# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_Ando201105
_database_code_depnum_ccdc_archive 'CCDC 2117075'
loop_
_audit_author_name
_audit_author_address
'Shigeki Kuwata'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2021-10-21 deposited with the CCDC.	2021-11-05 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C29 H28 N2 O7'
_chemical_formula_moiety         'C29 H28 N2 O7'
_chemical_formula_weight         516.55
_chemical_melting_point          ?

_vrf_PLAT082_Ando201105          
;
PROBLEM: High R1 Value ..................................       0.24 Report
RESPONSE: The poor quality of the crystal hampered complete refinements of 
the structure, although the atom connecting scheme and conformation have been 
confirmed.
;
_vrf_PLAT084_Ando201105          
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.58 Report
RESPONSE: The poor quality of the crystal hampered complete refinements of 
the structure, although the atom connecting scheme and conformation have been 
confirmed.
;

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   24.10(2)
_cell_length_b                   5.336(4)
_cell_length_c                   20.575(19)
_cell_angle_alpha                90.0000
_cell_angle_beta                 110.107(15)
_cell_angle_gamma                90.0000
_cell_volume                     2485(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5428
_cell_measurement_theta_min      1.99
_cell_measurement_theta_max      30.97
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1088.00
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.559
_exptl_absorpt_correction_T_max  0.992

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            18100
_diffrn_reflns_av_unetI/netI     0.2317
_diffrn_reflns_av_R_equivalents  0.1942
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_min         3.209
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             5611
_reflns_number_gt                2011
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.3129
_refine_ls_R_factor_gt           0.2367
_refine_ls_wR_factor_ref         0.5811
_refine_ls_wR_factor_gt          0.5548
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         5611
_refine_ls_number_parameters     343
_refine_ls_goodness_of_fit_ref   1.477
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.90
_refine_diff_density_min         -0.85
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 1.1445(3) 0.7086(15) 0.4234(4) 0.034(2) Uani 1 1 d . . . . .
O2 O 1.0833(4) 1.3943(16) 0.5178(4) 0.037(2) Uani 1 1 d . . . . .
O3 O 1.0234(3) 0.5501(14) 0.3199(4) 0.0328(19) Uani 1 1 d . . . . .
H1 H 0.9951 0.4960 0.2862 0.049 Uiso 1 1 calc R U . . .
O4 O 0.6652(4) 0.4904(16) 0.2492(4) 0.037(2) Uani 1 1 d . . . . .
O5 O 0.6329(4) 1.1753(16) 0.1008(4) 0.038(2) Uani 1 1 d . . . . .
O6 O 0.7974(4) 0.4528(16) 0.2945(4) 0.037(2) Uani 1 1 d . . . . .
H2 H 0.7652 0.3790 0.2884 0.056 Uiso 1 1 calc R U . . .
O7 O 0.9120(4) 0.4809(16) 0.2472(4) 0.036(2) Uani 1 1 d . . . . .
N1 N 1.1287(4) 1.0630(19) 0.4823(5) 0.033(2) Uani 1 1 d . . . . .
N2 N 0.6329(4) 0.8305(17) 0.1725(5) 0.029(2) Uani 1 1 d . . . . .
C1 C 1.1113(5) 0.864(2) 0.4332(5) 0.029(3) Uani 1 1 d . . . . .
C2 C 1.0445(5) 0.890(2) 0.3995(6) 0.029(3) Uani 1 1 d . . . . .
C3 C 1.0273(5) 1.091(2) 0.4299(6) 0.031(3) Uani 1 1 d . . . . .
C4 C 1.0797(5) 1.207(2) 0.4809(6) 0.032(3) Uani 1 1 d . . . . .
C5 C 1.0050(5) 0.745(2) 0.3491(6) 0.030(3) Uani 1 1 d . . . . .
C6 C 0.9445(5) 0.817(2) 0.3274(5) 0.027(2) Uani 1 1 d . . . . .
C7 C 0.9275(5) 1.030(2) 0.3579(5) 0.029(3) Uani 1 1 d . . . . .
H7 H 0.8870 1.0764 0.3428 0.035 Uiso 1 1 calc R U . . .
C8 C 0.9676(5) 1.169(2) 0.4085(5) 0.031(3) Uani 1 1 d . . . . .
H8 H 0.9558 1.3121 0.4282 0.037 Uiso 1 1 calc R U . . .
C9 C 1.1915(5) 1.126(2) 0.5256(6) 0.030(3) Uani 1 1 d . . . . .
H9 H 1.1907 1.2757 0.5544 0.036 Uiso 1 1 calc R U . . .
C10 C 1.2184(5) 0.909(3) 0.5746(6) 0.037(3) Uani 1 1 d . . . . .
H10A H 1.2194 0.7564 0.5475 0.044 Uiso 1 1 calc R U . . .
H10B H 1.1938 0.8723 0.6034 0.044 Uiso 1 1 calc R U . . .
C11 C 1.2814(6) 0.977(3) 0.6214(6) 0.044(3) Uani 1 1 d . . . . .
H11A H 1.2994 0.8345 0.6521 0.052 Uiso 1 1 calc R U . . .
H11B H 1.2802 1.1228 0.6507 0.052 Uiso 1 1 calc R U . . .
C12 C 1.3196(6) 1.043(3) 0.5753(7) 0.043(3) Uani 1 1 d . . . . .
H12A H 1.3599 1.0901 0.6056 0.051 Uiso 1 1 calc R U . . .
H12B H 1.3228 0.8932 0.5485 0.051 Uiso 1 1 calc R U . . .
C13 C 1.2935(6) 1.253(3) 0.5266(8) 0.047(3) Uani 1 1 d . . . . .
H13A H 1.3171 1.2803 0.4962 0.056 Uiso 1 1 calc R U . . .
H13B H 1.2947 1.4088 0.5531 0.056 Uiso 1 1 calc R U . . .
C14 C 1.2278(5) 1.191(3) 0.4813(7) 0.040(3) Uani 1 1 d . . . . .
H14A H 1.2100 1.3373 0.4520 0.048 Uiso 1 1 calc R U . . .
H14B H 1.2272 1.0481 0.4503 0.048 Uiso 1 1 calc R U . . .
C15 C 0.6755(5) 0.668(2) 0.2152(5) 0.026(2) Uani 1 1 d . . . . .
C16 C 0.7332(5) 0.755(2) 0.2166(6) 0.025(2) Uani 1 1 d . . . . .
C17 C 0.7237(5) 0.9624(19) 0.1717(5) 0.022(2) Uani 1 1 d . . . . .
C18 C 0.6591(5) 1.012(2) 0.1432(6) 0.027(2) Uani 1 1 d . . . . .
C19 C 0.7880(5) 0.653(2) 0.2515(6) 0.029(3) Uani 1 1 d . . . . .
C20 C 0.8372(5) 0.766(3) 0.2396(6) 0.032(3) Uani 1 1 d . . . . .
C21 C 0.8291(5) 0.985(2) 0.1975(6) 0.033(3) Uani 1 1 d . . . . .
H21 H 0.8627 1.0691 0.1941 0.039 Uiso 1 1 calc R U . . .
C22 C 0.7702(5) 1.083(2) 0.1593(6) 0.027(2) Uani 1 1 d . . . . .
H22 H 0.7641 1.2204 0.1282 0.033 Uiso 1 1 calc R U . . .
C23 C 0.5682(5) 0.805(2) 0.1615(6) 0.031(3) Uani 1 1 d . . . . .
H23 H 0.5632 0.6633 0.1909 0.037 Uiso 1 1 calc R U . . .
C24 C 0.5334(5) 0.742(3) 0.0862(6) 0.038(3) Uani 1 1 d . . . . .
H24A H 0.5475 0.5807 0.0738 0.046 Uiso 1 1 calc R U . . .
H24B H 0.5400 0.8738 0.0558 0.046 Uiso 1 1 calc R U . . .
C25 C 0.4658(5) 0.722(3) 0.0746(7) 0.041(3) Uani 1 1 d . . . . .
H25A H 0.4436 0.6964 0.0248 0.049 Uiso 1 1 calc R U . . .
H25B H 0.4588 0.5754 0.1002 0.049 Uiso 1 1 calc R U . . .
C26 C 0.4429(5) 0.960(2) 0.0994(6) 0.031(3) Uani 1 1 d . . . . .
H26A H 0.4445 1.1020 0.0692 0.037 Uiso 1 1 calc R U . . .
H26B H 0.4011 0.9345 0.0951 0.037 Uiso 1 1 calc R U . . .
C27 C 0.4782(5) 1.024(2) 0.1731(6) 0.033(3) Uani 1 1 d . . . . .
H27A H 0.4726 0.8916 0.2039 0.039 Uiso 1 1 calc R U . . .
H27B H 0.4634 1.1836 0.1855 0.039 Uiso 1 1 calc R U . . .
C28 C 0.5445(5) 1.050(2) 0.1848(6) 0.036(3) Uani 1 1 d . . . . .
H28A H 0.5665 1.0820 0.2345 0.044 Uiso 1 1 calc R U . . .
H28B H 0.5509 1.1947 0.1580 0.044 Uiso 1 1 calc R U . . .
C29 C 0.8993(5) 0.673(2) 0.2718(6) 0.030(3) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 1.214(13) . ?
O2 C4 1.239(13) . ?
O3 C5 1.350(13) . ?
O3 H1 0.8400 . ?
O4 C15 1.254(13) . ?
O5 C18 1.240(13) . ?
O6 C19 1.354(13) . ?
O6 H2 0.8400 . ?
O7 C29 1.228(13) . ?
N1 C4 1.401(14) . ?
N1 C1 1.428(15) . ?
N1 C9 1.506(14) . ?
N2 C15 1.400(14) . ?
N2 C18 1.403(14) . ?
N2 C23 1.502(14) . ?
C1 C2 1.523(15) . ?
C2 C3 1.375(15) . ?
C2 C5 1.379(16) . ?
C3 C8 1.416(16) . ?
C3 C4 1.475(16) . ?
C5 C6 1.424(15) . ?
C6 C7 1.424(15) . ?
C6 C29 1.492(16) . ?
C7 C8 1.372(16) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.505(15) . ?
C9 C10 1.526(17) . ?
C9 H9 1.0000 . ?
C10 C11 1.537(17) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.572(17) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.489(19) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.574(17) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.455(15) . ?
C16 C19 1.383(15) . ?
C16 C17 1.407(14) . ?
C17 C22 1.389(14) . ?
C17 C18 1.487(15) . ?
C19 C20 1.424(15) . ?
C20 C21 1.428(16) . ?
C20 C29 1.498(16) . ?
C21 C22 1.463(16) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.523(16) . ?
C23 C28 1.570(16) . ?
C23 H23 1.0000 . ?
C24 C25 1.567(16) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.537(17) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.501(16) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.538(16) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?

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
C5 O3 H1 109.5 . . ?
C19 O6 H2 109.5 . . ?
C4 N1 C1 110.7(9) . . ?
C4 N1 C9 123.9(10) . . ?
C1 N1 C9 125.2(9) . . ?
C15 N2 C18 110.8(9) . . ?
C15 N2 C23 122.6(9) . . ?
C18 N2 C23 126.6(9) . . ?
O1 C1 N1 125.0(10) . . ?
O1 C1 C2 129.8(11) . . ?
N1 C1 C2 105.2(9) . . ?
C3 C2 C5 122.7(10) . . ?
C3 C2 C1 107.6(10) . . ?
C5 C2 C1 129.7(10) . . ?
C2 C3 C8 121.6(11) . . ?
C2 C3 C4 109.4(10) . . ?
C8 C3 C4 128.8(11) . . ?
O2 C4 N1 123.3(11) . . ?
O2 C4 C3 129.6(11) . . ?
N1 C4 C3 107.1(10) . . ?
O3 C5 C2 121.3(10) . . ?
O3 C5 C6 121.8(10) . . ?
C2 C5 C6 116.9(10) . . ?
C5 C6 C7 119.7(10) . . ?
C5 C6 C29 120.0(10) . . ?
C7 C6 C29 120.2(10) . . ?
C8 C7 C6 122.3(11) . . ?
C8 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C7 C8 C3 116.7(11) . . ?
C7 C8 H8 121.6 . . ?
C3 C8 H8 121.6 . . ?
C14 C9 N1 111.5(9) . . ?
C14 C9 C10 111.9(10) . . ?
N1 C9 C10 109.6(9) . . ?
C14 C9 H9 107.9 . . ?
N1 C9 H9 107.9 . . ?
C10 C9 H9 107.9 . . ?
C9 C10 C11 109.6(11) . . ?
C9 C10 H10A 109.7 . . ?
C11 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
C11 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C10 C11 C12 109.4(10) . . ?
C10 C11 H11A 109.8 . . ?
C12 C11 H11A 109.8 . . ?
C10 C11 H11B 109.8 . . ?
C12 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
C13 C12 C11 112.0(11) . . ?
C13 C12 H12A 109.2 . . ?
C11 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C12 C13 C14 110.2(11) . . ?
C12 C13 H13A 109.6 . . ?
C14 C13 H13A 109.6 . . ?
C12 C13 H13B 109.6 . . ?
C14 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C9 C14 C13 111.4(10) . . ?
C9 C14 H14A 109.3 . . ?
C13 C14 H14A 109.3 . . ?
C9 C14 H14B 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
O4 C15 N2 125.1(10) . . ?
O4 C15 C16 127.0(10) . . ?
N2 C15 C16 107.8(9) . . ?
C19 C16 C17 124.2(10) . . ?
C19 C16 C15 128.3(10) . . ?
C17 C16 C15 107.5(9) . . ?
C22 C17 C16 121.8(10) . . ?
C22 C17 C18 130.1(10) . . ?
C16 C17 C18 108.1(9) . . ?
O5 C18 N2 126.3(10) . . ?
O5 C18 C17 127.9(10) . . ?
N2 C18 C17 105.8(9) . . ?
O6 C19 C16 124.5(10) . . ?
O6 C19 C20 119.1(10) . . ?
C16 C19 C20 116.5(10) . . ?
C19 C20 C21 120.3(10) . . ?
C19 C20 C29 123.1(10) . . ?
C21 C20 C29 116.6(10) . . ?
C20 C21 C22 121.6(10) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C17 C22 C21 115.4(9) . . ?
C17 C22 H22 122.3 . . ?
C21 C22 H22 122.3 . . ?
N2 C23 C24 110.7(9) . . ?
N2 C23 C28 110.1(9) . . ?
C24 C23 C28 111.3(10) . . ?
N2 C23 H23 108.2 . . ?
C24 C23 H23 108.2 . . ?
C28 C23 H23 108.2 . . ?
C23 C24 C25 110.4(10) . . ?
C23 C24 H24A 109.6 . . ?
C25 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
C25 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C26 C25 C24 111.6(10) . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C27 C26 C25 112.3(10) . . ?
C27 C26 H26A 109.1 . . ?
C25 C26 H26A 109.1 . . ?
C27 C26 H26B 109.1 . . ?
C25 C26 H26B 109.1 . . ?
H26A C26 H26B 107.9 . . ?
C26 C27 C28 112.2(9) . . ?
C26 C27 H27A 109.2 . . ?
C28 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 C23 110.1(10) . . ?
C27 C28 H28A 109.6 . . ?
C23 C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
C23 C28 H28B 109.6 . . ?
H28A C28 H28B 108.2 . . ?
O7 C29 C6 121.7(11) . . ?
O7 C29 C20 116.6(11) . . ?
C6 C29 C20 121.5(10) . . ?

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 -179.7(11) . . . . ?
C9 N1 C1 O1 5.2(18) . . . . ?
C4 N1 C1 C2 -0.8(12) . . . . ?
C9 N1 C1 C2 -175.9(10) . . . . ?
O1 C1 C2 C3 177.9(12) . . . . ?
N1 C1 C2 C3 -0.9(12) . . . . ?
O1 C1 C2 C5 0(2) . . . . ?
N1 C1 C2 C5 -179.2(11) . . . . ?
C5 C2 C3 C8 -3.4(17) . . . . ?
C1 C2 C3 C8 178.2(10) . . . . ?
C5 C2 C3 C4 -179.4(10) . . . . ?
C1 C2 C3 C4 2.2(12) . . . . ?
C1 N1 C4 O2 -178.7(10) . . . . ?
C9 N1 C4 O2 -3.5(17) . . . . ?
C1 N1 C4 C3 2.1(12) . . . . ?
C9 N1 C4 C3 177.2(9) . . . . ?
C2 C3 C4 O2 178.1(11) . . . . ?
C8 C3 C4 O2 3(2) . . . . ?
C2 C3 C4 N1 -2.7(13) . . . . ?
C8 C3 C4 N1 -178.3(11) . . . . ?
C3 C2 C5 O3 179.6(10) . . . . ?
C1 C2 C5 O3 -2.3(18) . . . . ?
C3 C2 C5 C6 2.1(16) . . . . ?
C1 C2 C5 C6 -179.8(11) . . . . ?
O3 C5 C6 C7 -177.7(10) . . . . ?
C2 C5 C6 C7 -0.2(16) . . . . ?
O3 C5 C6 C29 1.1(16) . . . . ?
C2 C5 C6 C29 178.6(10) . . . . ?
C5 C6 C7 C8 -0.4(16) . . . . ?
C29 C6 C7 C8 -179.2(10) . . . . ?
C6 C7 C8 C3 -0.7(16) . . . . ?
C2 C3 C8 C7 2.6(16) . . . . ?
C4 C3 C8 C7 177.7(11) . . . . ?
C4 N1 C9 C14 -114.2(12) . . . . ?
C1 N1 C9 C14 60.3(15) . . . . ?
C4 N1 C9 C10 121.4(12) . . . . ?
C1 N1 C9 C10 -64.1(13) . . . . ?
C14 C9 C10 C11 58.6(13) . . . . ?
N1 C9 C10 C11 -177.2(9) . . . . ?
C9 C10 C11 C12 -57.5(14) . . . . ?
C10 C11 C12 C13 57.9(16) . . . . ?
C11 C12 C13 C14 -55.0(15) . . . . ?
N1 C9 C14 C13 -179.3(10) . . . . ?
C10 C9 C14 C13 -56.2(14) . . . . ?
C12 C13 C14 C9 54.3(15) . . . . ?
C18 N2 C15 O4 178.7(10) . . . . ?
C23 N2 C15 O4 -1.2(16) . . . . ?
C18 N2 C15 C16 2.7(12) . . . . ?
C23 N2 C15 C16 -177.2(9) . . . . ?
O4 C15 C16 C19 4.7(19) . . . . ?
N2 C15 C16 C19 -179.4(11) . . . . ?
O4 C15 C16 C17 -178.7(10) . . . . ?
N2 C15 C16 C17 -2.8(12) . . . . ?
C19 C16 C17 C22 -0.7(17) . . . . ?
C15 C16 C17 C22 -177.4(10) . . . . ?
C19 C16 C17 C18 178.7(10) . . . . ?
C15 C16 C17 C18 1.9(12) . . . . ?
C15 N2 C18 O5 176.5(11) . . . . ?
C23 N2 C18 O5 -3.6(18) . . . . ?
C15 N2 C18 C17 -1.5(11) . . . . ?
C23 N2 C18 C17 178.4(10) . . . . ?
C22 C17 C18 O5 1(2) . . . . ?
C16 C17 C18 O5 -178.3(11) . . . . ?
C22 C17 C18 N2 178.9(11) . . . . ?
C16 C17 C18 N2 -0.3(12) . . . . ?
C17 C16 C19 O6 -179.7(10) . . . . ?
C15 C16 C19 O6 -3.6(19) . . . . ?
C17 C16 C19 C20 -0.6(17) . . . . ?
C15 C16 C19 C20 175.5(11) . . . . ?
O6 C19 C20 C21 -176.6(10) . . . . ?
C16 C19 C20 C21 4.2(17) . . . . ?
O6 C19 C20 C29 0.9(17) . . . . ?
C16 C19 C20 C29 -178.3(11) . . . . ?
C19 C20 C21 C22 -6.8(17) . . . . ?
C29 C20 C21 C22 175.5(10) . . . . ?
C16 C17 C22 C21 -1.7(16) . . . . ?
C18 C17 C22 C21 179.2(11) . . . . ?
C20 C21 C22 C17 5.3(16) . . . . ?
C15 N2 C23 C24 -115.7(12) . . . . ?
C18 N2 C23 C24 64.5(14) . . . . ?
C15 N2 C23 C28 120.8(11) . . . . ?
C18 N2 C23 C28 -59.1(14) . . . . ?
N2 C23 C24 C25 -178.4(10) . . . . ?
C28 C23 C24 C25 -55.6(14) . . . . ?
C23 C24 C25 C26 54.0(14) . . . . ?
C24 C25 C26 C27 -53.9(14) . . . . ?
C25 C26 C27 C28 55.3(14) . . . . ?
C26 C27 C28 C23 -55.7(13) . . . . ?
N2 C23 C28 C27 179.7(9) . . . . ?
C24 C23 C28 C27 56.5(13) . . . . ?
C5 C6 C29 O7 5.3(16) . . . . ?
C7 C6 C29 O7 -175.9(10) . . . . ?
C5 C6 C29 C20 -169.9(10) . . . . ?
C7 C6 C29 C20 8.9(15) . . . . ?
C19 C20 C29 O7 75.4(14) . . . . ?
C21 C20 C29 O7 -107.0(13) . . . . ?
C19 C20 C29 C6 -109.1(14) . . . . ?
C21 C20 C29 C6 68.5(13) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O3 H1 O7 . . . 2.612(11) 0.840 1.890 144.00 no
O6 H2 O4 . . . 3.002(12) 0.840 2.340 136.00 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: o-xylene/hexane'
