# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_compound
_database_code_depnum_ccdc_archive 'CCDC 1583614'
_audit_update_record             
;
2017-11-03 deposited with the CCDC.
2017-11-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H33 N5 O2 S, C2 H3 N'
_chemical_formula_sum            'C35 H36 N6 O2 S'
_chemical_formula_weight         604.76

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.700(2)
_cell_length_b                   8.4865(12)
_cell_length_c                   26.024(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.902(13)
_cell_angle_gamma                90
_cell_volume                     3207.3(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    118.6(5)
_cell_measurement_reflns_used    13476
_cell_measurement_theta_min      3.6260
_cell_measurement_theta_max      65.8440

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_F_000             1280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.220
_shelx_estimated_absorpt_T_min   0.696
_shelx_estimated_absorpt_T_max   0.829
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      118.6(5)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova (Cu) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18669
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_av_R_equivalents  0.1085
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.720
_diffrn_reflns_theta_max         61.169
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.845
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.845
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.845
_reflns_number_total             4909
_reflns_number_gt                3560
_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, Agilent Technologies'
_computing_cell_refinement       'ShelXT (Sheldrick, 2015)'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

_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)+(0.1420P)²+11.3969P]
 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         4909
_refine_ls_number_parameters     374
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.1668
_refine_ls_R_factor_gt           0.1428
_refine_ls_wR_factor_ref         0.3757
_refine_ls_wR_factor_gt          0.3548
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.052
_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
S1 S 0.8504(2) 0.4433(5) 0.47127(8) 0.1501(16) Uani 1 1 d . . . . .
O1 O 0.7919(3) 0.5429(7) 0.67424(16) 0.0781(15) Uani 1 1 d . . . . .
O2 O 0.9679(4) 0.3616(9) 0.6391(2) 0.105(2) Uani 1 1 d . . . . .
N1 N 0.3803(5) 0.4487(15) 0.6991(4) 0.154(4) Uani 1 1 d . . . . .
N2 N 0.9180(3) 0.4967(8) 0.73300(19) 0.0682(16) Uani 1 1 d . . . . .
N3 N 0.9512(5) 0.6095(10) 0.6085(2) 0.102(3) Uani 1 1 d . . . . .
H3 H 0.9498 0.7101 0.6165 0.122 Uiso 1 1 calc R U . . .
N4 N 0.9387(5) 0.5639(12) 0.5567(2) 0.128(4) Uani 1 1 d . . . . .
H4 H 0.9845 0.5743 0.5389 0.154 Uiso 1 1 calc R U . . .
N5 N 0.7907(5) 0.4931(9) 0.5621(2) 0.099(2) Uani 1 1 d . . . . .
H5 H 0.8022 0.5283 0.5943 0.119 Uiso 1 1 calc R U . . .
C1 C 0.3268(7) 0.505(2) 0.7372(8) 0.224(9) Uani 1 1 d . U . . .
H1C H 0.2619 0.4774 0.7262 0.269 Uiso 1 1 calc R U . . .
H1A H 0.3331 0.6193 0.7404 0.269 Uiso 1 1 calc R U . . .
H1B H 0.3490 0.4553 0.7708 0.269 Uiso 1 1 calc R U . . .
C2 C 0.3326(6) 0.3704(19) 0.6546(5) 0.168(6) Uani 1 1 d . . . . .
H2A H 0.3596 0.2658 0.6516 0.202 Uiso 1 1 calc R U . . .
H2C H 0.3379 0.4321 0.6234 0.202 Uiso 1 1 calc R U . . .
H2B H 0.2675 0.3594 0.6582 0.202 Uiso 1 1 calc R U . . .
C3 C 0.47614(19) 0.4382(7) 0.7122(2) 0.098(3) Uani 1 1 d G . . . .
C4 C 0.5204(3) 0.5124(7) 0.7568(2) 0.097(3) Uani 1 1 d G . . . .
H4A H 0.4856 0.5690 0.7785 0.117 Uiso 1 1 calc R U . . .
C5 C 0.6157(3) 0.5039(6) 0.76954(15) 0.078(2) Uani 1 1 d G . . . .
H5A H 0.6459 0.5547 0.8000 0.094 Uiso 1 1 calc R U . . .
C6 C 0.66665(19) 0.4212(6) 0.73773(15) 0.0686(19) Uani 1 1 d G . . . .
C7 C 0.6224(3) 0.3470(6) 0.69316(15) 0.073(2) Uani 1 1 d G . . . .
H7 H 0.6572 0.2904 0.6714 0.087 Uiso 1 1 calc R U . . .
C8 C 0.5271(3) 0.3554(7) 0.68040(16) 0.085(2) Uani 1 1 d G . . . .
H8 H 0.4969 0.3047 0.6499 0.102 Uiso 1 1 calc R U . . .
C9 C 0.7709(4) 0.4090(10) 0.7535(2) 0.0710(19) Uani 1 1 d . . . . .
H9A H 0.7880 0.4564 0.7884 0.085 Uiso 1 1 calc R U . . .
H9B H 0.7881 0.2962 0.7562 0.085 Uiso 1 1 calc R U . . .
C10 C 0.8258(4) 0.4875(10) 0.7169(2) 0.0695(19) Uani 1 1 d . . . . .
C11 C 0.9682(4) 0.4333(11) 0.7812(3) 0.080(2) Uani 1 1 d . . . . .
H11A H 0.9520 0.3216 0.7858 0.096 Uiso 1 1 calc R U . . .
H11B H 0.9553 0.4947 0.8116 0.096 Uiso 1 1 calc R U . . .
C12 C 1.0658(6) 0.4494(18) 0.7741(6) 0.156(5) Uani 1 1 d D U . . .
H12A H 1.1019 0.4944 0.8060 0.187 Uiso 1 1 calc R U . . .
H12B H 1.0914 0.3442 0.7682 0.187 Uiso 1 1 calc R U . . .
C13 C 1.0736(5) 0.5495(17) 0.7307(4) 0.132(5) Uani 1 1 d D . . . .
H13A H 1.1135 0.4997 0.7080 0.158 Uiso 1 1 calc R U . . .
H13B H 1.1011 0.6518 0.7430 0.158 Uiso 1 1 calc R U . . .
C14 C 0.9769(4) 0.5741(11) 0.7009(2) 0.076(2) Uani 1 1 d . . . . .
H14 H 0.9624 0.6892 0.6983 0.091 Uiso 1 1 calc R U . . .
C15 C 0.9655(5) 0.5015(13) 0.6464(3) 0.087(3) Uani 1 1 d . . . . .
C16 C 0.8580(6) 0.5040(12) 0.5330(3) 0.103(3) Uani 1 1 d . . . . .
C17 C 0.6997(5) 0.4269(10) 0.5443(3) 0.082(2) Uani 1 1 d . . . . .
H17A H 0.6878 0.4304 0.5058 0.099 Uiso 1 1 calc R U . . .
H17B H 0.6531 0.4944 0.5572 0.099 Uiso 1 1 calc R U . . .
C18 C 0.6870(4) 0.2611(9) 0.5614(2) 0.0652(17) Uani 1 1 d . . . . .
C19 C 0.7605(5) 0.1644(12) 0.5811(3) 0.083(2) Uani 1 1 d . . . . .
H19 H 0.8216 0.2038 0.5845 0.100 Uiso 1 1 calc R U . . .
C20 C 0.7456(6) 0.0135(12) 0.5954(3) 0.093(3) Uani 1 1 d . U . . .
H20 H 0.7971 -0.0518 0.6071 0.112 Uiso 1 1 calc R U . . .
C21 C 0.6578(6) -0.0483(10) 0.5936(3) 0.085(2) Uani 1 1 d . U . . .
C22 C 0.5799(3) 0.0488(5) 0.57417(17) 0.0699(18) Uani 1 1 d G . . . .
C23 C 0.5939(2) 0.2010(5) 0.55732(17) 0.0635(17) Uani 1 1 d G . . . .
C24 C 0.5190(3) 0.2948(5) 0.53771(18) 0.082(2) Uani 1 1 d G U . . .
H24 H 0.5286 0.3988 0.5262 0.098 Uiso 1 1 calc R U . . .
C25 C 0.4301(2) 0.2363(7) 0.5350(2) 0.101(3) Uani 1 1 d G U . . .
H25 H 0.3789 0.3004 0.5216 0.121 Uiso 1 1 calc R U . . .
C26 C 0.4160(2) 0.0841(7) 0.5518(2) 0.100(2) Uani 1 1 d G U . . .
C27 C 0.4909(4) -0.0097(5) 0.57141(19) 0.086(2) Uani 1 1 d G U . . .
C28 C 0.4741(9) -0.1617(14) 0.5885(4) 0.121(3) Uani 1 1 d . U . . .
C29 C 0.5536(11) -0.2579(13) 0.6076(4) 0.129(4) Uani 1 1 d . U . . .
H29 H 0.5442 -0.3623 0.6188 0.155 Uiso 1 1 calc R U . . .
C30 C 0.6399(9) -0.2049(12) 0.6100(3) 0.111(3) Uani 1 1 d . . . . .
H30 H 0.6900 -0.2721 0.6228 0.134 Uiso 1 1 calc R U . . .
C31 C 0.3871(13) -0.2259(18) 0.5870(5) 0.160(7) Uani 1 1 d . . . . .
H31 H 0.3773 -0.3302 0.5982 0.192 Uiso 1 1 calc R U . . .
C32 C 0.3151(12) -0.125(3) 0.5677(6) 0.177(7) Uani 1 1 d . U . . .
H32 H 0.2542 -0.1637 0.5665 0.213 Uiso 1 1 calc R U . . .
C33 C 0.3242(7) 0.023(2) 0.5507(4) 0.141(5) Uani 1 1 d . U . . .
H33 H 0.2718 0.0853 0.5383 0.169 Uiso 1 1 calc R U . . .
N6 N 0.9908(7) 0.9431(12) 0.6009(4) 0.130(3) Uani 1 1 d . . . . .
C34 C 1.0214(7) 1.0339(13) 0.5811(4) 0.106(3) Uani 1 1 d . . . . .
C35 C 1.0554(11) 1.1611(17) 0.5519(5) 0.174(6) Uani 1 1 d . . . . .
H35A H 1.0928 1.1173 0.5273 0.261 Uiso 1 1 calc R U . . .
H35B H 1.0931 1.2326 0.5759 0.261 Uiso 1 1 calc R U . . .
H35C H 1.0032 1.2192 0.5328 0.261 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
S1 C16 1.674(8) . ?
O1 C10 1.236(8) . ?
O2 C15 1.204(10) . ?
N1 C3 1.400(7) . ?
N1 C2 1.422(16) . ?
N1 C1 1.437(18) . ?
N2 C10 1.358(8) . ?
N2 C14 1.451(9) . ?
N2 C11 1.455(9) . ?
N3 C15 1.340(12) . ?
N3 N4 1.386(8) . ?
N3 H3 0.8800 . ?
N4 C16 1.349(10) . ?
N4 H4 0.8800 . ?
N5 C16 1.339(10) . ?
N5 C17 1.459(9) . ?
N5 H5 0.8800 . ?
C1 H1C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2C 0.9800 . ?
C2 H2B 0.9800 . ?
C3 C4 1.3900 . ?
C3 C8 1.3900 . ?
C4 C5 1.3900 . ?
C4 H4A 0.9500 . ?
C5 C6 1.3900 . ?
C5 H5A 0.9500 . ?
C6 C7 1.3900 . ?
C6 C9 1.528(6) . ?
C7 C8 1.3900 . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.496(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C11 C12 1.481(12) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.430(12) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.525(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.530(9) . ?
C14 H14 1.0000 . ?
C17 C18 1.496(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.390(10) . ?
C18 C23 1.449(7) . ?
C19 C20 1.361(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(12) . ?
C20 H20 0.9500 . ?
C21 C30 1.432(13) . ?
C21 C22 1.438(9) . ?
C22 C23 1.3900 . ?
C22 C27 1.3900 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C24 H24 0.9500 . ?
C25 C26 1.3900 . ?
C25 H25 0.9500 . ?
C26 C27 1.3900 . ?
C26 C33 1.442(10) . ?
C27 C28 1.399(12) . ?
C28 C31 1.385(17) . ?
C28 C29 1.449(17) . ?
C29 C30 1.337(15) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.39(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.34(2) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
N6 C34 1.065(12) . ?
C34 C35 1.452(17) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 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
C3 N1 C2 121.3(10) . . ?
C3 N1 C1 119.4(10) . . ?
C2 N1 C1 117.5(9) . . ?
C10 N2 C14 120.2(5) . . ?
C10 N2 C11 126.4(6) . . ?
C14 N2 C11 113.3(5) . . ?
C15 N3 N4 120.5(8) . . ?
C15 N3 H3 119.8 . . ?
N4 N3 H3 119.8 . . ?
C16 N4 N3 121.7(7) . . ?
C16 N4 H4 119.2 . . ?
N3 N4 H4 119.2 . . ?
C16 N5 C17 124.6(6) . . ?
C16 N5 H5 117.7 . . ?
C17 N5 H5 117.7 . . ?
N1 C1 H1C 109.5 . . ?
N1 C1 H1A 109.5 . . ?
H1C C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1C C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2C C2 H2B 109.5 . . ?
C4 C3 C8 120.0 . . ?
C4 C3 N1 119.9(6) . . ?
C8 C3 N1 120.1(6) . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 C9 120.9(4) . . ?
C5 C6 C9 119.1(4) . . ?
C6 C7 C8 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C3 120.0 . . ?
C7 C8 H8 120.0 . . ?
C3 C8 H8 120.0 . . ?
C10 C9 C6 114.6(5) . . ?
C10 C9 H9A 108.6 . . ?
C6 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
C6 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
O1 C10 N2 120.0(6) . . ?
O1 C10 C9 123.9(5) . . ?
N2 C10 C9 116.0(6) . . ?
N2 C11 C12 103.3(7) . . ?
N2 C11 H11A 111.1 . . ?
C12 C11 H11A 111.1 . . ?
N2 C11 H11B 111.1 . . ?
C12 C11 H11B 111.1 . . ?
H11A C11 H11B 109.1 . . ?
C13 C12 C11 110.5(8) . . ?
C13 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C12 C13 C14 107.5(7) . . ?
C12 C13 H13A 110.2 . . ?
C14 C13 H13A 110.2 . . ?
C12 C13 H13B 110.2 . . ?
C14 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
N2 C14 C13 103.7(7) . . ?
N2 C14 C15 111.2(6) . . ?
C13 C14 C15 112.1(7) . . ?
N2 C14 H14 109.9 . . ?
C13 C14 H14 109.9 . . ?
C15 C14 H14 109.9 . . ?
O2 C15 N3 124.2(8) . . ?
O2 C15 C14 122.9(10) . . ?
N3 C15 C14 112.9(8) . . ?
N5 C16 N4 116.2(7) . . ?
N5 C16 S1 125.2(6) . . ?
N4 C16 S1 118.6(6) . . ?
N5 C17 C18 114.7(7) . . ?
N5 C17 H17A 108.6 . . ?
C18 C17 H17A 108.6 . . ?
N5 C17 H17B 108.6 . . ?
C18 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
C19 C18 C23 119.4(7) . . ?
C19 C18 C17 122.7(7) . . ?
C23 C18 C17 118.0(6) . . ?
C20 C19 C18 120.5(7) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 122.4(8) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
C20 C21 C30 123.7(9) . . ?
C20 C21 C22 118.7(8) . . ?
C30 C21 C22 117.6(8) . . ?
C23 C22 C27 120.0 . . ?
C23 C22 C21 119.6(5) . . ?
C27 C22 C21 120.4(5) . . ?
C24 C23 C22 120.0 . . ?
C24 C23 C18 120.7(4) . . ?
C22 C23 C18 119.3(4) . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 C33 120.9(8) . . ?
C27 C26 C33 119.1(8) . . ?
C26 C27 C22 120.0 . . ?
C26 C27 C28 118.4(7) . . ?
C22 C27 C28 121.6(7) . . ?
C31 C28 C27 124.2(13) . . ?
C31 C28 C29 118.7(12) . . ?
C27 C28 C29 117.1(10) . . ?
C30 C29 C28 122.4(10) . . ?
C30 C29 H29 118.8 . . ?
C28 C29 H29 118.8 . . ?
C29 C30 C21 121.0(11) . . ?
C29 C30 H30 119.5 . . ?
C21 C30 H30 119.5 . . ?
C28 C31 C32 114.5(14) . . ?
C28 C31 H31 122.8 . . ?
C32 C31 H31 122.8 . . ?
C33 C32 C31 125.7(14) . . ?
C33 C32 H32 117.1 . . ?
C31 C32 H32 117.1 . . ?
C32 C33 C26 118.1(14) . . ?
C32 C33 H33 120.9 . . ?
C26 C33 H33 120.9 . . ?
N6 C34 C35 175.2(15) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

_refine_diff_density_max         0.704
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.072

_shelxl_version_number           2013-2

