# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_car13cult

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H23 N'
_chemical_formula_weight         421.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.7827(12)
_cell_length_b                   12.9142(10)
_cell_length_c                   16.2498(11)
_cell_angle_alpha                92.293(6)
_cell_angle_beta                 107.582(7)
_cell_angle_gamma                112.892(8)
_cell_volume                     2317.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3793
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      71.53

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13991
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_sigmaI/netI    0.0743
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.90
_diffrn_reflns_theta_max         67.50
_reflns_number_total             8118
_reflns_number_gt                4914
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0150P)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         8118
_refine_ls_number_parameters     595
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.0817
_refine_ls_wR_factor_gt          0.0765
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_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
N1 N 0.40425(14) 0.09445(12) 0.30379(10) 0.0336(4) Uani 1 1 d . . .
C1 C 0.32244(17) 0.00853(15) 0.33455(12) 0.0322(4) Uani 1 1 d . . .
C2 C 0.25393(17) 0.03592(15) 0.37325(12) 0.0328(4) Uani 1 1 d . . .
C11 C 0.32304(17) -0.10544(15) 0.32054(12) 0.0325(4) Uani 1 1 d . . .
C12 C 0.43015(18) -0.11408(16) 0.32617(13) 0.0391(5) Uani 1 1 d . . .
H12A H 0.5033 -0.0468 0.3412 0.047 Uiso 1 1 calc R . .
C13 C 0.4311(2) -0.21947(18) 0.31009(14) 0.0456(5) Uani 1 1 d . . .
H13A H 0.5051 -0.2245 0.3156 0.055 Uiso 1 1 calc R . .
C14 C 0.3243(2) -0.31799(17) 0.28587(14) 0.0461(5) Uani 1 1 d . . .
H14A H 0.3250 -0.3904 0.2744 0.055 Uiso 1 1 calc R . .
C15 C 0.2173(2) -0.31097(16) 0.27841(13) 0.0441(5) Uani 1 1 d . . .
H15A H 0.1440 -0.3785 0.2616 0.053 Uiso 1 1 calc R . .
C16 C 0.21632(18) -0.20505(15) 0.29549(12) 0.0375(5) Uani 1 1 d . . .
H16A H 0.1421 -0.2006 0.2900 0.045 Uiso 1 1 calc R . .
C21 C 0.19608(17) -0.03671(15) 0.43086(12) 0.0335(4) Uani 1 1 d . . .
C22 C 0.26080(19) -0.08169(16) 0.49299(13) 0.0396(5) Uani 1 1 d . . .
H22A H 0.3407 -0.0690 0.4969 0.048 Uiso 1 1 calc R . .
C23 C 0.2094(2) -0.14442(17) 0.54863(14) 0.0470(5) Uani 1 1 d . . .
H23A H 0.2545 -0.1736 0.5912 0.056 Uiso 1 1 calc R . .
C24 C 0.0930(2) -0.16479(17) 0.54251(14) 0.0462(5) Uani 1 1 d . . .
H24A H 0.0577 -0.2085 0.5805 0.055 Uiso 1 1 calc R . .
C25 C 0.02798(19) -0.12186(16) 0.48137(14) 0.0425(5) Uani 1 1 d . . .
H25A H -0.0525 -0.1364 0.4768 0.051 Uiso 1 1 calc R . .
C26 C 0.07986(18) -0.05717(16) 0.42622(13) 0.0378(5) Uani 1 1 d . . .
H26A H 0.0349 -0.0266 0.3848 0.045 Uiso 1 1 calc R . .
C31 C 0.23747(17) 0.14313(15) 0.36400(13) 0.0340(4) Uani 1 1 d . . .
C32 C 0.24573(18) 0.21181(16) 0.43666(14) 0.0419(5) Uani 1 1 d . . .
H32A H 0.2637 0.1907 0.4929 0.050 Uiso 1 1 calc R . .
C33 C 0.2277(2) 0.31121(17) 0.42679(15) 0.0502(6) Uani 1 1 d . . .
H33A H 0.2340 0.3578 0.4764 0.060 Uiso 1 1 calc R . .
C34 C 0.20091(19) 0.34187(17) 0.34598(16) 0.0491(6) Uani 1 1 d . . .
H34A H 0.1890 0.4097 0.3397 0.059 Uiso 1 1 calc R . .
C35 C 0.19125(19) 0.27439(17) 0.27371(15) 0.0455(5) Uani 1 1 d . . .
H35A H 0.1727 0.2958 0.2177 0.055 Uiso 1 1 calc R . .
C36 C 0.20848(18) 0.17545(16) 0.28264(13) 0.0397(5) Uani 1 1 d . . .
H36A H 0.2003 0.1289 0.2323 0.048 Uiso 1 1 calc R . .
C41 C 0.50267(17) 0.19464(14) 0.35698(12) 0.0326(4) Uani 1 1 d . . .
C42 C 0.53636(18) 0.23458(16) 0.44595(13) 0.0383(5) Uani 1 1 d . . .
H42A H 0.4903 0.1951 0.4802 0.046 Uiso 1 1 calc R . .
C43 C 0.64110(19) 0.33551(17) 0.48248(14) 0.0445(5) Uani 1 1 d . . .
H43A H 0.6671 0.3654 0.5431 0.053 Uiso 1 1 calc R . .
C44 C 0.70799(19) 0.39312(16) 0.43275(14) 0.0426(5) Uani 1 1 d . . .
H44A H 0.7789 0.4616 0.4599 0.051 Uiso 1 1 calc R . .
C45 C 0.67395(17) 0.35327(15) 0.34464(13) 0.0375(5) Uani 1 1 d . . .
H45A H 0.7200 0.3941 0.3108 0.045 Uiso 1 1 calc R . .
C46 C 0.57041(17) 0.25168(15) 0.30596(12) 0.0325(4) Uani 1 1 d . . .
C47 C 0.51195(17) 0.18505(15) 0.21812(13) 0.0326(4) Uani 1 1 d . . .
C48 C 0.53560(19) 0.19878(16) 0.14046(13) 0.0395(5) Uani 1 1 d . . .
H48A H 0.6026 0.2638 0.1382 0.047 Uiso 1 1 calc R . .
C49 C 0.45987(19) 0.11609(17) 0.06612(13) 0.0440(5) Uani 1 1 d . . .
H49A H 0.4761 0.1242 0.0128 0.053 Uiso 1 1 calc R . .
C50 C 0.3601(2) 0.02113(16) 0.06859(13) 0.0432(5) Uani 1 1 d . . .
H50A H 0.3089 -0.0339 0.0166 0.052 Uiso 1 1 calc R . .
C51 C 0.33426(18) 0.00546(16) 0.14541(13) 0.0389(5) Uani 1 1 d . . .
H51A H 0.2666 -0.0593 0.1471 0.047 Uiso 1 1 calc R . .
C52 C 0.41124(17) 0.08817(15) 0.21967(13) 0.0338(4) Uani 1 1 d . . .
N1A N 0.80762(14) 0.57954(12) 0.14993(10) 0.0354(4) Uani 1 1 d . . .
C1A C 0.79862(18) 0.68618(15) 0.14007(13) 0.0355(5) Uani 1 1 d . . .
C2A C 0.73703(17) 0.71865(15) 0.18151(12) 0.0340(4) Uani 1 1 d . . .
C11A C 0.86080(17) 0.74892(15) 0.08068(12) 0.0351(4) Uani 1 1 d . . .
C12A C 0.8087(2) 0.80492(16) 0.02084(13) 0.0437(5) Uani 1 1 d . . .
H12B H 0.7349 0.8073 0.0196 0.052 Uiso 1 1 calc R . .
C13A C 0.8644(2) 0.85679(19) -0.03644(15) 0.0552(6) Uani 1 1 d . . .
H13B H 0.8291 0.8956 -0.0764 0.066 Uiso 1 1 calc R . .
C14A C 0.9692(2) 0.85302(19) -0.03639(15) 0.0557(6) Uani 1 1 d . . .
H14B H 1.0068 0.8895 -0.0760 0.067 Uiso 1 1 calc R . .
C15A C 1.0211(2) 0.79657(19) 0.02079(15) 0.0508(6) Uani 1 1 d . . .
H15B H 1.0937 0.7930 0.0201 0.061 Uiso 1 1 calc R . .
C16A C 0.96691(19) 0.74473(16) 0.07966(14) 0.0424(5) Uani 1 1 d . . .
H16B H 1.0030 0.7062 0.1194 0.051 Uiso 1 1 calc R . .
C21A C 0.74502(18) 0.83785(15) 0.18986(12) 0.0341(4) Uani 1 1 d . . .
C22A C 0.64120(18) 0.85470(15) 0.17809(13) 0.0372(5) Uani 1 1 d . . .
H22B H 0.5656 0.7904 0.1638 0.045 Uiso 1 1 calc R . .
C23A C 0.64574(19) 0.96367(16) 0.18681(14) 0.0437(5) Uani 1 1 d . . .
H23B H 0.5735 0.9738 0.1770 0.052 Uiso 1 1 calc R . .
C24A C 0.7555(2) 1.05732(16) 0.20984(14) 0.0475(6) Uani 1 1 d . . .
H24B H 0.7589 1.1321 0.2165 0.057 Uiso 1 1 calc R . .
C25A C 0.8601(2) 1.04301(16) 0.22316(14) 0.0460(5) Uani 1 1 d . . .
H25B H 0.9356 1.1079 0.2391 0.055 Uiso 1 1 calc R . .
C26A C 0.85583(18) 0.93382(16) 0.21339(13) 0.0400(5) Uani 1 1 d . . .
H26B H 0.9284 0.9243 0.2227 0.048 Uiso 1 1 calc R . .
C31A C 0.65508(18) 0.63630(15) 0.22096(13) 0.0365(5) Uani 1 1 d . . .
C32A C 0.65788(19) 0.66576(16) 0.30482(13) 0.0406(5) Uani 1 1 d . . .
H32B H 0.7159 0.7382 0.3390 0.049 Uiso 1 1 calc R . .
C33A C 0.57760(19) 0.59151(18) 0.33985(15) 0.0479(5) Uani 1 1 d . . .
H33B H 0.5813 0.6131 0.3976 0.057 Uiso 1 1 calc R . .
C34A C 0.4924(2) 0.48627(18) 0.29075(16) 0.0506(6) Uani 1 1 d . . .
H34B H 0.4376 0.4351 0.3146 0.061 Uiso 1 1 calc R . .
C35A C 0.48764(19) 0.45603(17) 0.20703(15) 0.0484(6) Uani 1 1 d . . .
H35B H 0.4286 0.3840 0.1729 0.058 Uiso 1 1 calc R . .
C36A C 0.56804(18) 0.52974(16) 0.17223(14) 0.0415(5) Uani 1 1 d . . .
H36B H 0.5639 0.5075 0.1145 0.050 Uiso 1 1 calc R . .
C51A C 0.77291(18) 0.49305(15) 0.07983(13) 0.0349(4) Uani 1 1 d . . .
C52A C 0.70738(19) 0.48266(16) -0.00734(13) 0.0429(5) Uani 1 1 d . . .
H52A H 0.6816 0.5397 -0.0278 0.051 Uiso 1 1 calc R . .
C53A C 0.6809(2) 0.38540(17) -0.06364(14) 0.0470(5) Uani 1 1 d . . .
H53A H 0.6369 0.3762 -0.1242 0.056 Uiso 1 1 calc R . .
C54A C 0.7167(2) 0.30105(17) -0.03408(15) 0.0491(6) Uani 1 1 d . . .
H54A H 0.6967 0.2352 -0.0744 0.059 Uiso 1 1 calc R . .
C55A C 0.78111(19) 0.31169(16) 0.05316(14) 0.0433(5) Uani 1 1 d . . .
H55A H 0.8048 0.2534 0.0734 0.052 Uiso 1 1 calc R . .
C56A C 0.81099(17) 0.40970(15) 0.11151(13) 0.0355(5) Uani 1 1 d . . .
C57A C 0.87396(17) 0.44843(15) 0.20536(13) 0.0344(4) Uani 1 1 d . . .
C58A C 0.93356(18) 0.40484(16) 0.27155(13) 0.0403(5) Uani 1 1 d . . .
H58A H 0.9378 0.3345 0.2586 0.048 Uiso 1 1 calc R . .
C59A C 0.98630(19) 0.46551(16) 0.35611(14) 0.0435(5) Uani 1 1 d . . .
H59A H 1.0257 0.4358 0.4019 0.052 Uiso 1 1 calc R . .
C60A C 0.98256(18) 0.56973(16) 0.37534(14) 0.0405(5) Uani 1 1 d . . .
H60A H 1.0217 0.6108 0.4339 0.049 Uiso 1 1 calc R . .
C61A C 0.92338(17) 0.61496(15) 0.31137(13) 0.0372(5) Uani 1 1 d . . .
H61A H 0.9193 0.6852 0.3251 0.045 Uiso 1 1 calc R . .
C62A C 0.87005(17) 0.55357(15) 0.22611(12) 0.0317(4) 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
N1 C52 1.398(2) . ?
N1 C41 1.411(2) . ?
N1 C1 1.426(2) . ?
C1 C2 1.358(3) . ?
C1 C11 1.484(2) . ?
C2 C31 1.486(2) . ?
C2 C21 1.501(3) . ?
C11 C16 1.392(3) . ?
C11 C12 1.393(3) . ?
C12 C13 1.381(3) . ?
C13 C14 1.387(3) . ?
C14 C15 1.375(3) . ?
C15 C16 1.390(3) . ?
C21 C26 1.381(3) . ?
C21 C22 1.399(2) . ?
C22 C23 1.381(3) . ?
C23 C24 1.378(3) . ?
C24 C25 1.374(3) . ?
C25 C26 1.389(3) . ?
C31 C36 1.389(3) . ?
C31 C32 1.400(3) . ?
C32 C33 1.397(3) . ?
C33 C34 1.369(3) . ?
C34 C35 1.379(3) . ?
C35 C36 1.384(3) . ?
C41 C42 1.390(3) . ?
C41 C46 1.402(3) . ?
C42 C43 1.394(3) . ?
C43 C44 1.381(3) . ?
C44 C45 1.376(3) . ?
C45 C46 1.396(3) . ?
C46 C47 1.447(3) . ?
C47 C48 1.386(3) . ?
C47 C52 1.411(3) . ?
C48 C49 1.387(3) . ?
C49 C50 1.396(3) . ?
C50 C51 1.388(3) . ?
C51 C52 1.388(3) . ?
N1A C62A 1.388(2) . ?
N1A C51A 1.396(2) . ?
N1A C1A 1.437(2) . ?
C1A C2A 1.343(3) . ?
C1A C11A 1.498(3) . ?
C2A C31A 1.494(3) . ?
C2A C21A 1.500(2) . ?
C11A C16A 1.383(3) . ?
C11A C12A 1.397(3) . ?
C12A C13A 1.379(3) . ?
C13A C14A 1.359(3) . ?
C14A C15A 1.376(3) . ?
C15A C16A 1.391(3) . ?
C21A C22A 1.386(3) . ?
C21A C26A 1.399(3) . ?
C22A C23A 1.385(3) . ?
C23A C24A 1.378(3) . ?
C24A C25A 1.375(3) . ?
C25A C26A 1.390(3) . ?
C31A C32A 1.386(3) . ?
C31A C36A 1.396(3) . ?
C32A C33A 1.388(3) . ?
C33A C34A 1.381(3) . ?
C34A C35A 1.377(3) . ?
C35A C36A 1.384(3) . ?
C51A C52A 1.381(3) . ?
C51A C56A 1.400(3) . ?
C52A C53A 1.385(3) . ?
C53A C54A 1.387(3) . ?
C54A C55A 1.378(3) . ?
C55A C56A 1.399(3) . ?
C56A C57A 1.452(3) . ?
C57A C58A 1.393(3) . ?
C57A C62A 1.409(2) . ?
C58A C59A 1.378(3) . ?
C59A C60A 1.392(3) . ?
C60A C61A 1.382(3) . ?
C61A C62A 1.391(3) . ?

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
C52 N1 C41 108.01(16) . . ?
C52 N1 C1 126.52(15) . . ?
C41 N1 C1 125.02(16) . . ?
C2 C1 N1 119.58(16) . . ?
C2 C1 C11 126.36(17) . . ?
N1 C1 C11 114.05(17) . . ?
C1 C2 C31 121.28(17) . . ?
C1 C2 C21 122.18(16) . . ?
C31 C2 C21 116.47(16) . . ?
C16 C11 C12 118.55(17) . . ?
C16 C11 C1 121.19(18) . . ?
C12 C11 C1 120.11(17) . . ?
C13 C12 C11 120.70(19) . . ?
C12 C13 C14 120.1(2) . . ?
C15 C14 C13 120.05(19) . . ?
C14 C15 C16 120.0(2) . . ?
C15 C16 C11 120.6(2) . . ?
C26 C21 C22 118.48(19) . . ?
C26 C21 C2 121.01(17) . . ?
C22 C21 C2 120.46(18) . . ?
C23 C22 C21 120.5(2) . . ?
C24 C23 C22 120.2(2) . . ?
C25 C24 C23 120.0(2) . . ?
C24 C25 C26 120.1(2) . . ?
C21 C26 C25 120.77(19) . . ?
C36 C31 C32 118.17(18) . . ?
C36 C31 C2 121.02(17) . . ?
C32 C31 C2 120.76(18) . . ?
C33 C32 C31 120.2(2) . . ?
C34 C33 C32 120.4(2) . . ?
C33 C34 C35 120.04(19) . . ?
C34 C35 C36 120.1(2) . . ?
C35 C36 C31 121.1(2) . . ?
C42 C41 C46 122.20(18) . . ?
C42 C41 N1 129.02(18) . . ?
C46 C41 N1 108.75(16) . . ?
C41 C42 C43 116.7(2) . . ?
C44 C43 C42 121.7(2) . . ?
C45 C44 C43 121.34(19) . . ?
C44 C45 C46 118.64(19) . . ?
C45 C46 C41 119.44(18) . . ?
C45 C46 C47 133.17(19) . . ?
C41 C46 C47 107.39(16) . . ?
C48 C47 C52 119.49(18) . . ?
C48 C47 C46 133.78(18) . . ?
C52 C47 C46 106.73(17) . . ?
C47 C48 C49 118.96(19) . . ?
C48 C49 C50 120.8(2) . . ?
C51 C50 C49 121.35(19) . . ?
C50 C51 C52 117.36(19) . . ?
C51 C52 N1 128.89(18) . . ?
C51 C52 C47 121.99(19) . . ?
N1 C52 C47 109.11(16) . . ?
C62A N1A C51A 108.67(15) . . ?
C62A N1A C1A 126.38(15) . . ?
C51A N1A C1A 124.02(16) . . ?
C2A C1A N1A 119.54(18) . . ?
C2A C1A C11A 127.12(17) . . ?
N1A C1A C11A 113.33(16) . . ?
C1A C2A C31A 121.18(17) . . ?
C1A C2A C21A 122.37(18) . . ?
C31A C2A C21A 116.44(17) . . ?
C16A C11A C12A 118.7(2) . . ?
C16A C11A C1A 120.04(18) . . ?
C12A C11A C1A 121.07(18) . . ?
C13A C12A C11A 120.0(2) . . ?
C14A C13A C12A 120.8(2) . . ?
C13A C14A C15A 120.3(2) . . ?
C14A C15A C16A 119.7(2) . . ?
C11A C16A C15A 120.4(2) . . ?
C22A C21A C26A 118.40(17) . . ?
C22A C21A C2A 119.71(17) . . ?
C26A C21A C2A 121.82(18) . . ?
C23A C22A C21A 121.16(19) . . ?
C24A C23A C22A 119.7(2) . . ?
C25A C24A C23A 120.28(18) . . ?
C24A C25A C26A 120.2(2) . . ?
C25A C26A C21A 120.21(19) . . ?
C32A C31A C36A 117.9(2) . . ?
C32A C31A C2A 121.22(18) . . ?
C36A C31A C2A 120.76(19) . . ?
C31A C32A C33A 121.3(2) . . ?
C34A C33A C32A 120.0(2) . . ?
C35A C34A C33A 119.5(2) . . ?
C34A C35A C36A 120.5(2) . . ?
C35A C36A C31A 120.8(2) . . ?
C52A C51A N1A 128.51(17) . . ?
C52A C51A C56A 122.45(17) . . ?
N1A C51A C56A 108.98(16) . . ?
C51A C52A C53A 117.01(18) . . ?
C52A C53A C54A 121.8(2) . . ?
C55A C54A C53A 120.72(18) . . ?
C54A C55A C56A 118.88(18) . . ?
C55A C56A C51A 119.09(18) . . ?
C55A C56A C57A 134.10(18) . . ?
C51A C56A C57A 106.78(15) . . ?
C58A C57A C62A 119.44(18) . . ?
C58A C57A C56A 133.81(17) . . ?
C62A C57A C56A 106.73(15) . . ?
C59A C58A C57A 118.90(18) . . ?
C58A C59A C60A 120.92(19) . . ?
C61A C60A C59A 121.65(19) . . ?
C60A C61A C62A 117.34(17) . . ?
N1A C62A C61A 129.46(17) . . ?
N1A C62A C57A 108.82(16) . . ?
C61A C62A C57A 121.72(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C52 N1 C1 C2 -127.4(2) . . . . ?
C41 N1 C1 C2 61.3(3) . . . . ?
C52 N1 C1 C11 53.1(3) . . . . ?
C41 N1 C1 C11 -118.13(19) . . . . ?
N1 C1 C2 C31 16.2(3) . . . . ?
C11 C1 C2 C31 -164.42(18) . . . . ?
N1 C1 C2 C21 -160.76(16) . . . . ?
C11 C1 C2 C21 18.6(3) . . . . ?
C2 C1 C11 C16 39.6(3) . . . . ?
N1 C1 C11 C16 -140.97(18) . . . . ?
C2 C1 C11 C12 -145.0(2) . . . . ?
N1 C1 C11 C12 34.4(3) . . . . ?
C16 C11 C12 C13 -2.1(3) . . . . ?
C1 C11 C12 C13 -177.59(19) . . . . ?
C11 C12 C13 C14 1.7(3) . . . . ?
C12 C13 C14 C15 -0.4(3) . . . . ?
C13 C14 C15 C16 -0.3(3) . . . . ?
C14 C15 C16 C11 -0.2(3) . . . . ?
C12 C11 C16 C15 1.4(3) . . . . ?
C1 C11 C16 C15 176.84(18) . . . . ?
C1 C2 C21 C26 -139.20(19) . . . . ?
C31 C2 C21 C26 43.7(3) . . . . ?
C1 C2 C21 C22 43.3(3) . . . . ?
C31 C2 C21 C22 -133.84(18) . . . . ?
C26 C21 C22 C23 -0.4(3) . . . . ?
C2 C21 C22 C23 177.18(18) . . . . ?
C21 C22 C23 C24 1.0(3) . . . . ?
C22 C23 C24 C25 -0.5(3) . . . . ?
C23 C24 C25 C26 -0.5(3) . . . . ?
C22 C21 C26 C25 -0.6(3) . . . . ?
C2 C21 C26 C25 -178.21(17) . . . . ?
C24 C25 C26 C21 1.1(3) . . . . ?
C1 C2 C31 C36 47.0(3) . . . . ?
C21 C2 C31 C36 -135.88(19) . . . . ?
C1 C2 C31 C32 -135.8(2) . . . . ?
C21 C2 C31 C32 41.4(3) . . . . ?
C36 C31 C32 C33 -1.4(3) . . . . ?
C2 C31 C32 C33 -178.72(19) . . . . ?
C31 C32 C33 C34 0.5(3) . . . . ?
C32 C33 C34 C35 0.2(3) . . . . ?
C33 C34 C35 C36 0.1(3) . . . . ?
C34 C35 C36 C31 -1.0(3) . . . . ?
C32 C31 C36 C35 1.7(3) . . . . ?
C2 C31 C36 C35 178.97(19) . . . . ?
C52 N1 C41 C42 -177.09(18) . . . . ?
C1 N1 C41 C42 -4.5(3) . . . . ?
C52 N1 C41 C46 0.7(2) . . . . ?
C1 N1 C41 C46 173.27(16) . . . . ?
C46 C41 C42 C43 0.5(3) . . . . ?
N1 C41 C42 C43 178.00(18) . . . . ?
C41 C42 C43 C44 0.1(3) . . . . ?
C42 C43 C44 C45 0.0(3) . . . . ?
C43 C44 C45 C46 -0.8(3) . . . . ?
C44 C45 C46 C41 1.5(3) . . . . ?
C44 C45 C46 C47 -177.88(19) . . . . ?
C42 C41 C46 C45 -1.3(3) . . . . ?
N1 C41 C46 C45 -179.26(16) . . . . ?
C42 C41 C46 C47 178.17(16) . . . . ?
N1 C41 C46 C47 0.2(2) . . . . ?
C45 C46 C47 C48 -1.7(4) . . . . ?
C41 C46 C47 C48 178.9(2) . . . . ?
C45 C46 C47 C52 178.4(2) . . . . ?
C41 C46 C47 C52 -1.0(2) . . . . ?
C52 C47 C48 C49 -0.5(3) . . . . ?
C46 C47 C48 C49 179.52(19) . . . . ?
C47 C48 C49 C50 1.0(3) . . . . ?
C48 C49 C50 C51 -0.8(3) . . . . ?
C49 C50 C51 C52 0.2(3) . . . . ?
C50 C51 C52 N1 178.35(18) . . . . ?
C50 C51 C52 C47 0.2(3) . . . . ?
C41 N1 C52 C51 -179.65(18) . . . . ?
C1 N1 C52 C51 7.9(3) . . . . ?
C41 N1 C52 C47 -1.3(2) . . . . ?
C1 N1 C52 C47 -173.79(17) . . . . ?
C48 C47 C52 C51 -0.1(3) . . . . ?
C46 C47 C52 C51 179.91(16) . . . . ?
C48 C47 C52 N1 -178.53(16) . . . . ?
C46 C47 C52 N1 1.4(2) . . . . ?
C62A N1A C1A C2A -67.6(3) . . . . ?
C51A N1A C1A C2A 124.7(2) . . . . ?
C62A N1A C1A C11A 113.3(2) . . . . ?
C51A N1A C1A C11A -54.3(3) . . . . ?
N1A C1A C2A C31A -13.8(3) . . . . ?
C11A C1A C2A C31A 165.07(18) . . . . ?
N1A C1A C2A C21A 166.96(17) . . . . ?
C11A C1A C2A C21A -14.1(3) . . . . ?
C2A C1A C11A C16A 145.5(2) . . . . ?
N1A C1A C11A C16A -35.6(2) . . . . ?
C2A C1A C11A C12A -39.5(3) . . . . ?
N1A C1A C11A C12A 139.42(18) . . . . ?
C16A C11A C12A C13A -1.4(3) . . . . ?
C1A C11A C12A C13A -176.46(18) . . . . ?
C11A C12A C13A C14A 0.9(3) . . . . ?
C12A C13A C14A C15A 0.3(3) . . . . ?
C13A C14A C15A C16A -1.0(3) . . . . ?
C12A C11A C16A C15A 0.8(3) . . . . ?
C1A C11A C16A C15A 175.87(17) . . . . ?
C14A C15A C16A C11A 0.4(3) . . . . ?
C1A C2A C21A C22A 138.3(2) . . . . ?
C31A C2A C21A C22A -41.0(3) . . . . ?
C1A C2A C21A C26A -44.8(3) . . . . ?
C31A C2A C21A C26A 136.0(2) . . . . ?
C26A C21A C22A C23A 1.8(3) . . . . ?
C2A C21A C22A C23A 178.88(19) . . . . ?
C21A C22A C23A C24A -1.7(3) . . . . ?
C22A C23A C24A C25A 0.7(3) . . . . ?
C23A C24A C25A C26A 0.1(3) . . . . ?
C24A C25A C26A C21A 0.1(3) . . . . ?
C22A C21A C26A C25A -1.0(3) . . . . ?
C2A C21A C26A C25A -177.98(19) . . . . ?
C1A C2A C31A C32A 133.9(2) . . . . ?
C21A C2A C31A C32A -46.9(3) . . . . ?
C1A C2A C31A C36A -50.2(3) . . . . ?
C21A C2A C31A C36A 129.06(19) . . . . ?
C36A C31A C32A C33A 0.6(3) . . . . ?
C2A C31A C32A C33A 176.66(18) . . . . ?
C31A C32A C33A C34A -0.3(3) . . . . ?
C32A C33A C34A C35A -0.3(3) . . . . ?
C33A C34A C35A C36A 0.6(3) . . . . ?
C34A C35A C36A C31A -0.3(3) . . . . ?
C32A C31A C36A C35A -0.2(3) . . . . ?
C2A C31A C36A C35A -176.33(18) . . . . ?
C62A N1A C51A C52A 178.7(2) . . . . ?
C1A N1A C51A C52A -11.8(3) . . . . ?
C62A N1A C51A C56A 1.3(2) . . . . ?
C1A N1A C51A C56A 170.86(18) . . . . ?
N1A C51A C52A C53A -177.5(2) . . . . ?
C56A C51A C52A C53A -0.5(3) . . . . ?
C51A C52A C53A C54A 0.9(3) . . . . ?
C52A C53A C54A C55A -0.3(4) . . . . ?
C53A C54A C55A C56A -0.7(3) . . . . ?
C54A C55A C56A C51A 1.0(3) . . . . ?
C54A C55A C56A C57A 178.6(2) . . . . ?
C52A C51A C56A C55A -0.5(3) . . . . ?
N1A C51A C56A C55A 177.10(18) . . . . ?
C52A C51A C56A C57A -178.63(19) . . . . ?
N1A C51A C56A C57A -1.1(2) . . . . ?
C55A C56A C57A C58A 4.0(4) . . . . ?
C51A C56A C57A C58A -178.3(2) . . . . ?
C55A C56A C57A C62A -177.3(2) . . . . ?
C51A C56A C57A C62A 0.5(2) . . . . ?
C62A C57A C58A C59A 0.6(3) . . . . ?
C56A C57A C58A C59A 179.2(2) . . . . ?
C57A C58A C59A C60A -1.3(3) . . . . ?
C58A C59A C60A C61A 1.8(3) . . . . ?
C59A C60A C61A C62A -1.6(3) . . . . ?
C51A N1A C62A C61A 178.8(2) . . . . ?
C1A N1A C62A C61A 9.6(3) . . . . ?
C51A N1A C62A C57A -1.0(2) . . . . ?
C1A N1A C62A C57A -170.25(19) . . . . ?
C60A C61A C62A N1A -178.76(19) . . . . ?
C60A C61A C62A C57A 1.0(3) . . . . ?
C58A C57A C62A N1A 179.27(18) . . . . ?
C56A C57A C62A N1A 0.3(2) . . . . ?
C58A C57A C62A C61A -0.6(3) . . . . ?
C56A C57A C62A C61A -179.50(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        66.50
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.036
_database_code_depnum_ccdc_archive 'CCDC 970451'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_car18cult
_audit_creation_date             
;
'Tue Sep 28 18:24:41 2010'
;
_audit_creation_method           
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C38 H35 N'
_chemical_formula_sum            'C38 H35 N'
_chemical_formula_weight         505.67
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)
_cell_length_a                   12.5655(5)
_cell_length_b                   8.9233(3)
_cell_length_c                   14.0093(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.622(4)
_cell_angle_gamma                90.00
_cell_volume                     1427.98(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3123
_cell_measurement_temperature    143
_cell_measurement_theta_max      71.3144
_cell_measurement_theta_min      9.7439
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_special_details           
;
 ? 
;
_diffrn_ambient_temperature      143
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   40.00   71.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  -60.0000 31

#__ type_ start__ end____ width___ exp.time_
  2 omega   46.00   85.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -54.0000 -126.0000 39

#__ type_ start__ end____ width___ exp.time_
  3 omega   80.00  106.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega  -10.00   67.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  -38.0000  -90.0000 77

#__ type_ start__ end____ width___ exp.time_
  5 omega   29.00  123.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   38.0000  -90.0000 94

#__ type_ start__ end____ width___ exp.time_
  6 omega   77.00  125.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000 -180.0000 48

#__ type_ start__ end____ width___ exp.time_
  7 omega   37.00   69.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000   90.0000 32

#__ type_ start__ end____ width___ exp.time_
  8 omega   48.00   83.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000 -180.0000 35

#__ type_ start__ end____ width___ exp.time_
  9 omega   42.00   71.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000    0.0000 29

#__ type_ start__ end____ width___ exp.time_
 10 omega   39.00   68.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  -90.0000 29

#__ type_ start__ end____ width___ exp.time_
 11 omega   39.00   69.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000   60.0000 30

#__ type_ start__ end____ width___ exp.time_
 12 omega   40.00   79.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000    0.0000 39

#__ type_ start__ end____ width___ exp.time_
 13 omega   40.00   77.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000  -90.0000 37

#__ type_ start__ end____ width___ exp.time_
 14 omega   38.00   71.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -150.0000 33

#__ type_ start__ end____ width___ exp.time_
 15 omega   37.00   62.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
 16 omega   94.00  173.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   50.0000   30.0000 79

#__ type_ start__ end____ width___ exp.time_
 17 omega   37.00   71.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000   30.0000 34
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0321632000
_diffrn_orient_matrix_UB_12      -0.0648567000
_diffrn_orient_matrix_UB_13      -0.1104184000
_diffrn_orient_matrix_UB_21      -0.0996570000
_diffrn_orient_matrix_UB_22      -0.0912584000
_diffrn_orient_matrix_UB_23      0.0087915000
_diffrn_orient_matrix_UB_31      -0.0850128000
_diffrn_orient_matrix_UB_32      0.1314529000
_diffrn_orient_matrix_UB_33      -0.0485130000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5028
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         71.3144
_diffrn_reflns_theta_min         9.7439
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2545
_reflns_number_total             2680
_reflns_odcompleteness_completeness 67.63
_reflns_odcompleteness_iscentric 0
_reflns_odcompleteness_theta     68.13
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -10(10)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         2680
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0523
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0984P)²+0.1911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1430
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.6897(2) 0.5032(3) 0.97424(18) 0.0345(6) Uani 1 1 d . . .
C1 C 0.3417(2) 0.7489(4) 0.6060(2) 0.0312(6) Uani 1 1 d . . .
C2 C 0.3534(2) 0.7705(4) 0.5148(2) 0.0305(6) Uani 1 1 d . . .
C11 C 0.6105(2) 0.5507(4) 0.8772(2) 0.0308(6) Uani 1 1 d . . .
C12 C 0.5835(2) 0.4884(4) 0.7790(2) 0.0324(6) Uani 1 1 d . . .
H12 H 0.6229 0.4014 0.7715 0.039 Uiso 1 1 calc R . .
C13 C 0.4977(2) 0.5567(3) 0.6924(2) 0.0308(6) Uani 1 1 d . . .
H13 H 0.4784 0.5153 0.6247 0.037 Uiso 1 1 calc R . .
C14 C 0.4378(2) 0.6868(4) 0.7018(2) 0.0311(6) Uani 1 1 d . . .
C15 C 0.4648(2) 0.7472(4) 0.8004(2) 0.0331(6) Uani 1 1 d . . .
H15 H 0.4238 0.8326 0.8079 0.040 Uiso 1 1 calc R . .
C16 C 0.5531(2) 0.6813(4) 0.8891(2) 0.0309(6) Uani 1 1 d . . .
C17 C 0.6020(2) 0.7126(4) 1.0007(2) 0.0331(6) Uani 1 1 d . . .
C18 C 0.5834(2) 0.8264(4) 1.0610(2) 0.0381(7) Uani 1 1 d . . .
H18 H 0.5293 0.9050 1.0286 0.046 Uiso 1 1 calc R . .
C19 C 0.6460(3) 0.8212(5) 1.1689(2) 0.0438(8) Uani 1 1 d . . .
H19 H 0.6343 0.8971 1.2111 0.053 Uiso 1 1 calc R . .
C20 C 0.7256(3) 0.7065(5) 1.2166(2) 0.0420(8) Uani 1 1 d . . .
H20 H 0.7670 0.7059 1.2909 0.050 Uiso 1 1 calc R . .
C21 C 0.7463(2) 0.5935(5) 1.1588(2) 0.0409(7) Uani 1 1 d . . .
H21 H 0.8007 0.5154 1.1918 0.049 Uiso 1 1 calc R . .
C22 C 0.6839(2) 0.5991(4) 1.0502(2) 0.0340(6) Uani 1 1 d . . .
C23 C 0.7670(3) 0.3748(4) 0.9933(2) 0.0362(7) Uani 1 1 d . . .
H23B H 0.8381 0.3927 1.0586 0.043 Uiso 1 1 calc R . .
H23A H 0.7916 0.3669 0.9349 0.043 Uiso 1 1 calc R . .
C24 C 0.7138(3) 0.2272(5) 1.0034(3) 0.0528(9) Uani 1 1 d . B .
H24A H 0.6364 0.2159 0.9435 0.063 Uiso 1 1 calc R . .
H24B H 0.7012 0.2282 1.0686 0.063 Uiso 1 1 calc R . .
C25 C 0.7905(3) 0.0921(5) 1.0060(4) 0.0582(10) Uani 1 1 d D . .
H25A H 0.7591 0.0020 1.0265 0.070 Uiso 0.80 1 calc PR A 1
H25B H 0.8706 0.1095 1.0606 0.070 Uiso 0.80 1 calc PR A 1
H25D H 0.7937 0.0201 1.0609 0.070 Uiso 0.20 1 d PR A 2
H25C H 0.8712 0.1250 1.0211 0.070 Uiso 0.20 1 d PR A 2
C26 C 0.7977(6) 0.0607(8) 0.8991(5) 0.0689(14) Uiso 0.80 1 d PD B 1
H26B H 0.8158 0.1558 0.8725 0.083 Uiso 0.80 1 calc PR B 1
H26A H 0.7201 0.0263 0.8476 0.083 Uiso 0.80 1 calc PR B 1
C27 C 0.8917(5) -0.0591(8) 0.9057(5) 0.0713(15) Uiso 0.80 1 d PD B 1
H27A H 0.9010 -0.0589 0.8389 0.086 Uiso 0.80 1 calc PR B 1
H27B H 0.9679 -0.0309 0.9626 0.086 Uiso 0.80 1 calc PR B 1
C28 C 0.8604(6) -0.2120(9) 0.9257(5) 0.0790(17) Uiso 0.80 1 d PD B 1
H28B H 0.7942 -0.2488 0.8632 0.119 Uiso 0.80 1 calc PR B 1
H28C H 0.8387 -0.2098 0.9852 0.119 Uiso 0.80 1 calc PR B 1
H28A H 0.9277 -0.2787 0.9420 0.119 Uiso 0.80 1 calc PR B 1
C26A C 0.736(2) 0.023(3) 0.9017(14) 0.068(5) Uiso 0.20 1 d PD B 2
H26D H 0.7393 0.0958 0.8499 0.082 Uiso 0.20 1 calc PR B 2
H26C H 0.6524 0.0054 0.8853 0.082 Uiso 0.20 1 calc PR B 2
C27A C 0.787(3) -0.123(3) 0.885(3) 0.089(8) Uiso 0.20 1 d PD B 2
H27D H 0.8237 -0.1688 0.9557 0.107 Uiso 0.20 1 calc PR B 2
H27C H 0.7179 -0.1859 0.8444 0.107 Uiso 0.20 1 calc PR B 2
C28A C 0.869(2) -0.149(4) 0.838(2) 0.083(7) Uiso 0.20 1 d PD B 2
H28F H 0.9118 -0.2424 0.8650 0.125 Uiso 0.20 1 calc PR B 2
H28E H 0.9249 -0.0654 0.8550 0.125 Uiso 0.20 1 calc PR B 2
H28D H 0.8262 -0.1560 0.7613 0.125 Uiso 0.20 1 calc PR B 2
C31 C 0.2294(2) 0.7780(4) 0.6143(2) 0.0323(6) Uani 1 1 d . . .
C32 C 0.1653(2) 0.9094(4) 0.5748(2) 0.0370(7) Uani 1 1 d . . .
H32 H 0.1945 0.9825 0.5426 0.044 Uiso 1 1 calc R . .
C33 C 0.0594(3) 0.9350(5) 0.5821(2) 0.0455(8) Uani 1 1 d . . .
H33 H 0.0163 1.0240 0.5538 0.055 Uiso 1 1 calc R . .
C34 C 0.0175(3) 0.8304(6) 0.6304(3) 0.0497(9) Uani 1 1 d . . .
H34 H -0.0544 0.8476 0.6356 0.060 Uiso 1 1 calc R . .
C35 C 0.0801(3) 0.7004(6) 0.6712(3) 0.0526(10) Uani 1 1 d . . .
H35 H 0.0508 0.6282 0.7040 0.063 Uiso 1 1 calc R . .
C36 C 0.1853(3) 0.6756(5) 0.6640(3) 0.0441(8) Uani 1 1 d . . .
H36 H 0.2284 0.5870 0.6935 0.053 Uiso 1 1 calc R . .
C41 C 0.2487(2) 0.8002(4) 0.4140(2) 0.0318(6) Uani 1 1 d . . .
C42 C 0.2441(3) 0.9264(4) 0.3539(2) 0.0391(7) Uani 1 1 d . . .
H42 H 0.3083 0.9941 0.3760 0.047 Uiso 1 1 calc R . .
C43 C 0.1453(3) 0.9530(5) 0.2612(3) 0.0508(9) Uani 1 1 d . . .
H43 H 0.1417 1.0398 0.2208 0.061 Uiso 1 1 calc R . .
C44 C 0.0521(3) 0.8535(6) 0.2278(3) 0.0566(11) Uani 1 1 d . . .
H44 H -0.0154 0.8725 0.1648 0.068 Uiso 1 1 calc R . .
C45 C 0.0574(3) 0.7268(6) 0.2861(3) 0.0508(10) Uani 1 1 d . . .
H45 H -0.0060 0.6579 0.2627 0.061 Uiso 1 1 calc R . .
C46 C 0.1553(2) 0.6997(4) 0.3789(2) 0.0371(7) Uani 1 1 d . . .
H46 H 0.1585 0.6123 0.4188 0.044 Uiso 1 1 calc R . .
C51 C 0.4670(2) 0.7653(4) 0.5060(2) 0.0319(6) Uani 1 1 d . . .
C52 C 0.4748(3) 0.6997(4) 0.4184(2) 0.0358(7) Uani 1 1 d . . .
H52 H 0.4068 0.6562 0.3654 0.043 Uiso 1 1 calc R . .
C53 C 0.5790(3) 0.6968(4) 0.4071(3) 0.0419(7) Uani 1 1 d . . .
H53 H 0.5824 0.6506 0.3474 0.050 Uiso 1 1 calc R . .
C54 C 0.6779(3) 0.7612(4) 0.4830(3) 0.0441(8) Uani 1 1 d . . .
H54 H 0.7495 0.7603 0.4752 0.053 Uiso 1 1 calc R . .
C55 C 0.6728(2) 0.8271(4) 0.5703(3) 0.0415(7) Uani 1 1 d . . .
H55 H 0.7410 0.8712 0.6224 0.050 Uiso 1 1 calc R . .
C56 C 0.5690(2) 0.8290(4) 0.5820(2) 0.0357(6) Uani 1 1 d . . .
H56 H 0.5667 0.8743 0.6426 0.043 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C11 1.375(4) . ?
N1 C22 1.391(4) . ?
N1 C23 1.453(4) . ?
C1 C2 1.359(4) . ?
C1 C14 1.488(4) . ?
C1 C31 1.487(4) . ?
C2 C41 1.500(4) . ?
C2 C51 1.484(4) . ?
C11 C12 1.389(4) . ?
C11 C16 1.416(4) . ?
C12 C13 1.385(4) . ?
C13 C14 1.419(4) . ?
C14 C15 1.387(4) . ?
C15 C16 1.405(4) . ?
C16 C17 1.449(4) . ?
C17 C18 1.401(5) . ?
C17 C22 1.404(4) . ?
C18 C19 1.384(4) . ?
C19 C20 1.392(5) . ?
C20 C21 1.384(5) . ?
C21 C22 1.392(4) . ?
C23 C24 1.510(5) . ?
C24 C25 1.534(5) . ?
C25 C26 1.563(7) . ?
C25 C26A 1.468(16) . ?
C26 C27 1.567(8) . ?
C27 C28 1.479(9) . ?
C26A C27A 1.502(19) . ?
C27A C28A 1.467(19) . ?
C31 C32 1.399(5) . ?
C31 C36 1.395(4) . ?
C32 C33 1.395(4) . ?
C33 C34 1.379(6) . ?
C34 C35 1.384(6) . ?
C35 C36 1.385(5) . ?
C41 C42 1.392(5) . ?
C41 C46 1.394(4) . ?
C42 C43 1.393(4) . ?
C43 C44 1.387(6) . ?
C44 C45 1.380(7) . ?
C45 C46 1.389(4) . ?
C51 C52 1.399(4) . ?
C51 C56 1.401(4) . ?
C52 C53 1.383(4) . ?
C53 C54 1.380(5) . ?
C54 C55 1.382(5) . ?
C55 C56 1.381(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C11 C12 129.3(3) . . ?
N1 C11 C16 109.4(2) . . ?
N1 C22 C17 109.1(2) . . ?
N1 C22 C21 129.0(3) . . ?
N1 C23 C24 114.7(2) . . ?
C1 C2 C41 121.0(2) . . ?
C1 C2 C51 123.9(2) . . ?
C2 C1 C14 122.3(3) . . ?
C2 C1 C31 121.8(2) . . ?
C11 N1 C22 108.6(3) . . ?
C11 N1 C23 125.3(3) . . ?
C11 C16 C17 106.1(2) . . ?
C12 C11 C16 121.3(3) . . ?
C12 C13 C14 121.9(3) . . ?
C13 C12 C11 118.1(3) . . ?
C13 C14 C1 118.9(2) . . ?
C14 C15 C16 119.6(3) . . ?
C15 C14 C1 121.5(3) . . ?
C15 C14 C13 119.4(3) . . ?
C15 C16 C11 119.6(3) . . ?
C15 C16 C17 134.2(3) . . ?
C18 C17 C16 133.5(3) . . ?
C18 C17 C22 119.8(3) . . ?
C18 C19 C20 121.1(3) . . ?
C19 C18 C17 118.2(3) . . ?
C20 C21 C22 117.1(3) . . ?
C21 C20 C19 121.8(3) . . ?
C21 C22 C17 121.9(3) . . ?
C22 N1 C23 126.1(2) . . ?
C22 C17 C16 106.7(3) . . ?
C23 C24 C25 112.9(3) . . ?
C24 C25 C26 113.9(4) . . ?
C25 C26 C27 114.2(5) . . ?
C25 C26A C27A 117.8(19) . . ?
C28 C27 C26 112.8(5) . . ?
C26A C25 C24 106.3(9) . . ?
C26A C25 C26 32.8(10) . . ?
C28A C27A C26A 129(3) . . ?
C31 C1 C14 115.8(2) . . ?
C32 C31 C1 121.6(3) . . ?
C33 C32 C31 121.2(3) . . ?
C33 C34 C35 120.2(3) . . ?
C34 C33 C32 119.7(4) . . ?
C34 C35 C36 119.9(4) . . ?
C35 C36 C31 121.4(4) . . ?
C36 C31 C1 120.8(3) . . ?
C36 C31 C32 117.6(3) . . ?
C41 C42 C43 119.8(3) . . ?
C42 C41 C2 120.8(3) . . ?
C42 C41 C46 119.4(3) . . ?
C44 C43 C42 120.4(4) . . ?
C44 C45 C46 120.2(3) . . ?
C45 C44 C43 119.9(3) . . ?
C45 C46 C41 120.3(3) . . ?
C46 C41 C2 119.8(3) . . ?
C51 C2 C41 115.1(2) . . ?
C52 C51 C2 120.4(3) . . ?
C52 C51 C56 117.4(3) . . ?
C53 C52 C51 121.6(3) . . ?
C53 C54 C55 119.9(3) . . ?
C54 C53 C52 119.7(3) . . ?
C55 C56 C51 120.9(3) . . ?
C56 C51 C2 122.1(3) . . ?
C56 C55 C54 120.4(3) . . ?
_database_code_depnum_ccdc_archive 'CCDC 970452'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_car21cult
_audit_creation_date             2010-11-12
_audit_creation_method           
;
  Olex2 1.1-beta
  (compiled 2010.10.26 svn.r1482, GUI svn.r3310)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C38 H29 N'
_chemical_formula_sum            'C38 H29 N'
_chemical_formula_weight         499.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'


_space_group_IT_number           2

_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.9230(6)
_cell_length_b                   11.5156(6)
_cell_length_c                   12.0082(7)
_cell_angle_alpha                98.178(4)
_cell_angle_beta                 98.136(5)
_cell_angle_gamma                108.704(5)
_cell_volume                     1387.63(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5528
_cell_measurement_temperature    173
_cell_measurement_theta_max      71.3422
_cell_measurement_theta_min      3.7921
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9505
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.49
_diffrn_reflns_theta_min         3.80
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   47.00   83.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000  150.0000 36

#__ type_ start__ end____ width___ exp.time_
  2 omega   24.00   70.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000   90.0000 46

#__ type_ start__ end____ width___ exp.time_
  3 omega -125.00  -25.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  -77.0000   30.0000 100

#__ type_ start__ end____ width___ exp.time_
  4 omega   82.00  117.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   96.0000   63.0000 35

#__ type_ start__ end____ width___ exp.time_
  5 omega   78.00  120.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000   90.0000 42

#__ type_ start__ end____ width___ exp.time_
  6 omega  -86.00  -43.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  -57.0000   31.0000 43

#__ type_ start__ end____ width___ exp.time_
  7 omega  -83.00    5.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000   50.0000 -180.0000 88

#__ type_ start__ end____ width___ exp.time_
  8 omega -107.00  -28.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  111.0000  -90.0000 79

#__ type_ start__ end____ width___ exp.time_
  9 omega   42.00   71.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -150.0000 29

#__ type_ start__ end____ width___ exp.time_
 10 omega   40.00   83.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000   30.0000 43

#__ type_ start__ end____ width___ exp.time_
 11 omega   38.00  124.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -93.0000    0.0000 86

#__ type_ start__ end____ width___ exp.time_
 12 omega   39.00   65.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 13 omega   39.00   72.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000   90.0000 33

#__ type_ start__ end____ width___ exp.time_
 14 omega   60.00  161.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000    0.0000  -90.0000 101

#__ type_ start__ end____ width___ exp.time_
 15 omega   45.00   75.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000  120.0000 30

#__ type_ start__ end____ width___ exp.time_
 16 omega   38.00   70.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -180.0000 32

#__ type_ start__ end____ width___ exp.time_
 17 omega   40.00   74.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000  -30.0000 34

#__ type_ start__ end____ width___ exp.time_
 18 omega   49.00   82.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000 -120.0000 33

#__ type_ start__ end____ width___ exp.time_
 19 omega   78.00  126.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   25.0000  150.0000 48

#__ type_ start__ end____ width___ exp.time_
 20 omega  137.00  175.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   25.0000  150.0000 38

#__ type_ start__ end____ width___ exp.time_
 21 omega   42.00   72.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -120.0000 30

#__ type_ start__ end____ width___ exp.time_
 22 omega   43.00   69.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 23 omega   38.00  129.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -93.0000  135.0000 91

#__ type_ start__ end____ width___ exp.time_
 24 omega   40.00  112.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000 -103.0000 72

#__ type_ start__ end____ width___ exp.time_
 25 omega  -30.00   70.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000    0.0000 100

#__ type_ start__ end____ width___ exp.time_
 26 omega -125.00  -25.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  -77.0000  150.0000 100

#__ type_ start__ end____ width___ exp.time_
 27 omega -125.00  -25.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  -77.0000 -120.0000 100

#__ type_ start__ end____ width___ exp.time_
 28 omega  -30.00   -5.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000   90.0000 25
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0691900000
_diffrn_orient_matrix_UB_12      0.0727287000
_diffrn_orient_matrix_UB_13      0.1227662000
_diffrn_orient_matrix_UB_21      0.1263635000
_diffrn_orient_matrix_UB_22      -0.0260849000
_diffrn_orient_matrix_UB_23      -0.0179280000
_diffrn_orient_matrix_UB_31      0.0483421000
_diffrn_orient_matrix_UB_32      0.1216992000
_diffrn_orient_matrix_UB_33      -0.0458573000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4406
_reflns_number_total             4949
_reflns_odcompleteness_completeness 65.32
_reflns_odcompleteness_iscentric 0
_reflns_odcompleteness_theta     68.13
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'smtbx-flip (Bourhis, 2008)'
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4949
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0819P)²+0.2579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1322
_refine_ls_wR_factor_ref         0.1373
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.29174(13) 0.17389(11) 0.94189(11) 0.0407(3) Uani 1 1 d . . .
C1 C 0.56796(13) 0.26922(11) 0.57489(11) 0.0310(3) Uani 1 1 d . . .
C2 C 0.49956(14) 0.25494(12) 0.46717(11) 0.0319(3) Uani 1 1 d . . .
C11 C 0.50017(13) 0.23907(12) 0.67235(11) 0.0297(3) Uani 1 1 d . . .
C12 C 0.40274(14) 0.12357(12) 0.66690(12) 0.0342(3) Uani 1 1 d . . .
H12 H 0.3823 0.0589 0.6013 0.041 Uiso 1 1 calc R . .
C13 C 0.33555(13) 0.10204(12) 0.75584(12) 0.0343(3) Uani 1 1 d . . .
H13 H 0.2698 0.0228 0.7504 0.041 Uiso 1 1 calc R . .
C14 C 0.36316(13) 0.19498(12) 0.85288(11) 0.0306(3) Uani 1 1 d . . .
C15 C 0.46453(13) 0.30905(12) 0.86125(11) 0.0330(3) Uani 1 1 d . . .
H15 H 0.4873 0.3725 0.9282 0.040 Uiso 1 1 calc R . .
C16 C 0.53184(13) 0.32979(12) 0.77244(11) 0.0317(3) Uani 1 1 d . . .
H16 H 0.6010 0.4074 0.7798 0.038 Uiso 1 1 calc R . .
C21 C 0.35222(14) 0.21247(12) 0.43890(11) 0.0339(3) Uani 1 1 d . . .
C22 C 0.28274(16) 0.11042(14) 0.34989(12) 0.0418(3) Uani 1 1 d . . .
H22 H 0.3297 0.0708 0.3063 0.050 Uiso 1 1 calc R . .
C23 C 0.14611(18) 0.06589(17) 0.32413(16) 0.0552(4) Uani 1 1 d . . .
H23 H 0.0998 -0.0046 0.2640 0.066 Uiso 1 1 calc R . .
C24 C 0.07743(18) 0.1243(2) 0.38611(18) 0.0624(5) Uani 1 1 d . . .
H24 H -0.0163 0.0934 0.3693 0.075 Uiso 1 1 calc R . .
C25 C 0.14479(18) 0.22756(19) 0.47230(17) 0.0575(4) Uani 1 1 d . . .
H25 H 0.0972 0.2685 0.5136 0.069 Uiso 1 1 calc R . .
C26 C 0.28149(16) 0.27212(14) 0.49921(13) 0.0427(3) Uani 1 1 d . . .
H26 H 0.3271 0.3433 0.5588 0.051 Uiso 1 1 calc R . .
C31 C 0.71521(13) 0.31970(12) 0.60510(11) 0.0320(3) Uani 1 1 d . . .
C32 C 0.78269(15) 0.25180(14) 0.65802(13) 0.0404(3) Uani 1 1 d . . .
H32 H 0.7344 0.1734 0.6741 0.048 Uiso 1 1 calc R . .
C33 C 0.91897(16) 0.29666(16) 0.68762(15) 0.0487(4) Uani 1 1 d . . .
H33 H 0.9636 0.2484 0.7223 0.058 Uiso 1 1 calc R . .
C34 C 0.99041(16) 0.41167(16) 0.66682(14) 0.0474(4) Uani 1 1 d . . .
H34 H 1.0840 0.4428 0.6874 0.057 Uiso 1 1 calc R . .
C35 C 0.92468(15) 0.48092(14) 0.61581(13) 0.0431(4) Uani 1 1 d . . .
H35 H 0.9734 0.5604 0.6022 0.052 Uiso 1 1 calc R . .
C36 C 0.78846(14) 0.43544(12) 0.58441(11) 0.0362(3) Uani 1 1 d . . .
H36 H 0.7445 0.4835 0.5485 0.043 Uiso 1 1 calc R . .
C41 C 0.56627(14) 0.27974(12) 0.36815(11) 0.0330(3) Uani 1 1 d . . .
C42 C 0.65592(16) 0.22402(13) 0.33893(13) 0.0423(4) Uani 1 1 d . . .
H42 H 0.6782 0.1697 0.3842 0.051 Uiso 1 1 calc R . .
C43 C 0.71332(17) 0.24657(14) 0.24450(14) 0.0484(4) Uani 1 1 d . . .
H43 H 0.7742 0.2076 0.2254 0.058 Uiso 1 1 calc R . .
C44 C 0.68187(17) 0.32579(14) 0.17828(13) 0.0483(4) Uani 1 1 d . . .
H44 H 0.7207 0.3409 0.1134 0.058 Uiso 1 1 calc R . .
C45 C 0.59403(17) 0.38271(14) 0.20680(13) 0.0462(4) Uani 1 1 d . . .
H45 H 0.5739 0.4386 0.1624 0.055 Uiso 1 1 calc R . .
C46 C 0.53488(15) 0.35874(13) 0.29995(12) 0.0384(3) Uani 1 1 d . . .
H46 H 0.4724 0.3964 0.3175 0.046 Uiso 1 1 calc R . .
C51 C 0.24503(13) 0.26406(12) 0.99478(12) 0.0311(3) Uani 1 1 d . . .
C52 C 0.20921(13) 0.34754(13) 0.93423(12) 0.0355(3) Uani 1 1 d . . .
H52 H 0.2191 0.3461 0.8568 0.043 Uiso 1 1 calc R . .
C53 C 0.15930(14) 0.43226(13) 0.98773(14) 0.0396(3) Uani 1 1 d . . .
H53 H 0.1354 0.4886 0.9462 0.047 Uiso 1 1 calc R . .
C54 C 0.14358(14) 0.43640(13) 1.10029(14) 0.0417(3) Uani 1 1 d . . .
H54 H 0.1095 0.4950 1.1361 0.050 Uiso 1 1 calc R . .
C55 C 0.17853(15) 0.35342(13) 1.16012(13) 0.0405(3) Uani 1 1 d . . .
H55 H 0.1677 0.3548 1.2374 0.049 Uiso 1 1 calc R . .
C56 C 0.22897(13) 0.26876(13) 1.10816(12) 0.0352(3) Uani 1 1 d . . .
H56 H 0.2530 0.2130 1.1504 0.042 Uiso 1 1 calc R . .
C61 C 0.27077(13) 0.05958(12) 0.98344(11) 0.0293(3) Uani 1 1 d . . .
C62 C 0.14476(14) -0.02813(14) 0.96362(12) 0.0379(3) Uani 1 1 d . . .
H62 H 0.0728 -0.0140 0.9206 0.045 Uiso 1 1 calc R . .
C63 C 0.12441(15) -0.13672(14) 1.00694(14) 0.0446(4) Uani 1 1 d . . .
H63 H 0.0379 -0.1965 0.9944 0.054 Uiso 1 1 calc R . .
C64 C 0.22838(17) -0.15849(13) 1.06789(13) 0.0421(4) Uani 1 1 d . . .
H64 H 0.2138 -0.2336 1.0965 0.051 Uiso 1 1 calc R . .
C65 C 0.35351(15) -0.07149(15) 1.08751(13) 0.0417(3) Uani 1 1 d . . .
H65 H 0.4254 -0.0865 1.1297 0.050 Uiso 1 1 calc R . .
C66 C 0.37499(13) 0.03857(13) 1.04570(12) 0.0361(3) Uani 1 1 d . . .
H66 H 0.4613 0.0991 1.0600 0.043 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C14 1.4136(16) . ?
N1 C51 1.4091(17) . ?
N1 C61 1.4352(16) . ?
C1 C2 1.3585(19) . ?
C1 C11 1.4948(16) . ?
C1 C31 1.4939(19) . ?
C2 C21 1.4960(19) . ?
C2 C41 1.4949(17) . ?
C11 C12 1.3977(18) . ?
C11 C16 1.3961(19) . ?
C12 C13 1.3860(18) . ?
C13 C14 1.390(2) . ?
C14 C15 1.3999(18) . ?
C15 C16 1.3844(18) . ?
C21 C22 1.393(2) . ?
C21 C26 1.397(2) . ?
C22 C23 1.385(2) . ?
C23 C24 1.382(3) . ?
C24 C25 1.378(3) . ?
C25 C26 1.386(2) . ?
C31 C32 1.392(2) . ?
C31 C36 1.3946(18) . ?
C32 C33 1.383(2) . ?
C33 C34 1.383(2) . ?
C34 C35 1.381(2) . ?
C35 C36 1.384(2) . ?
C41 C42 1.389(2) . ?
C41 C46 1.3959(19) . ?
C42 C43 1.388(2) . ?
C43 C44 1.383(2) . ?
C44 C45 1.378(3) . ?
C45 C46 1.387(2) . ?
C51 C52 1.4020(18) . ?
C51 C56 1.3929(19) . ?
C52 C53 1.387(2) . ?
C53 C54 1.383(2) . ?
C54 C55 1.388(2) . ?
C55 C56 1.383(2) . ?
C61 C62 1.3851(19) . ?
C61 C66 1.3786(19) . ?
C62 C63 1.387(2) . ?
C63 C64 1.374(2) . ?
C64 C65 1.375(2) . ?
C65 C66 1.392(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
C1 C2 C21 122.48(12) . . ?
C1 C2 C41 122.32(13) . . ?
C2 C1 C11 121.93(12) . . ?
C2 C1 C31 122.63(11) . . ?
C12 C11 C1 122.63(12) . . ?
C12 C13 C14 120.84(12) . . ?
C13 C12 C11 120.98(12) . . ?
C13 C14 N1 120.66(12) . . ?
C13 C14 C15 118.54(12) . . ?
C14 N1 C61 119.26(10) . . ?
C15 C14 N1 120.80(12) . . ?
C15 C16 C11 121.36(12) . . ?
C16 C11 C1 119.53(11) . . ?
C16 C11 C12 117.82(11) . . ?
C16 C15 C14 120.33(12) . . ?
C22 C21 C2 119.38(13) . . ?
C22 C21 C26 118.64(14) . . ?
C23 C22 C21 120.86(15) . . ?
C24 C23 C22 119.80(17) . . ?
C24 C25 C26 120.52(17) . . ?
C25 C24 C23 120.03(16) . . ?
C25 C26 C21 120.10(15) . . ?
C26 C21 C2 121.97(13) . . ?
C31 C1 C11 115.41(11) . . ?
C32 C31 C1 119.79(12) . . ?
C32 C31 C36 118.26(13) . . ?
C33 C32 C31 121.02(14) . . ?
C34 C33 C32 120.13(15) . . ?
C34 C35 C36 120.53(14) . . ?
C35 C34 C33 119.49(15) . . ?
C35 C36 C31 120.55(14) . . ?
C36 C31 C1 121.94(12) . . ?
C41 C2 C21 115.19(11) . . ?
C42 C41 C2 122.46(12) . . ?
C42 C41 C46 118.36(12) . . ?
C43 C42 C41 120.91(14) . . ?
C44 C43 C42 120.02(15) . . ?
C44 C45 C46 120.33(14) . . ?
C45 C44 C43 119.76(13) . . ?
C45 C46 C41 120.59(14) . . ?
C46 C41 C2 119.15(12) . . ?
C51 N1 C14 122.01(10) . . ?
C51 N1 C61 118.67(10) . . ?
C52 C51 N1 121.32(12) . . ?
C53 C52 C51 119.83(13) . . ?
C53 C54 C55 118.80(13) . . ?
C54 C53 C52 121.39(13) . . ?
C55 C56 C51 120.98(13) . . ?
C56 C51 N1 120.14(11) . . ?
C56 C51 C52 118.49(12) . . ?
C56 C55 C54 120.51(13) . . ?
C61 C62 C63 119.55(13) . . ?
C61 C66 C65 119.86(13) . . ?
C62 C61 N1 119.78(13) . . ?
C63 C64 C65 119.95(13) . . ?
C64 C63 C62 120.51(13) . . ?
C64 C65 C66 120.09(14) . . ?
C66 C61 N1 120.17(12) . . ?
C66 C61 C62 120.02(12) . . ?
_database_code_depnum_ccdc_archive 'CCDC 970453'
