# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_171213_s2_lhz
_database_code_depnum_ccdc_archive 'CCDC 1835737'
_audit_update_record             
;
2018-04-09 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;
_audit_creation_date             2017-12-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C30 H23 N3 O6'
_chemical_formula_sum            'C30 H23 N3 O6'
_chemical_formula_weight         521.51
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         c12h12n2o3
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           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.6497(9)
_cell_length_b                   20.7573(16)
_cell_length_c                   35.716(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5671.2(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3106
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.7750
_cell_measurement_theta_min      3.2950
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.970
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0986
_diffrn_reflns_av_unetI/netI     0.0754
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            15896
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         2.838
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   37.00   64.00   0.2000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6856   57.0000  -90.0000 135

#__ type_ start__ end____ width___ exp.time_
  2 omega   36.00   88.00   0.2000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6856  178.0000 -180.0000 260

#__ type_ start__ end____ width___ exp.time_
  3 omega  -23.00    4.00   0.2000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.8106  106.0000  164.0000 135

#__ type_ start__ end____ width___ exp.time_
  4 omega  -18.00    8.00   0.2000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6856 -106.0000   64.0000 130

#__ type_ start__ end____ width___ exp.time_
  5 omega  -24.00   24.00   0.2000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.8106  -99.0000  120.0000 240

#__ type_ start__ end____ width___ exp.time_
  6 omega  -21.00   22.00   0.2000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.8106  -99.0000 -120.0000 215

#__ type_ start__ end____ width___ exp.time_
  7 omega  -78.00  -35.00   0.2000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.8106 -178.0000 -150.0000 215
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0251024000
_diffrn_orient_matrix_UB_12      0.0299502000
_diffrn_orient_matrix_UB_13      -0.0079589000
_diffrn_orient_matrix_UB_21      0.0144532000
_diffrn_orient_matrix_UB_22      0.0153338000
_diffrn_orient_matrix_UB_23      0.0174702000
_diffrn_orient_matrix_UB_31      0.0880114000
_diffrn_orient_matrix_UB_32      0.0060140000
_diffrn_orient_matrix_UB_33      -0.0051231000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.730
_reflns_Friedel_fraction_full    0.929
_reflns_Friedel_fraction_max     0.924
_reflns_number_gt                3615
_reflns_number_total             5615
_reflns_odcompleteness_completeness 99.60
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Flack x determined using 1000 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.6(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         5615
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0675
_refine_ls_restrained_S_all      0.984
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0850P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1603
_refine_ls_wR_factor_ref         0.1811
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O5-H5
 1 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5A), C6(H6), C9(H9), C14(H14), C18(H18), C19(H19),
 C20(H20), C27(H27), C28(H28), C29(H29), C30(H30)
3.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
O1 O 0.2268(7) 0.3832(2) 0.12067(11) 0.0925(14) Uani 1 1 d . . . . .
O2 O 0.0489(5) 0.3027(2) 0.12701(10) 0.0825(12) Uani 1 1 d . . . . .
O3 O 0.2125(6) 0.44419(16) 0.31057(9) 0.0795(12) Uani 1 1 d . . . . .
O4 O 0.4211(5) 0.26420(16) 0.42764(9) 0.0660(9) Uani 1 1 d . . . . .
O5 O 0.6331(4) 0.20605(17) 0.36673(9) 0.0617(9) Uani 1 1 d D . . . .
O6 O 0.6031(6) 0.08638(19) 0.38013(13) 0.0828(12) Uani 1 1 d . . . . .
N1 N 0.1525(6) 0.3425(2) 0.13932(11) 0.0645(12) Uani 1 1 d . . . . .
N2 N 0.2989(5) 0.38054(15) 0.35923(9) 0.0433(8) Uani 1 1 d . . . . .
N3 N 0.3399(5) 0.36816(16) 0.43614(9) 0.0487(9) Uani 1 1 d . . . . .
C1 C 0.1912(6) 0.3417(2) 0.18000(12) 0.0512(11) Uani 1 1 d . . . . .
C2 C 0.2457(7) 0.3978(2) 0.19722(13) 0.0612(13) Uani 1 1 d . . . . .
H2 H 0.2605 0.4354 0.1835 0.073 Uiso 1 1 calc R . . . .
C3 C 0.2775(7) 0.3967(2) 0.23493(13) 0.0596(12) Uani 1 1 d . . . . .
H3 H 0.3111 0.4345 0.2469 0.072 Uiso 1 1 calc R . . . .
C4 C 0.2611(6) 0.3408(2) 0.25576(12) 0.0486(10) Uani 1 1 d . . . . .
C5 C 0.2072(6) 0.2849(3) 0.23703(12) 0.0560(12) Uani 1 1 d . . . . .
H5A H 0.1965 0.2465 0.2503 0.067 Uiso 1 1 calc R . . . .
C6 C 0.1698(6) 0.2855(2) 0.19935(12) 0.0535(11) Uani 1 1 d . . . . .
H6 H 0.1308 0.2485 0.1873 0.064 Uiso 1 1 calc R . . . .
C7 C 0.3018(6) 0.3370(2) 0.29656(12) 0.0481(10) Uani 1 1 d . . . . .
C8 C 0.2654(6) 0.3910(2) 0.32040(12) 0.0519(11) Uani 1 1 d . . . . .
C9 C 0.2580(6) 0.4311(2) 0.38348(12) 0.0485(11) Uani 1 1 d . . . . .
H9 H 0.2173 0.4698 0.3736 0.058 Uiso 1 1 calc R . . . .
C10 C 0.2760(6) 0.4254(2) 0.42055(13) 0.0538(12) Uani 1 1 d . . . . .
C11 C 0.3760(6) 0.3163(2) 0.41472(13) 0.0499(11) Uani 1 1 d . . . . .
C12 C 0.3606(6) 0.3233(2) 0.37325(12) 0.0445(10) Uani 1 1 d . . . . .
C13 C 0.3973(6) 0.27305(19) 0.35009(12) 0.0444(10) Uani 1 1 d . . . . .
C14 C 0.3656(6) 0.2809(2) 0.31143(12) 0.0467(10) Uani 1 1 d . . . . .
H14 H 0.3890 0.2466 0.2954 0.056 Uiso 1 1 calc R . . . .
C15 C 0.2245(10) 0.4780(2) 0.44687(14) 0.0760(17) Uani 1 1 d . . . . .
H15A H 0.1367 0.4624 0.4638 0.114 Uiso 1 1 calc GR . . . .
H15B H 0.1787 0.5137 0.4329 0.114 Uiso 1 1 calc GR . . . .
H15C H 0.3250 0.4918 0.4609 0.114 Uiso 1 1 calc GR . . . .
C16 C 0.3571(6) 0.3614(2) 0.47611(12) 0.0515(11) Uani 1 1 d . . . . .
C17 C 0.5143(7) 0.3830(3) 0.49288(13) 0.0606(12) Uani 1 1 d . . . . .
C18 C 0.5296(9) 0.3745(3) 0.53108(15) 0.0799(17) Uani 1 1 d . . . . .
H18 H 0.6306 0.3883 0.5431 0.096 Uiso 1 1 calc R . . . .
C19 C 0.4001(10) 0.3463(3) 0.55145(16) 0.0873(19) Uani 1 1 d . . . . .
H19 H 0.4140 0.3415 0.5772 0.105 Uiso 1 1 calc R . . . .
C20 C 0.2498(9) 0.3251(3) 0.53475(16) 0.0777(17) Uani 1 1 d . . . . .
H20 H 0.1634 0.3057 0.5492 0.093 Uiso 1 1 calc R . . . .
C21 C 0.2251(7) 0.3322(2) 0.49692(14) 0.0623(13) Uani 1 1 d . . . . .
C22 C 0.6558(9) 0.4137(4) 0.46989(19) 0.094(2) Uani 1 1 d . . . . .
H22A H 0.6901 0.3848 0.4502 0.140 Uiso 1 1 calc GR . . . .
H22B H 0.7547 0.4227 0.4855 0.140 Uiso 1 1 calc GR . . . .
H22C H 0.6129 0.4531 0.4592 0.140 Uiso 1 1 calc GR . . . .
C23 C 0.0635(9) 0.3068(4) 0.4777(2) 0.100(2) Uani 1 1 d . . . . .
H23A H 0.0295 0.3360 0.4581 0.150 Uiso 1 1 calc GR . . . .
H23B H -0.0297 0.3031 0.4956 0.150 Uiso 1 1 calc GR . . . .
H23C H 0.0879 0.2652 0.4671 0.150 Uiso 1 1 calc GR . . . .
C24 C 0.4718(6) 0.2108(2) 0.36260(11) 0.0462(10) Uani 1 1 d . . . . .
C25 C 0.3599(6) 0.1540(2) 0.36520(12) 0.0484(10) Uani 1 1 d . . . . .
C26 C 0.4285(7) 0.0939(2) 0.37352(14) 0.0603(13) Uani 1 1 d . . . . .
C27 C 0.3234(10) 0.0406(3) 0.37587(18) 0.0820(17) Uani 1 1 d . . . . .
H27 H 0.3714 0.0009 0.3824 0.098 Uiso 1 1 calc R . . . .
C28 C 0.1507(10) 0.0454(3) 0.36883(19) 0.092(2) Uani 1 1 d . . . . .
H28 H 0.0806 0.0088 0.3701 0.111 Uiso 1 1 calc R . . . .
C29 C 0.0764(8) 0.1046(3) 0.35962(19) 0.0830(18) Uani 1 1 d . . . . .
H29 H -0.0424 0.1075 0.3543 0.100 Uiso 1 1 calc R . . . .
C30 C 0.1802(7) 0.1585(3) 0.35842(16) 0.0659(14) Uani 1 1 d . . . . .
H30 H 0.1306 0.1983 0.3531 0.079 Uiso 1 1 calc R . . . .
H5 H 0.666(16) 0.158(2) 0.368(3) 0.22(5) Uiso 1 1 d 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
O1 N1 1.217(6) . ?
O2 N1 1.226(6) . ?
O3 C8 1.226(5) . ?
O4 C11 1.225(5) . ?
O5 C24 1.246(5) . ?
O5 H5 1.02(3) . ?
O6 C26 1.365(6) . ?
N1 C1 1.483(6) . ?
N2 C8 1.427(5) . ?
N2 C9 1.397(5) . ?
N2 C12 1.373(5) . ?
N3 C10 1.400(5) . ?
N3 C11 1.350(5) . ?
N3 C16 1.440(5) . ?
C1 C2 1.382(7) . ?
C1 C6 1.365(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.369(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(6) . ?
C4 C5 1.402(6) . ?
C4 C7 1.492(6) . ?
C5 H5A 0.9300 . ?
C5 C6 1.376(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.435(6) . ?
C7 C14 1.370(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.336(6) . ?
C10 C15 1.495(6) . ?
C11 C12 1.493(6) . ?
C12 C13 1.361(6) . ?
C13 C14 1.411(6) . ?
C13 C24 1.481(6) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.416(7) . ?
C16 C21 1.393(7) . ?
C17 C18 1.380(7) . ?
C17 C22 1.500(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.362(9) . ?
C19 H19 0.9300 . ?
C19 C20 1.368(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.372(7) . ?
C21 C23 1.509(9) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.460(6) . ?
C25 C26 1.385(7) . ?
C25 C30 1.399(7) . ?
C26 C27 1.371(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.348(10) . ?
C28 H28 0.9300 . ?
C28 C29 1.394(10) . ?
C29 H29 0.9300 . ?
C29 C30 1.372(8) . ?
C30 H30 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
C24 O5 H5 109(7) . . ?
O1 N1 O2 125.0(5) . . ?
O1 N1 C1 116.8(5) . . ?
O2 N1 C1 118.2(5) . . ?
C9 N2 C8 116.6(3) . . ?
C12 N2 C8 123.3(3) . . ?
C12 N2 C9 120.1(3) . . ?
C10 N3 C16 120.6(4) . . ?
C11 N3 C10 121.5(4) . . ?
C11 N3 C16 117.7(4) . . ?
C2 C1 N1 119.1(4) . . ?
C6 C1 N1 118.9(4) . . ?
C6 C1 C2 122.0(4) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.5(4) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.8(5) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C5 117.7(4) . . ?
C3 C4 C7 123.4(4) . . ?
C5 C4 C7 118.9(4) . . ?
C4 C5 H5A 119.4 . . ?
C6 C5 C4 121.3(4) . . ?
C6 C5 H5A 119.4 . . ?
C1 C6 C5 118.6(4) . . ?
C1 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C8 C7 C4 119.8(4) . . ?
C14 C7 C4 119.9(4) . . ?
C14 C7 C8 120.2(4) . . ?
O3 C8 N2 118.4(4) . . ?
O3 C8 C7 126.7(4) . . ?
N2 C8 C7 115.0(4) . . ?
N2 C9 H9 119.2 . . ?
C10 C9 N2 121.6(4) . . ?
C10 C9 H9 119.2 . . ?
N3 C10 C15 117.5(4) . . ?
C9 C10 N3 120.4(4) . . ?
C9 C10 C15 122.0(4) . . ?
O4 C11 N3 123.2(4) . . ?
O4 C11 C12 118.9(4) . . ?
N3 C11 C12 117.9(4) . . ?
N2 C12 C11 118.3(4) . . ?
C13 C12 N2 120.8(4) . . ?
C13 C12 C11 120.8(4) . . ?
C12 C13 C14 118.1(4) . . ?
C12 C13 C24 124.4(4) . . ?
C14 C13 C24 117.5(4) . . ?
C7 C14 C13 122.6(4) . . ?
C7 C14 H14 118.7 . . ?
C13 C14 H14 118.7 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N3 117.8(4) . . ?
C21 C16 N3 120.3(4) . . ?
C21 C16 C17 121.8(4) . . ?
C16 C17 C22 121.0(5) . . ?
C18 C17 C16 116.7(5) . . ?
C18 C17 C22 122.3(5) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.4(6) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.1(5) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.7(5) . . ?
C21 C20 H20 119.6 . . ?
C16 C21 C23 120.2(5) . . ?
C20 C21 C16 118.2(5) . . ?
C20 C21 C23 121.6(5) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O5 C24 C13 119.1(4) . . ?
O5 C24 C25 120.6(4) . . ?
C25 C24 C13 119.9(4) . . ?
C26 C25 C24 121.3(4) . . ?
C26 C25 C30 118.0(5) . . ?
C30 C25 C24 120.8(5) . . ?
O6 C26 C25 120.7(5) . . ?
O6 C26 C27 118.1(5) . . ?
C27 C26 C25 121.2(5) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(6) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.6(6) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.4(6) . . ?
C30 C29 H29 120.3 . . ?
C25 C30 H30 119.7 . . ?
C29 C30 C25 120.6(6) . . ?
C29 C30 H30 119.7 . . ?

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
O1 N1 C1 C2 25.7(7) . . . . ?
O1 N1 C1 C6 -155.0(5) . . . . ?
O2 N1 C1 C2 -154.1(5) . . . . ?
O2 N1 C1 C6 25.2(7) . . . . ?
O4 C11 C12 N2 175.8(4) . . . . ?
O4 C11 C12 C13 -0.5(7) . . . . ?
O5 C24 C25 C26 2.2(7) . . . . ?
O5 C24 C25 C30 -176.2(4) . . . . ?
O6 C26 C27 C28 -178.6(6) . . . . ?
N1 C1 C2 C3 178.7(5) . . . . ?
N1 C1 C6 C5 179.5(4) . . . . ?
N2 C9 C10 N3 1.1(7) . . . . ?
N2 C9 C10 C15 -177.0(5) . . . . ?
N2 C12 C13 C14 -1.7(6) . . . . ?
N2 C12 C13 C24 177.1(4) . . . . ?
N3 C11 C12 N2 -4.6(6) . . . . ?
N3 C11 C12 C13 179.2(4) . . . . ?
N3 C16 C17 C18 -178.4(4) . . . . ?
N3 C16 C17 C22 1.8(7) . . . . ?
N3 C16 C21 C20 178.1(4) . . . . ?
N3 C16 C21 C23 0.5(7) . . . . ?
C1 C2 C3 C4 1.8(8) . . . . ?
C2 C1 C6 C5 -1.2(7) . . . . ?
C2 C3 C4 C5 -1.1(7) . . . . ?
C2 C3 C4 C7 177.3(5) . . . . ?
C3 C4 C5 C6 -0.8(7) . . . . ?
C3 C4 C7 C8 35.2(7) . . . . ?
C3 C4 C7 C14 -148.1(5) . . . . ?
C4 C5 C6 C1 1.9(7) . . . . ?
C4 C7 C8 O3 -5.3(8) . . . . ?
C4 C7 C8 N2 176.1(4) . . . . ?
C4 C7 C14 C13 -176.3(4) . . . . ?
C5 C4 C7 C8 -146.4(4) . . . . ?
C5 C4 C7 C14 30.3(6) . . . . ?
C6 C1 C2 C3 -0.6(8) . . . . ?
C7 C4 C5 C6 -179.3(4) . . . . ?
C8 N2 C9 C10 176.7(4) . . . . ?
C8 N2 C12 C11 -174.8(4) . . . . ?
C8 N2 C12 C13 1.5(6) . . . . ?
C8 C7 C14 C13 0.4(7) . . . . ?
C9 N2 C8 O3 3.8(6) . . . . ?
C9 N2 C8 C7 -177.4(4) . . . . ?
C9 N2 C12 C11 2.2(6) . . . . ?
C9 N2 C12 C13 178.5(4) . . . . ?
C10 N3 C11 O4 -175.1(5) . . . . ?
C10 N3 C11 C12 5.3(6) . . . . ?
C10 N3 C16 C17 -87.0(5) . . . . ?
C10 N3 C16 C21 95.5(5) . . . . ?
C11 N3 C10 C9 -3.7(7) . . . . ?
C11 N3 C10 C15 174.5(5) . . . . ?
C11 N3 C16 C17 97.5(5) . . . . ?
C11 N3 C16 C21 -80.1(5) . . . . ?
C11 C12 C13 C14 174.5(4) . . . . ?
C11 C12 C13 C24 -6.7(7) . . . . ?
C12 N2 C8 O3 -179.0(5) . . . . ?
C12 N2 C8 C7 -0.3(6) . . . . ?
C12 N2 C9 C10 -0.6(7) . . . . ?
C12 C13 C14 C7 0.8(6) . . . . ?
C12 C13 C24 O5 -83.5(6) . . . . ?
C12 C13 C24 C25 104.4(5) . . . . ?
C13 C24 C25 C26 174.1(4) . . . . ?
C13 C24 C25 C30 -4.3(7) . . . . ?
C14 C7 C8 O3 178.0(5) . . . . ?
C14 C7 C8 N2 -0.7(6) . . . . ?
C14 C13 C24 O5 95.2(5) . . . . ?
C14 C13 C24 C25 -76.8(5) . . . . ?
C16 N3 C10 C9 -179.1(4) . . . . ?
C16 N3 C10 C15 -0.9(7) . . . . ?
C16 N3 C11 O4 0.4(7) . . . . ?
C16 N3 C11 C12 -179.2(4) . . . . ?
C16 C17 C18 C19 0.5(8) . . . . ?
C17 C16 C21 C20 0.7(7) . . . . ?
C17 C16 C21 C23 -176.9(5) . . . . ?
C17 C18 C19 C20 0.2(10) . . . . ?
C18 C19 C20 C21 -0.5(10) . . . . ?
C19 C20 C21 C16 0.1(8) . . . . ?
C19 C20 C21 C23 177.6(6) . . . . ?
C21 C16 C17 C18 -1.0(7) . . . . ?
C21 C16 C17 C22 179.3(5) . . . . ?
C22 C17 C18 C19 -179.8(6) . . . . ?
C24 C13 C14 C7 -178.1(4) . . . . ?
C24 C25 C26 O6 1.0(7) . . . . ?
C24 C25 C26 C27 -179.9(5) . . . . ?
C24 C25 C30 C29 177.7(5) . . . . ?
C25 C26 C27 C28 2.2(9) . . . . ?
C26 C25 C30 C29 -0.7(8) . . . . ?
C26 C27 C28 C29 -0.9(10) . . . . ?
C27 C28 C29 C30 -1.1(10) . . . . ?
C28 C29 C30 C25 2.0(9) . . . . ?
C30 C25 C26 O6 179.5(5) . . . . ?
C30 C25 C26 C27 -1.4(8) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
