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

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1426979'
_audit_update_record             
;
2015-09-24 deposited with the CCDC.
2016-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H28 N4 O3'
_chemical_formula_sum            'C31 H28 N4 O3'
_chemical_formula_weight         504.57

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   9.837(2)
_cell_length_b                   10.113(2)
_cell_length_c                   14.456(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.063(8)
_cell_angle_gamma                90
_cell_volume                     1382.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    934
_cell_measurement_theta_min      30.30
_cell_measurement_theta_max      77.70

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_F_000             532
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.638
_shelx_estimated_absorpt_T_min   0.812
_shelx_estimated_absorpt_T_max   0.883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            23289
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         6.351
_diffrn_reflns_theta_max         77.819
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_point_group_measured_fraction_full 0.924
_reflns_number_total             5369
_reflns_number_gt                5303
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.727
_reflns_Friedel_fraction_max     0.814
_reflns_Friedel_fraction_full    0.841

_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       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_refine_special_details          
; 
    ENTER TEXT OF LETTER 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0422P)²+0.1432P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0042(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2210 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.08(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5369
_refine_ls_number_parameters     351
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0278
_refine_ls_wR_factor_ref         0.0783
_refine_ls_wR_factor_gt          0.0742
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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
O1 O 0.46930(12) 0.40897(13) 0.06997(8) 0.0346(3) Uani 1 1 d . . . . .
O2 O 0.21864(14) 0.49737(14) -0.11223(8) 0.0413(3) Uani 1 1 d . . . . .
O3 O 0.29003(11) 0.62473(13) -0.22012(8) 0.0326(3) Uani 1 1 d . . . . .
N1 N 0.26857(13) 0.48525(14) 0.10566(9) 0.0273(3) Uani 1 1 d . . . . .
N2 N 0.39700(14) 0.64652(15) -0.06327(9) 0.0297(3) Uani 1 1 d . . . . .
N3 N 0.81555(17) 0.4593(2) 0.18953(12) 0.0474(4) Uani 1 1 d . . . . .
N4 N 0.7441(2) 0.5978(2) 0.44603(12) 0.0554(5) Uani 1 1 d . . . . .
C1 C 0.38234(15) 0.49557(16) 0.06974(10) 0.0266(3) Uani 1 1 d . . . . .
C2 C 0.39093(15) 0.64034(16) 0.03654(10) 0.0261(3) Uani 1 1 d . . . . .
C3 C 0.25803(15) 0.70036(16) 0.05259(10) 0.0265(3) Uani 1 1 d . . . . .
C4 C 0.19029(15) 0.60473(16) 0.09352(10) 0.0274(3) Uani 1 1 d . . . . .
C5 C 0.06508(17) 0.6309(2) 0.11596(12) 0.0371(4) Uani 1 1 d . . . . .
H5 H 0.0185 0.5649 0.1427 0.045 Uiso 1 1 calc R U . . .
C6 C 0.01019(19) 0.7582(2) 0.09759(13) 0.0434(4) Uani 1 1 d . . . . .
H6 H -0.0751 0.7796 0.1129 0.052 Uiso 1 1 calc R U . . .
C7 C 0.0765(2) 0.8543(2) 0.05776(13) 0.0430(4) Uani 1 1 d . . . . .
H7 H 0.0369 0.9405 0.0466 0.052 Uiso 1 1 calc R U . . .
C8 C 0.20157(18) 0.82531(19) 0.03379(12) 0.0354(4) Uani 1 1 d . . . . .
H8 H 0.2466 0.8904 0.0052 0.042 Uiso 1 1 calc R U . . .
C9 C 0.23182(18) 0.36436(17) 0.14839(11) 0.0335(3) Uani 1 1 d . . . . .
H9A H 0.2751 0.2876 0.1248 0.040 Uiso 1 1 calc R U . . .
H9B H 0.1279 0.3525 0.1278 0.040 Uiso 1 1 calc R U . . .
C10 C 0.28245(17) 0.36839(17) 0.25752(11) 0.0314(3) Uani 1 1 d . . . . .
C11 C 0.42296(18) 0.34000(19) 0.30556(12) 0.0361(4) Uani 1 1 d . . . . .
H11 H 0.4865 0.3141 0.2699 0.043 Uiso 1 1 calc R U . . .
C12 C 0.47051(19) 0.3492(2) 0.40474(13) 0.0431(4) Uani 1 1 d . . . . .
H12 H 0.5667 0.3305 0.4367 0.052 Uiso 1 1 calc R U . . .
C13 C 0.3785(2) 0.3858(2) 0.45788(13) 0.0461(5) Uani 1 1 d . . . . .
H13 H 0.4115 0.3916 0.5260 0.055 Uiso 1 1 calc R U . . .
C14 C 0.2390(2) 0.4136(2) 0.41117(14) 0.0468(5) Uani 1 1 d . . . . .
H14 H 0.1757 0.4386 0.4472 0.056 Uiso 1 1 calc R U . . .
C15 C 0.19096(18) 0.4050(2) 0.31128(12) 0.0392(4) Uani 1 1 d . . . . .
H15 H 0.0948 0.4242 0.2795 0.047 Uiso 1 1 calc R U . . .
C16 C 0.53126(16) 0.70208(18) 0.09972(11) 0.0299(3) Uani 1 1 d . . . . .
H16A H 0.6117 0.6589 0.0831 0.036 Uiso 1 1 calc R U . . .
H16B H 0.5330 0.7970 0.0833 0.036 Uiso 1 1 calc R U . . .
C17 C 0.55270(15) 0.68984(16) 0.20698(10) 0.0279(3) Uani 1 1 d . . . . .
C18 C 0.65580(16) 0.60961(18) 0.26011(11) 0.0306(3) Uani 1 1 d . . . . .
C19 C 0.74223(17) 0.5265(2) 0.21831(12) 0.0358(4) Uani 1 1 d . . . . .
C20 C 0.69855(18) 0.60550(19) 0.36403(12) 0.0373(4) Uani 1 1 d . . . . .
C21 C 0.46338(16) 0.76839(16) 0.25425(11) 0.0299(3) Uani 1 1 d . . . . .
C22 C 0.4415(2) 0.90360(19) 0.23580(14) 0.0416(4) Uani 1 1 d . . . . .
H22 H 0.4828 0.9464 0.1917 0.050 Uiso 1 1 calc R U . . .
C23 C 0.3589(2) 0.9752(2) 0.28252(16) 0.0542(6) Uani 1 1 d . . . . .
H23 H 0.3470 1.0677 0.2717 0.065 Uiso 1 1 calc R U . . .
C24 C 0.2945(2) 0.9134(3) 0.34414(15) 0.0524(6) Uani 1 1 d . . . . .
H24 H 0.2380 0.9631 0.3753 0.063 Uiso 1 1 calc R U . . .
C25 C 0.3121(2) 0.7797(2) 0.36049(13) 0.0446(5) Uani 1 1 d . . . . .
H25 H 0.2653 0.7365 0.4014 0.053 Uiso 1 1 calc R U . . .
C26 C 0.39789(17) 0.70766(19) 0.31735(11) 0.0341(4) Uani 1 1 d . . . . .
H26 H 0.4123 0.6160 0.3309 0.041 Uiso 1 1 calc R U . . .
C27 C 0.29294(16) 0.58261(17) -0.13136(11) 0.0289(3) Uani 1 1 d . . . . .
C28 C 0.16694(18) 0.58991(19) -0.30239(12) 0.0363(4) Uani 1 1 d . . . . .
C29 C 0.1955(3) 0.6718(3) -0.38304(14) 0.0636(7) Uani 1 1 d . . . . .
H29A H 0.2856 0.6444 -0.3936 0.076 Uiso 1 1 calc R U . . .
H29B H 0.2004 0.7655 -0.3653 0.076 Uiso 1 1 calc R U . . .
H29C H 0.1191 0.6582 -0.4422 0.076 Uiso 1 1 calc R U . . .
C30 C 0.1664(2) 0.4445(2) -0.32544(14) 0.0448(4) Uani 1 1 d . . . . .
H30A H 0.1536 0.3931 -0.2710 0.054 Uiso 1 1 calc R U . . .
H30B H 0.2565 0.4204 -0.3374 0.054 Uiso 1 1 calc R U . . .
H30C H 0.0886 0.4255 -0.3829 0.054 Uiso 1 1 calc R U . . .
C31 C 0.0318(2) 0.6341(3) -0.28052(18) 0.0576(6) Uani 1 1 d . . . . .
H31A H 0.0455 0.7224 -0.2514 0.069 Uiso 1 1 calc R U . . .
H31B H 0.0077 0.5716 -0.2357 0.069 Uiso 1 1 calc R U . . .
H31C H -0.0453 0.6370 -0.3403 0.069 Uiso 1 1 calc R U . . .
H1 H 0.433(2) 0.722(3) -0.0827(15) 0.035(5) Uiso 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
O1 C1 1.224(2) . ?
O2 C27 1.211(2) . ?
O3 C27 1.3447(19) . ?
O3 C28 1.4858(19) . ?
N1 C1 1.362(2) . ?
N1 C4 1.417(2) . ?
N1 C9 1.460(2) . ?
N2 C27 1.370(2) . ?
N2 C2 1.4618(19) . ?
N2 H1 0.92(2) . ?
N3 C19 1.150(3) . ?
N4 C20 1.148(3) . ?
C1 C2 1.550(2) . ?
C2 C3 1.516(2) . ?
C2 C16 1.559(2) . ?
C3 C8 1.377(2) . ?
C3 C4 1.396(2) . ?
C4 C5 1.383(2) . ?
C5 C6 1.394(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.382(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.399(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.518(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C15 1.392(3) . ?
C10 C11 1.394(2) . ?
C11 C12 1.383(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.389(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.511(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.359(2) . ?
C17 C21 1.484(2) . ?
C18 C19 1.442(2) . ?
C18 C20 1.444(2) . ?
C21 C26 1.396(2) . ?
C21 C22 1.398(3) . ?
C22 C23 1.394(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.375(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C28 C30 1.507(3) . ?
C28 C31 1.517(3) . ?
C28 C29 1.518(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 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
C27 O3 C28 119.10(13) . . ?
C1 N1 C4 111.29(13) . . ?
C1 N1 C9 123.47(14) . . ?
C4 N1 C9 125.22(13) . . ?
C27 N2 C2 117.55(13) . . ?
C27 N2 H1 116.7(13) . . ?
C2 N2 H1 117.5(14) . . ?
O1 C1 N1 126.28(15) . . ?
O1 C1 C2 125.37(14) . . ?
N1 C1 C2 108.14(13) . . ?
N2 C2 C3 113.97(12) . . ?
N2 C2 C1 111.50(12) . . ?
C3 C2 C1 101.97(12) . . ?
N2 C2 C16 106.84(12) . . ?
C3 C2 C16 114.27(13) . . ?
C1 C2 C16 108.18(12) . . ?
C8 C3 C4 120.39(15) . . ?
C8 C3 C2 130.92(15) . . ?
C4 C3 C2 108.70(14) . . ?
C5 C4 C3 121.85(16) . . ?
C5 C4 N1 128.49(16) . . ?
C3 C4 N1 109.66(13) . . ?
C4 C5 C6 117.07(18) . . ?
C4 C5 H5 121.5 . . ?
C6 C5 H5 121.5 . . ?
C7 C6 C5 121.79(16) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C6 C7 C8 120.31(17) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C3 C8 C7 118.56(18) . . ?
C3 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
N1 C9 C10 111.65(13) . . ?
N1 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
N1 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C15 C10 C11 118.79(15) . . ?
C15 C10 C9 120.70(15) . . ?
C11 C10 C9 120.48(15) . . ?
C12 C11 C10 120.46(16) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 120.40(17) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 119.68(17) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 120.06(17) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C10 C15 C14 120.61(16) . . ?
C10 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C17 C16 C2 114.69(12) . . ?
C17 C16 H16A 108.6 . . ?
C2 C16 H16A 108.6 . . ?
C17 C16 H16B 108.6 . . ?
C2 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
C18 C17 C21 120.25(14) . . ?
C18 C17 C16 119.96(14) . . ?
C21 C17 C16 119.76(14) . . ?
C17 C18 C19 123.07(14) . . ?
C17 C18 C20 124.21(15) . . ?
C19 C18 C20 112.55(14) . . ?
N3 C19 C18 176.57(18) . . ?
N4 C20 C18 173.7(2) . . ?
C26 C21 C22 118.71(17) . . ?
C26 C21 C17 120.29(15) . . ?
C22 C21 C17 121.00(16) . . ?
C23 C22 C21 119.7(2) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C24 C23 C22 120.8(2) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C25 C24 C23 119.93(19) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.1(2) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 120.74(18) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
O2 C27 O3 126.06(14) . . ?
O2 C27 N2 123.38(14) . . ?
O3 C27 N2 110.52(13) . . ?
O3 C28 C30 111.13(14) . . ?
O3 C28 C31 109.30(15) . . ?
C30 C28 C31 112.56(17) . . ?
O3 C28 C29 101.68(15) . . ?
C30 C28 C29 110.63(18) . . ?
C31 C28 C29 111.0(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
C4 N1 C1 O1 179.89(14) . . . . ?
C9 N1 C1 O1 -1.7(2) . . . . ?
C4 N1 C1 C2 4.93(16) . . . . ?
C9 N1 C1 C2 -176.69(12) . . . . ?
C27 N2 C2 C3 -60.93(19) . . . . ?
C27 N2 C2 C1 53.85(18) . . . . ?
C27 N2 C2 C16 171.87(14) . . . . ?
O1 C1 C2 N2 58.33(19) . . . . ?
N1 C1 C2 N2 -126.65(13) . . . . ?
O1 C1 C2 C3 -179.67(14) . . . . ?
N1 C1 C2 C3 -4.65(14) . . . . ?
O1 C1 C2 C16 -58.87(18) . . . . ?
N1 C1 C2 C16 116.15(13) . . . . ?
N2 C2 C3 C8 -57.0(2) . . . . ?
C1 C2 C3 C8 -177.32(15) . . . . ?
C16 C2 C3 C8 66.2(2) . . . . ?
N2 C2 C3 C4 123.09(14) . . . . ?
C1 C2 C3 C4 2.80(14) . . . . ?
C16 C2 C3 C4 -113.66(14) . . . . ?
C8 C3 C4 C5 0.4(2) . . . . ?
C2 C3 C4 C5 -179.67(14) . . . . ?
C8 C3 C4 N1 179.99(13) . . . . ?
C2 C3 C4 N1 -0.12(16) . . . . ?
C1 N1 C4 C5 176.38(15) . . . . ?
C9 N1 C4 C5 -2.0(2) . . . . ?
C1 N1 C4 C3 -3.14(16) . . . . ?
C9 N1 C4 C3 178.51(13) . . . . ?
C3 C4 C5 C6 -1.2(2) . . . . ?
N1 C4 C5 C6 179.36(15) . . . . ?
C4 C5 C6 C7 0.7(3) . . . . ?
C5 C6 C7 C8 0.5(3) . . . . ?
C4 C3 C8 C7 0.8(2) . . . . ?
C2 C3 C8 C7 -179.04(15) . . . . ?
C6 C7 C8 C3 -1.3(2) . . . . ?
C1 N1 C9 C10 99.12(17) . . . . ?
C4 N1 C9 C10 -82.72(18) . . . . ?
N1 C9 C10 C15 97.16(19) . . . . ?
N1 C9 C10 C11 -80.6(2) . . . . ?
C15 C10 C11 C12 -0.6(3) . . . . ?
C9 C10 C11 C12 177.19(17) . . . . ?
C10 C11 C12 C13 0.6(3) . . . . ?
C11 C12 C13 C14 -0.3(3) . . . . ?
C12 C13 C14 C15 0.0(3) . . . . ?
C11 C10 C15 C14 0.3(3) . . . . ?
C9 C10 C15 C14 -177.48(18) . . . . ?
C13 C14 C15 C10 0.0(3) . . . . ?
N2 C2 C16 C17 -173.01(14) . . . . ?
C3 C2 C16 C17 59.97(19) . . . . ?
C1 C2 C16 C17 -52.84(17) . . . . ?
C2 C16 C17 C18 111.21(17) . . . . ?
C2 C16 C17 C21 -70.42(19) . . . . ?
C21 C17 C18 C19 177.30(15) . . . . ?
C16 C17 C18 C19 -4.3(2) . . . . ?
C21 C17 C18 C20 -7.8(2) . . . . ?
C16 C17 C18 C20 170.57(15) . . . . ?
C18 C17 C21 C26 -50.1(2) . . . . ?
C16 C17 C21 C26 131.58(15) . . . . ?
C18 C17 C21 C22 130.78(17) . . . . ?
C16 C17 C21 C22 -47.6(2) . . . . ?
C26 C21 C22 C23 1.9(2) . . . . ?
C17 C21 C22 C23 -178.96(16) . . . . ?
C21 C22 C23 C24 -2.3(3) . . . . ?
C22 C23 C24 C25 0.4(3) . . . . ?
C23 C24 C25 C26 1.9(3) . . . . ?
C24 C25 C26 C21 -2.3(3) . . . . ?
C22 C21 C26 C25 0.4(2) . . . . ?
C17 C21 C26 C25 -178.78(15) . . . . ?
C28 O3 C27 O2 15.1(2) . . . . ?
C28 O3 C27 N2 -167.14(14) . . . . ?
C2 N2 C27 O2 -18.4(2) . . . . ?
C2 N2 C27 O3 163.78(13) . . . . ?
C27 O3 C28 C30 -70.2(2) . . . . ?
C27 O3 C28 C31 54.6(2) . . . . ?
C27 O3 C28 C29 172.02(17) . . . . ?

_refine_diff_density_max         0.158
_refine_diff_density_min         -0.147
_refine_diff_density_rms         0.031



