# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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. 
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data_p20190306b
_database_code_depnum_ccdc_archive 'CCDC 1936165'
_audit_update_record             
;
2019-06-24 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;
_audit_creation_date             2019-03-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H30 N2 O6'
_chemical_formula_sum            'C28 H30 N2 O6'
_chemical_formula_weight         490.54
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C27H24N2O6
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'

_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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.51250(10)
_cell_length_b                   16.33800(10)
_cell_length_c                   17.88090(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2486.83(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12725
_cell_measurement_temperature    294.15
_cell_measurement_theta_max      79.1240
_cell_measurement_theta_min      5.3940
_shelx_estimated_absorpt_T_max   0.942
_shelx_estimated_absorpt_T_min   0.772
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16130
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.495
_diffrn_reflns_theta_min         3.665
_diffrn_ambient_temperature      294.15
_diffrn_detector                 PILT
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -199.00 -21.00   0.50    2.00    -- -110.00  12.00  77.00  356
  2  ω    -24.00  94.00   0.50    0.50    --    5.00  57.00 -60.00  236
  3  ω    -78.00  39.00   0.50    0.50    --  -50.10  57.00  90.00  234
  4  ω    -51.00 -21.00   0.50    0.50    --  -50.10 -12.00 -95.00   60
  5  ω   -140.00 -52.00   0.50    2.00    -- -110.00  38.00  60.00  176
  6  ω   -199.00 -76.00   0.50    2.00    -- -110.00 -32.00 -51.43  246
  7  ω   -139.00 -23.00   0.50    2.00    -- -110.00  72.00-150.00  232
  8  ω   -177.00-132.00   0.50    2.00    -- -110.00 -57.00-120.00   90
  9  ω   -114.00 -89.00   0.50    2.00    -- -110.00  72.00-180.00   50
 10  ω   -124.00 -98.00   0.50    2.00    -- -110.00  72.00-120.00   52
 11  ω   -139.00 -21.00   0.50    2.00    -- -110.00  57.00-150.00  236
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0289376000
_diffrn_orient_matrix_UB_12      0.0931267000
_diffrn_orient_matrix_UB_13      0.0005897000
_diffrn_orient_matrix_UB_21      0.0046872000
_diffrn_orient_matrix_UB_22      -0.0002772000
_diffrn_orient_matrix_UB_23      0.0861178000
_diffrn_orient_matrix_UB_31      0.1785290000
_diffrn_orient_matrix_UB_32      0.0150477000
_diffrn_orient_matrix_UB_33      -0.0021060000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.719
_reflns_Friedel_fraction_full    0.964
_reflns_Friedel_fraction_max     0.940
_reflns_number_gt                4799
_reflns_number_total             4929
_reflns_odcompleteness_completeness 99.35
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.172
_refine_diff_density_min         -0.138
_refine_diff_density_rms         0.025
_refine_ls_abs_structure_details 
;
 Flack x determined using 1986 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(5)
_refine_ls_extinction_coef       0.0022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4929
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0271
_refine_ls_restrained_S_all      1.058
_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)+(0.0427P)²+0.1958P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0751
_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, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C13(H13), C19(H19), C20(H20),
 C21(H21), C22(H22), C23(H23)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_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 0.14685(16) 0.50305(7) 0.71290(7) 0.0489(3) Uani 1 1 d . . . . .
O2 O -0.03391(15) 0.61548(7) 0.62628(7) 0.0481(3) Uani 1 1 d . . . . .
O3 O -0.25765(17) 0.85982(9) 0.71991(10) 0.0632(4) Uani 1 1 d . . . . .
H3 H -0.231767 0.902368 0.740888 0.095 Uiso 1 1 calc GR . . . .
O4 O 0.27684(16) 0.79027(7) 0.77519(8) 0.0521(3) Uani 1 1 d . . . . .
O5 O 0.51055(16) 0.53042(8) 0.72458(7) 0.0504(3) Uani 1 1 d . . . . .
O6 O 0.54255(15) 0.59253(7) 0.83791(6) 0.0464(3) Uani 1 1 d . . . . .
N1 N 0.25481(17) 0.53761(8) 0.59954(8) 0.0406(3) Uani 1 1 d . . . . .
N2 N 0.35288(18) 0.63364(9) 0.76313(8) 0.0415(3) Uani 1 1 d . . . . .
C1 C 0.21210(18) 0.55142(9) 0.67181(9) 0.0365(3) Uani 1 1 d . . . . .
C2 C 0.26402(18) 0.64001(8) 0.69388(8) 0.0344(3) Uani 1 1 d . . . . .
C3 C 0.35681(19) 0.66440(9) 0.62500(9) 0.0372(3) Uani 1 1 d . . . . .
C4 C 0.3408(2) 0.60396(10) 0.57084(9) 0.0405(3) Uani 1 1 d . . . . .
C5 C 0.4079(2) 0.61188(13) 0.50072(10) 0.0532(4) Uani 1 1 d . . . . .
H5 H 0.396312 0.571245 0.464717 0.064 Uiso 1 1 calc R . . . .
C6 C 0.4926(3) 0.68209(15) 0.48600(12) 0.0619(5) Uani 1 1 d . . . . .
H6 H 0.539272 0.688679 0.439354 0.074 Uiso 1 1 calc R . . . .
C7 C 0.5095(2) 0.74291(13) 0.53935(13) 0.0590(5) Uani 1 1 d . . . . .
H7 H 0.567347 0.789635 0.528174 0.071 Uiso 1 1 calc R . . . .
C8 C 0.4408(2) 0.73467(11) 0.60945(11) 0.0476(4) Uani 1 1 d . . . . .
H8 H 0.451142 0.775684 0.645176 0.057 Uiso 1 1 calc R . . . .
C9 C 0.12180(18) 0.69759(9) 0.70466(8) 0.0344(3) Uani 1 1 d . . . . .
C10 C -0.02415(19) 0.68332(9) 0.67001(8) 0.0361(3) Uani 1 1 d . . . . .
C11 C -0.1507(2) 0.73635(10) 0.67740(9) 0.0420(3) Uani 1 1 d . . . . .
H11 H -0.247076 0.723527 0.655870 0.050 Uiso 1 1 calc R . . . .
C12 C -0.1323(2) 0.80811(10) 0.71690(10) 0.0426(3) Uani 1 1 d . . . . .
C13 C 0.0091(2) 0.82635(10) 0.75077(10) 0.0431(4) Uani 1 1 d . . . . .
H13 H 0.020482 0.874498 0.777976 0.052 Uiso 1 1 calc R . . . .
C14 C 0.13423(19) 0.77230(9) 0.74398(9) 0.0381(3) Uani 1 1 d . . . . .
C15 C -0.1815(2) 0.59432(13) 0.59457(11) 0.0554(5) Uani 1 1 d . . . . .
H15A H -0.212779 0.635832 0.559609 0.083 Uiso 1 1 calc GR . . . .
H15B H -0.258697 0.590082 0.633509 0.083 Uiso 1 1 calc GR . . . .
H15C H -0.172692 0.542765 0.569159 0.083 Uiso 1 1 calc GR . . . .
C16 C 0.2888(3) 0.85998(12) 0.82290(14) 0.0638(6) Uani 1 1 d . . . . .
H16A H 0.258538 0.908162 0.795778 0.096 Uiso 1 1 calc GR . . . .
H16B H 0.395315 0.865672 0.839815 0.096 Uiso 1 1 calc GR . . . .
H16C H 0.220742 0.852999 0.865221 0.096 Uiso 1 1 calc GR . . . .
C17 C 0.1783(2) 0.47568(12) 0.55379(12) 0.0512(4) Uani 1 1 d . . . . .
H17A H 0.134618 0.502379 0.510035 0.061 Uiso 1 1 calc R . . . .
H17B H 0.091254 0.453163 0.582095 0.061 Uiso 1 1 calc R . . . .
C18 C 0.2804(2) 0.40549(10) 0.52769(10) 0.0448(4) Uani 1 1 d . . . . .
C19 C 0.3077(3) 0.39324(13) 0.45224(12) 0.0583(5) Uani 1 1 d . . . . .
H19 H 0.267173 0.429908 0.417457 0.070 Uiso 1 1 calc R . . . .
C20 C 0.3948(3) 0.32699(15) 0.42822(15) 0.0714(7) Uani 1 1 d . . . . .
H20 H 0.412447 0.319108 0.377400 0.086 Uiso 1 1 calc R . . . .
C21 C 0.4550(3) 0.27320(15) 0.47875(17) 0.0769(7) Uani 1 1 d . . . . .
H21 H 0.514885 0.229037 0.462515 0.092 Uiso 1 1 calc R . . . .
C22 C 0.4273(3) 0.28409(14) 0.55359(17) 0.0778(7) Uani 1 1 d . . . . .
H22 H 0.467345 0.246789 0.587925 0.093 Uiso 1 1 calc R . . . .
C23 C 0.3402(3) 0.35013(13) 0.57840(13) 0.0609(5) Uani 1 1 d . . . . .
H23 H 0.321901 0.357190 0.629275 0.073 Uiso 1 1 calc R . . . .
C24 C 0.4738(2) 0.58067(9) 0.77074(9) 0.0393(3) Uani 1 1 d . . . . .
C25 C 0.6745(2) 0.54079(10) 0.86256(9) 0.0413(3) Uani 1 1 d . . . . .
C26 C 0.8135(2) 0.55209(15) 0.81123(11) 0.0579(5) Uani 1 1 d . . . . .
H26A H 0.787392 0.532378 0.762196 0.087 Uiso 1 1 calc GR . . . .
H26B H 0.901559 0.521953 0.830326 0.087 Uiso 1 1 calc GR . . . .
H26C H 0.839845 0.609142 0.808491 0.087 Uiso 1 1 calc GR . . . .
C27 C 0.6205(3) 0.45244(11) 0.86836(12) 0.0571(5) Uani 1 1 d . . . . .
H27A H 0.530456 0.449304 0.900539 0.086 Uiso 1 1 calc GR . . . .
H27B H 0.703803 0.419628 0.888663 0.086 Uiso 1 1 calc GR . . . .
H27C H 0.593219 0.432525 0.819553 0.086 Uiso 1 1 calc GR . . . .
C28 C 0.7111(2) 0.57507(13) 0.93943(10) 0.0529(4) Uani 1 1 d . . . . .
H28A H 0.743767 0.631074 0.934803 0.079 Uiso 1 1 calc GR . . . .
H28B H 0.793786 0.543641 0.961957 0.079 Uiso 1 1 calc GR . . . .
H28C H 0.618817 0.572186 0.970200 0.079 Uiso 1 1 calc GR . . . .
H2 H 0.349(3) 0.6717(13) 0.7932(12) 0.047(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 1.2136(19) . ?
O2 C10 1.3590(18) . ?
O2 C15 1.421(2) . ?
O3 H3 0.8200 . ?
O3 C12 1.362(2) . ?
O4 C14 1.368(2) . ?
O4 C16 1.427(2) . ?
O5 C24 1.205(2) . ?
O6 C24 1.3502(19) . ?
O6 C25 1.4732(19) . ?
N1 C1 1.361(2) . ?
N1 C4 1.405(2) . ?
N1 C17 1.455(2) . ?
N2 C2 1.455(2) . ?
N2 C24 1.351(2) . ?
N2 H2 0.82(2) . ?
C1 C2 1.564(2) . ?
C2 C3 1.516(2) . ?
C2 C9 1.545(2) . ?
C3 C4 1.390(2) . ?
C3 C8 1.381(2) . ?
C4 C5 1.384(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.380(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.385(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.390(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.408(2) . ?
C9 C14 1.413(2) . ?
C10 C11 1.389(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.378(2) . ?
C12 C13 1.380(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.389(2) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.513(2) . ?
C18 C19 1.384(3) . ?
C18 C23 1.378(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.381(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.360(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.370(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.382(3) . ?
C23 H23 0.9300 . ?
C25 C26 1.509(3) . ?
C25 C27 1.518(3) . ?
C25 C28 1.517(2) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 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
C10 O2 C15 118.82(13) . . ?
C12 O3 H3 109.5 . . ?
C14 O4 C16 118.60(15) . . ?
C24 O6 C25 120.96(12) . . ?
C1 N1 C4 110.97(13) . . ?
C1 N1 C17 121.97(15) . . ?
C4 N1 C17 124.36(15) . . ?
C2 N2 H2 118.8(15) . . ?
C24 N2 C2 121.83(13) . . ?
C24 N2 H2 116.6(16) . . ?
O1 C1 N1 126.08(14) . . ?
O1 C1 C2 125.40(15) . . ?
N1 C1 C2 108.51(13) . . ?
N2 C2 C1 107.18(12) . . ?
N2 C2 C3 116.06(13) . . ?
N2 C2 C9 110.16(12) . . ?
C3 C2 C1 100.69(12) . . ?
C3 C2 C9 110.46(12) . . ?
C9 C2 C1 111.93(13) . . ?
C4 C3 C2 109.17(14) . . ?
C8 C3 C2 130.67(16) . . ?
C8 C3 C4 120.07(16) . . ?
C3 C4 N1 110.16(14) . . ?
C5 C4 N1 128.17(17) . . ?
C5 C4 C3 121.64(17) . . ?
C4 C5 H5 121.1 . . ?
C6 C5 C4 117.8(2) . . ?
C6 C5 H5 121.1 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.28(18) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.53(18) . . ?
C8 C7 H7 119.7 . . ?
C3 C8 C7 118.70(18) . . ?
C3 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C10 C9 C2 122.39(13) . . ?
C10 C9 C14 115.36(13) . . ?
C14 C9 C2 121.97(14) . . ?
O2 C10 C9 116.25(13) . . ?
O2 C10 C11 121.07(14) . . ?
C11 C10 C9 122.65(13) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.42(15) . . ?
C12 C11 H11 120.3 . . ?
O3 C12 C11 117.31(15) . . ?
O3 C12 C13 122.14(15) . . ?
C11 C12 C13 120.55(15) . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.55(15) . . ?
C14 C13 H13 120.2 . . ?
O4 C14 C9 117.06(14) . . ?
O4 C14 C13 120.57(14) . . ?
C13 C14 C9 122.37(15) . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 H17A 108.2 . . ?
N1 C17 H17B 108.2 . . ?
N1 C17 C18 116.34(15) . . ?
H17A C17 H17B 107.4 . . ?
C18 C17 H17A 108.2 . . ?
C18 C17 H17B 108.2 . . ?
C19 C18 C17 120.48(18) . . ?
C23 C18 C17 120.44(18) . . ?
C23 C18 C19 118.99(18) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.5(2) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.1(2) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0(2) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.5(2) . . ?
C23 C22 H22 119.8 . . ?
C18 C23 C22 119.9(2) . . ?
C18 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
O5 C24 O6 126.45(15) . . ?
O5 C24 N2 124.41(15) . . ?
O6 C24 N2 109.13(13) . . ?
O6 C25 C26 110.21(14) . . ?
O6 C25 C27 109.59(15) . . ?
O6 C25 C28 102.46(13) . . ?
C26 C25 C27 113.28(17) . . ?
C26 C25 C28 110.20(16) . . ?
C28 C25 C27 110.56(15) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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 C1 C2 N2 50.5(2) . . . . ?
O1 C1 C2 C3 172.28(15) . . . . ?
O1 C1 C2 C9 -70.37(19) . . . . ?
O2 C10 C11 C12 -174.38(16) . . . . ?
O3 C12 C13 C14 -178.15(17) . . . . ?
N1 C1 C2 N2 -128.47(14) . . . . ?
N1 C1 C2 C3 -6.71(15) . . . . ?
N1 C1 C2 C9 110.64(14) . . . . ?
N1 C4 C5 C6 -177.62(17) . . . . ?
N1 C17 C18 C19 -116.8(2) . . . . ?
N1 C17 C18 C23 66.9(2) . . . . ?
N2 C2 C3 C4 121.95(14) . . . . ?
N2 C2 C3 C8 -61.6(2) . . . . ?
N2 C2 C9 C10 -143.47(14) . . . . ?
N2 C2 C9 C14 42.91(19) . . . . ?
C1 N1 C4 C3 -0.05(19) . . . . ?
C1 N1 C4 C5 178.03(17) . . . . ?
C1 N1 C17 C18 -116.32(19) . . . . ?
C1 C2 C3 C4 6.68(16) . . . . ?
C1 C2 C3 C8 -176.83(16) . . . . ?
C1 C2 C9 C10 -24.32(19) . . . . ?
C1 C2 C9 C14 162.06(13) . . . . ?
C2 N2 C24 O5 -6.2(3) . . . . ?
C2 N2 C24 O6 174.92(14) . . . . ?
C2 C3 C4 N1 -4.60(18) . . . . ?
C2 C3 C4 C5 177.17(15) . . . . ?
C2 C3 C8 C7 -176.86(16) . . . . ?
C2 C9 C10 O2 0.2(2) . . . . ?
C2 C9 C10 C11 -177.70(15) . . . . ?
C2 C9 C14 O4 -2.7(2) . . . . ?
C2 C9 C14 C13 176.73(15) . . . . ?
C3 C2 C9 C10 87.00(17) . . . . ?
C3 C2 C9 C14 -86.62(17) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
C4 N1 C1 O1 -174.47(16) . . . . ?
C4 N1 C1 C2 4.52(17) . . . . ?
C4 N1 C17 C18 84.0(2) . . . . ?
C4 C3 C8 C7 -0.7(2) . . . . ?
C4 C5 C6 C7 -0.3(3) . . . . ?
C5 C6 C7 C8 -0.1(3) . . . . ?
C6 C7 C8 C3 0.6(3) . . . . ?
C8 C3 C4 N1 178.47(14) . . . . ?
C8 C3 C4 C5 0.2(2) . . . . ?
C9 C2 C3 C4 -111.76(15) . . . . ?
C9 C2 C3 C8 64.7(2) . . . . ?
C9 C10 C11 C12 3.4(2) . . . . ?
C10 C9 C14 O4 -176.77(14) . . . . ?
C10 C9 C14 C13 2.7(2) . . . . ?
C10 C11 C12 O3 177.24(17) . . . . ?
C10 C11 C12 C13 -1.9(3) . . . . ?
C11 C12 C13 C14 0.9(3) . . . . ?
C12 C13 C14 O4 178.02(16) . . . . ?
C12 C13 C14 C9 -1.4(3) . . . . ?
C14 C9 C10 O2 174.19(14) . . . . ?
C14 C9 C10 C11 -3.7(2) . . . . ?
C15 O2 C10 C9 175.13(16) . . . . ?
C15 O2 C10 C11 -7.0(2) . . . . ?
C16 O4 C14 C9 -172.42(16) . . . . ?
C16 O4 C14 C13 8.1(2) . . . . ?
C17 N1 C1 O1 23.4(3) . . . . ?
C17 N1 C1 C2 -157.62(15) . . . . ?
C17 N1 C4 C3 161.58(15) . . . . ?
C17 N1 C4 C5 -20.3(3) . . . . ?
C17 C18 C19 C20 -176.97(19) . . . . ?
C17 C18 C23 C22 177.0(2) . . . . ?
C18 C19 C20 C21 -0.2(4) . . . . ?
C19 C18 C23 C22 0.7(3) . . . . ?
C19 C20 C21 C22 0.9(4) . . . . ?
C20 C21 C22 C23 -0.9(4) . . . . ?
C21 C22 C23 C18 0.1(4) . . . . ?
C23 C18 C19 C20 -0.6(3) . . . . ?
C24 O6 C25 C26 63.3(2) . . . . ?
C24 O6 C25 C27 -62.0(2) . . . . ?
C24 O6 C25 C28 -179.41(15) . . . . ?
C24 N2 C2 C1 51.3(2) . . . . ?
C24 N2 C2 C3 -60.3(2) . . . . ?
C24 N2 C2 C9 173.27(14) . . . . ?
C25 O6 C24 O5 -1.3(3) . . . . ?
C25 O6 C24 N2 177.59(14) . . . . ?

_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 1.435
_oxdiff_exptl_absorpt_empirical_full_min 0.532
