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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_AB-3_a
_database_code_depnum_ccdc_archive 'CCDC 1442108'
_audit_update_record             
;
2015-12-13 deposited with the CCDC.
2016-03-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        PITE2
_chemical_name_common            PITE2
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H51 N O'
_chemical_formula_sum            'C51 H51 N O'
_chemical_formula_weight         693.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   10.4929(13)
_cell_length_b                   11.1254(12)
_cell_length_c                   16.981(2)
_cell_angle_alpha                90.561(6)
_cell_angle_beta                 96.469(7)
_cell_angle_gamma                99.986(6)
_cell_volume                     1938.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5116
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      24.7

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellowish-green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_F_000             744
_exptl_transmission_factor_min   0.6543
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.069
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   'multi Scans'
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
'SADABS-2014/4 - Bruker AXS area detector scaling and absorption correction'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker APEX 2 CCD area detector'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38957
_diffrn_reflns_av_unetI/netI     0.0954
_diffrn_reflns_av_R_equivalents  0.1200
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.984
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6599
_reflns_number_gt                4036
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] 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     SHELXL
_refine_ls_extinction_coef       0.007(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6599
_refine_ls_number_parameters     483
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1820
_refine_ls_wR_factor_gt          0.1505
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_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
N001 N 0.6478(2) 0.55344(19) 0.94646(12) 0.0267(5) Uani 1 1 d . . . . .
O002 O 0.4810(2) 0.14888(18) 0.87461(14) 0.0528(6) Uani 1 1 d . . . . .
C003 C 0.2653(2) 0.4085(2) 0.68247(15) 0.0261(6) Uani 1 1 d . . . . .
C004 C 0.2507(3) 0.2908(2) 0.64875(15) 0.0278(6) Uani 1 1 d . . . . .
H004 H 0.3135 0.2412 0.6648 0.033 Uiso 1 1 calc R U . . .
C005 C 0.5551(3) 0.5393(2) 0.87727(16) 0.0274(6) Uani 1 1 d . . . . .
C006 C 0.0524(3) 0.3141(2) 0.56811(15) 0.0277(6) Uani 1 1 d . . . . .
C007 C 0.3710(3) 0.4539(2) 0.74746(16) 0.0273(6) Uani 1 1 d . . . . .
C008 C 0.8115(3) 0.6493(2) 1.04701(15) 0.0272(6) Uani 1 1 d . . . . .
C009 C 0.0654(3) 0.1985(2) 0.41259(16) 0.0312(7) Uani 1 1 d . . . . .
C00A C 0.1479(3) 0.2452(2) 0.59304(16) 0.0291(7) Uani 1 1 d . . . . .
H00A H 0.1417 0.1652 0.5711 0.035 Uiso 1 1 calc R U . . .
C00B C 0.7202(3) 0.6595(2) 0.98408(16) 0.0278(7) Uani 1 1 d . . . . .
C00C C 0.7475(3) 0.4283(2) 1.04351(16) 0.0282(7) Uani 1 1 d . . . . .
C00D C 0.4171(3) 0.5786(2) 0.76279(16) 0.0314(7) Uani 1 1 d . . . . .
H00D H 0.3840 0.6353 0.7281 0.038 Uiso 1 1 calc R U . . .
C00E C -0.1925(3) 0.2852(2) 0.54110(17) 0.0312(7) Uani 1 1 d . . . . .
C00F C 0.4223(3) 0.3719(2) 0.79705(16) 0.0295(7) Uani 1 1 d . . . . .
H00F H 0.3956 0.2867 0.7867 0.035 Uiso 1 1 calc R U . . .
C00G C 0.0675(3) 0.4316(2) 0.60106(16) 0.0310(7) Uani 1 1 d . . . . .
H00G H 0.0048 0.4813 0.5850 0.037 Uiso 1 1 calc R U . . .
C00H C 0.8243(3) 0.5318(2) 1.07833(16) 0.0283(7) Uani 1 1 d . . . . .
C00I C 0.6604(3) 0.4368(2) 0.97393(16) 0.0273(6) Uani 1 1 d . . . . .
C00J C 0.5773(3) 0.3483(2) 0.92238(16) 0.0294(7) Uani 1 1 d . . . . .
C00K C 0.1712(3) 0.4772(2) 0.65633(15) 0.0303(7) Uani 1 1 d . . . . .
H00K H 0.1786 0.5580 0.6772 0.036 Uiso 1 1 calc R U . . .
C00L C 0.5083(3) 0.6231(2) 0.82595(16) 0.0324(7) Uani 1 1 d . . . . .
H00L H 0.5384 0.7083 0.8342 0.039 Uiso 1 1 calc R U . . .
C00M C 0.7539(3) 0.3030(2) 1.07529(17) 0.0343(7) Uani 1 1 d . . . . .
H00B H 0.6648 0.2543 1.0691 0.041 Uiso 1 1 calc R U . . .
H00C H 0.7843 0.3117 1.1327 0.041 Uiso 1 1 calc R U . . .
C00N C 0.5133(3) 0.4140(2) 0.86251(16) 0.0278(7) Uani 1 1 d . . . . .
C00O C 0.6919(3) 0.7802(2) 0.95606(16) 0.0311(7) Uani 1 1 d . . . . .
H00E H 0.7153 0.8400 1.0011 0.037 Uiso 1 1 calc R U . . .
H00H H 0.5968 0.7718 0.9407 0.037 Uiso 1 1 calc R U . . .
C00P C 0.9208(3) 0.5253(3) 1.15029(16) 0.0311(7) Uani 1 1 d . . . . .
H00I H 0.8856 0.4557 1.1820 0.037 Uiso 1 1 calc R U . . .
H00J H 0.9281 0.6007 1.1832 0.037 Uiso 1 1 calc R U . . .
C00Q C -0.1820(3) 0.1333(2) 0.39765(17) 0.0332(7) Uani 1 1 d . . . . .
C00R C -0.0613(3) 0.2016(2) 0.44490(16) 0.0325(7) Uani 1 1 d . . . . .
C00S C -0.0670(3) 0.2633(2) 0.51318(16) 0.0304(7) Uani 1 1 d . . . . .
C00T C 0.8993(3) 0.7627(2) 1.08520(16) 0.0314(7) Uani 1 1 d . . . . .
H00M H 0.9071 0.8270 1.0453 0.038 Uiso 1 1 calc R U . . .
H00N H 0.9872 0.7432 1.0999 0.038 Uiso 1 1 calc R U . . .
C00U C 0.1537(3) 0.3038(3) 0.40281(17) 0.0373(7) Uani 1 1 d . . . . .
H00U H 0.1343 0.3807 0.4174 0.045 Uiso 1 1 calc R U . . .
C00V C 1.0577(3) 0.5106(3) 1.13321(17) 0.0402(8) Uani 1 1 d . . . . .
H00O H 1.0507 0.4471 1.0909 0.048 Uiso 1 1 calc R U . . .
H00P H 1.1029 0.5885 1.1140 0.048 Uiso 1 1 calc R U . . .
C00W C 0.7616(3) 0.8323(3) 0.88655(17) 0.0368(7) Uani 1 1 d . . . . .
H00Q H 0.7473 0.7701 0.8429 0.044 Uiso 1 1 calc R U . . .
H00R H 0.8564 0.8530 0.9034 0.044 Uiso 1 1 calc R U . . .
C00X C -0.2760(3) 0.0549(3) 0.43290(19) 0.0389(8) Uani 1 1 d . . . . .
H00X H -0.2643 0.0445 0.4886 0.047 Uiso 1 1 calc R U . . .
C00Y C 0.2698(3) 0.2992(3) 0.37210(19) 0.0427(8) Uani 1 1 d . . . . .
H00Y H 0.3274 0.3728 0.3641 0.051 Uiso 1 1 calc R U . . .
C00Z C 0.8540(3) 0.8144(3) 1.15879(17) 0.0354(7) Uani 1 1 d . . . . .
H00S H 0.7812 0.8580 1.1423 0.042 Uiso 1 1 calc R U . . .
H00T H 0.8210 0.7462 1.1922 0.042 Uiso 1 1 calc R U . . .
C010 C 0.3017(3) 0.1899(3) 0.35338(19) 0.0473(9) Uani 1 1 d . . . . .
H010 H 0.3829 0.1868 0.3345 0.057 Uiso 1 1 calc R U . . .
C011 C 0.5570(3) 0.2166(3) 0.92263(19) 0.0403(8) Uani 1 1 d . . . . .
H011 H 0.6061 0.1797 0.9630 0.048 Uiso 1 1 calc R U . . .
C012 C -0.2860(3) 0.3298(3) 0.4913(2) 0.0436(8) Uani 1 1 d . . . . .
H012 H -0.2734 0.3419 0.4372 0.052 Uiso 1 1 calc R U . . .
C013 C 0.0975(3) 0.0880(3) 0.39066(17) 0.0374(7) Uani 1 1 d . . . . .
H013 H 0.0380 0.0143 0.3954 0.045 Uiso 1 1 calc R U . . .
C014 C -0.2011(3) 0.1430(3) 0.31550(18) 0.0440(8) Uani 1 1 d . . . . .
H014 H -0.1377 0.1939 0.2893 0.053 Uiso 1 1 calc R U . . .
C015 C 0.2152(3) 0.0835(3) 0.36200(18) 0.0454(8) Uani 1 1 d . . . . .
H015 H 0.2364 0.0070 0.3482 0.054 Uiso 1 1 calc R U . . .
C016 C 0.8424(3) 0.2328(3) 1.03565(19) 0.0414(8) Uani 1 1 d . . . . .
H01A H 0.9332 0.2772 1.0455 0.050 Uiso 1 1 calc R U . . .
H01B H 0.8165 0.2284 0.9777 0.050 Uiso 1 1 calc R U . . .
C017 C -0.2137(3) 0.2684(3) 0.61989(19) 0.0479(9) Uani 1 1 d . . . . .
H017 H -0.1507 0.2393 0.6559 0.057 Uiso 1 1 calc R U . . .
C018 C -0.3861(3) -0.0080(3) 0.3883(2) 0.0473(9) Uani 1 1 d . . . . .
H018 H -0.4496 -0.0601 0.4137 0.057 Uiso 1 1 calc R U . . .
C019 C 0.9623(3) 0.9015(3) 1.20741(19) 0.0480(9) Uani 1 1 d . . . . .
H01C H 1.0334 0.8581 1.2255 0.072 Uiso 1 1 calc R U . . .
H01D H 0.9285 0.9331 1.2534 0.072 Uiso 1 1 calc R U . . .
H01E H 0.9949 0.9696 1.1747 0.072 Uiso 1 1 calc R U . . .
C01A C 0.7114(3) 0.9462(3) 0.8569(2) 0.0523(9) Uani 1 1 d . . . . .
H01F H 0.6171 0.9262 0.8416 0.079 Uiso 1 1 calc R U . . .
H01G H 0.7546 0.9760 0.8109 0.079 Uiso 1 1 calc R U . . .
H01H H 0.7302 1.0095 0.8991 0.079 Uiso 1 1 calc R U . . .
C01B C -0.3128(3) 0.0783(3) 0.2715(2) 0.0530(9) Uani 1 1 d . . . . .
H01I H -0.3251 0.0864 0.2156 0.064 Uiso 1 1 calc R U . . .
C01C C 0.8363(3) 0.1048(3) 1.0659(2) 0.0551(9) Uani 1 1 d . . . . .
H01J H 0.8678 0.1088 1.1226 0.083 Uiso 1 1 calc R U . . .
H01K H 0.8912 0.0615 1.0370 0.083 Uiso 1 1 calc R U . . .
H01L H 0.7461 0.0612 1.0577 0.083 Uiso 1 1 calc R U . . .
C01D C -0.4044(3) 0.0039(3) 0.3078(2) 0.0526(9) Uani 1 1 d . . . . .
H01M H -0.4804 -0.0394 0.2774 0.063 Uiso 1 1 calc R U . . .
C01E C -0.3281(4) 0.2943(4) 0.6462(2) 0.0666(12) Uani 1 1 d . . . . .
H01N H -0.3441 0.2802 0.6996 0.080 Uiso 1 1 calc R U . . .
C01F C -0.4168(4) 0.3399(3) 0.5948(3) 0.0712(13) Uani 1 1 d . . . . .
H01O H -0.4931 0.3598 0.6132 0.085 Uiso 1 1 calc R U . . .
C01G C -0.3965(3) 0.3568(3) 0.5181(3) 0.0645(11) Uani 1 1 d . . . . .
H01P H -0.4591 0.3876 0.4827 0.077 Uiso 1 1 calc R U . . .
C01H C 1.1358(3) 0.4754(4) 1.2059(2) 0.0695(12) Uani 1 1 d . . . . .
H01Q H 1.1365 0.5345 1.2492 0.104 Uiso 1 1 calc R U . . .
H01R H 1.2253 0.4749 1.1947 0.104 Uiso 1 1 calc R U . . .
H01S H 1.0967 0.3939 1.2214 0.104 Uiso 1 1 calc R U . . .


_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
N001 C00I 1.406(3) . ?
N001 C00B 1.394(3) . ?
N001 C005 1.427(3) . ?
O002 C011 1.225(3) . ?
C003 C00K 1.388(3) . ?
C003 C004 1.401(4) . ?
C003 C007 1.490(4) . ?
C004 C00A 1.373(4) . ?
C004 H004 0.9500 . ?
C005 C00N 1.397(4) . ?
C005 C00L 1.396(4) . ?
C006 C00A 1.396(4) . ?
C006 C00G 1.393(4) . ?
C006 C00S 1.497(4) . ?
C007 C00D 1.399(4) . ?
C007 C00F 1.383(4) . ?
C008 C00B 1.372(4) . ?
C008 C00H 1.438(4) . ?
C008 C00T 1.519(4) . ?
C009 C013 1.388(4) . ?
C009 C00U 1.386(4) . ?
C009 C00R 1.501(4) . ?
C00A H00A 0.9500 . ?
C00B C00O 1.496(4) . ?
C00C C00H 1.372(4) . ?
C00C C00I 1.424(4) . ?
C00C C00M 1.509(4) . ?
C00D C00L 1.381(4) . ?
C00D H00D 0.9500 . ?
C00E C017 1.390(4) . ?
C00E C012 1.384(4) . ?
C00E C00S 1.506(4) . ?
C00F C00N 1.401(4) . ?
C00F H00F 0.9500 . ?
C00G C00K 1.375(4) . ?
C00G H00G 0.9500 . ?
C00H C00P 1.507(4) . ?
C00I C00J 1.417(4) . ?
C00J C00N 1.432(4) . ?
C00J C011 1.444(4) . ?
C00K H00K 0.9500 . ?
C00L H00L 0.9500 . ?
C00M C016 1.519(4) . ?
C00M H00B 0.9900 . ?
C00M H00C 0.9900 . ?
C00O C00W 1.525(4) . ?
C00O H00E 0.9900 . ?
C00O H00H 0.9900 . ?
C00P C00V 1.533(4) . ?
C00P H00I 0.9900 . ?
C00P H00J 0.9900 . ?
C00Q C00X 1.392(4) . ?
C00Q C014 1.395(4) . ?
C00Q C00R 1.499(4) . ?
C00R C00S 1.354(4) . ?
C00T C00Z 1.527(4) . ?
C00T H00M 0.9900 . ?
C00T H00N 0.9900 . ?
C00U C00Y 1.387(4) . ?
C00U H00U 0.9500 . ?
C00V C01H 1.497(4) . ?
C00V H00O 0.9900 . ?
C00V H00P 0.9900 . ?
C00W C01A 1.523(4) . ?
C00W H00Q 0.9900 . ?
C00W H00R 0.9900 . ?
C00X C018 1.382(4) . ?
C00X H00X 0.9500 . ?
C00Y C010 1.359(4) . ?
C00Y H00Y 0.9500 . ?
C00Z C019 1.517(4) . ?
C00Z H00S 0.9900 . ?
C00Z H00T 0.9900 . ?
C010 C015 1.381(4) . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C012 C01G 1.371(4) . ?
C012 H012 0.9500 . ?
C013 C015 1.385(4) . ?
C013 H013 0.9500 . ?
C014 C01B 1.396(4) . ?
C014 H014 0.9500 . ?
C015 H015 0.9500 . ?
C016 C01C 1.511(4) . ?
C016 H01A 0.9900 . ?
C016 H01B 0.9900 . ?
C017 C01E 1.400(5) . ?
C017 H017 0.9500 . ?
C018 C01D 1.371(5) . ?
C018 H018 0.9500 . ?
C019 H01C 0.9800 . ?
C019 H01D 0.9800 . ?
C019 H01E 0.9800 . ?
C01A H01F 0.9800 . ?
C01A H01G 0.9800 . ?
C01A H01H 0.9800 . ?
C01B C01D 1.363(5) . ?
C01B H01I 0.9500 . ?
C01C H01J 0.9800 . ?
C01C H01K 0.9800 . ?
C01C H01L 0.9800 . ?
C01D H01M 0.9500 . ?
C01E C01F 1.369(6) . ?
C01E H01N 0.9500 . ?
C01F C01G 1.354(6) . ?
C01F H01O 0.9500 . ?
C01G H01P 0.9500 . ?
C01H H01Q 0.9800 . ?
C01H H01R 0.9800 . ?
C01H H01S 0.9800 . ?

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
C00I N001 C00B 121.9(2) . . ?
C00I N001 C005 108.4(2) . . ?
C00B N001 C005 129.7(2) . . ?
C00K C003 C004 116.6(2) . . ?
C00K C003 C007 121.7(2) . . ?
C004 C003 C007 121.5(2) . . ?
C00A C004 C003 121.8(2) . . ?
C00A C004 H004 119.1 . . ?
C003 C004 H004 119.1 . . ?
C00N C005 C00L 120.2(2) . . ?
C00N C005 N001 107.2(2) . . ?
C00L C005 N001 132.5(2) . . ?
C00A C006 C00G 117.0(3) . . ?
C00A C006 C00S 122.6(2) . . ?
C00G C006 C00S 120.2(2) . . ?
C00D C007 C00F 118.0(3) . . ?
C00D C007 C003 122.0(2) . . ?
C00F C007 C003 119.9(2) . . ?
C00B C008 C00H 120.7(2) . . ?
C00B C008 C00T 120.1(2) . . ?
C00H C008 C00T 119.2(2) . . ?
C013 C009 C00U 117.6(3) . . ?
C013 C009 C00R 120.3(3) . . ?
C00U C009 C00R 122.2(3) . . ?
C004 C00A C006 121.2(2) . . ?
C004 C00A H00A 119.4 . . ?
C006 C00A H00A 119.4 . . ?
C008 C00B N001 118.9(2) . . ?
C008 C00B C00O 122.5(2) . . ?
N001 C00B C00O 118.6(2) . . ?
C00H C00C C00I 120.0(2) . . ?
C00H C00C C00M 122.1(2) . . ?
C00I C00C C00M 117.9(2) . . ?
C00L C00D C007 123.1(2) . . ?
C00L C00D H00D 118.4 . . ?
C007 C00D H00D 118.4 . . ?
C017 C00E C012 117.9(3) . . ?
C017 C00E C00S 120.3(3) . . ?
C012 C00E C00S 121.6(3) . . ?
C00N C00F C007 120.3(2) . . ?
C00N C00F H00F 119.8 . . ?
C007 C00F H00F 119.8 . . ?
C00K C00G C006 121.5(2) . . ?
C00K C00G H00G 119.3 . . ?
C006 C00G H00G 119.3 . . ?
C00C C00H C008 119.8(2) . . ?
C00C C00H C00P 121.2(2) . . ?
C008 C00H C00P 118.9(2) . . ?
N001 C00I C00C 118.4(2) . . ?
N001 C00I C00J 108.5(2) . . ?
C00C C00I C00J 133.1(2) . . ?
C00N C00J C011 122.6(3) . . ?
C00N C00J C00I 106.6(2) . . ?
C011 C00J C00I 130.7(2) . . ?
C00G C00K C003 121.8(3) . . ?
C00G C00K H00K 119.1 . . ?
C003 C00K H00K 119.1 . . ?
C00D C00L C005 118.1(3) . . ?
C00D C00L H00L 121.0 . . ?
C005 C00L H00L 121.0 . . ?
C00C C00M C016 114.9(2) . . ?
C00C C00M H00B 108.5 . . ?
C016 C00M H00B 108.5 . . ?
C00C C00M H00C 108.5 . . ?
C016 C00M H00C 108.5 . . ?
H00B C00M H00C 107.5 . . ?
C005 C00N C00F 120.2(2) . . ?
C005 C00N C00J 109.2(2) . . ?
C00F C00N C00J 130.6(2) . . ?
C00B C00O C00W 116.0(2) . . ?
C00B C00O H00E 108.3 . . ?
C00W C00O H00E 108.3 . . ?
C00B C00O H00H 108.3 . . ?
C00W C00O H00H 108.3 . . ?
H00E C00O H00H 107.4 . . ?
C00H C00P C00V 115.5(2) . . ?
C00H C00P H00I 108.4 . . ?
C00V C00P H00I 108.4 . . ?
C00H C00P H00J 108.4 . . ?
C00V C00P H00J 108.4 . . ?
H00I C00P H00J 107.5 . . ?
C00X C00Q C014 117.5(3) . . ?
C00X C00Q C00R 121.9(3) . . ?
C014 C00Q C00R 120.5(3) . . ?
C00S C00R C00Q 121.5(3) . . ?
C00S C00R C009 121.8(3) . . ?
C00Q C00R C009 116.7(2) . . ?
C00R C00S C006 122.2(3) . . ?
C00R C00S C00E 123.5(3) . . ?
C006 C00S C00E 114.3(2) . . ?
C008 C00T C00Z 115.5(2) . . ?
C008 C00T H00M 108.4 . . ?
C00Z C00T H00M 108.4 . . ?
C008 C00T H00N 108.4 . . ?
C00Z C00T H00N 108.4 . . ?
H00M C00T H00N 107.5 . . ?
C009 C00U C00Y 121.3(3) . . ?
C009 C00U H00U 119.3 . . ?
C00Y C00U H00U 119.3 . . ?
C01H C00V C00P 111.3(3) . . ?
C01H C00V H00O 109.4 . . ?
C00P C00V H00O 109.4 . . ?
C01H C00V H00P 109.4 . . ?
C00P C00V H00P 109.4 . . ?
H00O C00V H00P 108.0 . . ?
C00O C00W C01A 110.8(2) . . ?
C00O C00W H00Q 109.5 . . ?
C01A C00W H00Q 109.5 . . ?
C00O C00W H00R 109.5 . . ?
C01A C00W H00R 109.5 . . ?
H00Q C00W H00R 108.1 . . ?
C00Q C00X C018 121.1(3) . . ?
C00Q C00X H00X 119.4 . . ?
C018 C00X H00X 119.4 . . ?
C010 C00Y C00U 120.3(3) . . ?
C010 C00Y H00Y 119.8 . . ?
C00U C00Y H00Y 119.8 . . ?
C019 C00Z C00T 112.4(2) . . ?
C019 C00Z H00S 109.1 . . ?
C00T C00Z H00S 109.1 . . ?
C019 C00Z H00T 109.1 . . ?
C00T C00Z H00T 109.1 . . ?
H00S C00Z H00T 107.9 . . ?
C00Y C010 C015 119.5(3) . . ?
C00Y C010 H010 120.2 . . ?
C015 C010 H010 120.2 . . ?
O002 C011 C00J 124.8(3) . . ?
O002 C011 H011 117.6 . . ?
C00J C011 H011 117.6 . . ?
C00E C012 C01G 121.5(3) . . ?
C00E C012 H012 119.2 . . ?
C01G C012 H012 119.2 . . ?
C009 C013 C015 120.9(3) . . ?
C009 C013 H013 119.6 . . ?
C015 C013 H013 119.6 . . ?
C00Q C014 C01B 120.5(3) . . ?
C00Q C014 H014 119.8 . . ?
C01B C014 H014 119.8 . . ?
C013 C015 C010 120.3(3) . . ?
C013 C015 H015 119.9 . . ?
C010 C015 H015 119.9 . . ?
C00M C016 C01C 112.1(3) . . ?
C00M C016 H01A 109.2 . . ?
C01C C016 H01A 109.2 . . ?
C00M C016 H01B 109.2 . . ?
C01C C016 H01B 109.2 . . ?
H01A C016 H01B 107.9 . . ?
C00E C017 C01E 119.9(3) . . ?
C00E C017 H017 120.0 . . ?
C01E C017 H017 120.0 . . ?
C01D C018 C00X 120.6(3) . . ?
C01D C018 H018 119.7 . . ?
C00X C018 H018 119.7 . . ?
C00Z C019 H01C 109.5 . . ?
C00Z C019 H01D 109.5 . . ?
H01C C019 H01D 109.5 . . ?
C00Z C019 H01E 109.5 . . ?
H01C C019 H01E 109.5 . . ?
H01D C019 H01E 109.5 . . ?
C00W C01A H01F 109.5 . . ?
C00W C01A H01G 109.5 . . ?
H01F C01A H01G 109.5 . . ?
C00W C01A H01H 109.5 . . ?
H01F C01A H01H 109.5 . . ?
H01G C01A H01H 109.5 . . ?
C01D C01B C014 120.7(3) . . ?
C01D C01B H01I 119.6 . . ?
C014 C01B H01I 119.6 . . ?
C016 C01C H01J 109.5 . . ?
C016 C01C H01K 109.5 . . ?
H01J C01C H01K 109.5 . . ?
C016 C01C H01L 109.5 . . ?
H01J C01C H01L 109.5 . . ?
H01K C01C H01L 109.5 . . ?
C01B C01D C018 119.5(3) . . ?
C01B C01D H01M 120.3 . . ?
C018 C01D H01M 120.3 . . ?
C01F C01E C017 119.9(4) . . ?
C01F C01E H01N 120.0 . . ?
C017 C01E H01N 120.0 . . ?
C01G C01F C01E 120.4(4) . . ?
C01G C01F H01O 119.8 . . ?
C01E C01F H01O 119.8 . . ?
C01F C01G C012 120.2(4) . . ?
C01F C01G H01P 119.9 . . ?
C012 C01G H01P 119.9 . . ?
C00V C01H H01Q 109.5 . . ?
C00V C01H H01R 109.5 . . ?
H01Q C01H H01R 109.5 . . ?
C00V C01H H01S 109.5 . . ?
H01Q C01H H01S 109.5 . . ?
H01R C01H H01S 109.5 . . ?

_refine_diff_density_max         0.309
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.064

_shelxl_version_number           2014/6


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethyl acetate and ethanol mixture'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1442235'
_audit_update_record             
;
2015-12-13 deposited with the CCDC.
2016-03-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        PITE1
_chemical_name_common            PITE1
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H52 N2'
_chemical_formula_sum            'C51 H52 N2'
_chemical_formula_weight         692.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.1338(2)
_cell_length_b                   13.6605(2)
_cell_length_c                   16.0445(3)
_cell_angle_alpha                90.8230(10)
_cell_angle_beta                 91.3970(10)
_cell_angle_gamma                101.4320(10)
_cell_volume                     1961.23(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    11623
_cell_measurement_theta_min      1.3
_cell_measurement_theta_max      30.3

_exptl_crystal_description       Plate
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             744
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_type   'Multi Scans'
_exptl_absorpt_correction_T_min  0.7054
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_process_details   
'SADABS-2014/4 - Bruker AXS area detector scaling and absorption correction'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX 2 CCD area detector'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43635
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_sigmaI/netI    0.0829
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.27
_diffrn_reflns_theta_max         30.28
_reflns_number_total             11623
_reflns_number_gt                6311
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Smart APEX II'
_computing_cell_refinement       'Bruker Smart APEX II'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0577P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11623
_refine_ls_number_parameters     482
_refine_ls_number_restraints     140
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_ref         0.1480
_refine_ls_wR_factor_gt          0.1193
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.041
_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
N001 N 0.82827(14) 0.22711(9) 0.21683(7) 0.0270(3) Uani 1 1 d U . .
N002 N 0.76378(15) 0.48484(9) 0.39766(7) 0.0291(3) Uani 1 1 d U . .
C003 C 0.70451(18) 0.61245(10) 0.63376(9) 0.0247(3) Uani 1 1 d U . .
C004 C 0.81341(17) 0.24406(11) 0.30343(9) 0.0253(3) Uani 1 1 d U . .
C005 C 0.66622(17) 0.61063(11) 0.78692(9) 0.0255(3) Uani 1 1 d U . .
C006 C 0.83030(18) 0.50806(11) 0.54877(9) 0.0269(3) Uani 1 1 d U . .
H006 H 0.9014 0.4661 0.5447 0.032 Uiso 1 1 calc R . .
C007 C 0.80883(18) 0.34524(11) 0.31659(9) 0.0260(3) Uani 1 1 d U . .
C008 C 0.65129(18) 0.49983(11) 0.78785(9) 0.0269(4) Uani 1 1 d U . .
C009 C 0.82271(17) 0.39152(11) 0.23696(9) 0.0265(3) Uani 1 1 d U . .
C00A C 0.82902(18) 0.13154(11) 0.18410(9) 0.0282(4) Uani 1 1 d U . .
C00B C 0.80855(18) 0.55130(11) 0.62512(9) 0.0264(3) Uani 1 1 d U . .
H00B H 0.8660 0.5389 0.6726 0.032 Uiso 1 1 calc R . .
C00C C 0.74838(18) 0.52580(10) 0.47776(9) 0.0253(3) Uani 1 1 d U . .
C00D C 0.66117(18) 0.65929(11) 0.87047(9) 0.0271(3) Uani 1 1 d U . .
C00E C 0.68172(17) 0.66108(11) 0.71471(9) 0.0247(3) Uani 1 1 d U . .
C00F C 0.83448(18) 0.31876(11) 0.17566(9) 0.0272(4) Uani 1 1 d U . .
C00G C 0.62539(19) 0.63116(11) 0.56213(9) 0.0276(4) Uani 1 1 d U . .
H00G H 0.5550 0.6736 0.5660 0.033 Uiso 1 1 calc R . .
C00H C 0.64743(19) 0.58909(11) 0.48559(9) 0.0296(4) Uani 1 1 d U . .
H00H H 0.5928 0.6037 0.4378 0.036 Uiso 1 1 calc R . .
C00I C 0.67797(18) 0.76958(11) 0.71017(9) 0.0260(3) Uani 1 1 d U . .
C00J C 0.56694(18) 0.81057(12) 0.74715(10) 0.0306(4) Uani 1 1 d U . .
H00J H 0.4905 0.7688 0.7766 0.037 Uiso 1 1 calc R . .
C00K C 0.80165(18) 0.16047(11) 0.35745(9) 0.0273(3) Uani 1 1 d U . .
C00L C 0.78934(18) 0.39606(11) 0.39374(9) 0.0273(4) Uani 1 1 d U . .
H00L H 0.7958 0.3618 0.4444 0.033 Uiso 1 1 calc R . .
C00M C 0.80557(18) 0.06744(11) 0.32477(10) 0.0290(4) Uani 1 1 d U . .
C00N C 0.81567(18) 0.05284(11) 0.23617(10) 0.0299(4) Uani 1 1 d U . .
C00O C 0.82684(18) 0.49072(11) 0.21369(10) 0.0305(4) Uani 1 1 d U . .
H00O H 0.8209 0.5405 0.2548 0.037 Uiso 1 1 calc R . .
C00P C 0.78593(19) 0.83178(11) 0.66535(9) 0.0308(4) Uani 1 1 d U . .
H00P H 0.8615 0.8048 0.6390 0.037 Uiso 1 1 calc R . .
C00Q C 0.5330(2) 0.43722(11) 0.74593(9) 0.0327(4) Uani 1 1 d U . .
H00Q H 0.4597 0.4649 0.7165 0.039 Uiso 1 1 calc R . .
C00R C 0.76165(19) 0.74579(12) 0.89495(9) 0.0322(4) Uani 1 1 d U . .
H00R H 0.8378 0.7748 0.8583 0.039 Uiso 1 1 calc R . .
C00S C 0.7558(2) 0.45794(12) 0.83150(9) 0.0332(4) Uani 1 1 d U . .
H00S H 0.8355 0.5000 0.8616 0.040 Uiso 1 1 calc R . .
C00T C 0.55387(19) 0.61666(12) 0.92652(9) 0.0328(4) Uani 1 1 d U . .
H00T H 0.4865 0.5563 0.9115 0.039 Uiso 1 1 calc R . .
C00U C 0.83696(19) 0.11870(12) 0.09091(9) 0.0327(4) Uani 1 1 d U . .
H00A H 0.8762 0.0577 0.0786 0.039 Uiso 1 1 calc R . .
H00C H 0.9079 0.1763 0.0690 0.039 Uiso 1 1 calc R . .
C00V C 0.80942(19) -0.05241(11) 0.20163(10) 0.0338(4) Uani 1 1 d U . .
H00D H 0.7404 -0.1002 0.2354 0.041 Uiso 1 1 calc R . .
H00E H 0.7676 -0.0567 0.1439 0.041 Uiso 1 1 calc R . .
C00W C 0.78459(19) 0.17594(11) 0.44996(9) 0.0315(4) Uani 1 1 d U . .
H00F H 0.7376 0.1113 0.4741 0.038 Uiso 1 1 calc R . .
H00I H 0.7161 0.2229 0.4580 0.038 Uiso 1 1 calc R . .
C00X C 0.8493(2) 0.44229(12) 0.07080(10) 0.0358(4) Uani 1 1 d U . .
H00X H 0.8579 0.4606 0.0140 0.043 Uiso 1 1 calc R . .
C00Y C 0.83950(19) 0.51531(12) 0.13102(10) 0.0346(4) Uani 1 1 d U . .
H00Y H 0.8416 0.5822 0.1148 0.042 Uiso 1 1 calc R . .
C00Z C 0.84671(19) 0.34480(12) 0.09140(10) 0.0339(4) Uani 1 1 d U . .
H00Z H 0.8531 0.2960 0.0496 0.041 Uiso 1 1 calc R . .
C010 C 0.5440(2) 0.66099(13) 1.00369(10) 0.0376(4) Uani 1 1 d U . .
H010 H 0.4691 0.6316 1.0408 0.045 Uiso 1 1 calc R . .
C011 C 0.7889(2) -0.02220(12) 0.38059(10) 0.0345(4) Uani 1 1 d U . .
H01A H 0.8348 -0.0006 0.4361 0.041 Uiso 1 1 calc R . .
H01B H 0.8436 -0.0712 0.3566 0.041 Uiso 1 1 calc R . .
C012 C 0.9313(2) 0.21663(12) 0.49782(9) 0.0371(4) Uani 1 1 d U . .
H01C H 0.9975 0.1677 0.4933 0.045 Uiso 1 1 calc R . .
H01D H 0.9818 0.2791 0.4718 0.045 Uiso 1 1 calc R . .
C013 C 0.6257(2) -0.07285(12) 0.39114(10) 0.0367(4) Uani 1 1 d U . .
H01E H 0.5714 -0.0244 0.4165 0.044 Uiso 1 1 calc R . .
H01F H 0.5790 -0.0930 0.3356 0.044 Uiso 1 1 calc R . .
C014 C 0.7847(2) 0.93277(12) 0.65863(10) 0.0369(4) Uani 1 1 d U . .
H014 H 0.8588 0.9743 0.6275 0.044 Uiso 1 1 calc R . .
C015 C 0.6424(2) 0.74754(13) 1.02681(10) 0.0401(4) Uani 1 1 d U . .
H015 H 0.6355 0.7780 1.0798 0.048 Uiso 1 1 calc R . .
C016 C 0.5218(2) 0.33467(12) 0.74695(10) 0.0405(4) Uani 1 1 d U . .
H016 H 0.4404 0.2922 0.7184 0.049 Uiso 1 1 calc R . .
C017 C 0.5669(2) 0.91132(12) 0.74143(11) 0.0385(4) Uani 1 1 d U . .
H017 H 0.4918 0.9386 0.7680 0.046 Uiso 1 1 calc R . .
C018 C 0.6852(2) 0.11062(13) 0.04583(10) 0.0394(4) Uani 1 1 d U . .
H01G H 0.6138 0.0533 0.0679 0.047 Uiso 1 1 calc R . .
H01H H 0.6462 0.1719 0.0575 0.047 Uiso 1 1 calc R . .
C019 C 0.7517(2) 0.79012(13) 0.97242(10) 0.0388(4) Uani 1 1 d U . .
H019 H 0.8199 0.8498 0.9882 0.047 Uiso 1 1 calc R . .
C01A C 0.7451(2) 0.35561(13) 0.83156(11) 0.0430(5) Uani 1 1 d U . .
H01I H 0.8184 0.3278 0.8608 0.052 Uiso 1 1 calc R . .
C01B C 0.6760(2) 0.97290(13) 0.69711(11) 0.0403(4) Uani 1 1 d U . .
H01J H 0.6759 1.0422 0.6933 0.048 Uiso 1 1 calc R . .
C01C C 0.6280(2) 0.29353(13) 0.78918(11) 0.0461(5) Uani 1 1 d U . .
H01K H 0.6206 0.2232 0.7891 0.055 Uiso 1 1 calc R . .
C01D C 0.9605(2) -0.08367(14) 0.20115(12) 0.0470(5) Uani 1 1 d U . .
H01L H 1.0218 -0.0462 0.1576 0.056 Uiso 1 1 calc R . .
H01M H 1.0125 -0.0649 0.2556 0.056 Uiso 1 1 calc R . .
C01E C 0.6100(2) -0.16407(13) 0.44542(11) 0.0513(5) Uani 1 1 d U . .
H01N H 0.6729 -0.2087 0.4243 0.077 Uiso 1 1 calc R . .
H01O H 0.5055 -0.1992 0.4442 0.077 Uiso 1 1 calc R . .
H01P H 0.6416 -0.1432 0.5029 0.077 Uiso 1 1 calc R . .
C01F C 0.9089(3) 0.23764(14) 0.58962(10) 0.0532(6) Uani 1 1 d U . .
H01Q H 0.8427 0.2857 0.5946 0.080 Uiso 1 1 calc R . .
H01R H 1.0057 0.2654 0.6169 0.080 Uiso 1 1 calc R . .
H01S H 0.8639 0.1753 0.6165 0.080 Uiso 1 1 calc R . .
C01G C 0.6950(3) 0.09684(15) -0.04776(11) 0.0546(6) Uani 1 1 d U . .
H01T H 0.7666 0.1530 -0.0698 0.082 Uiso 1 1 calc R . .
H01U H 0.5964 0.0943 -0.0742 0.082 Uiso 1 1 calc R . .
H01V H 0.7284 0.0343 -0.0597 0.082 Uiso 1 1 calc R . .
C01H C 0.9503(3) -0.19414(14) 0.18529(13) 0.0571(6) Uani 1 1 d U . .
H01W H 0.8812 -0.2321 0.2244 0.086 Uiso 1 1 calc R . .
H01$ H 1.0494 -0.2104 0.1932 0.086 Uiso 1 1 calc R . .
H01 H 0.9136 -0.2115 0.1280 0.086 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
N001 C00A 1.4015(18) . ?
N001 C00F 1.4157(19) . ?
N001 C004 1.4195(18) . ?
N002 C00L 1.2806(19) . ?
N002 C00C 1.4157(18) . ?
C003 C00B 1.392(2) . ?
C003 C00G 1.396(2) . ?
C003 C00E 1.4881(19) . ?
C004 C007 1.404(2) . ?
C004 C00K 1.432(2) . ?
C005 C00E 1.353(2) . ?
C005 C008 1.493(2) . ?
C005 C00D 1.494(2) . ?
C006 C00B 1.388(2) . ?
C006 C00C 1.398(2) . ?
C006 H006 0.9500 . ?
C007 C009 1.431(2) . ?
C007 C00L 1.443(2) . ?
C008 C00S 1.387(2) . ?
C008 C00Q 1.390(2) . ?
C009 C00O 1.404(2) . ?
C009 C00F 1.409(2) . ?
C00A C00N 1.359(2) . ?
C00A C00U 1.508(2) . ?
C00B H00B 0.9500 . ?
C00C C00H 1.390(2) . ?
C00D C00R 1.390(2) . ?
C00D C00T 1.393(2) . ?
C00E C00I 1.492(2) . ?
C00F C00Z 1.404(2) . ?
C00G C00H 1.384(2) . ?
C00G H00G 0.9500 . ?
C00H H00H 0.9500 . ?
C00I C00P 1.390(2) . ?
C00I C00J 1.392(2) . ?
C00J C017 1.381(2) . ?
C00J H00J 0.9500 . ?
C00K C00M 1.375(2) . ?
C00K C00W 1.512(2) . ?
C00L H00L 0.9500 . ?
C00M C00N 1.440(2) . ?
C00M C011 1.513(2) . ?
C00N C00V 1.523(2) . ?
C00O C00Y 1.375(2) . ?
C00O H00O 0.9500 . ?
C00P C014 1.388(2) . ?
C00P H00P 0.9500 . ?
C00Q C016 1.385(2) . ?
C00Q H00Q 0.9500 . ?
C00R C019 1.388(2) . ?
C00R H00R 0.9500 . ?
C00S C01A 1.382(2) . ?
C00S H00S 0.9500 . ?
C00T C010 1.383(2) . ?
C00T H00T 0.9500 . ?
C00U C018 1.532(2) . ?
C00U H00A 0.9900 . ?
C00U H00C 0.9900 . ?
C00V C01D 1.523(2) . ?
C00V H00D 0.9900 . ?
C00V H00E 0.9900 . ?
C00W C012 1.529(2) . ?
C00W H00F 0.9900 . ?
C00W H00I 0.9900 . ?
C00X C00Z 1.373(2) . ?
C00X C00Y 1.396(2) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C010 C015 1.376(2) . ?
C010 H010 0.9500 . ?
C011 C013 1.528(2) . ?
C011 H01A 0.9900 . ?
C011 H01B 0.9900 . ?
C012 C01F 1.523(2) . ?
C012 H01C 0.9900 . ?
C012 H01D 0.9900 . ?
C013 C01E 1.516(2) . ?
C013 H01E 0.9900 . ?
C013 H01F 0.9900 . ?
C014 C01B 1.380(2) . ?
C014 H014 0.9500 . ?
C015 C019 1.387(2) . ?
C015 H015 0.9500 . ?
C016 C01C 1.382(3) . ?
C016 H016 0.9500 . ?
C017 C01B 1.388(2) . ?
C017 H017 0.9500 . ?
C018 C01G 1.518(2) . ?
C018 H01G 0.9900 . ?
C018 H01H 0.9900 . ?
C019 H019 0.9500 . ?
C01A C01C 1.384(3) . ?
C01A H01I 0.9500 . ?
C01B H01J 0.9500 . ?
C01C H01K 0.9500 . ?
C01D C01H 1.511(2) . ?
C01D H01L 0.9900 . ?
C01D H01M 0.9900 . ?
C01E H01N 0.9800 . ?
C01E H01O 0.9800 . ?
C01E H01P 0.9800 . ?
C01F H01Q 0.9800 . ?
C01F H01R 0.9800 . ?
C01F H01S 0.9800 . ?
C01G H01T 0.9800 . ?
C01G H01U 0.9800 . ?
C01G H01V 0.9800 . ?
C01H H01W 0.9800 . ?
C01H H01$ 0.9800 . ?
C01H H01 0.9800 . ?

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
C00A N001 C00F 130.03(12) . . ?
C00A N001 C004 121.60(12) . . ?
C00F N001 C004 108.32(11) . . ?
C00L N002 C00C 117.48(12) . . ?
C00B C003 C00G 117.51(13) . . ?
C00B C003 C00E 122.28(13) . . ?
C00G C003 C00E 120.15(14) . . ?
C007 C004 N001 108.48(13) . . ?
C007 C004 C00K 133.46(13) . . ?
N001 C004 C00K 118.03(12) . . ?
C00E C005 C008 121.26(13) . . ?
C00E C005 C00D 123.74(14) . . ?
C008 C005 C00D 115.00(12) . . ?
C00B C006 C00C 120.48(15) . . ?
C00B C006 H006 119.8 . . ?
C00C C006 H006 119.8 . . ?
C004 C007 C009 107.10(12) . . ?
C004 C007 C00L 128.40(14) . . ?
C009 C007 C00L 124.47(14) . . ?
C00S C008 C00Q 119.05(15) . . ?
C00S C008 C005 119.97(14) . . ?
C00Q C008 C005 120.98(14) . . ?
C00O C009 C00F 119.73(14) . . ?
C00O C009 C007 131.46(14) . . ?
C00F C009 C007 108.81(13) . . ?
C00N C00A N001 119.55(14) . . ?
C00N C00A C00U 121.96(13) . . ?
N001 C00A C00U 118.41(13) . . ?
C006 C00B C003 121.50(14) . . ?
C006 C00B H00B 119.3 . . ?
C003 C00B H00B 119.3 . . ?
C00H C00C C006 118.23(13) . . ?
C00H C00C N002 117.66(14) . . ?
C006 C00C N002 124.09(14) . . ?
C00R C00D C00T 118.43(14) . . ?
C00R C00D C005 122.11(14) . . ?
C00T C00D C005 119.46(14) . . ?
C005 C00E C003 122.41(13) . . ?
C005 C00E C00I 122.65(13) . . ?
C003 C00E C00I 114.95(12) . . ?
C00Z C00F C009 120.16(14) . . ?
C00Z C00F N001 132.55(14) . . ?
C009 C00F N001 107.29(12) . . ?
C00H C00G C003 121.35(15) . . ?
C00H C00G H00G 119.3 . . ?
C003 C00G H00G 119.3 . . ?
C00G C00H C00C 120.90(15) . . ?
C00G C00H H00H 119.5 . . ?
C00C C00H H00H 119.5 . . ?
C00P C00I C00J 118.49(14) . . ?
C00P C00I C00E 119.19(14) . . ?
C00J C00I C00E 122.29(14) . . ?
C017 C00J C00I 120.64(16) . . ?
C017 C00J H00J 119.7 . . ?
C00I C00J H00J 119.7 . . ?
C00M C00K C004 119.81(14) . . ?
C00M C00K C00W 120.89(14) . . ?
C004 C00K C00W 119.30(13) . . ?
N002 C00L C007 123.56(14) . . ?
N002 C00L H00L 118.2 . . ?
C007 C00L H00L 118.2 . . ?
C00K C00M C00N 120.38(14) . . ?
C00K C00M C011 120.49(14) . . ?
C00N C00M C011 119.00(13) . . ?
C00A C00N C00M 120.56(14) . . ?
C00A C00N C00V 120.50(14) . . ?
C00M C00N C00V 118.94(14) . . ?
C00Y C00O C009 119.51(15) . . ?
C00Y C00O H00O 120.2 . . ?
C009 C00O H00O 120.2 . . ?
C014 C00P C00I 120.85(16) . . ?
C014 C00P H00P 119.6 . . ?
C00I C00P H00P 119.6 . . ?
C016 C00Q C008 120.12(17) . . ?
C016 C00Q H00Q 119.9 . . ?
C008 C00Q H00Q 119.9 . . ?
C019 C00R C00D 120.53(15) . . ?
C019 C00R H00R 119.7 . . ?
C00D C00R H00R 119.7 . . ?
C01A C00S C008 120.63(17) . . ?
C01A C00S H00S 119.7 . . ?
C008 C00S H00S 119.7 . . ?
C010 C00T C00D 120.93(15) . . ?
C010 C00T H00T 119.5 . . ?
C00D C00T H00T 119.5 . . ?
C00A C00U C018 112.93(14) . . ?
C00A C00U H00A 109.0 . . ?
C018 C00U H00A 109.0 . . ?
C00A C00U H00C 109.0 . . ?
C018 C00U H00C 109.0 . . ?
H00A C00U H00C 107.8 . . ?
C01D C00V C00N 113.98(14) . . ?
C01D C00V H00D 108.8 . . ?
C00N C00V H00D 108.8 . . ?
C01D C00V H00E 108.8 . . ?
C00N C00V H00E 108.8 . . ?
H00D C00V H00E 107.7 . . ?
C00K C00W C012 114.26(14) . . ?
C00K C00W H00F 108.7 . . ?
C012 C00W H00F 108.7 . . ?
C00K C00W H00I 108.7 . . ?
C012 C00W H00I 108.7 . . ?
H00F C00W H00I 107.6 . . ?
C00Z C00X C00Y 121.84(15) . . ?
C00Z C00X H00X 119.1 . . ?
C00Y C00X H00X 119.1 . . ?
C00O C00Y C00X 120.19(15) . . ?
C00O C00Y H00Y 119.9 . . ?
C00X C00Y H00Y 119.9 . . ?
C00X C00Z C00F 118.55(15) . . ?
C00X C00Z H00Z 120.7 . . ?
C00F C00Z H00Z 120.7 . . ?
C015 C010 C00T 120.20(16) . . ?
C015 C010 H010 119.9 . . ?
C00T C010 H010 119.9 . . ?
C00M C011 C013 112.59(14) . . ?
C00M C011 H01A 109.1 . . ?
C013 C011 H01A 109.1 . . ?
C00M C011 H01B 109.1 . . ?
C013 C011 H01B 109.1 . . ?
H01A C011 H01B 107.8 . . ?
C01F C012 C00W 112.85(16) . . ?
C01F C012 H01C 109.0 . . ?
C00W C012 H01C 109.0 . . ?
C01F C012 H01D 109.0 . . ?
C00W C012 H01D 109.0 . . ?
H01C C012 H01D 107.8 . . ?
C01E C013 C011 112.29(15) . . ?
C01E C013 H01E 109.1 . . ?
C011 C013 H01E 109.1 . . ?
C01E C013 H01F 109.1 . . ?
C011 C013 H01F 109.1 . . ?
H01E C013 H01F 107.9 . . ?
C01B C014 C00P 120.09(16) . . ?
C01B C014 H014 120.0 . . ?
C00P C014 H014 120.0 . . ?
C010 C015 C019 119.69(15) . . ?
C010 C015 H015 120.2 . . ?
C019 C015 H015 120.2 . . ?
C01C C016 C00Q 120.51(17) . . ?
C01C C016 H016 119.7 . . ?
C00Q C016 H016 119.7 . . ?
C00J C017 C01B 120.36(17) . . ?
C00J C017 H017 119.8 . . ?
C01B C017 H017 119.8 . . ?
C01G C018 C00U 112.21(16) . . ?
C01G C018 H01G 109.2 . . ?
C00U C018 H01G 109.2 . . ?
C01G C018 H01H 109.2 . . ?
C00U C018 H01H 109.2 . . ?
H01G C018 H01H 107.9 . . ?
C015 C019 C00R 120.19(16) . . ?
C015 C019 H019 119.9 . . ?
C00R C019 H019 119.9 . . ?
C00S C01A C01C 120.18(18) . . ?
C00S C01A H01I 119.9 . . ?
C01C C01A H01I 119.9 . . ?
C014 C01B C017 119.54(16) . . ?
C014 C01B H01J 120.2 . . ?
C017 C01B H01J 120.2 . . ?
C016 C01C C01A 119.49(16) . . ?
C016 C01C H01K 120.3 . . ?
C01A C01C H01K 120.3 . . ?
C01H C01D C00V 113.82(16) . . ?
C01H C01D H01L 108.8 . . ?
C00V C01D H01L 108.8 . . ?
C01H C01D H01M 108.8 . . ?
C00V C01D H01M 108.8 . . ?
H01L C01D H01M 107.7 . . ?
C013 C01E H01N 109.5 . . ?
C013 C01E H01O 109.5 . . ?
H01N C01E H01O 109.5 . . ?
C013 C01E H01P 109.5 . . ?
H01N C01E H01P 109.5 . . ?
H01O C01E H01P 109.5 . . ?
C012 C01F H01Q 109.5 . . ?
C012 C01F H01R 109.5 . . ?
H01Q C01F H01R 109.5 . . ?
C012 C01F H01S 109.5 . . ?
H01Q C01F H01S 109.5 . . ?
H01R C01F H01S 109.5 . . ?
C018 C01G H01T 109.5 . . ?
C018 C01G H01U 109.5 . . ?
H01T C01G H01U 109.5 . . ?
C018 C01G H01V 109.5 . . ?
H01T C01G H01V 109.5 . . ?
H01U C01G H01V 109.5 . . ?
C01D C01H H01W 109.5 . . ?
C01D C01H H01$ 109.5 . . ?
H01W C01H H01$ 109.5 . . ?
C01D C01H H01 109.5 . . ?
H01W C01H H01 109.5 . . ?
H01$ C01H H01 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        30.28
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.050
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethyl acetate and Ethanol mixture'
