236 0.052 Uiso 1 1 calc R U . . .
C34 C 0.6285(4) 0.7422(3) 1.0611(2) 0.0372(8) Uani 1 1 d . . . . .
H34A H 0.5803 0.7809 1.1005 0.045 Uiso 1 1 calc R U . . .
H34B H 0.5709 0.7565 1.0163 0.045 Uiso 1 1 calc R U . . .
C33 C 0.8961(4) 0.8966(3) 1.7536(2) 0.0453(10) Uani 1 1 d . . . . .
H33 H 0.8658 0.8516 1.7873 0.054 Uiso 1 1 calc R U . . .
C32 C 0.4912(4) 0.5884(3) 0.3567(2) 0.0380(8) Uani 1 1 d . . . . .
H32 H 0.5019 0.5216 0.3550 0.046 Uiso 1 1 calc R U . . .
C31 C 0.7403(3) 0.7797(3) 1.0336(2) 0.0327(8) Uani 1 1 d . . . . .
C30 C 0.7250(4) 0.3497(3) 0.4702(2) 0.0437(9) Uani 1 1 d . . . . .
H30 H 0.6919 0.3539 0.5208 0.052 Uiso 1 1 calc R U . . .
C29 C 0.7280(4) 0.4352(3) 0.4203(2) 0.0362(8) Uani 1 1 d . . . . .
C28 C 0.8585(4) 0.8022(3) 1.5574(2) 0.0408(9) Uani 1 1 d . . . . .
H28 H 0.9161 0.7614 1.5976 0.049 Uiso 1 1 calc R U . . .
C27 C 0.7570(4) 0.8856(3) 1.5732(2) 0.0354(8) Uani 1 1 d . . . . .
C26 C 0.6863(4) 0.9205(3) 1.4383(2) 0.0415(9) Uani 1 1 d . . . . .
H26 H 0.6264 0.9599 1.3987 0.050 Uiso 1 1 calc R U . . .
C25 C 1.0632(4) 0.6502(3) 1.1303(2) 0.0360(8) Uani 1 1 d . . . . .
H25 H 1.1430 0.6074 1.1164 0.043 Uiso 1 1 calc R U . . .
C24 C 0.6829(4) 0.8944(3) 1.0024(2) 0.0372(8) Uani 1 1 d . . . . .
H24A H 0.6274 0.9051 0.9573 0.045 Uiso 1 1 calc R U . . .
H24B H 0.6290 0.9265 1.0432 0.045 Uiso 1 1 calc R U . . .
C23 C 0.7810(4) 0.7139(3) 0.8986(2) 0.0329(8) Uani 1 1 d . . . . .
H23 H 0.6971 0.7509 0.8805 0.039 Uiso 1 1 calc R U . . .
C22 C 0.8538(4) 0.4935(3) 0.5373(2) 0.0386(9) Uani 1 1 d . . . . .
H22 H 0.9088 0.4535 0.5040 0.046 Uiso 1 1 calc R U . . .
C21 C 0.8747(4) 0.7792(3) 1.4820(2) 0.0395(9) Uani 1 1 d . . . . .
H21 H 0.9439 0.7233 1.4719 0.047 Uiso 1 1 calc R U . . .
C20 C 1.0353(4) 0.6063(3) 0.9518(2) 0.0354(8) Uani 1 1 d . . . . .
H20 H 1.1201 0.5716 0.9690 0.042 Uiso 1 1 calc R U . . .
C19 C 0.8774(4) 0.5754(3) 0.7297(2) 0.0365(8) Uani 1 1 d . . . . .
H19 H 0.9620 0.5340 0.7428 0.044 Uiso 1 1 calc R U . . .
C18 C 0.9019(4) 0.5040(3) 0.6068(2) 0.0386(9) Uani 1 1 d . . . . .
H18 H 0.9890 0.4707 0.6195 0.046 Uiso 1 1 calc R U . . .
C17 C 0.8204(3) 0.7219(3) 0.9715(2) 0.0303(7) Uani 1 1 d . . . . .
C16 C 0.9940(4) 0.5975(3) 0.8793(2) 0.0358(8) Uani 1 1 d . . . . .
H16 H 1.0518 0.5555 0.8483 0.043 Uiso 1 1 calc R U . . .
C15 C 1.0447(4) 0.6784(3) 1.2046(2) 0.0369(8) Uani 1 1 d . . . . .
H15 H 1.1140 0.6549 1.2401 0.044 Uiso 1 1 calc R U . . .
C14 C 0.8400(3) 0.7520(3) 1.0990(2) 0.0315(8) Uani 1 1 d . . . . .
C13 C 0.8179(4) 0.6396(3) 0.7777(2) 0.0354(8) Uani 1 1 d . . . . .
H13 H 0.7349 0.6831 0.7624 0.042 Uiso 1 1 calc R U . . .
C12 C 0.9114(4) 0.7621(3) 1.3083(2) 0.0356(8) Uani 1 1 d . . . . .
H12 H 0.9844 0.7340 1.3409 0.043 Uiso 1 1 calc R U . . .
C11 C 0.8038(4) 0.8179(3) 1.3395(2) 0.0347(8) Uani 1 1 d . . . . .
H11 H 0.7310 0.8466 1.3068 0.042 Uiso 1 1 calc R U . . .
C10 C 0.8227(4) 0.5632(3) 0.6579(2) 0.0339(8) Uani 1 1 d . . . . .
C9 C 0.7894(3) 0.8382(3) 1.4209(2) 0.0333(8) Uani 1 1 d . . . . .
C8 C 0.8671(4) 0.6504(3) 0.8519(2) 0.0328(8) Uani 1 1 d . . . . .
C7 C 0.9598(3) 0.6872(3) 1.0775(2) 0.0308(7) Uani 1 1 d . . . . .
C6 C 0.8226(4) 0.7783(3) 1.1730(2) 0.0336(8) Uani 1 1 d . . . . .
H6 H 0.7427 0.8208 1.1869 0.040 Uiso 1 1 calc R U . . .
C5 C 0.9478(3) 0.6678(3) 0.9980(2) 0.0315(7) Uani 1 1 d . . . . .
C4 C 0.9260(3) 0.7407(3) 1.2273(2) 0.0331(8) Uani 1 1 d . . . . .
C3 C 0.7248(4) 0.5420(3) 0.5169(2) 0.0335(8) Uani 1 1 d . . . . .
C2 C 0.6914(4) 0.6087(3) 0.6382(2) 0.0348(8) Uani 1 1 d . . . . .
H2 H 0.6356 0.6464 0.6725 0.042 Uiso 1 1 calc R U . . .
C1 C 0.6428(4) 0.5988(3) 0.5690(2) 0.0349(8) Uani 1 1 d . . . . .
H1 H 0.5552 0.6300 0.5569 0.042 Uiso 1 1 calc R U . . .
N2 N 0.7426(3) 0.9106(3) 1.65089(18) 0.0401(8) Uani 1 1 d . . . . .
N1 N 0.6779(3) 0.5315(2) 0.44532(18) 0.0376(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
C65 C56 1.376(7) . ?
C65 C45 1.383(7) . ?
C64 C59 1.487(8) . ?
C64 C55 1.516(7) . ?
C63 C53 1.362(9) . ?
C63 C57 1.389(8) . ?
C62 C61 1.480(10) . ?
C61 C60 1.540(10) . ?
C60 C42 1.543(8) . ?
C58 C52 1.370(6) . ?
C58 C54 1.373(7) . ?
C57 C41 1.386(6) . ?
C56 C49 1.381(7) . ?
C55 C37 1.498(7) . ?
C54 C46 1.364(7) . ?
C53 C40 1.382(7) . ?
C52 C39 1.378(6) . ?
C51 C37 1.509(6) . ?
C51 C34 1.513(6) . ?
C50 C24 1.496(6) . ?
C50 C42 1.528(6) . ?
C49 C36 1.397(6) . ?
C48 C43 1.366(7) . ?
C48 C47 1.380(6) . ?
C47 C29 1.391(5) . ?
C46 C33 1.387(6) . ?
C45 C32 1.378(6) . ?
C44 C43 1.375(7) . ?
C44 C30 1.384(6) . ?
C41 C38 1.388(6) . ?
C40 C38 1.399(5) . ?
C39 C33 1.384(5) . ?
C39 N2 1.422(5) . ?
C38 N2 1.395(5) . ?
C36 C32 1.389(5) . ?
C36 N1 1.413(5) . ?
C35 C27 1.377(5) . ?
C35 C26 1.383(5) . ?
C34 C31 1.539(5) . ?
C31 C14 1.516(5) . ?
C31 C17 1.522(5) . ?
C31 C24 1.546(5) . ?
C30 C29 1.377(6) . ?
C29 N1 1.432(5) . ?
C28 C21 1.379(5) . ?
C28 C27 1.383(6) . ?
C27 N2 1.429(4) . ?
C26 C9 1.390(5) . ?
C25 C7 1.385(5) . ?
C25 C15 1.391(5) . ?
C23 C17 1.383(5) . ?
C23 C8 1.398(5) . ?
C22 C3 1.382(5) . ?
C22 C18 1.383(5) . ?
C21 C9 1.390(5) . ?
C20 C5 1.385(5) . ?
C20 C16 1.388(5) . ?
C19 C13 1.325(5) . ?
C19 C10 1.463(5) . ?
C18 C10 1.387(5) . ?
C17 C5 1.403(5) . ?
C16 C8 1.400(5) . ?
C15 C4 1.388(5) . ?
C14 C6 1.373(5) . ?
C14 C7 1.403(5) . ?
C13 C8 1.465(5) . ?
C12 C11 1.329(5) . ?
C12 C4 1.466(5) . ?
C11 C9 1.468(5) . ?
C10 C2 1.400(5) . ?
C7 C5 1.462(5) . ?
C6 C4 1.402(5) . ?
C3 C1 1.395(5) . ?
C3 N1 1.411(4) . ?
C2 C1 1.378(5) . ?

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
C56 C65 C45 118.7(4) . . ?
C59 C64 C55 113.6(4) . . ?
C53 C63 C57 118.4(5) . . ?
C62 C61 C60 113.5(5) . . ?
C61 C60 C42 113.9(5) . . ?
C52 C58 C54 120.3(5) . . ?
C41 C57 C63 120.3(5) . . ?
C65 C56 C49 121.1(4) . . ?
C37 C55 C64 114.8(4) . . ?
C46 C54 C58 119.7(4) . . ?
C63 C53 C40 122.2(5) . . ?
C58 C52 C39 120.5(4) . . ?
C37 C51 C34 113.4(3) . . ?
C24 C50 C42 112.1(4) . . ?
C56 C49 C36 120.3(4) . . ?
C43 C48 C47 120.3(4) . . ?
C48 C47 C29 119.7(4) . . ?
C54 C46 C33 120.7(4) . . ?
C32 C45 C65 120.9(4) . . ?
C43 C44 C30 120.1(5) . . ?
C48 C43 C44 120.3(4) . . ?
C50 C42 C60 113.5(4) . . ?
C57 C41 C38 121.2(4) . . ?
C53 C40 C38 119.9(5) . . ?
C52 C39 C33 119.4(4) . . ?
C52 C39 N2 119.5(3) . . ?
C33 C39 N2 121.1(4) . . ?
C41 C38 N2 120.5(3) . . ?
C41 C38 C40 117.9(4) . . ?
N2 C38 C40 121.6(4) . . ?
C55 C37 C51 114.5(4) . . ?
C32 C36 C49 118.3(4) . . ?
C32 C36 N1 120.9(3) . . ?
C49 C36 N1 120.8(3) . . ?
C27 C35 C26 120.3(4) . . ?
C51 C34 C31 116.0(3) . . ?
C39 C33 C46 119.3(4) . . ?
C45 C32 C36 120.7(4) . . ?
C14 C31 C17 100.9(3) . . ?
C14 C31 C34 111.1(3) . . ?
C17 C31 C34 111.1(3) . . ?
C14 C31 C24 113.4(3) . . ?
C17 C31 C24 112.1(3) . . ?
C34 C31 C24 108.2(3) . . ?
C29 C30 C44 119.8(4) . . ?
C30 C29 C47 119.8(3) . . ?
C30 C29 N1 120.4(3) . . ?
C47 C29 N1 119.8(4) . . ?
C21 C28 C27 120.2(3) . . ?
C35 C27 C28 119.4(3) . . ?
C35 C27 N2 120.6(3) . . ?
C28 C27 N2 120.0(3) . . ?
C35 C26 C9 121.0(3) . . ?
C7 C25 C15 118.5(3) . . ?
C50 C24 C31 116.4(3) . . ?
C17 C23 C8 120.1(3) . . ?
C3 C22 C18 120.6(3) . . ?
C28 C21 C9 121.1(4) . . ?
C5 C20 C16 118.8(3) . . ?
C13 C19 C10 126.3(4) . . ?
C22 C18 C10 121.2(4) . . ?
C23 C17 C5 120.0(3) . . ?
C23 C17 C31 128.5(3) . . ?
C5 C17 C31 111.5(3) . . ?
C20 C16 C8 121.4(3) . . ?
C4 C15 C25 121.9(3) . . ?
C6 C14 C7 120.8(3) . . ?
C6 C14 C31 128.1(3) . . ?
C7 C14 C31 111.1(3) . . ?
C19 C13 C8 127.8(4) . . ?
C11 C12 C4 126.2(3) . . ?
C12 C11 C9 126.0(3) . . ?
C18 C10 C2 117.6(3) . . ?
C18 C10 C19 119.9(3) . . ?
C2 C10 C19 122.5(3) . . ?
C26 C9 C21 117.9(3) . . ?
C26 C9 C11 119.0(3) . . ?
C21 C9 C11 123.1(3) . . ?
C23 C8 C16 119.0(3) . . ?
C23 C8 C13 117.8(3) . . ?
C16 C8 C13 123.1(3) . . ?
C25 C7 C14 120.2(3) . . ?
C25 C7 C5 131.0(3) . . ?
C14 C7 C5 108.7(3) . . ?
C14 C6 C4 119.7(3) . . ?
C20 C5 C17 120.7(3) . . ?
C20 C5 C7 131.4(3) . . ?
C17 C5 C7 107.8(3) . . ?
C15 C4 C6 118.9(3) . . ?
C15 C4 C12 119.0(3) . . ?
C6 C4 C12 122.1(3) . . ?
C22 C3 C1 118.9(3) . . ?
C22 C3 N1 119.8(3) . . ?
C1 C3 N1 121.2(3) . . ?
C1 C2 C10 121.5(3) . . ?
C2 C1 C3 120.1(3) . . ?
C38 N2 C39 123.5(3) . . ?
C38 N2 C27 120.5(3) . . ?
C39 N2 C27 116.0(3) . . ?
C3 N1 C36 122.2(3) . . ?
C3 N1 C29 118.4(3) . . ?
C36 N1 C29 119.2(3) . . ?

_refine_diff_density_max         0.415
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.081

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# 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 1561791'
_audit_update_record             
;
2017-07-12 deposited with the CCDC.
2018-01-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H50 S2'
_chemical_formula_sum            'C45 H50 S2'
_chemical_formula_weight         654.97

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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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                   18.5324(13)
_cell_length_b                   7.4286(5)
_cell_length_c                   27.642(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.721(7)
_cell_angle_gamma                90
_cell_volume                     3712.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    10494
_cell_measurement_theta_min      4.8360
_cell_measurement_theta_max      66.9310

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear intense colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_F_000             1408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.5506
_exptl_crystal_size_mid          0.4232
_exptl_crystal_size_min          0.1314
_exptl_absorpt_coefficient_mu    1.511
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.537
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

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

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4685
_diffrn_reflns_number            27659
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.229
_diffrn_reflns_theta_max         67.030
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.9930
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             6582
_reflns_number_gt                5821
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXLe  (Sheldrick, 2011)'
_computing_publication_material  'SHELXLe  (Sheldrick, 2011)'

_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     
'w=1/[σ²(Fo²)+(0.0594P)²+1.5837P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6582
_refine_ls_number_parameters     428
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1080
_refine_ls_wR_factor_gt          0.1022
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.002
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.75634(2) 0.66262(6) 0.72806(2) 0.02860(12) Uani 1 1 d . . . . .
C1 C -0.42472(8) 0.2925(2) 0.53140(6) 0.0246(3) Uani 1 1 d . . . . .
H1 H -0.4637 0.2777 0.5472 0.029 Uiso 1 1 calc R U . . .
C2 C 0.04269(8) 0.47570(19) 0.61899(5) 0.0195(3) Uani 1 1 d . . . . .
S2 S -0.52232(2) 0.23015(6) 0.44080(2) 0.03026(12) Uani 1 1 d . . . . .
C3 C 1.08290(9) 0.6398(3) 0.87896(6) 0.0333(4) Uani 1 1 d . . . . .
H3A H 1.0680 0.5610 0.9030 0.040 Uiso 1 1 calc R U . . .
H3B H 1.0858 0.7614 0.8921 0.040 Uiso 1 1 calc R U . . .
C4 C 0.61324(9) 0.6410(2) 0.68591(6) 0.0268(3) Uani 1 1 d . . . . .
H4 H 0.6308 0.6390 0.6569 0.032 Uiso 1 1 calc R U . . .
C5 C 0.66300(8) 0.6530(2) 0.73163(6) 0.0234(3) Uani 1 1 d . . . . .
C6 C 0.28560(8) 0.6192(2) 0.70005(6) 0.0222(3) Uani 1 1 d . . . . .
C7 C 0.13249(8) 0.5999(2) 0.68211(5) 0.0200(3) Uani 1 1 d . . . . .
C8 C -0.08834(8) 0.4792(2) 0.61314(6) 0.0223(3) Uani 1 1 d . . . . .
C9 C 0.05312(8) 0.5707(2) 0.66369(5) 0.0205(3) Uani 1 1 d . . . . .
C10 C 1.02477(8) 0.6333(2) 0.83081(6) 0.0271(3) Uani 1 1 d . . . . .
H10A H 1.0287 0.5188 0.8147 0.032 Uiso 1 1 calc R U . . .
H10B H 1.0353 0.7274 0.8091 0.032 Uiso 1 1 calc R U . . .
C11 C 0.17018(8) 0.51661(19) 0.64959(5) 0.0197(3) Uani 1 1 d . . . . .
C12 C -0.16139(8) 0.4319(2) 0.58714(6) 0.0241(3) Uani 1 1 d . . . . .
C13 C 0.36500(8) 0.6259(2) 0.71064(6) 0.0240(3) Uani 1 1 d . . . . .
C14 C 1.15872(9) 0.5834(3) 0.87221(8) 0.0429(5) Uani 1 1 d . . . . .
H14A H 1.1731 0.6590 0.8478 0.064 Uiso 1 1 calc R U . . .
H14B H 1.1570 0.4604 0.8614 0.064 Uiso 1 1 calc R U . . .
H14C H 1.1940 0.5950 0.9032 0.064 Uiso 1 1 calc R U . . .
C15 C 0.63555(9) 0.6572(2) 0.77436(6) 0.0274(3) Uani 1 1 d . . . . .
H15 H 0.6681 0.6653 0.8051 0.033 Uiso 1 1 calc R U . . .
C16 C -0.30779(9) 0.3359(2) 0.48483(6) 0.0272(3) Uani 1 1 d . . . . .
H16 H -0.2687 0.3491 0.4690 0.033 Uiso 1 1 calc R U . . .
C17 C -0.37747(9) 0.3005(2) 0.45731(6) 0.0274(3) Uani 1 1 d . . . . .
H17 H -0.3852 0.2916 0.4230 0.033 Uiso 1 1 calc R U . . .
C18 C 0.11845(11) 0.7137(2) 0.55295(7) 0.0367(4) Uani 1 1 d . . . . .
H18A H 0.1207 0.7513 0.5201 0.055 Uiso 1 1 calc R U . . .
H18B H 0.1592 0.7651 0.5765 0.055 Uiso 1 1 calc R U . . .
H18C H 0.0728 0.7536 0.5603 0.055 Uiso 1 1 calc R U . . .
C19 C -0.58792(8) 0.2134(2) 0.47974(6) 0.0248(3) Uani 1 1 d . . . . .
H19A H -0.5743 0.1169 0.5037 0.030 Uiso 1 1 calc R U . . .
H19B H -0.5898 0.3252 0.4976 0.030 Uiso 1 1 calc R U . . .
C20 C 0.11486(11) 0.1171(2) 0.64800(7) 0.0373(4) Uani 1 1 d . . . . .
H20A H 0.1240 -0.0082 0.6433 0.056 Uiso 1 1 calc R U . . .
H20B H 0.0649 0.1327 0.6515 0.056 Uiso 1 1 calc R U . . .
H20C H 0.1484 0.1598 0.6773 0.056 Uiso 1 1 calc R U . . .
C21 C -0.93354(10) 0.0441(3) 0.43071(9) 0.0478(5) Uani 1 1 d . . . . .
H21A H -0.9259 -0.0684 0.4155 0.072 Uiso 1 1 calc R U . . .
H21B H -0.9503 0.1327 0.4054 0.072 Uiso 1 1 calc R U . . .
H21C H -0.9701 0.0289 0.4501 0.072 Uiso 1 1 calc R U . . .
C22 C -0.86155(10) 0.1058(3) 0.46390(8) 0.0386(4) Uani 1 1 d . . . . .
H22A H -0.8496 0.0272 0.4926 0.046 Uiso 1 1 calc R U . . .
H22B H -0.8681 0.2264 0.4757 0.046 Uiso 1 1 calc R U . . .
C23 C 0.56000(9) 0.6497(2) 0.77163(6) 0.0276(3) Uani 1 1 d . . . . .
H23 H 0.5424 0.6534 0.8006 0.033 Uiso 1 1 calc R U . . .
C24 C 0.80993(8) 0.6614(2) 0.79087(6) 0.0254(3) Uani 1 1 d . . . . .
H24A H 0.8004 0.7694 0.8082 0.031 Uiso 1 1 calc R U . . .
H24B H 0.7976 0.5573 0.8086 0.031 Uiso 1 1 calc R U . . .
C25 C 0.17057(8) 0.6961(2) 0.72280(6) 0.0242(3) Uani 1 1 d . . . . .
H25 H 0.1452 0.7528 0.7441 0.029 Uiso 1 1 calc R U . . .
C26 C -0.00685(8) 0.6198(2) 0.68326(6) 0.0255(3) Uani 1 1 d . . . . .
H26 H 0.0002 0.6837 0.7129 0.031 Uiso 1 1 calc R U . . .
C27 C 0.51010(8) 0.6366(2) 0.72598(6) 0.0233(3) Uani 1 1 d . . . . .
C28 C -0.07724(8) 0.5725(2) 0.65810(6) 0.0260(3) Uani 1 1 d . . . . .
H28 H -0.1177 0.6031 0.6712 0.031 Uiso 1 1 calc R U . . .
C29 C -0.72431(8) 0.1538(2) 0.47284(6) 0.0263(3) Uani 1 1 d . . . . .
H29A H -0.7299 0.2655 0.4898 0.032 Uiso 1 1 calc R U . . .
H29B H -0.7113 0.0602 0.4977 0.032 Uiso 1 1 calc R U . . .
C30 C -0.79739(9) 0.1063(2) 0.43810(6) 0.0281(3) Uani 1 1 d . . . . .
H30A H -0.8074 0.1925 0.4111 0.034 Uiso 1 1 calc R U . . .
H30B H -0.7933 -0.0118 0.4240 0.034 Uiso 1 1 calc R U . . .
C31 C -0.22267(8) 0.3937(2) 0.56464(6) 0.0251(3) Uani 1 1 d . . . . .
C32 C 0.12648(9) 0.2228(2) 0.60355(6) 0.0251(3) Uani 1 1 d . . . . .
H32A H 0.0922 0.1780 0.5743 0.030 Uiso 1 1 calc R U . . .
H32B H 0.1761 0.1991 0.5992 0.030 Uiso 1 1 calc R U . . .
C33 C 0.12279(8) 0.5103(2) 0.55619(6) 0.0253(3) Uani 1 1 d . . . . .
H33A H 0.1696 0.4725 0.5492 0.030 Uiso 1 1 calc R U . . .
H33B H 0.0837 0.4606 0.5305 0.030 Uiso 1 1 calc R U . . .
C34 C 0.24681(8) 0.7063(2) 0.73124(6) 0.0250(3) Uani 1 1 d . . . . .
H34 H 0.2727 0.7722 0.7581 0.030 Uiso 1 1 calc R U . . .
C35 C -0.35439(9) 0.3295(2) 0.55900(6) 0.0251(3) Uani 1 1 d . . . . .
H35 H -0.3468 0.3390 0.5933 0.030 Uiso 1 1 calc R U . . .
C36 C 0.43123(8) 0.6301(2) 0.72045(6) 0.0245(3) Uani 1 1 d . . . . .
C37 C 0.24652(8) 0.5250(2) 0.65852(6) 0.0219(3) Uani 1 1 d . . . . .
H37 H 0.2717 0.4687 0.6371 0.026 Uiso 1 1 calc R U . . .
C38 C -0.66241(8) 0.1746(2) 0.44546(6) 0.0261(3) Uani 1 1 d . . . . .
H38A H -0.6746 0.2719 0.4217 0.031 Uiso 1 1 calc R U . . .
H38B H -0.6586 0.0649 0.4271 0.031 Uiso 1 1 calc R U . . .
C39 C -0.29498(8) 0.3525(2) 0.53645(6) 0.0234(3) Uani 1 1 d . . . . .
C40 C -0.43695(8) 0.2777(2) 0.48026(6) 0.0231(3) Uani 1 1 d . . . . .
C41 C 0.53812(9) 0.6322(2) 0.68339(6) 0.0271(3) Uani 1 1 d . . . . .
H41 H 0.5057 0.6231 0.6526 0.032 Uiso 1 1 calc R U . . .
C42 C -0.02737(8) 0.4323(2) 0.59332(5) 0.0207(3) Uani 1 1 d . . . . .
H42 H -0.0343 0.3725 0.5631 0.025 Uiso 1 1 calc R U . . .
C43 C 0.94557(8) 0.6561(2) 0.83689(6) 0.0257(3) Uani 1 1 d . . . . .
H43A H 0.9337 0.5596 0.8575 0.031 Uiso 1 1 calc R U . . .
H43B H 0.9413 0.7692 0.8536 0.031 Uiso 1 1 calc R U . . .
C44 C 0.89086(8) 0.6540(2) 0.78717(6) 0.0248(3) Uani 1 1 d . . . . .
H44A H 0.8986 0.5454 0.7695 0.030 Uiso 1 1 calc R U . . .
H44B H 0.9010 0.7560 0.7678 0.030 Uiso 1 1 calc R U . . .
C45 C 0.11625(8) 0.4290(2) 0.60630(5) 0.0201(3) 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
S1 C5 1.7556(15) . ?
S1 C24 1.8006(16) . ?
C1 C35 1.385(2) . ?
C1 C40 1.386(2) . ?
C2 C42 1.374(2) . ?
C2 C9 1.399(2) . ?
C2 C45 1.521(2) . ?
S2 C40 1.7486(15) . ?
S2 C19 1.7969(16) . ?
C3 C10 1.517(2) . ?
C3 C14 1.517(3) . ?
C4 C41 1.380(2) . ?
C4 C5 1.394(2) . ?
C5 C15 1.385(2) . ?
C6 C34 1.397(2) . ?
C6 C37 1.402(2) . ?
C6 C13 1.437(2) . ?
C7 C25 1.387(2) . ?
C7 C11 1.398(2) . ?
C7 C9 1.463(2) . ?
C8 C28 1.398(2) . ?
C8 C42 1.404(2) . ?
C8 C12 1.430(2) . ?
C9 C26 1.388(2) . ?
C10 C43 1.523(2) . ?
C11 C37 1.383(2) . ?
C11 C45 1.5258(19) . ?
C12 C31 1.203(2) . ?
C13 C36 1.198(2) . ?
C15 C23 1.387(2) . ?
C16 C17 1.372(2) . ?
C16 C39 1.399(2) . ?
C17 C40 1.398(2) . ?
C18 C33 1.514(2) . ?
C19 C38 1.520(2) . ?
C20 C32 1.513(2) . ?
C21 C22 1.514(3) . ?
C22 C30 1.515(3) . ?
C23 C27 1.394(2) . ?
C24 C44 1.527(2) . ?
C25 C34 1.382(2) . ?
C26 C28 1.382(2) . ?
C27 C41 1.388(2) . ?
C27 C36 1.437(2) . ?
C29 C38 1.515(2) . ?
C29 C30 1.519(2) . ?
C31 C39 1.427(2) . ?
C32 C45 1.547(2) . ?
C33 C45 1.540(2) . ?
C35 C39 1.390(2) . ?
C43 C44 1.518(2) . ?

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
C5 S1 C24 106.65(7) . . ?
C35 C1 C40 120.01(15) . . ?
C42 C2 C9 120.37(13) . . ?
C42 C2 C45 128.36(13) . . ?
C9 C2 C45 111.25(12) . . ?
C40 S2 C19 106.19(7) . . ?
C10 C3 C14 112.42(15) . . ?
C41 C4 C5 120.51(15) . . ?
C15 C5 C4 118.72(14) . . ?
C15 C5 S1 126.76(12) . . ?
C4 C5 S1 114.52(12) . . ?
C34 C6 C37 119.54(14) . . ?
C34 C6 C13 120.09(14) . . ?
C37 C6 C13 120.37(14) . . ?
C25 C7 C11 120.81(13) . . ?
C25 C7 C9 130.67(14) . . ?
C11 C7 C9 108.47(12) . . ?
C28 C8 C42 119.77(13) . . ?
C28 C8 C12 120.42(14) . . ?
C42 C8 C12 119.82(14) . . ?
C26 C9 C2 120.69(13) . . ?
C26 C9 C7 130.94(14) . . ?
C2 C9 C7 108.37(13) . . ?
C3 C10 C43 114.52(14) . . ?
C37 C11 C7 120.10(13) . . ?
C37 C11 C45 128.82(13) . . ?
C7 C11 C45 111.06(12) . . ?
C31 C12 C8 178.98(17) . . ?
C36 C13 C6 178.63(17) . . ?
C5 C15 C23 120.58(14) . . ?
C17 C16 C39 120.66(15) . . ?
C16 C17 C40 120.75(15) . . ?
C38 C19 S2 106.33(11) . . ?
C21 C22 C30 113.17(17) . . ?
C15 C23 C27 120.85(15) . . ?
C44 C24 S1 106.08(11) . . ?
C34 C25 C7 118.93(14) . . ?
C28 C26 C9 119.03(14) . . ?
C41 C27 C23 118.16(14) . . ?
C41 C27 C36 118.10(14) . . ?
C23 C27 C36 123.73(15) . . ?
C26 C28 C8 120.74(14) . . ?
C38 C29 C30 112.06(14) . . ?
C22 C30 C29 112.69(15) . . ?
C12 C31 C39 177.84(17) . . ?
C20 C32 C45 115.64(14) . . ?
C18 C33 C45 115.53(13) . . ?
C25 C34 C6 121.07(14) . . ?
C1 C35 C39 121.32(15) . . ?
C13 C36 C27 173.19(17) . . ?
C11 C37 C6 119.50(14) . . ?
C29 C38 C19 113.05(13) . . ?
C35 C39 C16 118.23(14) . . ?
C35 C39 C31 121.54(15) . . ?
C16 C39 C31 120.23(14) . . ?
C1 C40 C17 119.03(14) . . ?
C1 C40 S2 125.07(12) . . ?
C17 C40 S2 115.90(12) . . ?
C4 C41 C27 121.17(14) . . ?
C2 C42 C8 119.38(14) . . ?
C44 C43 C10 111.52(13) . . ?
C43 C44 C24 114.16(13) . . ?
C2 C45 C11 100.80(11) . . ?
C2 C45 C33 111.71(12) . . ?
C11 C45 C33 111.72(12) . . ?
C2 C45 C32 111.29(12) . . ?
C11 C45 C32 113.25(12) . . ?
C33 C45 C32 108.03(12) . . ?

_refine_diff_density_max         0.258
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.050

_shelxl_version_number           2013-4

