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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_jms-230-1
_database_code_depnum_ccdc_archive 'CCDC 1504044'
_audit_update_record             
;
2016-09-12 deposited with the CCDC.
2016-09-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
rac-(4S,5aS,10bS)-5-benzyl-4-(tert-butyl)-1,2,4,5,5a,6-hexahydropyrrolo[3',2':3,4]pyrrolo[2,3-b]indole
_chemical_name_common            8ah
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H27 N3'
_chemical_formula_sum            'C23 H27 N3'
_chemical_formula_weight         345.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   12.0143(3)
_cell_length_b                   8.3594(2)
_cell_length_c                   19.0526(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.316(2)
_cell_angle_gamma                90
_cell_volume                     1913.47(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    104(4)
_cell_measurement_reflns_used    4222
_cell_measurement_theta_min      3.6470
_cell_measurement_theta_max      74.9470

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_F_000             744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_T_min  0.87042
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.779
_oxdiff_exptl_absorpt_empirical_full_max 1.692
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_diffrn_ambient_temperature      104(4)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4839
_diffrn_reflns_number            7428
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.679
_diffrn_reflns_theta_max         75.084
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             3773
_reflns_number_gt                3215
_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 1.171.38.41r (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2016)'
_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+0.6978P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3773
_refine_ls_number_parameters     242
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.1660
_refine_ls_wR_factor_gt          0.1480
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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 0.36215(13) 0.5029(2) 0.29303(8) 0.0209(4) Uani 1 1 d . . . . .
H2 H 0.4879(18) 0.390(3) 0.3401(12) 0.031(6) Uiso 1 1 d . . . . .
C2 C 0.26162(13) 0.4440(2) 0.26670(8) 0.0193(3) Uani 1 1 d . . . . .
C6 C 0.37913(14) 0.6665(2) 0.30077(9) 0.0247(4) Uani 1 1 d . . . . .
H6 H 0.4465 0.7066 0.3174 0.030 Uiso 1 1 calc R U . . .
C3 C 0.17588(14) 0.5461(2) 0.24893(8) 0.0239(4) Uani 1 1 d . . . . .
H3 H 0.1091 0.5062 0.2314 0.029 Uiso 1 1 calc R U . . .
C5 C 0.29190(15) 0.7679(2) 0.28278(9) 0.0274(4) Uani 1 1 d . . . . .
H5 H 0.3015 0.8778 0.2877 0.033 Uiso 1 1 calc R U . . .
C4 C 0.19104(15) 0.7104(2) 0.25772(9) 0.0276(4) Uani 1 1 d . . . . .
H4 H 0.1337 0.7810 0.2468 0.033 Uiso 1 1 calc R U . . .
C7 C 0.26919(13) 0.2630(2) 0.26247(8) 0.0198(4) Uani 1 1 d . . . . .
C8 C 0.37214(13) 0.23037(19) 0.30895(8) 0.0200(3) Uani 1 1 d . . . . .
H8 H 0.4147 0.1385 0.2918 0.024 Uiso 1 1 calc R U . . .
N9 N 0.43741(11) 0.37792(17) 0.30567(8) 0.0219(3) Uani 1 1 d . . . . .
C11 C 0.13371(15) 0.1421(2) 0.18717(9) 0.0272(4) Uani 1 1 d . . . . .
H11A H 0.0865 0.2281 0.1702 0.033 Uiso 1 1 calc R U . . .
H11B H 0.1233 0.0496 0.1571 0.033 Uiso 1 1 calc R U . . .
C10 C 0.25695(14) 0.1945(2) 0.18796(8) 0.0239(4) Uani 1 1 d . . . . .
H10A H 0.3063 0.1042 0.1807 0.029 Uiso 1 1 calc R U . . .
H10B H 0.2714 0.2752 0.1526 0.029 Uiso 1 1 calc R U . . .
N12 N 0.10652(12) 0.10192(18) 0.26115(7) 0.0235(3) Uani 1 1 d . . . . .
C13 C 0.17997(13) 0.16957(19) 0.29930(8) 0.0196(3) Uani 1 1 d . . . . .
C14 C 0.20758(13) 0.1449(2) 0.37582(8) 0.0202(3) Uani 1 1 d . . . . .
H14 H 0.2058 0.0298 0.3854 0.024 Uiso 1 1 calc R U . . .
N15 N 0.32547(11) 0.19907(17) 0.38012(7) 0.0200(3) Uani 1 1 d . . . . .
C16 C 0.12744(13) 0.2290(2) 0.42803(8) 0.0233(4) Uani 1 1 d . . . . .
C17 C 0.17142(15) 0.2123(3) 0.50314(9) 0.0298(4) Uani 1 1 d . . . . .
H17A H 0.1187 0.2576 0.5352 0.045 Uiso 1 1 calc R U . . .
H17B H 0.2411 0.2677 0.5075 0.045 Uiso 1 1 calc R U . . .
H17C H 0.1821 0.1012 0.5139 0.045 Uiso 1 1 calc R U . . .
C18 C 0.11347(15) 0.4068(2) 0.41147(9) 0.0290(4) Uani 1 1 d . . . . .
H18A H 0.0679 0.4558 0.4467 0.044 Uiso 1 1 calc R U . . .
H18B H 0.0785 0.4188 0.3663 0.044 Uiso 1 1 calc R U . . .
H18C H 0.1852 0.4575 0.4110 0.044 Uiso 1 1 calc R U . . .
C19 C 0.01453(14) 0.1459(3) 0.42224(9) 0.0315(4) Uani 1 1 d . . . . .
H19A H 0.0234 0.0337 0.4314 0.047 Uiso 1 1 calc R U . . .
H19B H -0.0151 0.1607 0.3758 0.047 Uiso 1 1 calc R U . . .
H19C H -0.0357 0.1912 0.4559 0.047 Uiso 1 1 calc R U . . .
C20 C 0.39688(14) 0.0885(2) 0.42042(9) 0.0234(4) Uani 1 1 d . . . . .
H20A H 0.4083 -0.0082 0.3933 0.028 Uiso 1 1 calc R U . . .
H20B H 0.3595 0.0591 0.4635 0.028 Uiso 1 1 calc R U . . .
C24 C 0.71334(15) 0.3034(3) 0.46950(10) 0.0320(4) Uani 1 1 d . . . . .
H24 H 0.7815 0.3509 0.4798 0.038 Uiso 1 1 calc R U . . .
C21 C 0.50803(14) 0.1615(2) 0.43804(8) 0.0226(4) Uani 1 1 d . . . . .
C22 C 0.60354(14) 0.1204(2) 0.40061(9) 0.0263(4) Uani 1 1 d . . . . .
H22 H 0.5989 0.0452 0.3648 0.032 Uiso 1 1 calc R U . . .
C26 C 0.51795(15) 0.2743(2) 0.49155(9) 0.0264(4) Uani 1 1 d . . . . .
H26 H 0.4553 0.3025 0.5172 0.032 Uiso 1 1 calc R U . . .
C25 C 0.61900(16) 0.3450(2) 0.50730(10) 0.0312(4) Uani 1 1 d . . . . .
H25 H 0.6239 0.4203 0.5431 0.037 Uiso 1 1 calc R U . . .
C23 C 0.70526(15) 0.1910(3) 0.41643(9) 0.0315(4) Uani 1 1 d . . . . .
H23 H 0.7683 0.1625 0.3912 0.038 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
C1 C6 1.390(2) . ?
C1 C2 1.395(2) . ?
C1 N9 1.402(2) . ?
C2 C3 1.379(2) . ?
C2 C7 1.518(2) . ?
C6 C5 1.390(3) . ?
C6 H6 0.9300 . ?
C3 C4 1.395(3) . ?
C3 H3 0.9300 . ?
C5 C4 1.386(3) . ?
C5 H5 0.9300 . ?
C4 H4 0.9300 . ?
C7 C13 1.503(2) . ?
C7 C10 1.537(2) . ?
C7 C8 1.542(2) . ?
C8 N9 1.463(2) . ?
C8 N15 1.4932(19) . ?
C8 H8 0.9800 . ?
N9 H2 0.90(2) . ?
C11 N12 1.487(2) . ?
C11 C10 1.544(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
N12 C13 1.273(2) . ?
C13 C14 1.507(2) . ?
C14 N15 1.489(2) . ?
C14 C16 1.556(2) . ?
C14 H14 0.9800 . ?
N15 C20 1.474(2) . ?
C16 C19 1.527(2) . ?
C16 C18 1.528(3) . ?
C16 C17 1.529(2) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.504(2) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C24 C23 1.384(3) . ?
C24 C25 1.390(3) . ?
C24 H24 0.9300 . ?
C21 C26 1.393(2) . ?
C21 C22 1.397(2) . ?
C22 C23 1.389(3) . ?
C22 H22 0.9300 . ?
C26 C25 1.382(3) . ?
C26 H26 0.9300 . ?
C25 H25 0.9300 . ?
C23 H23 0.9300 . ?

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
C6 C1 C2 120.76(15) . . ?
C6 C1 N9 128.37(15) . . ?
C2 C1 N9 110.80(14) . . ?
C3 C2 C1 120.94(16) . . ?
C3 C2 C7 130.47(15) . . ?
C1 C2 C7 108.59(14) . . ?
C1 C6 C5 117.65(16) . . ?
C1 C6 H6 121.2 . . ?
C5 C6 H6 121.2 . . ?
C2 C3 C4 118.88(16) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C4 C5 C6 122.00(16) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C4 C3 119.75(16) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C13 C7 C2 116.75(13) . . ?
C13 C7 C10 99.93(12) . . ?
C2 C7 C10 114.53(13) . . ?
C13 C7 C8 102.23(12) . . ?
C2 C7 C8 101.19(12) . . ?
C10 C7 C8 122.47(14) . . ?
N9 C8 N15 112.99(13) . . ?
N9 C8 C7 104.76(13) . . ?
N15 C8 C7 104.39(12) . . ?
N9 C8 H8 111.4 . . ?
N15 C8 H8 111.4 . . ?
C7 C8 H8 111.4 . . ?
C1 N9 C8 106.88(13) . . ?
C1 N9 H2 118.4(14) . . ?
C8 N9 H2 115.1(15) . . ?
N12 C11 C10 105.69(13) . . ?
N12 C11 H11A 110.6 . . ?
C10 C11 H11A 110.6 . . ?
N12 C11 H11B 110.6 . . ?
C10 C11 H11B 110.6 . . ?
H11A C11 H11B 108.7 . . ?
C7 C10 C11 101.63(13) . . ?
C7 C10 H10A 111.4 . . ?
C11 C10 H10A 111.4 . . ?
C7 C10 H10B 111.4 . . ?
C11 C10 H10B 111.4 . . ?
H10A C10 H10B 109.3 . . ?
C13 N12 C11 106.60(14) . . ?
N12 C13 C7 117.28(14) . . ?
N12 C13 C14 129.77(15) . . ?
C7 C13 C14 111.64(13) . . ?
N15 C14 C13 102.47(12) . . ?
N15 C14 C16 114.78(13) . . ?
C13 C14 C16 115.01(13) . . ?
N15 C14 H14 108.1 . . ?
C13 C14 H14 108.1 . . ?
C16 C14 H14 108.1 . . ?
C20 N15 C14 112.89(13) . . ?
C20 N15 C8 111.25(12) . . ?
C14 N15 C8 111.42(12) . . ?
C19 C16 C18 109.31(15) . . ?
C19 C16 C17 109.16(14) . . ?
C18 C16 C17 108.59(15) . . ?
C19 C16 C14 107.50(14) . . ?
C18 C16 C14 112.03(13) . . ?
C17 C16 C14 110.20(13) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N15 C20 C21 112.06(13) . . ?
N15 C20 H20A 109.2 . . ?
C21 C20 H20A 109.2 . . ?
N15 C20 H20B 109.2 . . ?
C21 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C23 C24 C25 119.63(17) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C21 C22 118.20(16) . . ?
C26 C21 C20 120.66(15) . . ?
C22 C21 C20 121.13(15) . . ?
C23 C22 C21 120.61(17) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C25 C26 C21 121.33(17) . . ?
C25 C26 H26 119.3 . . ?
C21 C26 H26 119.3 . . ?
C26 C25 C24 119.88(17) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C24 C23 C22 120.34(17) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?

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
C6 C1 C2 C3 -1.2(2) . . . . ?
N9 C1 C2 C3 -178.55(14) . . . . ?
C6 C1 C2 C7 178.42(14) . . . . ?
N9 C1 C2 C7 1.09(17) . . . . ?
C2 C1 C6 C5 1.3(2) . . . . ?
N9 C1 C6 C5 178.12(15) . . . . ?
C1 C2 C3 C4 0.0(2) . . . . ?
C7 C2 C3 C4 -179.58(15) . . . . ?
C1 C6 C5 C4 -0.2(3) . . . . ?
C6 C5 C4 C3 -1.0(3) . . . . ?
C2 C3 C4 C5 1.1(2) . . . . ?
C3 C2 C7 C13 -55.0(2) . . . . ?
C1 C2 C7 C13 125.40(14) . . . . ?
C3 C2 C7 C10 61.2(2) . . . . ?
C1 C2 C7 C10 -118.35(15) . . . . ?
C3 C2 C7 C8 -164.99(16) . . . . ?
C1 C2 C7 C8 15.43(16) . . . . ?
C13 C7 C8 N9 -146.46(13) . . . . ?
C2 C7 C8 N9 -25.65(15) . . . . ?
C10 C7 C8 N9 103.22(16) . . . . ?
C13 C7 C8 N15 -27.48(15) . . . . ?
C2 C7 C8 N15 93.34(13) . . . . ?
C10 C7 C8 N15 -137.79(14) . . . . ?
C6 C1 N9 C8 164.45(16) . . . . ?
C2 C1 N9 C8 -18.48(17) . . . . ?
N15 C8 N9 C1 -85.32(15) . . . . ?
C7 C8 N9 C1 27.69(16) . . . . ?
C13 C7 C10 C11 26.45(15) . . . . ?
C2 C7 C10 C11 -99.15(15) . . . . ?
C8 C7 C10 C11 137.94(15) . . . . ?
N12 C11 C10 C7 -28.93(17) . . . . ?
C10 C11 N12 C13 19.30(19) . . . . ?
C11 N12 C13 C7 -0.9(2) . . . . ?
C11 N12 C13 C14 -166.57(16) . . . . ?
C2 C7 C13 N12 106.50(17) . . . . ?
C10 C7 C13 N12 -17.57(19) . . . . ?
C8 C7 C13 N12 -144.14(15) . . . . ?
C2 C7 C13 C14 -85.29(17) . . . . ?
C10 C7 C13 C14 150.63(13) . . . . ?
C8 C7 C13 C14 24.07(17) . . . . ?
N12 C13 C14 N15 155.87(17) . . . . ?
C7 C13 C14 N15 -10.46(17) . . . . ?
N12 C13 C14 C16 -78.9(2) . . . . ?
C7 C13 C14 C16 114.77(15) . . . . ?
C13 C14 N15 C20 -134.45(13) . . . . ?
C16 C14 N15 C20 100.17(16) . . . . ?
C13 C14 N15 C8 -8.41(17) . . . . ?
C16 C14 N15 C8 -133.80(14) . . . . ?
N9 C8 N15 C20 -96.60(16) . . . . ?
C7 C8 N15 C20 150.16(13) . . . . ?
N9 C8 N15 C14 136.47(14) . . . . ?
C7 C8 N15 C14 23.23(17) . . . . ?
N15 C14 C16 C19 -173.58(13) . . . . ?
C13 C14 C16 C19 67.88(18) . . . . ?
N15 C14 C16 C18 66.31(17) . . . . ?
C13 C14 C16 C18 -52.23(19) . . . . ?
N15 C14 C16 C17 -54.71(19) . . . . ?
C13 C14 C16 C17 -173.26(14) . . . . ?
C14 N15 C20 C21 -167.19(13) . . . . ?
C8 N15 C20 C21 66.69(17) . . . . ?
N15 C20 C21 C26 76.41(19) . . . . ?
N15 C20 C21 C22 -102.47(18) . . . . ?
C26 C21 C22 C23 -0.2(3) . . . . ?
C20 C21 C22 C23 178.70(16) . . . . ?
C22 C21 C26 C25 0.4(3) . . . . ?
C20 C21 C26 C25 -178.52(16) . . . . ?
C21 C26 C25 C24 -0.2(3) . . . . ?
C23 C24 C25 C26 -0.2(3) . . . . ?
C25 C24 C23 C22 0.3(3) . . . . ?
C21 C22 C23 C24 -0.2(3) . . . . ?

_refine_diff_density_max         0.316
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.062


_chemical_compound_source        synthesis
