# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

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

data_nakazato_161104_1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1816896'
_audit_update_record             
;
2018-01-15 deposited with the CCDC.
2018-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H56 N2'
_chemical_formula_weight         733.00

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'

_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                   7.2956(4)
_cell_length_b                   10.3483(6)
_cell_length_c                   14.0315(7)
_cell_angle_alpha                96.970(2)
_cell_angle_beta                 98.026(2)
_cell_angle_gamma                100.566(2)
_cell_volume                     1019.36(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    101(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_F_000             394
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.068
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      101(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7579
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.322
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.833
_diffrn_measured_fraction_theta_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.833
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.833
_diffrn_reflns_point_group_measured_fraction_full 0.962
_reflns_number_total             3906
_reflns_number_gt                3391
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0502P)²+0.5690P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3906
_refine_ls_number_parameters     259
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1253
_refine_ls_wR_factor_gt          0.1191
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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 0.56799(16) 0.36095(12) 0.56409(8) 0.0163(3) Uani 1 1 d . . . . .
C002 C 0.66980(19) 0.47648(14) 0.61440(10) 0.0159(3) Uani 1 1 d . . . . .
C003 C 0.91229(18) 0.47136(14) 0.51402(10) 0.0145(3) Uani 1 1 d . . . . .
C004 C 0.63089(19) 0.29769(14) 0.49003(10) 0.0157(3) Uani 1 1 d . . . . .
C005 C 0.59343(19) 0.52880(14) 0.70076(10) 0.0154(3) Uani 1 1 d . . . . .
C006 C 0.83581(19) 0.54361(14) 0.58560(10) 0.0151(3) Uani 1 1 d . . . . .
C007 C 0.32407(19) 0.55826(14) 0.77771(10) 0.0173(3) Uani 1 1 d . . . . .
H19 H 0.1908 0.5423 0.7747 0.021 Uiso 1 1 calc R U . . .
C008 C 0.49306(19) 0.18247(14) 0.43134(10) 0.0159(3) Uani 1 1 d . . . . .
C009 C 0.90698(19) 0.26619(14) 0.40537(10) 0.0167(3) Uani 1 1 d . . . . .
H27 H 0.8503 0.1760 0.3807 0.020 Uiso 1 1 calc R U . . .
C00A C 0.70974(19) 0.59959(14) 0.78491(10) 0.0174(3) Uani 1 1 d . . . . .
H20 H 0.8430 0.6125 0.7888 0.021 Uiso 1 1 calc R U . . .
C00B C 0.6354(2) 0.65194(14) 0.86354(10) 0.0174(3) Uani 1 1 d . . . . .
H21 H 0.7187 0.6999 0.9200 0.021 Uiso 1 1 calc R U . . .
C00C C 0.39808(19) 0.50473(14) 0.69977(10) 0.0171(3) Uani 1 1 d . . . . .
H22 H 0.3154 0.4512 0.6452 0.020 Uiso 1 1 calc R U . . .
C00D C 0.20353(19) -0.02026(14) 0.31675(11) 0.0178(3) Uani 1 1 d . . . . .
C00E C 0.81434(19) 0.34202(14) 0.46850(10) 0.0150(3) Uani 1 1 d . . . . .
C00F C 0.3375(2) 0.05763(15) 0.27487(11) 0.0199(3) Uani 1 1 d . . . . .
H23 H 0.3315 0.0425 0.2063 0.024 Uiso 1 1 calc R U . . .
C00G C 1.07399(19) 0.32011(14) 0.37988(10) 0.0162(3) Uani 1 1 d . . . . .
H28 H 1.1323 0.2666 0.3384 0.019 Uiso 1 1 calc R U . . .
C00H C 0.4795(2) 0.15681(14) 0.33050(10) 0.0184(3) Uani 1 1 d . . . . .
H24 H 0.5686 0.2079 0.2994 0.022 Uiso 1 1 calc R U . . .
C00I C 0.2203(2) 0.00406(14) 0.41848(11) 0.0188(3) Uani 1 1 d . . . . .
H25 H 0.1334 -0.0489 0.4497 0.023 Uiso 1 1 calc R U . . .
C00J C 0.44005(19) 0.63511(14) 0.86077(10) 0.0161(3) Uani 1 1 d . . . . .
C00K C 0.3515(2) 0.70112(15) 0.94175(10) 0.0188(3) Uani 1 1 d . . . . .
C00L C 0.0477(2) -0.13120(15) 0.25561(11) 0.0211(3) Uani 1 1 d . . . . .
C00M C 0.36107(19) 0.10376(15) 0.47451(10) 0.0180(3) Uani 1 1 d . . . . .
H26 H 0.3678 0.1187 0.5432 0.022 Uiso 1 1 calc R U . . .
C00N C 0.2595(2) 0.81043(16) 0.90178(12) 0.0263(4) Uani 1 1 d . . . . .
H1 H 0.1982 0.8520 0.9517 0.039 Uiso 1 1 calc R U . . .
H2 H 0.1648 0.7710 0.8440 0.039 Uiso 1 1 calc R U . . .
H3 H 0.3568 0.8778 0.8842 0.039 Uiso 1 1 calc R U . . .
C00O C 0.1995(2) 0.59807(16) 0.97224(11) 0.0253(4) Uani 1 1 d . . . . .
H4 H 0.2571 0.5273 0.9963 0.038 Uiso 1 1 calc R U . . .
H5 H 0.1007 0.5598 0.9160 0.038 Uiso 1 1 calc R U . . .
H6 H 0.1437 0.6413 1.0238 0.038 Uiso 1 1 calc R U . . .
C00P C 0.4976(2) 0.76385(19) 1.03206(12) 0.0309(4) Uani 1 1 d . . . . .
H7 H 0.4345 0.8027 1.0823 0.046 Uiso 1 1 calc R U . . .
H8 H 0.5923 0.8336 1.0150 0.046 Uiso 1 1 calc R U . . .
H9 H 0.5598 0.6955 1.0568 0.046 Uiso 1 1 calc R U . . .
C00Q C 0.0173(3) -0.11370(19) 0.14805(13) 0.0360(4) Uani 1 1 d . . . . .
H10 H -0.0817 -0.1867 0.1113 0.054 Uiso 1 1 calc R U . . .
H11 H 0.1353 -0.1144 0.1223 0.054 Uiso 1 1 calc R U . . .
H12 H -0.0212 -0.0288 0.1418 0.054 Uiso 1 1 calc R U . . .
C00R C 0.1105(3) -0.26355(17) 0.26119(15) 0.0408(5) Uani 1 1 d . . . . .
H13 H 0.1172 -0.2831 0.3281 0.061 Uiso 1 1 calc R U . . .
H14 H 0.2353 -0.2578 0.2418 0.061 Uiso 1 1 calc R U . . .
H15 H 0.0191 -0.3346 0.2173 0.061 Uiso 1 1 calc R U . . .
C00S C -0.1399(3) -0.1363(2) 0.29180(16) 0.0537(7) Uani 1 1 d . . . . .
H16 H -0.2359 -0.2076 0.2509 0.081 Uiso 1 1 calc R U . . .
H17 H -0.1790 -0.0511 0.2886 0.081 Uiso 1 1 calc R U . . .
H18 H -0.1258 -0.1536 0.3593 0.081 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 C004 1.3405(18) . ?
N001 C002 1.3426(18) . ?
C002 C006 1.417(2) . ?
C002 C005 1.4872(19) . ?
C003 C006 1.4164(19) . ?
C003 C00E 1.4227(19) . ?
C003 C003 1.436(3) 2_766 ?
C004 C00E 1.4193(19) . ?
C004 C008 1.4839(19) . ?
C005 C00A 1.390(2) . ?
C005 C00C 1.3989(19) . ?
C006 C00G 1.4357(19) 2_766 ?
C007 C00C 1.3864(19) . ?
C007 C00J 1.400(2) . ?
C007 H19 0.9500 . ?
C008 C00H 1.394(2) . ?
C008 C00M 1.397(2) . ?
C009 C00G 1.358(2) . ?
C009 C00E 1.4319(19) . ?
C009 H27 0.9500 . ?
C00A C00B 1.3908(19) . ?
C00A H20 0.9500 . ?
C00B C00J 1.3982(19) . ?
C00B H21 0.9500 . ?
C00C H22 0.9500 . ?
C00D C00F 1.392(2) . ?
C00D C00I 1.403(2) . ?
C00D C00L 1.5350(19) . ?
C00F C00H 1.388(2) . ?
C00F H23 0.9500 . ?
C00G C006 1.4357(19) 2_766 ?
C00G H28 0.9500 . ?
C00H H24 0.9500 . ?
C00I C00M 1.388(2) . ?
C00I H25 0.9500 . ?
C00J C00K 1.5343(18) . ?
C00K C00P 1.527(2) . ?
C00K C00O 1.536(2) . ?
C00K C00N 1.540(2) . ?
C00L C00S 1.519(2) . ?
C00L C00R 1.529(2) . ?
C00L C00Q 1.532(2) . ?
C00M H26 0.9500 . ?
C00N H1 0.9800 . ?
C00N H2 0.9800 . ?
C00N H3 0.9800 . ?
C00O H4 0.9800 . ?
C00O H5 0.9800 . ?
C00O H6 0.9800 . ?
C00P H7 0.9800 . ?
C00P H8 0.9800 . ?
C00P H9 0.9800 . ?
C00Q H10 0.9800 . ?
C00Q H11 0.9800 . ?
C00Q H12 0.9800 . ?
C00R H13 0.9800 . ?
C00R H14 0.9800 . ?
C00R H15 0.9800 . ?
C00S H16 0.9800 . ?
C00S H17 0.9800 . ?
C00S H18 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
C004 N001 C002 120.65(12) . . ?
N001 C002 C006 121.92(12) . . ?
N001 C002 C005 115.02(12) . . ?
C006 C002 C005 123.05(12) . . ?
C006 C003 C00E 120.11(12) . . ?
C006 C003 C003 120.33(16) . 2_766 ?
C00E C003 C003 119.55(15) . 2_766 ?
N001 C004 C00E 121.61(12) . . ?
N001 C004 C008 115.16(12) . . ?
C00E C004 C008 123.20(12) . . ?
C00A C005 C00C 117.71(12) . . ?
C00A C005 C002 122.41(12) . . ?
C00C C005 C002 119.86(12) . . ?
C003 C006 C002 116.84(13) . . ?
C003 C006 C00G 118.09(12) . 2_766 ?
C002 C006 C00G 125.00(13) . 2_766 ?
C00C C007 C00J 121.91(13) . . ?
C00C C007 H19 119.0 . . ?
C00J C007 H19 119.0 . . ?
C00H C008 C00M 117.83(13) . . ?
C00H C008 C004 121.15(12) . . ?
C00M C008 C004 120.76(12) . . ?
C00G C009 C00E 121.59(13) . . ?
C00G C009 H27 119.2 . . ?
C00E C009 H27 119.2 . . ?
C005 C00A C00B 121.52(13) . . ?
C005 C00A H20 119.2 . . ?
C00B C00A H20 119.2 . . ?
C00A C00B C00J 121.03(13) . . ?
C00A C00B H21 119.5 . . ?
C00J C00B H21 119.5 . . ?
C007 C00C C005 120.59(13) . . ?
C007 C00C H22 119.7 . . ?
C005 C00C H22 119.7 . . ?
C00F C00D C00I 116.99(13) . . ?
C00F C00D C00L 122.02(13) . . ?
C00I C00D C00L 120.96(13) . . ?
C004 C00E C003 116.88(12) . . ?
C004 C00E C009 124.89(13) . . ?
C003 C00E C009 118.22(12) . . ?
C00H C00F C00D 121.85(13) . . ?
C00H C00F H23 119.1 . . ?
C00D C00F H23 119.1 . . ?
C009 C00G C006 121.26(13) . 2_766 ?
C009 C00G H28 119.4 . . ?
C006 C00G H28 119.4 2_766 . ?
C00F C00H C008 120.92(13) . . ?
C00F C00H H24 119.5 . . ?
C008 C00H H24 119.5 . . ?
C00M C00I C00D 121.45(13) . . ?
C00M C00I H25 119.3 . . ?
C00D C00I H25 119.3 . . ?
C00B C00J C007 117.05(12) . . ?
C00B C00J C00K 122.91(12) . . ?
C007 C00J C00K 119.99(12) . . ?
C00P C00K C00J 112.27(12) . . ?
C00P C00K C00O 108.11(13) . . ?
C00J C00K C00O 110.17(12) . . ?
C00P C00K C00N 108.87(13) . . ?
C00J C00K C00N 108.09(12) . . ?
C00O C00K C00N 109.28(12) . . ?
C00S C00L C00R 109.79(16) . . ?
C00S C00L C00Q 108.09(15) . . ?
C00R C00L C00Q 107.19(14) . . ?
C00S C00L C00D 111.74(13) . . ?
C00R C00L C00D 108.15(13) . . ?
C00Q C00L C00D 111.78(13) . . ?
C00I C00M C008 120.93(13) . . ?
C00I C00M H26 119.5 . . ?
C008 C00M H26 119.5 . . ?
C00K C00N H1 109.5 . . ?
C00K C00N H2 109.5 . . ?
H1 C00N H2 109.5 . . ?
C00K C00N H3 109.5 . . ?
H1 C00N H3 109.5 . . ?
H2 C00N H3 109.5 . . ?
C00K C00O H4 109.5 . . ?
C00K C00O H5 109.5 . . ?
H4 C00O H5 109.5 . . ?
C00K C00O H6 109.5 . . ?
H4 C00O H6 109.5 . . ?
H5 C00O H6 109.5 . . ?
C00K C00P H7 109.5 . . ?
C00K C00P H8 109.5 . . ?
H7 C00P H8 109.5 . . ?
C00K C00P H9 109.5 . . ?
H7 C00P H9 109.5 . . ?
H8 C00P H9 109.5 . . ?
C00L C00Q H10 109.5 . . ?
C00L C00Q H11 109.5 . . ?
H10 C00Q H11 109.5 . . ?
C00L C00Q H12 109.5 . . ?
H10 C00Q H12 109.5 . . ?
H11 C00Q H12 109.5 . . ?
C00L C00R H13 109.5 . . ?
C00L C00R H14 109.5 . . ?
H13 C00R H14 109.5 . . ?
C00L C00R H15 109.5 . . ?
H13 C00R H15 109.5 . . ?
H14 C00R H15 109.5 . . ?
C00L C00S H16 109.5 . . ?
C00L C00S H17 109.5 . . ?
H16 C00S H17 109.5 . . ?
C00L C00S H18 109.5 . . ?
H16 C00S H18 109.5 . . ?
H17 C00S H18 109.5 . . ?

_refine_diff_density_max         0.360
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.051

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_v20171108_1_a
_database_code_depnum_ccdc_archive 'CCDC 1816897'
_audit_update_record             
;
2018-01-15 deposited with the CCDC.
2018-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H24 N2 S4'
_chemical_formula_sum            'C34 H24 N2 S4'
_chemical_formula_weight         588.79

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

_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+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   15.9885(7)
_cell_length_b                   6.2625(3)
_cell_length_c                   14.7453(6)
_cell_angle_alpha                90
_cell_angle_beta                 111.597(5)
_cell_angle_gamma                90
_cell_volume                     1372.77(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    7292
_cell_measurement_theta_min      3.2150
_cell_measurement_theta_max      30.9210

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_F_000             612
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.461
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.052
_exptl_absorpt_coefficient_mu    0.375
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.70972
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            9560
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.777
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2989
_reflns_number_gt                2795
_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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT/7-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL/7-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'

_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)+(0.0720P)²+1.0112P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2989
_refine_ls_number_parameters     183
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1250
_refine_ls_wR_factor_gt          0.1232
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_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
C1 C 0.36879(12) 0.2395(3) 0.56291(12) 0.0173(4) Uani 1 1 d . . . . .
C2 C 0.45517(12) 0.3017(3) 0.56619(12) 0.0185(4) Uani 1 1 d . . . . .
C3 C 0.53780(12) 0.2135(3) 0.63065(12) 0.0198(4) Uani 1 1 d . . . . .
H1 H 0.5371 0.1153 0.6777 0.024 Uiso 1 1 calc R U . . .
C4 C 0.61721(12) 0.2698(3) 0.62468(13) 0.0198(4) Uani 1 1 d . . . . .
H2 H 0.6701 0.2086 0.6673 0.024 Uiso 1 1 calc R U . . .
C5 C 0.37846(12) 0.5781(3) 0.44588(12) 0.0178(3) Uani 1 1 d . . . . .
C6 C 0.29881(12) 0.5248(3) 0.46186(12) 0.0180(4) Uani 1 1 d . . . . .
C7 C 0.45784(12) 0.4696(3) 0.50257(12) 0.0175(4) Uani 1 1 d . . . . .
C8 C 0.35234(12) 0.0511(3) 0.61304(13) 0.0181(4) Uani 1 1 d . . . . .
C9 C 0.40034(12) -0.1325(3) 0.64597(13) 0.0204(4) Uani 1 1 d . . . . .
H3 H 0.4560 -0.1589 0.6418 0.025 Uiso 1 1 calc R U . . .
C10 C 0.35638(13) -0.2781(3) 0.68714(13) 0.0216(4) Uani 1 1 d . . . . .
H4 H 0.3807 -0.4091 0.7135 0.026 Uiso 1 1 calc R U . . .
C11 C 0.27498(13) -0.2072(3) 0.68431(13) 0.0216(4) Uani 1 1 d . . . . .
C12 C 0.20824(14) -0.3211(3) 0.71601(15) 0.0275(4) Uani 1 1 d . . . . .
H5 H 0.2257 -0.4680 0.7292 0.041 Uiso 1 1 calc R U . . .
H6 H 0.1498 -0.3134 0.6652 0.041 Uiso 1 1 calc R U . . .
H7 H 0.2064 -0.2552 0.7740 0.041 Uiso 1 1 calc R U . . .
C13 C 0.21645(11) 0.6512(3) 0.42581(12) 0.0181(4) Uani 1 1 d . . . . .
C14 C 0.20244(12) 0.8611(3) 0.39830(13) 0.0205(4) Uani 1 1 d . . . . .
H8 H 0.2473 0.9495 0.3932 0.025 Uiso 1 1 calc R U . . .
C15 C 0.11321(13) 0.9307(3) 0.37835(14) 0.0227(4) Uani 1 1 d . . . . .
H9 H 0.0934 1.0688 0.3588 0.027 Uiso 1 1 calc R U . . .
C16 C 0.05931(13) 0.7742(3) 0.39084(14) 0.0229(4) Uani 1 1 d . . . . .
C17 C -0.03787(14) 0.7888(4) 0.37707(17) 0.0331(5) Uani 1 1 d . . . . .
H10 H -0.0553 0.9362 0.3735 0.050 Uiso 1 1 calc R U . . .
H11 H -0.0473 0.7219 0.4311 0.050 Uiso 1 1 calc R U . . .
H12 H -0.0735 0.7177 0.3177 0.050 Uiso 1 1 calc R U . . .
N1 N 0.29495(10) 0.3532(2) 0.51435(10) 0.0185(3) Uani 1 1 d . . . . .
S1 S 0.25151(3) 0.04197(7) 0.63146(3) 0.01912(15) Uani 1 1 d . . . . .
S2 S 0.11843(3) 0.53951(7) 0.42834(4) 0.02264(16) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.338(2) . ?
C1 C2 1.418(2) . ?
C1 C8 1.467(2) . ?
C2 C7 1.420(2) . ?
C2 C3 1.425(2) . ?
C3 C4 1.351(3) . ?
C3 H1 0.9300 . ?
C4 C5 1.431(2) 3_666 ?
C4 H2 0.9300 . ?
C5 C7 1.411(3) . ?
C5 C6 1.418(2) . ?
C5 C4 1.431(2) 3_666 ?
C6 N1 1.339(2) . ?
C6 C13 1.459(2) . ?
C7 C7 1.430(3) 3_666 ?
C8 C9 1.368(3) . ?
C8 S1 1.7314(18) . ?
C9 C10 1.417(3) . ?
C9 H3 0.9300 . ?
C10 C11 1.361(3) . ?
C10 H4 0.9300 . ?
C11 C12 1.494(2) . ?
C11 S1 1.7228(19) . ?
C12 H5 0.9600 . ?
C12 H6 0.9600 . ?
C12 H7 0.9600 . ?
C13 C14 1.370(3) . ?
C13 S2 1.7292(17) . ?
C14 C15 1.415(3) . ?
C14 H8 0.9300 . ?
C15 C16 1.361(3) . ?
C15 H9 0.9300 . ?
C16 C17 1.494(3) . ?
C16 S2 1.7248(19) . ?
C17 H10 0.9600 . ?
C17 H11 0.9600 . ?
C17 H12 0.9600 . ?

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 C1 C2 121.91(16) . . ?
N1 C1 C8 114.26(15) . . ?
C2 C1 C8 123.82(16) . . ?
C1 C2 C7 116.50(16) . . ?
C1 C2 C3 124.65(16) . . ?
C7 C2 C3 118.80(16) . . ?
C4 C3 C2 121.20(16) . . ?
C4 C3 H1 119.4 . . ?
C2 C3 H1 119.4 . . ?
C3 C4 C5 121.29(16) . 3_666 ?
C3 C4 H2 119.4 . . ?
C5 C4 H2 119.4 3_666 . ?
C7 C5 C6 117.09(16) . . ?
C7 C5 C4 118.54(16) . 3_666 ?
C6 C5 C4 124.37(16) . 3_666 ?
N1 C6 C5 121.35(16) . . ?
N1 C6 C13 114.76(15) . . ?
C5 C6 C13 123.88(16) . . ?
C5 C7 C2 120.59(16) . . ?
C5 C7 C7 120.0(2) . 3_666 ?
C2 C7 C7 119.4(2) . 3_666 ?
C9 C8 C1 132.34(17) . . ?
C9 C8 S1 110.47(13) . . ?
C1 C8 S1 117.11(13) . . ?
C8 C9 C10 113.01(16) . . ?
C8 C9 H3 123.5 . . ?
C10 C9 H3 123.5 . . ?
C11 C10 C9 113.35(17) . . ?
C11 C10 H4 123.3 . . ?
C9 C10 H4 123.3 . . ?
C10 C11 C12 128.28(18) . . ?
C10 C11 S1 110.85(14) . . ?
C12 C11 S1 120.81(15) . . ?
C11 C12 H5 109.5 . . ?
C11 C12 H6 109.5 . . ?
H5 C12 H6 109.5 . . ?
C11 C12 H7 109.5 . . ?
H5 C12 H7 109.5 . . ?
H6 C12 H7 109.5 . . ?
C14 C13 C6 131.00(16) . . ?
C14 C13 S2 110.12(13) . . ?
C6 C13 S2 118.44(13) . . ?
C13 C14 C15 113.54(16) . . ?
C13 C14 H8 123.2 . . ?
C15 C14 H8 123.2 . . ?
C16 C15 C14 112.98(17) . . ?
C16 C15 H9 123.5 . . ?
C14 C15 H9 123.5 . . ?
C15 C16 C17 128.04(18) . . ?
C15 C16 S2 110.92(14) . . ?
C17 C16 S2 121.03(15) . . ?
C16 C17 H10 109.5 . . ?
C16 C17 H11 109.5 . . ?
H10 C17 H11 109.5 . . ?
C16 C17 H12 109.5 . . ?
H10 C17 H12 109.5 . . ?
H11 C17 H12 109.5 . . ?
C1 N1 C6 121.12(15) . . ?
C11 S1 C8 92.32(9) . . ?
C16 S2 C13 92.43(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C7 -10.1(2) . . . . ?
C8 C1 C2 C7 171.21(16) . . . . ?
N1 C1 C2 C3 167.43(17) . . . . ?
C8 C1 C2 C3 -11.2(3) . . . . ?
C1 C2 C3 C4 175.14(17) . . . . ?
C7 C2 C3 C4 -7.4(3) . . . . ?
C2 C3 C4 C5 0.7(3) . . . 3_666 ?
C7 C5 C6 N1 -12.2(3) . . . . ?
C4 C5 C6 N1 166.56(17) 3_666 . . . ?
C7 C5 C6 C13 166.28(16) . . . . ?
C4 C5 C6 C13 -15.0(3) 3_666 . . . ?
C6 C5 C7 C2 5.4(2) . . . . ?
C4 C5 C7 C2 -173.42(16) 3_666 . . . ?
C6 C5 C7 C7 -173.65(19) . . . 3_666 ?
C4 C5 C7 C7 7.6(3) 3_666 . . 3_666 ?
C1 C2 C7 C5 5.1(2) . . . . ?
C3 C2 C7 C5 -172.57(16) . . . . ?
C1 C2 C7 C7 -175.85(19) . . . 3_666 ?
C3 C2 C7 C7 6.5(3) . . . 3_666 ?
N1 C1 C8 C9 159.00(19) . . . . ?
C2 C1 C8 C9 -22.2(3) . . . . ?
N1 C1 C8 S1 -17.3(2) . . . . ?
C2 C1 C8 S1 161.45(14) . . . . ?
C1 C8 C9 C10 -177.39(18) . . . . ?
S1 C8 C9 C10 -0.9(2) . . . . ?
C8 C9 C10 C11 0.9(2) . . . . ?
C9 C10 C11 C12 176.64(18) . . . . ?
C9 C10 C11 S1 -0.5(2) . . . . ?
N1 C6 C13 C14 156.72(18) . . . . ?
C5 C6 C13 C14 -21.8(3) . . . . ?
N1 C6 C13 S2 -14.9(2) . . . . ?
C5 C6 C13 S2 166.58(14) . . . . ?
C6 C13 C14 C15 -172.82(17) . . . . ?
S2 C13 C14 C15 -0.7(2) . . . . ?
C13 C14 C15 C16 0.1(2) . . . . ?
C14 C15 C16 C17 179.73(19) . . . . ?
C14 C15 C16 S2 0.5(2) . . . . ?
C2 C1 N1 C6 3.9(3) . . . . ?
C8 C1 N1 C6 -177.36(15) . . . . ?
C5 C6 N1 C1 7.7(3) . . . . ?
C13 C6 N1 C1 -170.82(15) . . . . ?
C10 C11 S1 C8 -0.04(15) . . . . ?
C12 C11 S1 C8 -177.39(16) . . . . ?
C9 C8 S1 C11 0.54(14) . . . . ?
C1 C8 S1 C11 177.63(14) . . . . ?
C15 C16 S2 C13 -0.72(16) . . . . ?
C17 C16 S2 C13 179.95(17) . . . . ?
C14 C13 S2 C16 0.80(14) . . . . ?
C6 C13 S2 C16 174.06(14) . . . . ?

_refine_diff_density_max         0.605
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.087

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_v20161219nakazato-_a
_database_code_depnum_ccdc_archive 'CCDC 1816898'
_audit_update_record             
;
2018-01-15 deposited with the CCDC.
2018-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H48 N2'
_chemical_formula_weight         484.74

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   21.6241(8)
_cell_length_b                   4.7229(3)
_cell_length_c                   27.9845(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2858.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    9141
_cell_measurement_theta_min      2.8650
_cell_measurement_theta_max      31.3760

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_F_000             1064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.209
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.066
_exptl_absorpt_coefficient_mu    0.064
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.35457
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;


_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            23994
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.381
_diffrn_reflns_theta_max         31.263
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             8394
_reflns_number_gt                7010
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.871
_reflns_Friedel_fraction_max     0.855
_reflns_Friedel_fraction_full    0.988

_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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'

_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)+(0.1185P)²+0.3744P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2895 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   1.4(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8394
_refine_ls_number_parameters     329
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0675
_refine_ls_wR_factor_ref         0.1878
_refine_ls_wR_factor_gt          0.1748
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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
C1 C 0.49787(11) 0.6581(6) 0.54385(9) 0.0223(5) Uani 1 1 d . . . . .
C2 C 0.45732(11) 0.5124(6) 0.51290(9) 0.0194(5) Uani 1 1 d . . . . .
C3 C 0.47689(12) 0.3014(6) 0.47905(10) 0.0226(5) Uani 1 1 d . . . . .
H1 H 0.5186 0.2556 0.4769 0.027 Uiso 1 1 calc R U . . .
C4 C 0.43560(11) 0.1672(6) 0.45005(9) 0.0216(5) Uani 1 1 d . . . . .
H2 H 0.4496 0.0313 0.4286 0.026 Uiso 1 1 calc R U . . .
C5 C 0.37054(11) 0.2324(6) 0.45207(10) 0.0191(5) Uani 1 1 d . . . . .
C6 C 0.32597(12) 0.1005(6) 0.42271(9) 0.0206(5) Uani 1 1 d . . . . .
C7 C 0.24541(11) 0.3590(6) 0.45690(9) 0.0218(5) Uani 1 1 d . . . . .
C8 C 0.28562(11) 0.5040(6) 0.48828(9) 0.0204(5) Uani 1 1 d . . . . .
C9 C 0.26635(11) 0.7152(6) 0.52228(10) 0.0221(5) Uani 1 1 d . . . . .
H3 H 0.2247 0.7627 0.5243 0.027 Uiso 1 1 calc R U . . .
C10 C 0.30737(12) 0.8464(6) 0.55144(10) 0.0222(5) Uani 1 1 d . . . . .
H4 H 0.2932 0.9794 0.5733 0.027 Uiso 1 1 calc R U . . .
C11 C 0.37246(11) 0.7844(6) 0.54921(10) 0.0192(5) Uani 1 1 d . . . . .
C12 C 0.41729(11) 0.9160(6) 0.57864(9) 0.0207(5) Uani 1 1 d . . . . .
C13 C 0.39327(11) 0.5781(6) 0.51601(9) 0.0193(5) Uani 1 1 d . . . . .
C14 C 0.34981(11) 0.4380(6) 0.48549(9) 0.0188(5) Uani 1 1 d . . . . .
C15 C 0.56665(12) 0.6028(7) 0.54674(10) 0.0247(6) Uani 1 1 d . . . . .
H5 H 0.5888 0.7814 0.5475 0.030 Uiso 1 1 calc R U . . .
H6 H 0.5800 0.4985 0.5187 0.030 Uiso 1 1 calc R U . . .
C16 C 0.58145(12) 0.4313(6) 0.59208(10) 0.0247(5) Uani 1 1 d . . . . .
H7 H 0.5659 0.5332 0.6197 0.030 Uiso 1 1 calc R U . . .
H8 H 0.5598 0.2516 0.5905 0.030 Uiso 1 1 calc R U . . .
C17 C 0.65028(12) 0.3741(7) 0.59928(11) 0.0270(6) Uani 1 1 d . . . . .
H9 H 0.6722 0.5529 0.6015 0.032 Uiso 1 1 calc R U . . .
H10 H 0.6663 0.2726 0.5718 0.032 Uiso 1 1 calc R U . . .
C18 C 0.66214(14) 0.2009(8) 0.64441(12) 0.0348(7) Uani 1 1 d . . . . .
H11 H 0.6458 0.3027 0.6717 0.042 Uiso 1 1 calc R U . . .
H12 H 0.6401 0.0227 0.6420 0.042 Uiso 1 1 calc R U . . .
C19 C 0.73024(15) 0.1406(10) 0.65275(13) 0.0448(9) Uani 1 1 d . . . . .
H13 H 0.7479 0.0593 0.6244 0.067 Uiso 1 1 calc R U . . .
H14 H 0.7346 0.0103 0.6789 0.067 Uiso 1 1 calc R U . . .
H15 H 0.7513 0.3139 0.6603 0.067 Uiso 1 1 calc R U . . .
C20 C 0.34243(12) -0.1152(6) 0.38508(10) 0.0231(5) Uani 1 1 d . . . . .
H16 H 0.3074 -0.2404 0.3802 0.028 Uiso 1 1 calc R U . . .
H17 H 0.3768 -0.2288 0.3964 0.028 Uiso 1 1 calc R U . . .
C21 C 0.36018(13) 0.0216(6) 0.33692(10) 0.0262(5) Uani 1 1 d . . . . .
H18 H 0.3946 0.1493 0.3422 0.031 Uiso 1 1 calc R U . . .
H19 H 0.3742 -0.1262 0.3154 0.031 Uiso 1 1 calc R U . . .
C22 C 0.30799(13) 0.1863(7) 0.31239(11) 0.0296(6) Uani 1 1 d . . . . .
H20 H 0.2927 0.3287 0.3344 0.035 Uiso 1 1 calc R U . . .
H21 H 0.3249 0.2843 0.2849 0.035 Uiso 1 1 calc R U . . .
C23 C 0.25395(15) 0.0051(8) 0.29598(12) 0.0366(7) Uani 1 1 d . . . . .
H22 H 0.2360 -0.0896 0.3234 0.044 Uiso 1 1 calc R U . . .
H23 H 0.2690 -0.1394 0.2743 0.044 Uiso 1 1 calc R U . . .
C24 C 0.20377(17) 0.1783(9) 0.27087(13) 0.0447(9) Uani 1 1 d . . . . .
H24 H 0.1862 0.3110 0.2930 0.067 Uiso 1 1 calc R U . . .
H25 H 0.1720 0.0537 0.2594 0.067 Uiso 1 1 calc R U . . .
H26 H 0.2216 0.2789 0.2444 0.067 Uiso 1 1 calc R U . . .
C25 C 0.17657(12) 0.4175(7) 0.45360(10) 0.0252(5) Uani 1 1 d . . . . .
H27 H 0.1634 0.5269 0.4811 0.030 Uiso 1 1 calc R U . . .
H28 H 0.1540 0.2399 0.4537 0.030 Uiso 1 1 calc R U . . .
C26 C 0.16199(12) 0.5815(7) 0.40774(10) 0.0254(5) Uani 1 1 d . . . . .
H29 H 0.1836 0.7613 0.4086 0.030 Uiso 1 1 calc R U . . .
H30 H 0.1777 0.4754 0.3807 0.030 Uiso 1 1 calc R U . . .
C27 C 0.09330(11) 0.6377(7) 0.40004(11) 0.0262(6) Uani 1 1 d . . . . .
H31 H 0.0772 0.7443 0.4269 0.031 Uiso 1 1 calc R U . . .
H32 H 0.0714 0.4587 0.3986 0.031 Uiso 1 1 calc R U . . .
C28 C 0.08172(13) 0.8028(8) 0.35404(13) 0.0340(7) Uani 1 1 d . . . . .
H33 H 0.0989 0.6979 0.3274 0.041 Uiso 1 1 calc R U . . .
H34 H 0.1032 0.9829 0.3558 0.041 Uiso 1 1 calc R U . . .
C29 C 0.01296(15) 0.8572(9) 0.34469(14) 0.0414(8) Uani 1 1 d . . . . .
H35 H -0.0083 0.6797 0.3415 0.062 Uiso 1 1 calc R U . . .
H36 H 0.0084 0.9646 0.3158 0.062 Uiso 1 1 calc R U . . .
H37 H -0.0043 0.9615 0.3709 0.062 Uiso 1 1 calc R U . . .
C30 C 0.40061(12) 1.1310(6) 0.61625(10) 0.0231(5) Uani 1 1 d . . . . .
H38 H 0.3649 1.2382 0.6056 0.028 Uiso 1 1 calc R U . . .
H39 H 0.4347 1.2622 0.6201 0.028 Uiso 1 1 calc R U . . .
C31 C 0.38582(13) 0.9930(7) 0.66506(10) 0.0281(6) Uani 1 1 d . . . . .
H40 H 0.3713 1.1392 0.6867 0.034 Uiso 1 1 calc R U . . .
H41 H 0.3523 0.8591 0.6607 0.034 Uiso 1 1 calc R U . . .
C32 C 0.43982(14) 0.8395(7) 0.68862(11) 0.0306(6) Uani 1 1 d . . . . .
H42 H 0.4548 0.6949 0.6669 0.037 Uiso 1 1 calc R U . . .
H43 H 0.4249 0.7450 0.7171 0.037 Uiso 1 1 calc R U . . .
C33 C 0.49372(16) 1.0311(8) 0.70233(13) 0.0384(7) Uani 1 1 d . . . . .
H44 H 0.4786 1.1812 0.7229 0.046 Uiso 1 1 calc R U . . .
H45 H 0.5103 1.1182 0.6737 0.046 Uiso 1 1 calc R U . . .
C34 C 0.54547(18) 0.8725(9) 0.72799(14) 0.0470(9) Uani 1 1 d . . . . .
H46 H 0.5296 0.7905 0.7569 0.070 Uiso 1 1 calc R U . . .
H47 H 0.5783 1.0019 0.7356 0.070 Uiso 1 1 calc R U . . .
H48 H 0.5610 0.7253 0.7076 0.070 Uiso 1 1 calc R U . . .
N1 N 0.47763(10) 0.8518(5) 0.57526(8) 0.0223(5) Uani 1 1 d . . . . .
N2 N 0.26539(10) 0.1644(5) 0.42586(8) 0.0229(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.342(4) . ?
C1 C2 1.412(4) . ?
C1 C15 1.512(3) . ?
C2 C13 1.422(3) . ?
C2 C3 1.439(4) . ?
C3 C4 1.363(4) . ?
C3 H1 0.9300 . ?
C4 C5 1.441(3) . ?
C4 H2 0.9300 . ?
C5 C6 1.411(4) . ?
C5 C14 1.421(4) . ?
C6 N2 1.347(3) . ?
C6 C20 1.507(4) . ?
C7 N2 1.336(3) . ?
C7 C8 1.413(4) . ?
C7 C25 1.517(3) . ?
C8 C14 1.425(3) . ?
C8 C9 1.440(4) . ?
C9 C10 1.355(4) . ?
C9 H3 0.9300 . ?
C10 C11 1.439(3) . ?
C10 H4 0.9300 . ?
C11 C12 1.416(4) . ?
C11 C13 1.420(4) . ?
C12 N1 1.343(3) . ?
C12 C30 1.506(4) . ?
C13 C14 1.432(3) . ?
C15 C16 1.539(4) . ?
C15 H5 0.9700 . ?
C15 H6 0.9700 . ?
C16 C17 1.526(3) . ?
C16 H7 0.9700 . ?
C16 H8 0.9700 . ?
C17 C18 1.526(4) . ?
C17 H9 0.9700 . ?
C17 H10 0.9700 . ?
C18 C19 1.518(4) . ?
C18 H11 0.9700 . ?
C18 H12 0.9700 . ?
C19 H13 0.9600 . ?
C19 H14 0.9600 . ?
C19 H15 0.9600 . ?
C20 C21 1.543(4) . ?
C20 H16 0.9700 . ?
C20 H17 0.9700 . ?
C21 C22 1.533(4) . ?
C21 H18 0.9700 . ?
C21 H19 0.9700 . ?
C22 C23 1.520(5) . ?
C22 H20 0.9700 . ?
C22 H21 0.9700 . ?
C23 C24 1.530(5) . ?
C23 H22 0.9700 . ?
C23 H23 0.9700 . ?
C24 H24 0.9600 . ?
C24 H25 0.9600 . ?
C24 H26 0.9600 . ?
C25 C26 1.532(4) . ?
C25 H27 0.9700 . ?
C25 H28 0.9700 . ?
C26 C27 1.524(3) . ?
C26 H29 0.9700 . ?
C26 H30 0.9700 . ?
C27 C28 1.526(4) . ?
C27 H31 0.9700 . ?
C27 H32 0.9700 . ?
C28 C29 1.531(4) . ?
C28 H33 0.9700 . ?
C28 H34 0.9700 . ?
C29 H35 0.9600 . ?
C29 H36 0.9600 . ?
C29 H37 0.9600 . ?
C30 C31 1.547(4) . ?
C30 H38 0.9700 . ?
C30 H39 0.9700 . ?
C31 C32 1.525(4) . ?
C31 H40 0.9700 . ?
C31 H41 0.9700 . ?
C32 C33 1.525(5) . ?
C32 H42 0.9700 . ?
C32 H43 0.9700 . ?
C33 C34 1.526(5) . ?
C33 H44 0.9700 . ?
C33 H45 0.9700 . ?
C34 H46 0.9600 . ?
C34 H47 0.9600 . ?
C34 H48 0.9600 . ?

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 C1 C2 122.1(2) . . ?
N1 C1 C15 113.8(2) . . ?
C2 C1 C15 124.0(3) . . ?
C1 C2 C13 117.5(2) . . ?
C1 C2 C3 124.0(2) . . ?
C13 C2 C3 118.6(2) . . ?
C4 C3 C2 121.4(2) . . ?
C4 C3 H1 119.3 . . ?
C2 C3 H1 119.3 . . ?
C3 C4 C5 121.1(3) . . ?
C3 C4 H2 119.4 . . ?
C5 C4 H2 119.4 . . ?
C6 C5 C14 118.0(2) . . ?
C6 C5 C4 123.3(3) . . ?
C14 C5 C4 118.7(2) . . ?
N2 C6 C5 121.8(2) . . ?
N2 C6 C20 115.3(2) . . ?
C5 C6 C20 122.9(2) . . ?
N2 C7 C8 122.6(2) . . ?
N2 C7 C25 113.8(2) . . ?
C8 C7 C25 123.6(2) . . ?
C7 C8 C14 117.3(2) . . ?
C7 C8 C9 124.6(2) . . ?
C14 C8 C9 118.0(2) . . ?
C10 C9 C8 121.7(2) . . ?
C10 C9 H3 119.2 . . ?
C8 C9 H3 119.2 . . ?
C9 C10 C11 121.4(2) . . ?
C9 C10 H4 119.3 . . ?
C11 C10 H4 119.3 . . ?
C12 C11 C13 117.7(2) . . ?
C12 C11 C10 123.7(2) . . ?
C13 C11 C10 118.6(2) . . ?
N1 C12 C11 121.7(2) . . ?
N1 C12 C30 115.7(2) . . ?
C11 C12 C30 122.6(2) . . ?
C11 C13 C2 119.9(2) . . ?
C11 C13 C14 120.0(2) . . ?
C2 C13 C14 120.1(2) . . ?
C5 C14 C8 119.5(2) . . ?
C5 C14 C13 120.1(2) . . ?
C8 C14 C13 120.4(2) . . ?
C1 C15 C16 109.9(2) . . ?
C1 C15 H5 109.7 . . ?
C16 C15 H5 109.7 . . ?
C1 C15 H6 109.7 . . ?
C16 C15 H6 109.7 . . ?
H5 C15 H6 108.2 . . ?
C17 C16 C15 113.9(2) . . ?
C17 C16 H7 108.8 . . ?
C15 C16 H7 108.8 . . ?
C17 C16 H8 108.8 . . ?
C15 C16 H8 108.8 . . ?
H7 C16 H8 107.7 . . ?
C16 C17 C18 111.6(2) . . ?
C16 C17 H9 109.3 . . ?
C18 C17 H9 109.3 . . ?
C16 C17 H10 109.3 . . ?
C18 C17 H10 109.3 . . ?
H9 C17 H10 108.0 . . ?
C19 C18 C17 113.0(3) . . ?
C19 C18 H11 109.0 . . ?
C17 C18 H11 109.0 . . ?
C19 C18 H12 109.0 . . ?
C17 C18 H12 109.0 . . ?
H11 C18 H12 107.8 . . ?
C18 C19 H13 109.5 . . ?
C18 C19 H14 109.5 . . ?
H13 C19 H14 109.5 . . ?
C18 C19 H15 109.5 . . ?
H13 C19 H15 109.5 . . ?
H14 C19 H15 109.5 . . ?
C6 C20 C21 112.7(2) . . ?
C6 C20 H16 109.0 . . ?
C21 C20 H16 109.0 . . ?
C6 C20 H17 109.0 . . ?
C21 C20 H17 109.0 . . ?
H16 C20 H17 107.8 . . ?
C22 C21 C20 114.9(2) . . ?
C22 C21 H18 108.6 . . ?
C20 C21 H18 108.6 . . ?
C22 C21 H19 108.6 . . ?
C20 C21 H19 108.6 . . ?
H18 C21 H19 107.5 . . ?
C23 C22 C21 114.6(3) . . ?
C23 C22 H20 108.6 . . ?
C21 C22 H20 108.6 . . ?
C23 C22 H21 108.6 . . ?
C21 C22 H21 108.6 . . ?
H20 C22 H21 107.6 . . ?
C22 C23 C24 112.5(3) . . ?
C22 C23 H22 109.1 . . ?
C24 C23 H22 109.1 . . ?
C22 C23 H23 109.1 . . ?
C24 C23 H23 109.1 . . ?
H22 C23 H23 107.8 . . ?
C23 C24 H24 109.5 . . ?
C23 C24 H25 109.5 . . ?
H24 C24 H25 109.5 . . ?
C23 C24 H26 109.5 . . ?
H24 C24 H26 109.5 . . ?
H25 C24 H26 109.5 . . ?
C7 C25 C26 110.2(2) . . ?
C7 C25 H27 109.6 . . ?
C26 C25 H27 109.6 . . ?
C7 C25 H28 109.6 . . ?
C26 C25 H28 109.6 . . ?
H27 C25 H28 108.1 . . ?
C27 C26 C25 114.0(2) . . ?
C27 C26 H29 108.7 . . ?
C25 C26 H29 108.7 . . ?
C27 C26 H30 108.7 . . ?
C25 C26 H30 108.7 . . ?
H29 C26 H30 107.6 . . ?
C26 C27 C28 111.6(2) . . ?
C26 C27 H31 109.3 . . ?
C28 C27 H31 109.3 . . ?
C26 C27 H32 109.3 . . ?
C28 C27 H32 109.3 . . ?
H31 C27 H32 108.0 . . ?
C27 C28 C29 112.9(3) . . ?
C27 C28 H33 109.0 . . ?
C29 C28 H33 109.0 . . ?
C27 C28 H34 109.0 . . ?
C29 C28 H34 109.0 . . ?
H33 C28 H34 107.8 . . ?
C28 C29 H35 109.5 . . ?
C28 C29 H36 109.5 . . ?
H35 C29 H36 109.5 . . ?
C28 C29 H37 109.5 . . ?
H35 C29 H37 109.5 . . ?
H36 C29 H37 109.5 . . ?
C12 C30 C31 112.5(2) . . ?
C12 C30 H38 109.1 . . ?
C31 C30 H38 109.1 . . ?
C12 C30 H39 109.1 . . ?
C31 C30 H39 109.1 . . ?
H38 C30 H39 107.8 . . ?
C32 C31 C30 115.1(2) . . ?
C32 C31 H40 108.5 . . ?
C30 C31 H40 108.5 . . ?
C32 C31 H41 108.5 . . ?
C30 C31 H41 108.5 . . ?
H40 C31 H41 107.5 . . ?
C31 C32 C33 114.3(3) . . ?
C31 C32 H42 108.7 . . ?
C33 C32 H42 108.7 . . ?
C31 C32 H43 108.7 . . ?
C33 C32 H43 108.7 . . ?
H42 C32 H43 107.6 . . ?
C32 C33 C34 112.8(3) . . ?
C32 C33 H44 109.0 . . ?
C34 C33 H44 109.0 . . ?
C32 C33 H45 109.0 . . ?
C34 C33 H45 109.0 . . ?
H44 C33 H45 107.8 . . ?
C33 C34 H46 109.5 . . ?
C33 C34 H47 109.5 . . ?
H46 C34 H47 109.5 . . ?
C33 C34 H48 109.5 . . ?
H46 C34 H48 109.5 . . ?
H47 C34 H48 109.5 . . ?
C1 N1 C12 121.1(2) . . ?
C7 N2 C6 120.7(2) . . ?

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
N1 C1 C2 C13 0.0(4) . . . . ?
C15 C1 C2 C13 176.9(2) . . . . ?
N1 C1 C2 C3 -179.4(2) . . . . ?
C15 C1 C2 C3 -2.5(4) . . . . ?
C1 C2 C3 C4 179.9(3) . . . . ?
C13 C2 C3 C4 0.6(4) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C3 C4 C5 C6 179.7(3) . . . . ?
C3 C4 C5 C14 -0.8(4) . . . . ?
C14 C5 C6 N2 -0.2(4) . . . . ?
C4 C5 C6 N2 179.3(3) . . . . ?
C14 C5 C6 C20 178.4(2) . . . . ?
C4 C5 C6 C20 -2.1(4) . . . . ?
N2 C7 C8 C14 0.7(4) . . . . ?
C25 C7 C8 C14 -176.4(2) . . . . ?
N2 C7 C8 C9 180.0(3) . . . . ?
C25 C7 C8 C9 2.8(4) . . . . ?
C7 C8 C9 C10 179.9(3) . . . . ?
C14 C8 C9 C10 -0.8(4) . . . . ?
C8 C9 C10 C11 1.1(4) . . . . ?
C9 C10 C11 C12 179.7(3) . . . . ?
C9 C10 C11 C13 -0.9(4) . . . . ?
C13 C11 C12 N1 0.7(4) . . . . ?
C10 C11 C12 N1 -179.9(3) . . . . ?
C13 C11 C12 C30 -178.0(2) . . . . ?
C10 C11 C12 C30 1.4(4) . . . . ?
C12 C11 C13 C2 -0.6(4) . . . . ?
C10 C11 C13 C2 179.9(2) . . . . ?
C12 C11 C13 C14 179.8(2) . . . . ?
C10 C11 C13 C14 0.4(4) . . . . ?
C1 C2 C13 C11 0.3(4) . . . . ?
C3 C2 C13 C11 179.7(2) . . . . ?
C1 C2 C13 C14 179.8(2) . . . . ?
C3 C2 C13 C14 -0.7(3) . . . . ?
C6 C5 C14 C8 -0.1(4) . . . . ?
C4 C5 C14 C8 -179.6(2) . . . . ?
C6 C5 C14 C13 -179.9(2) . . . . ?
C4 C5 C14 C13 0.6(4) . . . . ?
C7 C8 C14 C5 -0.2(4) . . . . ?
C9 C8 C14 C5 -179.5(2) . . . . ?
C7 C8 C14 C13 179.6(2) . . . . ?
C9 C8 C14 C13 0.3(4) . . . . ?
C11 C13 C14 C5 179.7(3) . . . . ?
C2 C13 C14 C5 0.2(3) . . . . ?
C11 C13 C14 C8 -0.1(3) . . . . ?
C2 C13 C14 C8 -179.7(3) . . . . ?
N1 C1 C15 C16 73.1(3) . . . . ?
C2 C1 C15 C16 -104.0(3) . . . . ?
C1 C15 C16 C17 -177.8(2) . . . . ?
C15 C16 C17 C18 -179.4(3) . . . . ?
C16 C17 C18 C19 -179.9(3) . . . . ?
N2 C6 C20 C21 92.8(3) . . . . ?
C5 C6 C20 C21 -85.8(3) . . . . ?
C6 C20 C21 C22 -64.1(3) . . . . ?
C20 C21 C22 C23 -65.8(4) . . . . ?
C21 C22 C23 C24 -178.9(3) . . . . ?
N2 C7 C25 C26 -71.7(3) . . . . ?
C8 C7 C25 C26 105.7(3) . . . . ?
C7 C25 C26 C27 177.2(2) . . . . ?
C25 C26 C27 C28 179.7(3) . . . . ?
C26 C27 C28 C29 178.7(3) . . . . ?
N1 C12 C30 C31 -90.1(3) . . . . ?
C11 C12 C30 C31 88.6(3) . . . . ?
C12 C30 C31 C32 64.2(3) . . . . ?
C30 C31 C32 C33 64.1(4) . . . . ?
C31 C32 C33 C34 177.2(3) . . . . ?
C2 C1 N1 C12 0.0(4) . . . . ?
C15 C1 N1 C12 -177.1(2) . . . . ?
C11 C12 N1 C1 -0.4(4) . . . . ?
C30 C12 N1 C1 178.4(2) . . . . ?
C8 C7 N2 C6 -1.0(4) . . . . ?
C25 C7 N2 C6 176.5(2) . . . . ?
C5 C6 N2 C7 0.7(4) . . . . ?
C20 C6 N2 C7 -178.0(2) . . . . ?

_refine_diff_density_max         0.555
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.079

_shelxl_version_number           2014-3

