# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# 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_wangzh_0327
_database_code_depnum_ccdc_archive 'CCDC 1834200'
_audit_update_record             
;
2018-04-02 deposited with the CCDC.
2018-10-18 downloaded from the CCDC.
;
_audit_creation_date             2018-04-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C26 H28 N4 O8, H2 O'
_chemical_formula_sum            'C26 H30 N4 O9'
_chemical_formula_weight         542.54
_chemical_absolute_configuration unk
_chemical_melting_point          ?
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'I 1 2 1'
_space_group_name_Hall           'I 2y'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z'
3 'x+1/2, y+1/2, z+1/2'
4 '-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   9.9349(9)
_cell_length_b                   5.4755(5)
_cell_length_c                   25.351(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.162(10)
_cell_angle_gamma                90.00
_cell_volume                     1352.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1252
_cell_measurement_temperature    292.9(8)
_cell_measurement_theta_max      26.9690
_cell_measurement_theta_min      4.1770
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            3928
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.52
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.9(8)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -43.00   47.00   1.5000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867  -38.0000   30.0000 60

#__ type_ start__ end____ width___ exp.time_
  2 omega   -5.00   25.00   1.5000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.3492  -99.0000   60.0000 20

#__ type_ start__ end____ width___ exp.time_
  3 omega  -20.00   59.50   1.5000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867  -99.0000   30.0000 53

#__ type_ start__ end____ width___ exp.time_
  4 omega  -48.00   45.00   1.5000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867  -57.0000  150.0000 62

#__ type_ start__ end____ width___ exp.time_
  5 omega   -1.00   51.50   1.5000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867   57.0000  -60.0000 35
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0090800000
_diffrn_orient_matrix_UB_12      -0.0906687000
_diffrn_orient_matrix_UB_13      -0.0203779000
_diffrn_orient_matrix_UB_21      0.0200442000
_diffrn_orient_matrix_UB_22      -0.0913564000
_diffrn_orient_matrix_UB_23      0.0198012000
_diffrn_orient_matrix_UB_31      -0.0693616000
_diffrn_orient_matrix_UB_32      -0.0145578000
_diffrn_orient_matrix_UB_33      0.0026031000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1814
_reflns_number_total             2177
_reflns_odcompleteness_completeness 95.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.134
_refine_diff_density_min         -0.149
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1.0(18)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2177
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0379P)²+0.6330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1064
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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:
 C7(H7), C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
O1 O -0.3469(4) -0.4767(7) -0.77154(14) 0.1179(13) Uani 1 d . . 1 . . .
O2 O -0.4339(3) -0.1689(7) -0.81617(11) 0.1153(12) Uani 1 d . . 1 . . .
O3 O -0.7472(2) 0.2041(3) -0.60758(8) 0.0503(6) Uani 1 d . . 1 . . .
O4 O -0.7028(2) -0.1623(4) -0.49425(9) 0.0636(6) Uani 1 d . . 1 . . .
N1 N -0.4120(3) -0.2892(8) -0.77568(12) 0.0751(10) Uani 1 d . . 1 . . .
N2 N -0.8724(2) 0.1144(4) -0.51225(9) 0.0379(5) Uani 1 d . . 1 . . .
C1 C -0.4835(4) -0.2336(8) -0.63767(14) 0.0821(14) Uani 1 d . . 1 . . .
H1 H -0.4568 -0.3089 -0.6044 0.098 Uiso 1 calc . . 1 R . .
C2 C -0.4303(4) -0.3146(8) -0.68142(15) 0.0815(13) Uani 1 d . . 1 . . .
H2 H -0.3687 -0.4443 -0.6776 0.098 Uiso 1 calc . . 1 R . .
C3 C -0.4685(3) -0.2043(6) -0.72909(13) 0.0525(8) Uani 1 d . . 1 . . .
C4 C -0.5578(4) -0.0195(9) -0.73574(15) 0.0889(14) Uani 1 d . . 1 . . .
H4 H -0.5838 0.0536 -0.7693 0.107 Uiso 1 calc . . 1 R . .
C5 C -0.6117(4) 0.0632(7) -0.69229(15) 0.0856(14) Uani 1 d . . 1 . . .
H5 H -0.6735 0.1926 -0.6968 0.103 Uiso 1 calc . . 1 R . .
C6 C -0.5746(3) -0.0439(6) -0.64318(12) 0.0427(7) Uani 1 d . . 1 . . .
C7 C -0.6297(3) 0.0439(5) -0.59577(12) 0.0449(7) Uani 1 d . . 1 . . .
H7 H -0.5608 0.0868 -0.5640 0.054 Uiso 1 calc . . 1 R . .
C8 C -0.7635(2) -0.0340(5) -0.58526(11) 0.0367(6) Uani 1 d . . 1 . . .
C9 C -0.8513(3) -0.2137(5) -0.62072(13) 0.0498(8) Uani 1 d . . 1 . . .
H9A H -0.9460 -0.1836 -0.6198 0.075 Uiso 1 calc . . 1 GR . .
H9B H -0.8273 -0.3764 -0.6082 0.075 Uiso 1 calc . . 1 GR . .
H9C H -0.8370 -0.1965 -0.6569 0.075 Uiso 1 calc . . 1 GR . .
C10 C -0.7779(3) -0.0332(5) -0.52697(11) 0.0400(6) Uani 1 d . . 1 . . .
C11 C -0.9805(2) 0.2392(5) -0.54964(11) 0.0384(6) Uani 1 d . . 1 . . .
H11A H -0.9656 0.2189 -0.5861 0.046 Uiso 1 calc . . 1 R . .
H11B H -0.9782 0.4124 -0.5415 0.046 Uiso 1 calc . . 1 R . .
C12 C -0.8798(2) 0.1346(5) -0.45478(11) 0.0402(7) Uani 1 d . . 1 . . .
H12 H -0.8711 -0.0291 -0.4388 0.048 Uiso 1 calc . . 1 R . .
C13 C -0.7651(3) 0.2947(7) -0.42457(14) 0.0657(10) Uani 1 d . . 1 . . .
H13A H -0.6781 0.2309 -0.4291 0.099 Uiso 1 calc . . 1 GR . .
H13B H -0.7691 0.2961 -0.3870 0.099 Uiso 1 calc . . 1 GR . .
H13C H -0.7758 0.4581 -0.4385 0.099 Uiso 1 calc . . 1 GR . .
O5 O -0.5000 -0.5346(7) -0.5000 0.0702(10) Uani 1 d . . 2 S T P
H5A H -0.567(3) -0.431(6) -0.5030(17) 0.086(14) Uiso 1 d . . 1 . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.133(3) 0.149(3) 0.085(2) -0.018(2) 0.053(2) 0.055(3)
O2 0.117(2) 0.199(4) 0.0390(17) 0.009(2) 0.0379(16) 0.035(2)
O3 0.0610(12) 0.0381(10) 0.0618(15) 0.0038(10) 0.0370(11) 0.0041(10)
O4 0.0694(13) 0.0802(16) 0.0461(14) 0.0155(12) 0.0236(11) 0.0339(13)
N1 0.0590(16) 0.129(3) 0.041(2) -0.0171(19) 0.0208(15) 0.009(2)
N2 0.0387(11) 0.0488(13) 0.0304(13) -0.0003(10) 0.0170(10) 0.0051(10)
C1 0.094(3) 0.120(4) 0.035(2) 0.015(2) 0.0209(19) 0.062(3)
C2 0.094(3) 0.109(3) 0.045(2) 0.007(2) 0.023(2) 0.063(2)
C3 0.0426(14) 0.082(2) 0.0368(18) -0.0057(16) 0.0163(14) 0.0066(16)
C4 0.114(3) 0.120(3) 0.045(2) 0.037(2) 0.045(2) 0.058(3)
C5 0.106(3) 0.106(3) 0.058(3) 0.029(2) 0.047(2) 0.058(3)
C6 0.0378(13) 0.0582(17) 0.0355(17) -0.0009(13) 0.0156(12) 0.0017(14)
C7 0.0440(14) 0.0554(18) 0.0395(17) -0.0067(13) 0.0182(13) 0.0010(13)
C8 0.0412(13) 0.0369(14) 0.0361(15) 0.0023(12) 0.0178(12) 0.0057(12)
C9 0.0544(16) 0.0514(18) 0.0471(19) -0.0032(14) 0.0188(14) -0.0064(15)
C10 0.0405(13) 0.0476(15) 0.0357(16) 0.0015(13) 0.0168(13) 0.0060(14)
C11 0.0435(13) 0.0417(15) 0.0354(15) 0.0058(12) 0.0214(12) 0.0065(12)
C12 0.0405(13) 0.0545(17) 0.0293(16) -0.0028(13) 0.0159(12) -0.0034(13)
C13 0.0474(16) 0.102(3) 0.051(2) -0.0212(19) 0.0186(15) -0.0144(19)
O5 0.0546(19) 0.057(2) 0.104(3) 0.000 0.027(2) 0.000

_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 1.208(4) . ?
O2 N1 1.203(4) . ?
O3 C7 1.444(3) . ?
O3 C8 1.443(3) . ?
O4 C10 1.226(3) . ?
N1 C3 1.477(4) . ?
N2 C10 1.346(3) . ?
N2 C11 1.457(3) . ?
N2 C12 1.477(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.390(4) . ?
C1 C6 1.367(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.339(5) . ?
C3 C4 1.334(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.391(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.361(4) . ?
C6 C7 1.493(4) . ?
C7 H7 0.9800 . ?
C7 C8 1.468(3) . ?
C8 C9 1.494(4) . ?
C8 C10 1.512(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.525(3) 2_354 ?
C12 C11 1.525(3) 2_354 ?
C12 H12 0.9800 . ?
C12 C13 1.522(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
O5 H5A 0.86(3) . ?

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
C8 O3 C7 61.15(16) . . ?
O1 N1 C3 118.6(3) . . ?
O2 N1 O1 123.0(3) . . ?
O2 N1 C3 118.4(4) . . ?
C10 N2 C11 124.6(2) . . ?
C10 N2 C12 119.3(2) . . ?
C11 N2 C12 115.8(2) . . ?
C2 C1 H1 119.7 . . ?
C6 C1 H1 119.7 . . ?
C6 C1 C2 120.5(3) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 N1 119.6(3) . . ?
C4 C3 N1 118.9(3) . . ?
C4 C3 C2 121.4(3) . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.7(3) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C7 120.1(3) . . ?
C5 C6 C1 118.5(3) . . ?
C5 C6 C7 121.4(3) . . ?
O3 C7 C6 115.9(2) . . ?
O3 C7 H7 115.7 . . ?
O3 C7 C8 59.38(16) . . ?
C6 C7 H7 115.7 . . ?
C8 C7 C6 122.5(2) . . ?
C8 C7 H7 115.7 . . ?
O3 C8 C7 59.48(16) . . ?
O3 C8 C9 117.1(2) . . ?
O3 C8 C10 114.8(2) . . ?
C7 C8 C9 121.7(2) . . ?
C7 C8 C10 115.9(2) . . ?
C9 C8 C10 115.8(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O4 C10 N2 121.6(2) . . ?
O4 C10 C8 120.0(2) . . ?
N2 C10 C8 118.4(2) . . ?
N2 C11 H11A 109.7 . . ?
N2 C11 H11B 109.7 . . ?
N2 C11 C12 110.0(2) . 2_354 ?
H11A C11 H11B 108.2 . . ?
C12 C11 H11A 109.7 2_354 . ?
C12 C11 H11B 109.7 2_354 . ?
N2 C12 C11 108.7(2) . 2_354 ?
N2 C12 H12 108.8 . . ?
N2 C12 C13 111.4(2) . . ?
C11 C12 H12 108.8 2_354 . ?
C13 C12 C11 110.5(2) . 2_354 ?
C13 C12 H12 108.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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
O1 N1 C3 C2 9.8(5) . . . . ?
O1 N1 C3 C4 -169.8(4) . . . . ?
O2 N1 C3 C2 -170.7(4) . . . . ?
O2 N1 C3 C4 9.8(5) . . . . ?
O3 C7 C8 C9 104.9(3) . . . . ?
O3 C7 C8 C10 -104.8(3) . . . . ?
O3 C8 C10 O4 -127.3(3) . . . . ?
O3 C8 C10 N2 51.5(3) . . . . ?
N1 C3 C4 C5 -179.8(4) . . . . ?
C1 C2 C3 N1 179.8(4) . . . . ?
C1 C2 C3 C4 -0.7(6) . . . . ?
C1 C6 C7 O3 -166.3(3) . . . . ?
C1 C6 C7 C8 -97.6(4) . . . . ?
C2 C1 C6 C5 -0.1(6) . . . . ?
C2 C1 C6 C7 -179.2(4) . . . . ?
C2 C3 C4 C5 0.7(6) . . . . ?
C3 C4 C5 C6 -0.4(7) . . . . ?
C4 C5 C6 C1 0.1(6) . . . . ?
C4 C5 C6 C7 179.2(4) . . . . ?
C5 C6 C7 O3 14.6(4) . . . . ?
C5 C6 C7 C8 83.4(4) . . . . ?
C6 C1 C2 C3 0.4(7) . . . . ?
C6 C7 C8 O3 -102.9(3) . . . . ?
C6 C7 C8 C9 2.0(4) . . . . ?
C6 C7 C8 C10 152.3(3) . . . . ?
C7 O3 C8 C9 -112.6(3) . . . . ?
C7 O3 C8 C10 106.6(3) . . . . ?
C7 C8 C10 O4 -60.8(4) . . . . ?
C7 C8 C10 N2 118.1(3) . . . . ?
C8 O3 C7 C6 114.1(3) . . . . ?
C9 C8 C10 O4 91.3(3) . . . . ?
C9 C8 C10 N2 -89.8(3) . . . . ?
C10 N2 C11 C12 112.4(3) . . . 2_354 ?
C10 N2 C12 C11 -161.4(2) . . . 2_354 ?
C10 N2 C12 C13 76.7(3) . . . . ?
C11 N2 C10 O4 -168.6(3) . . . . ?
C11 N2 C10 C8 12.5(4) . . . . ?
C11 N2 C12 C11 12.1(3) . . . 2_354 ?
C11 N2 C12 C13 -109.8(3) . . . . ?
C12 N2 C10 O4 4.3(4) . . . . ?
C12 N2 C10 C8 -174.6(2) . . . . ?
C12 N2 C11 C12 -60.8(2) . . . 2_354 ?

_olex2_date_sample_data_collection 2018-03-27
_olex2_submission_special_instructions 'No special instructions were received'
