# 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_ev2007
_database_code_depnum_ccdc_archive 'CCDC 1515145'
_audit_update_record             
;
2016-11-04 deposited with the CCDC.
2017-05-19 downloaded from the CCDC.
;
_audit_creation_date             2016-08-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C28 H30 N2 O4'
_chemical_formula_sum            'C28 H30 N2 O4'
_chemical_formula_weight         458.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C28 H30 N2 O4'
_chemical_oxdiff_usercomment     HE-01
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.4289(10)
_cell_length_b                   9.9800(5)
_cell_length_c                   28.0460(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4878.4(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7855
_cell_measurement_temperature    293.8(3)
_cell_measurement_theta_max      27.2570
_cell_measurement_theta_min      2.8950
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light brown'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            25978
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.461
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.8(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9631
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  25.00   1.00   52.27    --  -17.00 -99.00 -60.00   45
  2  ω    -86.00   4.00   1.00   52.27    --  -17.00 -57.00-120.00   90
  3  ω    -51.00  49.00   1.00   52.27    --   19.03 -77.00  90.00  100
  4  ω    -42.00  10.00   1.00   52.27    --  -17.00  38.00 -90.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0315154000
_diffrn_orient_matrix_UB_12      0.0318022000
_diffrn_orient_matrix_UB_13      0.0113251000
_diffrn_orient_matrix_UB_21      0.0213843000
_diffrn_orient_matrix_UB_22      0.0040467000
_diffrn_orient_matrix_UB_23      0.0214539000
_diffrn_orient_matrix_UB_31      0.0144404000
_diffrn_orient_matrix_UB_32      0.0634302000
_diffrn_orient_matrix_UB_33      -0.0070626000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3457
_reflns_number_total             4965
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.995
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4965
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0732
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0999P)²+4.1794P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1971
_refine_ls_wR_factor_ref         0.2238
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C4(H4)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C23(H23A,H23B)
2.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C18(H18), C19(H19), C20(H20), C25(H25), C26(H26), C28(H28),
 C29(H29), C33(H33)
2.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C31(H31A,H31B,
 H31C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
N1 N 0.14476(12) 0.3054(2) 0.44866(7) 0.0401(5) Uani 1 1 d . . . . .
C2 C 0.08849(14) 0.1966(2) 0.44272(8) 0.0361(5) Uani 1 1 d . . . . .
H2 H 0.0389 0.2232 0.4562 0.043 Uiso 1 1 calc R . . . .
C3 C 0.08227(15) 0.1822(2) 0.38804(8) 0.0395(6) Uani 1 1 d . . . . .
C4 C 0.16404(16) 0.2242(3) 0.37101(9) 0.0465(6) Uani 1 1 d . . . . .
H4 H 0.1969 0.1471 0.3638 0.056 Uiso 1 1 calc R . . . .
C5 C 0.19511(16) 0.3097(3) 0.41216(9) 0.0458(6) Uani 1 1 d . . . . .
N6 N 0.15232(17) 0.3102(3) 0.33021(8) 0.0608(7) Uani 1 1 d . . . . .
C7 C 0.0813(2) 0.3625(3) 0.32903(10) 0.0648(9) Uani 1 1 d . . . . .
C8 C 0.03327(18) 0.2919(3) 0.36563(9) 0.0506(7) Uani 1 1 d . . . . .
C9 C 0.15362(16) 0.3893(3) 0.49222(9) 0.0458(6) Uani 1 1 d . . . . .
C10 C 0.1546(2) 0.5355(3) 0.47653(14) 0.0682(9) Uani 1 1 d . . . . .
H10A H 0.1956 0.5492 0.4542 0.102 Uiso 1 1 calc GR . . . .
H10B H 0.1624 0.5920 0.5038 0.102 Uiso 1 1 calc GR . . . .
H10C H 0.1066 0.5575 0.4617 0.102 Uiso 1 1 calc GR . . . .
C11 C 0.22718(19) 0.3493(4) 0.51808(11) 0.0627(8) Uani 1 1 d . . . . .
H11A H 0.2229 0.2584 0.5290 0.094 Uiso 1 1 calc GR . . . .
H11B H 0.2350 0.4075 0.5449 0.094 Uiso 1 1 calc GR . . . .
H11C H 0.2699 0.3569 0.4966 0.094 Uiso 1 1 calc GR . . . .
C12 C 0.0853(2) 0.3674(3) 0.52549(12) 0.0645(9) Uani 1 1 d . . . . .
H12A H 0.0387 0.3898 0.5091 0.097 Uiso 1 1 calc GR . . . .
H12B H 0.0907 0.4234 0.5531 0.097 Uiso 1 1 calc GR . . . .
H12C H 0.0837 0.2751 0.5352 0.097 Uiso 1 1 calc GR . . . .
C13 C 0.11671(16) 0.0683(3) 0.46630(9) 0.0434(6) Uani 1 1 d . . . . .
H13A H 0.1704 0.0559 0.4584 0.052 Uiso 1 1 calc R . . . .
H13B H 0.1132 0.0788 0.5006 0.052 Uiso 1 1 calc R . . . .
C14 C 0.07367(15) -0.0548(3) 0.45221(9) 0.0442(6) Uani 1 1 d . . . . .
C15 C 0.05592(15) -0.0672(2) 0.40076(9) 0.0425(6) Uani 1 1 d . . . . .
C16 C 0.05926(14) 0.0441(2) 0.37061(9) 0.0406(6) Uani 1 1 d . . . . .
C17 C 0.04126(18) 0.0243(3) 0.32275(10) 0.0550(7) Uani 1 1 d . . . . .
H17 H 0.0403 0.0976 0.3023 0.066 Uiso 1 1 calc R . . . .
C18 C 0.0248(2) -0.1011(3) 0.30489(11) 0.0654(9) Uani 1 1 d . . . . .
H18 H 0.0146 -0.1116 0.2726 0.078 Uiso 1 1 calc R . . . .
C19 C 0.0233(2) -0.2106(3) 0.33452(13) 0.0655(9) Uani 1 1 d . . . . .
H19 H 0.0127 -0.2952 0.3224 0.079 Uiso 1 1 calc R . . . .
C20 C 0.03780(18) -0.1937(3) 0.38252(11) 0.0554(7) Uani 1 1 d . . . . .
H20 H 0.0355 -0.2671 0.4029 0.066 Uiso 1 1 calc R . . . .
O21 O 0.05725(14) -0.1407(2) 0.48097(8) 0.0650(6) Uani 1 1 d . . . . .
O22 O 0.25400(12) 0.3756(2) 0.40961(7) 0.0629(6) Uani 1 1 d . . . . .
C23 C 0.2149(3) 0.3489(4) 0.29846(11) 0.0821(12) Uani 1 1 d . . . . .
H23A H 0.2617 0.3578 0.3169 0.098 Uiso 1 1 calc R . . . .
H23B H 0.2034 0.4356 0.2846 0.098 Uiso 1 1 calc R . . . .
C24 C 0.2279(2) 0.2493(4) 0.25911(10) 0.0640(9) Uani 1 1 d . . . . .
C25 C 0.3009(3) 0.2016(5) 0.24492(15) 0.0907(13) Uani 1 1 d . . . . .
H25 H 0.3449 0.2303 0.2606 0.109 Uiso 1 1 calc R . . . .
C26 C 0.3061(3) 0.1092(4) 0.20645(14) 0.0858(12) Uani 1 1 d . . . . .
H26 H 0.3542 0.0770 0.1979 0.103 Uiso 1 1 calc R . . . .
C27 C 0.2469(3) 0.0678(4) 0.18276(14) 0.0878(12) Uani 1 1 d . . . . .
C28 C 0.1791(3) 0.1100(5) 0.19671(17) 0.1084(16) Uani 1 1 d . . . . .
H28 H 0.1360 0.0784 0.1807 0.130 Uiso 1 1 calc R . . . .
C29 C 0.1684(2) 0.1975(5) 0.23342(14) 0.0867(12) Uani 1 1 d . . . . .
H29 H 0.1187 0.2230 0.2413 0.104 Uiso 1 1 calc R . . . .
O30 O 0.2494(2) -0.0213(4) 0.14327(11) 0.1181(12) Uani 1 1 d . . . . .
C31 C 0.3148(4) -0.0828(6) 0.1327(2) 0.131(2) Uani 1 1 d . . . . .
H31A H 0.3153 -0.1056 0.0995 0.197 Uiso 1 1 calc GR . . . .
H31B H 0.3193 -0.1630 0.1514 0.197 Uiso 1 1 calc GR . . . .
H31C H 0.3571 -0.0244 0.1396 0.197 Uiso 1 1 calc GR . . . .
O32 O 0.0584(2) 0.4497(2) 0.30142(9) 0.0971(10) Uani 1 1 d . . . . .
C33 C -0.0392(2) 0.3205(3) 0.37222(12) 0.0654(9) Uani 1 1 d . . . . .
H33 H -0.0582 0.3922 0.3547 0.078 Uiso 1 1 calc R . . . .
C34 C -0.0952(2) 0.2523(5) 0.40445(14) 0.0832(12) Uani 1 1 d . . . . .
H34A H -0.1435 0.2428 0.3884 0.125 Uiso 1 1 calc GR . . . .
H34B H -0.1021 0.3049 0.4328 0.125 Uiso 1 1 calc GR . . . .
H34C H -0.0760 0.1653 0.4129 0.125 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C2 1.472(3) . ?
N1 C5 1.349(3) . ?
N1 C9 1.489(3) . ?
C2 H2 0.9800 . ?
C2 C3 1.544(3) . ?
C2 C13 1.523(3) . ?
C3 C4 1.560(4) . ?
C3 C8 1.524(3) . ?
C3 C16 1.516(3) . ?
C4 H4 0.9800 . ?
C4 C5 1.534(4) . ?
C4 N6 1.444(3) . ?
C5 O22 1.221(3) . ?
N6 C7 1.345(5) . ?
N6 C23 1.460(4) . ?
C7 C8 1.500(5) . ?
C7 O32 1.231(4) . ?
C8 C33 1.308(5) . ?
C9 C10 1.525(4) . ?
C9 C11 1.526(4) . ?
C9 C12 1.528(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.493(4) . ?
C14 C15 1.481(4) . ?
C14 O21 1.211(3) . ?
C15 C16 1.397(4) . ?
C15 C20 1.398(4) . ?
C16 C17 1.393(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.378(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.373(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.380(5) . ?
C20 H20 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.502(5) . ?
C24 C25 1.415(6) . ?
C24 C29 1.364(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.422(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.295(6) . ?
C27 C28 1.314(7) . ?
C27 O30 1.421(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.363(6) . ?
C29 H29 0.9300 . ?
O30 C31 1.327(7) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C33 H33 0.9300 . ?
C33 C34 1.494(6) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 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
C2 N1 C9 125.20(19) . . ?
C5 N1 C2 111.8(2) . . ?
C5 N1 C9 122.5(2) . . ?
N1 C2 H2 110.2 . . ?
N1 C2 C3 103.17(18) . . ?
N1 C2 C13 110.83(19) . . ?
C3 C2 H2 110.2 . . ?
C13 C2 H2 110.2 . . ?
C13 C2 C3 112.07(19) . . ?
C2 C3 C4 102.41(19) . . ?
C8 C3 C2 112.5(2) . . ?
C8 C3 C4 101.1(2) . . ?
C16 C3 C2 115.0(2) . . ?
C16 C3 C4 112.8(2) . . ?
C16 C3 C8 111.8(2) . . ?
C3 C4 H4 112.7 . . ?
C5 C4 C3 104.0(2) . . ?
C5 C4 H4 112.7 . . ?
N6 C4 C3 105.8(2) . . ?
N6 C4 H4 112.7 . . ?
N6 C4 C5 108.4(2) . . ?
N1 C5 C4 108.9(2) . . ?
O22 C5 N1 127.5(2) . . ?
O22 C5 C4 123.5(2) . . ?
C4 N6 C23 122.3(3) . . ?
C7 N6 C4 112.4(2) . . ?
C7 N6 C23 124.8(3) . . ?
N6 C7 C8 108.3(2) . . ?
O32 C7 N6 126.0(4) . . ?
O32 C7 C8 125.6(4) . . ?
C7 C8 C3 107.9(3) . . ?
C33 C8 C3 129.8(3) . . ?
C33 C8 C7 122.2(3) . . ?
N1 C9 C10 107.6(2) . . ?
N1 C9 C11 109.3(2) . . ?
N1 C9 C12 109.9(2) . . ?
C10 C9 C11 112.2(3) . . ?
C10 C9 C12 108.8(3) . . ?
C11 C9 C12 109.1(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C2 C13 H13A 108.6 . . ?
C2 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 C2 114.5(2) . . ?
C14 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
C15 C14 C13 115.6(2) . . ?
O21 C14 C13 121.7(2) . . ?
O21 C14 C15 122.7(2) . . ?
C16 C15 C14 121.0(2) . . ?
C16 C15 C20 120.4(2) . . ?
C20 C15 C14 118.6(2) . . ?
C15 C16 C3 122.6(2) . . ?
C17 C16 C3 120.0(2) . . ?
C17 C16 C15 117.4(2) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 C16 121.8(3) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(3) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.3(3) . . ?
C20 C19 H19 120.3 . . ?
C15 C20 H20 119.7 . . ?
C19 C20 C15 120.6(3) . . ?
C19 C20 H20 119.7 . . ?
N6 C23 H23A 109.1 . . ?
N6 C23 H23B 109.1 . . ?
N6 C23 C24 112.7(3) . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C25 C24 C23 124.4(3) . . ?
C29 C24 C23 121.6(4) . . ?
C29 C24 C25 114.0(4) . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 119.3(4) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 H26 118.5 . . ?
C27 C26 C25 123.0(4) . . ?
C27 C26 H26 118.5 . . ?
C26 C27 C28 117.5(4) . . ?
C26 C27 O30 125.1(5) . . ?
C28 C27 O30 117.4(5) . . ?
C27 C28 H28 118.2 . . ?
C27 C28 C29 123.5(5) . . ?
C29 C28 H28 118.2 . . ?
C24 C29 H29 118.7 . . ?
C28 C29 C24 122.6(4) . . ?
C28 C29 H29 118.7 . . ?
C31 O30 C27 119.4(5) . . ?
O30 C31 H31A 109.5 . . ?
O30 C31 H31B 109.5 . . ?
O30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C8 C33 H33 116.0 . . ?
C8 C33 C34 128.1(3) . . ?
C34 C33 H33 116.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

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 C2 C3 C4 30.3(2) . . . . ?
N1 C2 C3 C8 -77.4(2) . . . . ?
N1 C2 C3 C16 153.0(2) . . . . ?
N1 C2 C13 C14 -165.7(2) . . . . ?
C2 N1 C5 C4 14.6(3) . . . . ?
C2 N1 C5 O22 -169.5(3) . . . . ?
C2 N1 C9 C10 -130.5(3) . . . . ?
C2 N1 C9 C11 107.4(3) . . . . ?
C2 N1 C9 C12 -12.2(4) . . . . ?
C2 C3 C4 C5 -22.5(2) . . . . ?
C2 C3 C4 N6 -136.6(2) . . . . ?
C2 C3 C8 C7 123.0(2) . . . . ?
C2 C3 C8 C33 -61.7(4) . . . . ?
C2 C3 C16 C15 -9.9(3) . . . . ?
C2 C3 C16 C17 170.9(2) . . . . ?
C2 C13 C14 C15 43.1(3) . . . . ?
C2 C13 C14 O21 -139.6(3) . . . . ?
C3 C2 C13 C14 -51.0(3) . . . . ?
C3 C4 C5 N1 6.0(3) . . . . ?
C3 C4 C5 O22 -170.0(3) . . . . ?
C3 C4 N6 C7 20.5(3) . . . . ?
C3 C4 N6 C23 -167.6(3) . . . . ?
C3 C8 C33 C34 0.3(5) . . . . ?
C3 C16 C17 C18 175.9(3) . . . . ?
C4 C3 C8 C7 14.5(3) . . . . ?
C4 C3 C8 C33 -170.2(3) . . . . ?
C4 C3 C16 C15 107.1(3) . . . . ?
C4 C3 C16 C17 -72.2(3) . . . . ?
C4 N6 C7 C8 -11.0(3) . . . . ?
C4 N6 C7 O32 171.6(3) . . . . ?
C4 N6 C23 C24 87.2(4) . . . . ?
C5 N1 C2 C3 -29.2(3) . . . . ?
C5 N1 C2 C13 90.9(2) . . . . ?
C5 N1 C9 C10 58.6(3) . . . . ?
C5 N1 C9 C11 -63.5(3) . . . . ?
C5 N1 C9 C12 176.9(3) . . . . ?
C5 C4 N6 C7 -90.5(3) . . . . ?
C5 C4 N6 C23 81.3(3) . . . . ?
N6 C4 C5 N1 118.3(3) . . . . ?
N6 C4 C5 O22 -57.8(4) . . . . ?
N6 C7 C8 C3 -3.3(3) . . . . ?
N6 C7 C8 C33 -179.1(3) . . . . ?
N6 C23 C24 C25 -134.7(4) . . . . ?
N6 C23 C24 C29 45.8(5) . . . . ?
C7 N6 C23 C24 -102.0(4) . . . . ?
C7 C8 C33 C34 175.0(3) . . . . ?
C8 C3 C4 C5 93.8(2) . . . . ?
C8 C3 C4 N6 -20.4(2) . . . . ?
C8 C3 C16 C15 -139.8(3) . . . . ?
C8 C3 C16 C17 41.0(3) . . . . ?
C9 N1 C2 C3 159.1(2) . . . . ?
C9 N1 C2 C13 -80.8(3) . . . . ?
C9 N1 C5 C4 -173.4(2) . . . . ?
C9 N1 C5 O22 2.5(4) . . . . ?
C13 C2 C3 C4 -88.9(2) . . . . ?
C13 C2 C3 C8 163.3(2) . . . . ?
C13 C2 C3 C16 33.8(3) . . . . ?
C13 C14 C15 C16 -17.6(4) . . . . ?
C13 C14 C15 C20 160.6(2) . . . . ?
C14 C15 C16 C3 1.1(4) . . . . ?
C14 C15 C16 C17 -179.6(3) . . . . ?
C14 C15 C20 C19 -177.9(3) . . . . ?
C15 C16 C17 C18 -3.5(4) . . . . ?
C16 C3 C4 C5 -146.7(2) . . . . ?
C16 C3 C4 N6 99.2(2) . . . . ?
C16 C3 C8 C7 -105.7(3) . . . . ?
C16 C3 C8 C33 69.6(4) . . . . ?
C16 C15 C20 C19 0.3(4) . . . . ?
C16 C17 C18 C19 2.1(5) . . . . ?
C17 C18 C19 C20 0.6(5) . . . . ?
C18 C19 C20 C15 -1.8(5) . . . . ?
C20 C15 C16 C3 -177.0(2) . . . . ?
C20 C15 C16 C17 2.3(4) . . . . ?
O21 C14 C15 C16 165.1(3) . . . . ?
O21 C14 C15 C20 -16.7(4) . . . . ?
C23 N6 C7 C8 177.4(3) . . . . ?
C23 N6 C7 O32 0.0(5) . . . . ?
C23 C24 C25 C26 -178.7(3) . . . . ?
C23 C24 C29 C28 178.1(4) . . . . ?
C24 C25 C26 C27 1.4(6) . . . . ?
C25 C24 C29 C28 -1.4(6) . . . . ?
C25 C26 C27 C28 -2.9(7) . . . . ?
C25 C26 C27 O30 178.1(4) . . . . ?
C26 C27 C28 C29 2.3(8) . . . . ?
C26 C27 O30 C31 9.6(7) . . . . ?
C27 C28 C29 C24 -0.1(8) . . . . ?
C28 C27 O30 C31 -169.4(5) . . . . ?
C29 C24 C25 C26 0.8(5) . . . . ?
O30 C27 C28 C29 -178.7(5) . . . . ?
O32 C7 C8 C3 174.0(3) . . . . ?
O32 C7 C8 C33 -1.7(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2016-08-29
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.369
_oxdiff_exptl_absorpt_empirical_full_min 0.750
