# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_Sym-DiDiKTa
_database_code_depnum_ccdc_archive 'CCDC 2225501'
loop_
_audit_author_name
_audit_author_address
'David Cordes'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2022-12-12 deposited with the CCDC.	2023-05-02 downloaded from the CCDC.
;
_audit_creation_date             2022-11-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H32 N2 O4'
_chemical_formula_sum            'C42 H32 N2 O4'
_chemical_formula_weight         628.69
_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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        P21/c
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.6081(15)
_cell_length_b                   15.326(2)
_cell_length_c                   9.9716(13)
_cell_angle_alpha                90
_cell_angle_beta                 101.788(4)
_cell_angle_gamma                90
_cell_volume                     1587.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3174
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.00
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.991
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17782
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.381
_diffrn_reflns_theta_min         2.369
_diffrn_ambient_temperature      173
_diffrn_detector                 'hybrid photon counting detector'
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'AFC10: Fixed χ 3 circle'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200K'
_diffrn_measurement_method       ω
_diffrn_measurement_specimen_support Loop
_diffrn_radiation_monochromator  'Rigaku Osmic Confocal Optical System'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           66.0
_diffrn_source_power             2.97
_diffrn_source_type              'Rigaku FR-X'
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2330
_reflns_number_total             2875
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_collection       
'CrystalClear-SM Expert 2.1 b45 (Rigaku OD, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_molecular_graphics    'Olex2 (Dolomanov, et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov, et al., 2009)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.357
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         2875
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0680
_refine_ls_restrained_S_all      1.358
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1028P)²+1.1501P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2400
_refine_ls_wR_factor_ref         0.2468
_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).,Twin
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.665(7)
 0.335(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C18-C19A = C18-C20A = C18-C21A
 1.53 with sigma of 0.02
4. Others
 Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(C20A)=Sof(H20D)=Sof(H20E)=
 Sof(H20F)=Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=1-FVAR(1)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C12(H12), C16(H16)
5.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C19A(H19D,H19E,
 H19F), C20A(H20D,H20E,H20F), C21A(H21D,H21E,H21F)
;
_atom_sites_solution_hydrogens   geom
_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
O8 O 0.4776(3) 0.43322(15) 0.3364(3) 0.0418(7) Uani 1 1 d . . . . .
O14 O 0.8134(3) 0.07043(17) 0.6911(4) 0.0579(10) Uani 1 1 d . . . . .
N1 N 0.5255(3) 0.16925(17) 0.3931(3) 0.0280(7) Uani 1 1 d . . . . .
C1 C 0.6119(3) 0.2265(2) 0.4728(4) 0.0287(8) Uani 1 1 d . . . . .
C2 C 0.4467(3) 0.2006(2) 0.2707(4) 0.0285(8) Uani 1 1 d . . . . .
C3 C 0.3947(3) 0.1439(2) 0.1629(4) 0.0328(8) Uani 1 1 d . . . . .
H3 H 0.418459 0.084078 0.167490 0.039 Uiso 1 1 calc R U . . .
C4 C 0.3089(4) 0.1754(2) 0.0504(4) 0.0373(9) Uani 1 1 d . . . . .
H4 H 0.272209 0.136417 -0.021009 0.045 Uiso 1 1 calc R U . . .
C5 C 0.2750(4) 0.2633(3) 0.0396(4) 0.0397(9) Uani 1 1 d . . . . .
H5 H 0.211691 0.283489 -0.035481 0.048 Uiso 1 1 calc R U . . .
C6 C 0.3342(4) 0.3203(2) 0.1387(4) 0.0350(9) Uani 1 1 d . . . . .
H6 H 0.314441 0.380707 0.129460 0.042 Uiso 1 1 calc R U . . .
C7 C 0.4236(3) 0.2906(2) 0.2536(4) 0.0306(8) Uani 1 1 d . . . . .
C8 C 0.4981(3) 0.3544(2) 0.3474(4) 0.0310(8) Uani 1 1 d . . . . .
C9 C 0.6037(3) 0.3173(2) 0.4500(4) 0.0304(8) Uani 1 1 d . . . . .
C10 C 0.6934(3) 0.3726(2) 0.5285(4) 0.0338(8) Uani 1 1 d . . . . .
H10 H 0.685511 0.433623 0.512373 0.041 Uiso 1 1 calc R U . . .
C11 C 0.7944(3) 0.3425(2) 0.6299(4) 0.0329(8) Uani 1 1 d . . . . .
C12 C 0.7988(3) 0.2531(2) 0.6541(4) 0.0350(8) Uani 1 1 d . . . . .
H12 H 0.864809 0.230578 0.724707 0.042 Uiso 1 1 calc R U . . .
C13 C 0.7102(3) 0.1951(2) 0.5790(4) 0.0327(8) Uani 1 1 d . . . . .
C14 C 0.7219(3) 0.1017(2) 0.6111(4) 0.0362(9) Uani 1 1 d . . . . .
C15 C 0.6094(3) 0.0489(2) 0.5466(4) 0.0291(8) Uani 1 1 d . . . . .
C16 C 0.5983(3) -0.0338(2) 0.5990(4) 0.0282(7) Uani 1 1 d . . . . .
H16 H 0.667363 -0.056652 0.665751 0.034 Uiso 1 1 calc R U . . .
C17 C 0.5115(3) 0.0843(2) 0.4438(4) 0.0269(7) Uani 1 1 d . . . . .
C18 C 0.8982(3) 0.4033(2) 0.7082(4) 0.0374(9) Uani 1 1 d D . . . .
C19 C 0.8754(6) 0.4979(4) 0.6711(9) 0.052(2) Uani 0.682(8) 1 d . . P A 1
H19A H 0.874476 0.505868 0.573426 0.079 Uiso 0.682(8) 1 calc R U P A 1
H19B H 0.944443 0.533261 0.725289 0.079 Uiso 0.682(8) 1 calc R U P A 1
H19C H 0.792415 0.516190 0.690507 0.079 Uiso 0.682(8) 1 calc R U P A 1
C20 C 1.0293(5) 0.3749(4) 0.6782(8) 0.0512(19) Uani 0.682(8) 1 d . . P A 1
H20A H 1.026813 0.379381 0.579686 0.077 Uiso 0.682(8) 1 calc R U P A 1
H20B H 1.047095 0.314386 0.707914 0.077 Uiso 0.682(8) 1 calc R U P A 1
H20C H 1.097342 0.412916 0.728076 0.077 Uiso 0.682(8) 1 calc R U P A 1
C21 C 0.9041(9) 0.3935(5) 0.8645(8) 0.068(2) Uani 0.682(8) 1 d . . P A 1
H21A H 0.978456 0.425764 0.915316 0.102 Uiso 0.682(8) 1 calc R U P A 1
H21B H 0.912549 0.331662 0.889688 0.102 Uiso 0.682(8) 1 calc R U P A 1
H21C H 0.824975 0.416925 0.886971 0.102 Uiso 0.682(8) 1 calc R U P A 1
C19A C 0.9606(15) 0.4459(11) 0.5979(15) 0.062(5) Uani 0.318(8) 1 d D . P A 2
H19D H 1.029693 0.485242 0.641833 0.093 Uiso 0.318(8) 1 calc R U P A 2
H19E H 0.895474 0.479174 0.534351 0.093 Uiso 0.318(8) 1 calc R U P A 2
H19F H 0.996435 0.400491 0.547486 0.093 Uiso 0.318(8) 1 calc R U P A 2
C20A C 0.9969(15) 0.3605(9) 0.8152(18) 0.063(5) Uani 0.318(8) 1 d D . P A 2
H20D H 0.955276 0.334807 0.885002 0.094 Uiso 0.318(8) 1 calc R U P A 2
H20E H 1.060375 0.403929 0.857934 0.094 Uiso 0.318(8) 1 calc R U P A 2
H20F H 1.040217 0.314573 0.773213 0.094 Uiso 0.318(8) 1 calc R U P A 2
C21A C 0.8311(13) 0.4773(9) 0.7733(16) 0.053(4) Uani 0.318(8) 1 d D . P A 2
H21D H 0.794009 0.453395 0.847810 0.080 Uiso 0.318(8) 1 calc R U P A 2
H21E H 0.762567 0.502932 0.703544 0.080 Uiso 0.318(8) 1 calc R U P A 2
H21F H 0.894372 0.522409 0.809778 0.080 Uiso 0.318(8) 1 calc R U P A 2


_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
O8 C8 1.229(4) . ?
O14 C14 1.221(5) . ?
N1 C1 1.394(4) . ?
N1 C2 1.415(5) . ?
N1 C17 1.416(4) . ?
C1 C9 1.410(5) . ?
C1 C13 1.411(5) . ?
C2 C3 1.404(5) . ?
C2 C7 1.406(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.371(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.406(5) . ?
C7 C8 1.466(5) . ?
C8 C9 1.469(5) . ?
C9 C10 1.390(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(5) . ?
C11 C12 1.391(5) . ?
C11 C18 1.529(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.396(5) . ?
C13 C14 1.467(5) . ?
C14 C15 1.476(5) . ?
C15 C16 1.386(5) . ?
C15 C17 1.410(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(5) 3_656 ?
C18 C19 1.504(7) . ?
C18 C20 1.544(7) . ?
C18 C21 1.554(9) . ?
C18 C19A 1.540(12) . ?
C18 C20A 1.486(12) . ?
C18 C21A 1.550(12) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 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
C1 N1 C2 118.8(3) . . ?
C1 N1 C17 118.7(3) . . ?
C2 N1 C17 122.3(3) . . ?
N1 C1 C9 121.2(3) . . ?
N1 C1 C13 120.8(3) . . ?
C9 C1 C13 118.0(3) . . ?
C3 C2 N1 121.4(3) . . ?
C3 C2 C7 118.9(3) . . ?
C7 C2 N1 119.7(3) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.2(4) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.2(4) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 121.0(3) . . ?
C7 C6 H6 119.5 . . ?
C2 C7 C8 121.2(3) . . ?
C6 C7 C2 119.2(3) . . ?
C6 C7 C8 119.4(3) . . ?
O8 C8 C7 122.4(3) . . ?
O8 C8 C9 122.5(3) . . ?
C7 C8 C9 115.0(3) . . ?
C1 C9 C8 120.4(3) . . ?
C10 C9 C1 119.9(3) . . ?
C10 C9 C8 119.6(3) . . ?
C9 C10 H10 118.5 . . ?
C9 C10 C11 122.9(3) . . ?
C11 C10 H10 118.5 . . ?
C10 C11 C18 122.4(3) . . ?
C12 C11 C10 116.5(3) . . ?
C12 C11 C18 121.1(3) . . ?
C11 C12 H12 118.7 . . ?
C11 C12 C13 122.6(3) . . ?
C13 C12 H12 118.7 . . ?
C1 C13 C14 120.9(3) . . ?
C12 C13 C1 119.9(3) . . ?
C12 C13 C14 119.2(3) . . ?
O14 C14 C13 123.0(3) . . ?
O14 C14 C15 122.3(3) . . ?
C13 C14 C15 114.5(3) . . ?
C16 C15 C14 117.4(3) . . ?
C16 C15 C17 121.3(3) . . ?
C17 C15 C14 121.1(3) . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.5(3) . 3_656 ?
C17 C16 H16 119.2 3_656 . ?
C15 C17 N1 119.9(3) . . ?
C16 C17 N1 122.9(3) 3_656 . ?
C16 C17 C15 117.1(3) 3_656 . ?
C11 C18 C20 108.2(4) . . ?
C11 C18 C21 109.3(4) . . ?
C11 C18 C19A 105.3(6) . . ?
C11 C18 C21A 108.4(6) . . ?
C19 C18 C11 113.5(4) . . ?
C19 C18 C20 109.3(4) . . ?
C19 C18 C21 108.1(5) . . ?
C20 C18 C21 108.3(5) . . ?
C19A C18 C21A 106.8(10) . . ?
C20A C18 C11 115.2(6) . . ?
C20A C18 C19A 110.9(11) . . ?
C20A C18 C21A 109.8(10) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C19A H19D 109.5 . . ?
C18 C19A H19E 109.5 . . ?
C18 C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C18 C20A H20D 109.5 . . ?
C18 C20A H20E 109.5 . . ?
C18 C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C18 C21A H21D 109.5 . . ?
C18 C21A H21E 109.5 . . ?
C18 C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 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
O8 C8 C9 C1 170.3(3) . . . . ?
O8 C8 C9 C10 -7.3(5) . . . . ?
O14 C14 C15 C16 12.2(6) . . . . ?
O14 C14 C15 C17 -173.2(4) . . . . ?
N1 C1 C9 C8 4.2(5) . . . . ?
N1 C1 C9 C10 -178.2(3) . . . . ?
N1 C1 C13 C12 177.5(3) . . . . ?
N1 C1 C13 C14 -1.8(5) . . . . ?
N1 C2 C3 C4 174.0(3) . . . . ?
N1 C2 C7 C6 -173.1(3) . . . . ?
N1 C2 C7 C8 11.9(5) . . . . ?
C1 N1 C2 C3 156.2(3) . . . . ?
C1 N1 C2 C7 -21.4(5) . . . . ?
C1 N1 C17 C15 -20.6(4) . . . . ?
C1 N1 C17 C16 156.6(3) . . . 3_656 ?
C1 C9 C10 C11 0.8(5) . . . . ?
C1 C13 C14 O14 171.5(4) . . . . ?
C1 C13 C14 C15 -12.8(5) . . . . ?
C2 N1 C1 C9 13.4(5) . . . . ?
C2 N1 C1 C13 -166.7(3) . . . . ?
C2 N1 C17 C15 165.3(3) . . . . ?
C2 N1 C17 C16 -17.5(5) . . . 3_656 ?
C2 C3 C4 C5 1.7(5) . . . . ?
C2 C7 C8 O8 -178.3(3) . . . . ?
C2 C7 C8 C9 5.1(5) . . . . ?
C3 C2 C7 C6 9.3(5) . . . . ?
C3 C2 C7 C8 -165.8(3) . . . . ?
C3 C4 C5 C6 4.1(6) . . . . ?
C4 C5 C6 C7 -3.0(6) . . . . ?
C5 C6 C7 C2 -3.7(5) . . . . ?
C5 C6 C7 C8 171.5(3) . . . . ?
C6 C7 C8 O8 6.6(5) . . . . ?
C6 C7 C8 C9 -169.9(3) . . . . ?
C7 C2 C3 C4 -8.4(5) . . . . ?
C7 C8 C9 C1 -13.1(5) . . . . ?
C7 C8 C9 C10 169.3(3) . . . . ?
C8 C9 C10 C11 178.5(3) . . . . ?
C9 C1 C13 C12 -2.6(5) . . . . ?
C9 C1 C13 C14 178.1(3) . . . . ?
C9 C10 C11 C12 -2.8(5) . . . . ?
C9 C10 C11 C18 175.4(3) . . . . ?
C10 C11 C12 C13 2.1(6) . . . . ?
C10 C11 C18 C19 3.6(6) . . . . ?
C10 C11 C18 C20 -117.9(5) . . . . ?
C10 C11 C18 C21 124.4(5) . . . . ?
C10 C11 C18 C19A -58.9(8) . . . . ?
C10 C11 C18 C20A 178.6(10) . . . . ?
C10 C11 C18 C21A 55.1(8) . . . . ?
C11 C12 C13 C1 0.6(6) . . . . ?
C11 C12 C13 C14 179.9(4) . . . . ?
C12 C11 C18 C19 -178.4(5) . . . . ?
C12 C11 C18 C20 60.2(5) . . . . ?
C12 C11 C18 C21 -57.6(6) . . . . ?
C12 C11 C18 C19A 119.1(8) . . . . ?
C12 C11 C18 C20A -3.4(11) . . . . ?
C12 C11 C18 C21A -126.8(8) . . . . ?
C12 C13 C14 O14 -7.9(6) . . . . ?
C12 C13 C14 C15 167.9(3) . . . . ?
C13 C1 C9 C8 -175.7(3) . . . . ?
C13 C1 C9 C10 1.9(5) . . . . ?
C13 C14 C15 C16 -163.5(3) . . . . ?
C13 C14 C15 C17 11.0(5) . . . . ?
C14 C15 C16 C17 172.2(3) . . . 3_656 ?
C14 C15 C17 N1 5.2(5) . . . . ?
C14 C15 C17 C16 -172.1(3) . . . 3_656 ?
C16 C15 C17 N1 179.6(3) . . . . ?
C16 C15 C17 C16 2.2(5) . . . 3_656 ?
C17 N1 C1 C9 -161.0(3) . . . . ?
C17 N1 C1 C13 18.9(5) . . . . ?
C17 N1 C2 C3 -29.6(5) . . . . ?
C17 N1 C2 C7 152.8(3) . . . . ?
C17 C15 C16 C17 -2.3(6) . . . 3_656 ?
C18 C11 C12 C13 -176.1(3) . . . . ?

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.665(7)
2 0.335(7)

_exptl_crystal_recrystallization_method Sublimation
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_Sym-DiDiKTa-MeOH
_database_code_depnum_ccdc_archive 'CCDC 2225503'
loop_
_audit_author_name
_audit_author_address
'David Cordes'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2022-12-09 deposited with the CCDC.	2023-05-02 downloaded from the CCDC.
;
_audit_creation_date             2022-03-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H32 N2 O4, C H4 O'
_chemical_formula_sum            'C43 H36 N2 O5'
_chemical_formula_weight         660.74
_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 0.0181 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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        P-1
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.7000(4)
_cell_length_b                   13.4077(10)
_cell_length_c                   15.6654(7)
_cell_angle_alpha                83.189(5)
_cell_angle_beta                 89.665(4)
_cell_angle_gamma                81.607(5)
_cell_volume                     1588.56(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4171
_cell_measurement_temperature    173
_cell_measurement_theta_max      67.8610
_cell_measurement_theta_min      6.2710
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.863
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.0898
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16750
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.661
_diffrn_reflns_theta_min         2.841
_diffrn_ambient_temperature      173
_diffrn_detector                 'hybrid photon counting detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ      0.00 200.00   0.50   10.00   0.00 -30.00   0.00    --   400
  2  ω    -72.00   1.00   0.50   10.00    --  -30.00 -72.00 -90.00  146
  3  ω   -113.00 -71.00   0.50   10.00    --  -30.00 180.00 -45.00   84
  4  φ      0.00 200.00   0.50   10.00   0.00 -67.00   0.00    --   400
  5  ω    -85.00 -13.00   0.50   10.00    --  -67.00  72.00  90.00  144
  6  ω   -133.00 -93.00   0.50   10.00    --  -67.00 180.00   0.00   80
  7  ω    -85.00 -12.00   0.50   10.00    --  -67.00  72.00 -90.00  146
  8  ω   -126.00 -86.00   0.50   10.00    --  -67.00 180.00-180.00   80
  9  φ      0.00 200.00   0.50   10.00 -25.00-110.00   0.00    --   400
 10  ω   -128.00 -20.00   0.50   10.00    -- -110.00  72.00-135.00  216
 11  ω   -128.00 -20.00   0.50   10.00    -- -110.00  72.00  45.00  216
 12  ω   -115.00 -20.00   0.50   10.00    -- -110.00  72.00 -45.00  190
 13  ω   -113.00 -23.00   0.50   10.00    -- -110.00  72.00 135.00  180
 14  ω   -141.00 -46.00   0.50   10.00    -- -110.00 180.00 -90.00  190
 15  ω   -141.00 -46.00   0.50   10.00    -- -110.00 180.00-180.00  190
 16  ω   -141.00 -59.00   0.50   10.00    -- -110.00 180.00  90.00  164
 17  ω   -141.00 -55.00   0.50   10.00    -- -110.00 180.00   0.00  172
 18  ω   -141.00 -59.00   0.50   10.00    -- -110.00 180.00  45.00  164
 19  ω   -141.00 -78.00   0.50   10.00    -- -110.00 180.00 -45.00  126
 20  ω   -140.00 -77.00   0.50   10.00    -- -110.00 180.00-135.00  126
 21  ω   -140.00 -56.00   0.50   10.00    -- -110.00 180.00 135.00  168
;
_diffrn_measurement_device       'AFC12: Kappa 4 circle'
_diffrn_measurement_device_type  'Rigaku XtaLAB P100K'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support Loop
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0581043000
_diffrn_orient_matrix_UB_12      0.1135388000
_diffrn_orient_matrix_UB_13      0.0073915000
_diffrn_orient_matrix_UB_21      -0.1741235000
_diffrn_orient_matrix_UB_22      -0.0246454000
_diffrn_orient_matrix_UB_23      0.0401924000
_diffrn_orient_matrix_UB_31      0.0849177000
_diffrn_orient_matrix_UB_32      -0.0136063000
_diffrn_orient_matrix_UB_33      0.0902240000
_diffrn_radiation_monochromator  'Rigaku Osmic Confocal Optical System'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating Anode'
_diffrn_source_type              'Rigaku MM-007HF'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4002
_reflns_number_total             5677
_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 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       
'CrystalClear-SM Expert 2.1 b45 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         5677
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0657
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0994P)²+0.2278P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1683
_refine_ls_wR_factor_ref         0.1855
_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
 O61-H61
 0.98 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C12(H12), C16(H16), C33(H33),
 C34(H34), C35(H35), C36(H36), C40(H40), C42(H42), C46(H46)
3.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C49(H49A,H49B,
 H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C61(H61A,H61B,H61C)
;
_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
O8 O 0.5729(3) 0.45714(15) 0.27748(12) 0.0425(5) Uani 1 1 d . . . . .
O14 O 0.3980(3) -0.05144(16) 0.28239(12) 0.0449(5) Uani 1 1 d . . . . .
N1 N 0.4523(3) 0.19316(17) 0.40220(13) 0.0333(5) Uani 1 1 d . . . . .
C1 C 0.4893(3) 0.1974(2) 0.31449(16) 0.0326(6) Uani 1 1 d . . . . .
C2 C 0.3886(3) 0.2842(2) 0.43566(16) 0.0333(6) Uani 1 1 d . . . . .
C3 C 0.2780(4) 0.2850(2) 0.50700(17) 0.0378(6) Uani 1 1 d . . . . .
H3 H 0.247871 0.223041 0.534769 0.045 Uiso 1 1 calc R U . . .
C4 C 0.2133(4) 0.3751(2) 0.53681(18) 0.0440(7) Uani 1 1 d . . . . .
H4 H 0.137280 0.374879 0.584810 0.053 Uiso 1 1 calc R U . . .
C5 C 0.2568(4) 0.4670(2) 0.49803(18) 0.0438(7) Uani 1 1 d . . . . .
H5 H 0.215152 0.528772 0.520524 0.053 Uiso 1 1 calc R U . . .
C6 C 0.3608(4) 0.4666(2) 0.42689(18) 0.0392(6) Uani 1 1 d . . . . .
H6 H 0.389396 0.529134 0.399482 0.047 Uiso 1 1 calc R U . . .
C7 C 0.4253(3) 0.3773(2) 0.39385(16) 0.0352(6) Uani 1 1 d . . . . .
C8 C 0.5188(3) 0.3802(2) 0.31118(17) 0.0359(6) Uani 1 1 d . . . . .
C9 C 0.5250(3) 0.2884(2) 0.26819(17) 0.0339(6) Uani 1 1 d . . . . .
C10 C 0.5575(3) 0.2904(2) 0.18006(17) 0.0347(6) Uani 1 1 d . . . . .
H10 H 0.584533 0.351675 0.149482 0.042 Uiso 1 1 calc R U . . .
C11 C 0.5524(3) 0.2079(2) 0.13495(17) 0.0342(6) Uani 1 1 d . . . . .
C12 C 0.5176(3) 0.1187(2) 0.18252(16) 0.0338(6) Uani 1 1 d . . . . .
H12 H 0.514606 0.060393 0.153847 0.041 Uiso 1 1 calc R U . . .
C13 C 0.4868(3) 0.1118(2) 0.27080(16) 0.0323(6) Uani 1 1 d . . . . .
C14 C 0.4423(3) 0.0179(2) 0.31762(17) 0.0333(6) Uani 1 1 d . . . . .
C15 C 0.4671(3) 0.0093(2) 0.41244(16) 0.0336(6) Uani 1 1 d . . . . .
C16 C 0.4890(3) -0.0863(2) 0.45989(16) 0.0334(6) Uani 1 1 d . . . . .
H16 H 0.479270 -0.144623 0.432236 0.040 Uiso 1 1 calc R U . . .
C17 C 0.4748(3) 0.0968(2) 0.45237(16) 0.0329(6) Uani 1 1 d . . . . .
C18 C 0.5757(3) 0.2174(2) 0.03663(16) 0.0345(6) Uani 1 1 d . . . . .
C19 C 0.7490(4) 0.2567(3) 0.01186(18) 0.0425(7) Uani 1 1 d . . . . .
H19A H 0.752189 0.321102 0.035082 0.064 Uiso 1 1 calc R U . . .
H19B H 0.757696 0.267164 -0.050913 0.064 Uiso 1 1 calc R U . . .
H19C H 0.847779 0.206727 0.035603 0.064 Uiso 1 1 calc R U . . .
C20 C 0.4245(4) 0.2946(2) -0.00589(17) 0.0423(7) Uani 1 1 d . . . . .
H20A H 0.312101 0.272250 0.010696 0.063 Uiso 1 1 calc R U . . .
H20B H 0.435828 0.299407 -0.068536 0.063 Uiso 1 1 calc R U . . .
H20C H 0.429133 0.361221 0.013050 0.063 Uiso 1 1 calc R U . . .
C21 C 0.5739(4) 0.1165(2) 0.00107(18) 0.0427(7) Uani 1 1 d . . . . .
H21A H 0.669464 0.066324 0.027730 0.064 Uiso 1 1 calc R U . . .
H21B H 0.589865 0.125752 -0.061337 0.064 Uiso 1 1 calc R U . . .
H21C H 0.461284 0.092472 0.013957 0.064 Uiso 1 1 calc R U . . .
O38 O 0.1517(3) 0.11407(15) 0.07781(11) 0.0405(5) Uani 1 1 d . . . . .
O44 O -0.1619(3) 0.27340(15) 0.47680(12) 0.0421(5) Uani 1 1 d . . . . .
N31 N -0.0221(3) 0.05548(16) 0.32111(13) 0.0311(5) Uani 1 1 d . . . . .
C31 C -0.0057(3) 0.1552(2) 0.29025(16) 0.0307(6) Uani 1 1 d . . . . .
C32 C -0.0484(3) -0.0131(2) 0.26164(16) 0.0320(6) Uani 1 1 d . . . . .
C33 C -0.1426(3) -0.0937(2) 0.28320(17) 0.0351(6) Uani 1 1 d . . . . .
H33 H -0.188267 -0.104397 0.339481 0.042 Uiso 1 1 calc R U . . .
C34 C -0.1703(4) -0.1581(2) 0.22379(18) 0.0405(7) Uani 1 1 d . . . . .
H34 H -0.236488 -0.211958 0.238913 0.049 Uiso 1 1 calc R U . . .
C35 C -0.1011(4) -0.1441(2) 0.14167(18) 0.0408(7) Uani 1 1 d . . . . .
H35 H -0.114801 -0.190271 0.101488 0.049 Uiso 1 1 calc R U . . .
C36 C -0.0130(4) -0.0631(2) 0.11916(17) 0.0382(6) Uani 1 1 d . . . . .
H36 H 0.032469 -0.053325 0.062768 0.046 Uiso 1 1 calc R U . . .
C37 C 0.0114(3) 0.0052(2) 0.17722(16) 0.0333(6) Uani 1 1 d . . . . .
C38 C 0.0815(3) 0.0999(2) 0.14790(16) 0.0333(6) Uani 1 1 d . . . . .
C39 C 0.0453(3) 0.1804(2) 0.20498(16) 0.0327(6) Uani 1 1 d . . . . .
C40 C 0.0551(3) 0.2813(2) 0.17510(16) 0.0335(6) Uani 1 1 d . . . . .
H40 H 0.090577 0.297083 0.117491 0.040 Uiso 1 1 calc R U . . .
C41 C 0.0154(3) 0.3603(2) 0.22556(16) 0.0332(6) Uani 1 1 d . . . . .
C42 C -0.0306(3) 0.3332(2) 0.30996(16) 0.0319(6) Uani 1 1 d . . . . .
H42 H -0.056032 0.384942 0.346617 0.038 Uiso 1 1 calc R U . . .
C43 C -0.0410(3) 0.2331(2) 0.34310(16) 0.0314(6) Uani 1 1 d . . . . .
C44 C -0.0956(3) 0.2090(2) 0.43247(16) 0.0323(6) Uani 1 1 d . . . . .
C45 C -0.0518(3) 0.1005(2) 0.46645(16) 0.0302(6) Uani 1 1 d . . . . .
C46 C -0.0419(3) 0.0738(2) 0.55502(16) 0.0324(6) Uani 1 1 d . . . . .
H46 H -0.072481 0.124344 0.592332 0.039 Uiso 1 1 calc R U . . .
C47 C -0.0123(3) 0.0261(2) 0.41062(15) 0.0309(6) Uani 1 1 d . . . . .
C48 C 0.0158(3) 0.4716(2) 0.18747(16) 0.0352(6) Uani 1 1 d . . . . .
C49 C -0.1261(4) 0.5003(2) 0.11690(18) 0.0422(7) Uani 1 1 d . . . . .
H49A H -0.101897 0.455423 0.071877 0.063 Uiso 1 1 calc R U . . .
H49B H -0.125657 0.570853 0.092038 0.063 Uiso 1 1 calc R U . . .
H49C H -0.241267 0.492911 0.141732 0.063 Uiso 1 1 calc R U . . .
C50 C 0.1930(4) 0.4856(2) 0.14603(19) 0.0429(7) Uani 1 1 d . . . . .
H50A H 0.285608 0.471234 0.190283 0.064 Uiso 1 1 calc R U . . .
H50B H 0.187923 0.555679 0.118836 0.064 Uiso 1 1 calc R U . . .
H50C H 0.218568 0.438853 0.102507 0.064 Uiso 1 1 calc R U . . .
C51 C -0.0223(4) 0.5445(2) 0.25477(18) 0.0426(7) Uani 1 1 d . . . . .
H51A H -0.135746 0.536313 0.281292 0.064 Uiso 1 1 calc R U . . .
H51B H -0.026124 0.614388 0.227399 0.064 Uiso 1 1 calc R U . . .
H51C H 0.070336 0.529685 0.299006 0.064 Uiso 1 1 calc R U . . .
O61 O 0.5322(5) 0.6763(3) 0.2617(3) 0.1203(15) Uani 1 1 d D . . . .
H61 H 0.546(10) 0.6012(17) 0.274(5) 0.19(3) Uiso 1 1 d D . . . .
C61 C 0.3572(6) 0.7151(3) 0.2630(3) 0.0782(12) Uani 1 1 d . . . . .
H61A H 0.289516 0.674669 0.231392 0.117 Uiso 1 1 calc R U . . .
H61B H 0.339724 0.785621 0.235968 0.117 Uiso 1 1 calc R U . . .
H61C H 0.317556 0.712719 0.322687 0.117 Uiso 1 1 calc R U . . .


_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
O8 C8 1.229(3) . ?
O14 C14 1.226(3) . ?
N1 C1 1.398(3) . ?
N1 C2 1.407(3) . ?
N1 C17 1.418(3) . ?
C1 C9 1.406(4) . ?
C1 C13 1.407(4) . ?
C2 C3 1.401(4) . ?
C2 C7 1.405(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.372(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.393(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.368(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(4) . ?
C7 C8 1.477(4) . ?
C8 C9 1.467(4) . ?
C9 C10 1.399(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(4) . ?
C11 C12 1.392(4) . ?
C11 C18 1.542(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.396(4) . ?
C13 C14 1.464(4) . ?
C14 C15 1.488(4) . ?
C15 C16 1.392(4) . ?
C15 C17 1.402(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(4) 2_656 ?
C18 C19 1.536(4) . ?
C18 C20 1.537(4) . ?
C18 C21 1.526(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O38 C38 1.228(3) . ?
O44 C44 1.224(3) . ?
N31 C31 1.391(3) . ?
N31 C32 1.419(3) . ?
N31 C47 1.410(3) . ?
C31 C39 1.406(4) . ?
C31 C43 1.403(4) . ?
C32 C33 1.396(4) . ?
C32 C37 1.403(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.380(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.392(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.373(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.397(4) . ?
C37 C38 1.475(4) . ?
C38 C39 1.477(4) . ?
C39 C40 1.390(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.394(4) . ?
C41 C42 1.387(4) . ?
C41 C48 1.540(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.394(4) . ?
C43 C44 1.472(4) . ?
C44 C45 1.479(4) . ?
C45 C46 1.391(4) . ?
C45 C47 1.403(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.388(4) 2_556 ?
C48 C49 1.534(3) . ?
C48 C50 1.534(4) . ?
C48 C51 1.520(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
O61 H61 0.99(2) . ?
O61 C61 1.372(6) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 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
C1 N1 C2 118.4(2) . . ?
C1 N1 C17 118.3(2) . . ?
C2 N1 C17 123.3(2) . . ?
N1 C1 C9 120.2(2) . . ?
N1 C1 C13 120.7(2) . . ?
C9 C1 C13 119.0(2) . . ?
C3 C2 N1 121.2(2) . . ?
C3 C2 C7 118.7(3) . . ?
C7 C2 N1 120.0(2) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.3(3) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 120.7 . . ?
C6 C5 C4 118.7(3) . . ?
C6 C5 H5 120.7 . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.6(3) . . ?
C7 C6 H6 119.2 . . ?
C2 C7 C8 119.9(2) . . ?
C6 C7 C2 119.6(3) . . ?
C6 C7 C8 120.3(3) . . ?
O8 C8 C7 122.3(3) . . ?
O8 C8 C9 122.5(3) . . ?
C9 C8 C7 114.9(2) . . ?
C1 C9 C8 120.1(2) . . ?
C10 C9 C1 118.7(3) . . ?
C10 C9 C8 121.1(2) . . ?
C9 C10 H10 118.2 . . ?
C11 C10 C9 123.6(3) . . ?
C11 C10 H10 118.2 . . ?
C10 C11 C12 116.5(2) . . ?
C10 C11 C18 121.0(2) . . ?
C12 C11 C18 122.4(2) . . ?
C11 C12 H12 118.8 . . ?
C11 C12 C13 122.5(3) . . ?
C13 C12 H12 118.8 . . ?
C1 C13 C14 119.5(2) . . ?
C12 C13 C1 119.8(2) . . ?
C12 C13 C14 120.7(2) . . ?
O14 C14 C13 123.6(2) . . ?
O14 C14 C15 121.7(2) . . ?
C13 C14 C15 114.6(2) . . ?
C16 C15 C14 119.2(2) . . ?
C16 C15 C17 120.9(2) . . ?
C17 C15 C14 119.8(2) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(2) 2_656 . ?
C17 C16 H16 119.9 2_656 . ?
C15 C17 N1 119.5(2) . . ?
C16 C17 N1 121.6(2) 2_656 . ?
C16 C17 C15 118.8(2) 2_656 . ?
C19 C18 C11 110.5(2) . . ?
C19 C18 C20 108.0(2) . . ?
C20 C18 C11 108.9(2) . . ?
C21 C18 C11 112.1(2) . . ?
C21 C18 C19 108.8(2) . . ?
C21 C18 C20 108.5(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C31 N31 C32 119.0(2) . . ?
C31 N31 C47 118.7(2) . . ?
C47 N31 C32 122.3(2) . . ?
N31 C31 C39 120.6(2) . . ?
N31 C31 C43 120.9(2) . . ?
C43 C31 C39 118.5(2) . . ?
C33 C32 N31 121.7(2) . . ?
C33 C32 C37 119.3(2) . . ?
C37 C32 N31 118.8(2) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.8(3) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 119.9(3) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.5(3) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 119.2 . . ?
C35 C36 C37 121.6(3) . . ?
C37 C36 H36 119.2 . . ?
C32 C37 C38 120.6(2) . . ?
C36 C37 C32 118.6(3) . . ?
C36 C37 C38 120.4(2) . . ?
O38 C38 C37 122.5(3) . . ?
O38 C38 C39 122.2(3) . . ?
C37 C38 C39 115.1(2) . . ?
C31 C39 C38 119.5(2) . . ?
C40 C39 C31 119.4(2) . . ?
C40 C39 C38 121.1(2) . . ?
C39 C40 H40 118.4 . . ?
C39 C40 C41 123.2(2) . . ?
C41 C40 H40 118.4 . . ?
C40 C41 C48 121.1(2) . . ?
C42 C41 C40 116.4(2) . . ?
C42 C41 C48 122.5(2) . . ?
C41 C42 H42 118.7 . . ?
C41 C42 C43 122.6(3) . . ?
C43 C42 H42 118.7 . . ?
C31 C43 C44 119.7(2) . . ?
C42 C43 C31 120.0(2) . . ?
C42 C43 C44 120.3(2) . . ?
O44 C44 C43 123.3(2) . . ?
O44 C44 C45 122.5(2) . . ?
C43 C44 C45 114.0(2) . . ?
C46 C45 C44 118.9(2) . . ?
C46 C45 C47 120.3(2) . . ?
C47 C45 C44 120.8(2) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.6(2) 2_556 . ?
C47 C46 H46 119.7 2_556 . ?
C45 C47 N31 119.1(2) . . ?
C46 C47 N31 121.8(2) 2_556 . ?
C46 C47 C45 119.1(2) 2_556 . ?
C49 C48 C41 109.1(2) . . ?
C50 C48 C41 110.7(2) . . ?
C50 C48 C49 107.6(2) . . ?
C51 C48 C41 112.2(2) . . ?
C51 C48 C49 108.1(2) . . ?
C51 C48 C50 109.0(2) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C61 O61 H61 109(5) . . ?
O61 C61 H61A 109.5 . . ?
O61 C61 H61B 109.5 . . ?
O61 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 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
O8 C8 C9 C1 169.3(2) . . . . ?
O8 C8 C9 C10 -14.0(4) . . . . ?
O14 C14 C15 C16 18.1(4) . . . . ?
O14 C14 C15 C17 -164.3(3) . . . . ?
N1 C1 C9 C8 -1.8(3) . . . . ?
N1 C1 C9 C10 -178.6(2) . . . . ?
N1 C1 C13 C12 177.6(2) . . . . ?
N1 C1 C13 C14 1.0(3) . . . . ?
N1 C2 C3 C4 -178.0(2) . . . . ?
N1 C2 C7 C6 179.5(2) . . . . ?
N1 C2 C7 C8 4.8(3) . . . . ?
C1 N1 C2 C3 150.9(2) . . . . ?
C1 N1 C2 C7 -24.6(3) . . . . ?
C1 N1 C17 C15 -24.0(3) . . . . ?
C1 N1 C17 C16 153.6(2) . . . 2_656 ?
C1 C9 C10 C11 1.6(4) . . . . ?
C1 C13 C14 O14 162.7(3) . . . . ?
C1 C13 C14 C15 -21.5(3) . . . . ?
C2 N1 C1 C9 23.1(3) . . . . ?
C2 N1 C1 C13 -155.3(2) . . . . ?
C2 N1 C17 C15 153.6(2) . . . . ?
C2 N1 C17 C16 -28.8(4) . . . 2_656 ?
C2 C3 C4 C5 -0.7(4) . . . . ?
C2 C7 C8 O8 -170.8(2) . . . . ?
C2 C7 C8 C9 15.5(3) . . . . ?
C3 C2 C7 C6 3.9(3) . . . . ?
C3 C2 C7 C8 -170.8(2) . . . . ?
C3 C4 C5 C6 2.5(4) . . . . ?
C4 C5 C6 C7 -1.1(4) . . . . ?
C5 C6 C7 C2 -2.2(4) . . . . ?
C5 C6 C7 C8 172.5(2) . . . . ?
C6 C7 C8 O8 14.6(4) . . . . ?
C6 C7 C8 C9 -159.2(2) . . . . ?
C7 C2 C3 C4 -2.5(4) . . . . ?
C7 C8 C9 C1 -17.0(3) . . . . ?
C7 C8 C9 C10 159.7(2) . . . . ?
C8 C9 C10 C11 -175.2(2) . . . . ?
C9 C1 C13 C12 -0.8(3) . . . . ?
C9 C1 C13 C14 -177.4(2) . . . . ?
C9 C10 C11 C12 -1.8(4) . . . . ?
C9 C10 C11 C18 175.3(2) . . . . ?
C10 C11 C12 C13 0.8(4) . . . . ?
C10 C11 C18 C19 55.8(3) . . . . ?
C10 C11 C18 C20 -62.6(3) . . . . ?
C10 C11 C18 C21 177.4(2) . . . . ?
C11 C12 C13 C1 0.5(4) . . . . ?
C11 C12 C13 C14 177.0(2) . . . . ?
C12 C11 C18 C19 -127.2(3) . . . . ?
C12 C11 C18 C20 114.4(3) . . . . ?
C12 C11 C18 C21 -5.6(3) . . . . ?
C12 C13 C14 O14 -13.9(4) . . . . ?
C12 C13 C14 C15 162.0(2) . . . . ?
C13 C1 C9 C8 176.6(2) . . . . ?
C13 C1 C9 C10 -0.2(3) . . . . ?
C13 C14 C15 C16 -157.8(2) . . . . ?
C13 C14 C15 C17 19.8(3) . . . . ?
C14 C15 C16 C17 175.3(2) . . . 2_656 ?
C14 C15 C17 N1 2.3(4) . . . . ?
C14 C15 C17 C16 -175.3(2) . . . 2_656 ?
C16 C15 C17 N1 179.9(2) . . . . ?
C16 C15 C17 C16 2.2(4) . . . 2_656 ?
C17 N1 C1 C9 -159.2(2) . . . . ?
C17 N1 C1 C13 22.5(3) . . . . ?
C17 N1 C2 C3 -26.7(3) . . . . ?
C17 N1 C2 C7 157.8(2) . . . . ?
C17 C15 C16 C17 -2.3(4) . . . 2_656 ?
C18 C11 C12 C13 -176.3(2) . . . . ?
O38 C38 C39 C31 -168.6(2) . . . . ?
O38 C38 C39 C40 13.5(4) . . . . ?
O44 C44 C45 C46 -17.1(4) . . . . ?
O44 C44 C45 C47 166.0(2) . . . . ?
N31 C31 C39 C38 0.0(3) . . . . ?
N31 C31 C39 C40 177.9(2) . . . . ?
N31 C31 C43 C42 -177.4(2) . . . . ?
N31 C31 C43 C44 0.2(3) . . . . ?
N31 C32 C33 C34 178.4(2) . . . . ?
N31 C32 C37 C36 179.3(2) . . . . ?
N31 C32 C37 C38 -7.0(3) . . . . ?
C31 N31 C32 C33 -149.9(2) . . . . ?
C31 N31 C32 C37 25.5(3) . . . . ?
C31 N31 C47 C45 23.5(3) . . . . ?
C31 N31 C47 C46 -153.9(2) . . . 2_556 ?
C31 C39 C40 C41 -0.5(4) . . . . ?
C31 C43 C44 O44 -164.8(2) . . . . ?
C31 C43 C44 C45 19.4(3) . . . . ?
C32 N31 C31 C39 -22.0(3) . . . . ?
C32 N31 C31 C43 157.4(2) . . . . ?
C32 N31 C47 C45 -156.3(2) . . . . ?
C32 N31 C47 C46 26.2(4) . . . 2_556 ?
C32 C33 C34 C35 1.2(4) . . . . ?
C32 C37 C38 O38 172.2(2) . . . . ?
C32 C37 C38 C39 -13.8(3) . . . . ?
C33 C32 C37 C36 -5.2(4) . . . . ?
C33 C32 C37 C38 168.5(2) . . . . ?
C33 C34 C35 C36 -3.2(4) . . . . ?
C34 C35 C36 C37 0.9(4) . . . . ?
C35 C36 C37 C32 3.3(4) . . . . ?
C35 C36 C37 C38 -170.4(2) . . . . ?
C36 C37 C38 O38 -14.2(4) . . . . ?
C36 C37 C38 C39 159.8(2) . . . . ?
C37 C32 C33 C34 3.1(4) . . . . ?
C37 C38 C39 C31 17.3(3) . . . . ?
C37 C38 C39 C40 -160.5(2) . . . . ?
C38 C39 C40 C41 177.4(2) . . . . ?
C39 C31 C43 C42 2.0(3) . . . . ?
C39 C31 C43 C44 179.6(2) . . . . ?
C39 C40 C41 C42 1.9(4) . . . . ?
C39 C40 C41 C48 -175.7(2) . . . . ?
C40 C41 C42 C43 -1.3(4) . . . . ?
C40 C41 C48 C49 63.0(3) . . . . ?
C40 C41 C48 C50 -55.3(3) . . . . ?
C40 C41 C48 C51 -177.2(2) . . . . ?
C41 C42 C43 C31 -0.6(4) . . . . ?
C41 C42 C43 C44 -178.2(2) . . . . ?
C42 C41 C48 C49 -114.4(3) . . . . ?
C42 C41 C48 C50 127.3(3) . . . . ?
C42 C41 C48 C51 5.4(3) . . . . ?
C42 C43 C44 O44 12.8(4) . . . . ?
C42 C43 C44 C45 -163.1(2) . . . . ?
C43 C31 C39 C38 -179.4(2) . . . . ?
C43 C31 C39 C40 -1.5(3) . . . . ?
C43 C44 C45 C46 158.8(2) . . . . ?
C43 C44 C45 C47 -18.1(3) . . . . ?
C44 C45 C46 C47 -174.9(2) . . . 2_556 ?
C44 C45 C47 N31 -2.6(3) . . . . ?
C44 C45 C47 C46 174.9(2) . . . 2_556 ?
C46 C45 C47 N31 -179.5(2) . . . . ?
C46 C45 C47 C46 -2.0(4) . . . 2_556 ?
C47 N31 C31 C39 158.1(2) . . . . ?
C47 N31 C31 C43 -22.4(3) . . . . ?
C47 N31 C32 C33 30.0(4) . . . . ?
C47 N31 C32 C37 -154.7(2) . . . . ?
C47 C45 C46 C47 2.0(4) . . . 2_556 ?
C48 C41 C42 C43 176.1(2) . . . . ?


#==END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane/methanol'
####################################################################### 
# 
# 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_Asym-DiDiKTa
_database_code_depnum_ccdc_archive 'CCDC 2225502'
loop_
_audit_author_name
_audit_author_address
'David Cordes'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2022-12-09 deposited with the CCDC.	2023-05-02 downloaded from the CCDC.
;
_audit_creation_date             2022-03-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H32 N2 O4'
_chemical_formula_sum            'C42 H32 N2 O4'
_chemical_formula_weight         628.69
_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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        P-1
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.4062(4)
_cell_length_b                   13.1648(7)
_cell_length_c                   15.9136(8)
_cell_angle_alpha                80.865(4)
_cell_angle_beta                 89.665(4)
_cell_angle_gamma                81.829(4)
_cell_volume                     1516.14(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4529
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.3880
_cell_measurement_theta_min      1.7300
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.1007
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15677
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_min         1.879
_diffrn_ambient_temperature      173
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00  60.00   1.00   40.00    --  -29.54  54.00   0.00  180
  2  ω   -120.00  60.00   1.00   40.00    --  -29.54  54.00 120.00  180
  3  ω   -120.00  60.00   1.00   40.00    --  -29.54  54.00 240.00  180
;
_diffrn_measurement_device       'Fixed χ 2 circle'
_diffrn_measurement_device_type  'Rigaku SCXMini'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support Loop
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0477501000
_diffrn_orient_matrix_UB_12      -0.0232826000
_diffrn_orient_matrix_UB_13      0.0383124000
_diffrn_orient_matrix_UB_21      0.0519611000
_diffrn_orient_matrix_UB_22      -0.0366250000
_diffrn_orient_matrix_UB_23      -0.0220500000
_diffrn_orient_matrix_UB_31      0.0662103000
_diffrn_orient_matrix_UB_32      0.0340096000
_diffrn_orient_matrix_UB_33      -0.0091967000
_diffrn_radiation_monochromator  'SHINE graphite Monochromator'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed Tube'
_diffrn_source_type              'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3645
_reflns_number_total             6944
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       
'CrystalClear-SM Expert 2.1 b45 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         6944
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1432
_refine_ls_R_factor_gt           0.0612
_refine_ls_restrained_S_all      0.992
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0577P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1436
_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.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C12(H12), C16(H16), C20(H20),
 C21(H21), C23(H23), C27(H27), C28(H28), C29(H29), C33(H33)
2.b Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C40(H40A,H40B,
 H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_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
O8 O 0.3016(3) 0.56095(14) 0.93689(11) 0.0446(5) Uani 1 1 d . . . . .
O14 O 0.0215(2) 0.26261(13) 0.63923(10) 0.0338(4) Uani 1 1 d . . . . .
O25 O 0.2067(3) 0.35543(13) 0.13002(11) 0.0444(5) Uani 1 1 d . . . . .
O31 O 0.4362(2) 0.69147(12) 0.40978(10) 0.0288(4) Uani 1 1 d . . . . .
N1 N 0.1825(2) 0.52875(14) 0.69254(11) 0.0231(4) Uani 1 1 d . . . . .
N18 N 0.2995(2) 0.41654(13) 0.36638(11) 0.0214(4) Uani 1 1 d . . . . .
C1 C 0.1747(3) 0.44599(17) 0.75888(14) 0.0235(5) Uani 1 1 d . . . . .
C2 C 0.1909(3) 0.62909(18) 0.71255(15) 0.0247(5) Uani 1 1 d . . . . .
C3 C 0.1435(3) 0.71855(18) 0.65251(16) 0.0299(6) Uani 1 1 d . . . . .
H3 H 0.098025 0.713040 0.597974 0.036 Uiso 1 1 calc R U . . .
C4 C 0.1626(3) 0.81426(19) 0.67205(17) 0.0357(6) Uani 1 1 d . . . . .
H4 H 0.134218 0.874343 0.630082 0.043 Uiso 1 1 calc R U . . .
C5 C 0.2222(4) 0.8245(2) 0.75176(17) 0.0404(7) Uani 1 1 d . . . . .
H5 H 0.240010 0.890780 0.763979 0.048 Uiso 1 1 calc R U . . .
C6 C 0.2556(3) 0.7386(2) 0.81296(17) 0.0361(6) Uani 1 1 d . . . . .
H6 H 0.291159 0.745923 0.868686 0.043 Uiso 1 1 calc R U . . .
C7 C 0.2381(3) 0.64020(18) 0.79490(15) 0.0272(6) Uani 1 1 d . . . . .
C8 C 0.2554(3) 0.55245(19) 0.86481(15) 0.0297(6) Uani 1 1 d . . . . .
C9 C 0.2083(3) 0.45493(18) 0.84348(15) 0.0261(5) Uani 1 1 d . . . . .
C10 C 0.2090(3) 0.36991(19) 0.90693(15) 0.0312(6) Uani 1 1 d . . . . .
H10 H 0.232405 0.377794 0.964004 0.037 Uiso 1 1 calc R U . . .
C11 C 0.1768(3) 0.27293(18) 0.89044(15) 0.0296(6) Uani 1 1 d . . . . .
C12 C 0.1341(3) 0.26717(19) 0.80757(15) 0.0295(6) Uani 1 1 d . . . . .
H12 H 0.104728 0.203395 0.794553 0.035 Uiso 1 1 calc R U . . .
C13 C 0.1320(3) 0.35109(18) 0.74182(14) 0.0242(5) Uani 1 1 d . . . . .
C14 C 0.0908(3) 0.33628(18) 0.65574(14) 0.0246(5) Uani 1 1 d . . . . .
C15 C 0.1522(3) 0.41357(17) 0.58937(14) 0.0223(5) Uani 1 1 d . . . . .
C16 C 0.1791(3) 0.38565(17) 0.50991(14) 0.0225(5) Uani 1 1 d . . . . .
H16 H 0.140374 0.323342 0.498569 0.027 Uiso 1 1 calc R U . . .
C17 C 0.2614(3) 0.44649(17) 0.44634(14) 0.0210(5) Uani 1 1 d . . . . .
C18 C 0.3155(3) 0.49326(17) 0.29695(14) 0.0208(5) Uani 1 1 d . . . . .
C19 C 0.3166(3) 0.31133(17) 0.35396(14) 0.0225(5) Uani 1 1 d . . . . .
C20 C 0.3747(3) 0.23032(17) 0.41977(14) 0.0256(5) Uani 1 1 d . . . . .
H20 H 0.410554 0.244662 0.473400 0.031 Uiso 1 1 calc R U . . .
C21 C 0.3797(3) 0.13023(18) 0.40639(15) 0.0301(6) Uani 1 1 d . . . . .
H21 H 0.419183 0.075819 0.451959 0.036 Uiso 1 1 calc R U . . .
C22 C 0.3299(3) 0.10363(18) 0.32948(15) 0.0297(6) Uani 1 1 d . . . . .
C23 C 0.2876(3) 0.18440(18) 0.26323(15) 0.0287(6) Uani 1 1 d . . . . .
H23 H 0.260526 0.169259 0.208655 0.034 Uiso 1 1 calc R U . . .
C24 C 0.2832(3) 0.28801(18) 0.27392(14) 0.0252(5) Uani 1 1 d . . . . .
C25 C 0.2536(3) 0.37055(18) 0.20001(15) 0.0282(6) Uani 1 1 d . . . . .
C26 C 0.2922(3) 0.47295(17) 0.21431(14) 0.0236(5) Uani 1 1 d . . . . .
C27 C 0.3049(3) 0.55079(18) 0.14572(15) 0.0276(6) Uani 1 1 d . . . . .
H27 H 0.286503 0.537819 0.089576 0.033 Uiso 1 1 calc R U . . .
C28 C 0.3440(3) 0.64675(18) 0.15789(15) 0.0304(6) Uani 1 1 d . . . . .
H28 H 0.353319 0.699422 0.110440 0.036 Uiso 1 1 calc R U . . .
C29 C 0.3693(3) 0.66562(18) 0.23891(14) 0.0262(6) Uani 1 1 d . . . . .
H29 H 0.397958 0.731564 0.246889 0.031 Uiso 1 1 calc R U . . .
C30 C 0.3541(3) 0.59086(17) 0.30961(14) 0.0226(5) Uani 1 1 d . . . . .
C31 C 0.3741(3) 0.61431(17) 0.39526(14) 0.0222(5) Uani 1 1 d . . . . .
C32 C 0.3047(3) 0.54122(17) 0.46330(14) 0.0216(5) Uani 1 1 d . . . . .
C33 C 0.2812(3) 0.56856(17) 0.54372(14) 0.0225(5) Uani 1 1 d . . . . .
H33 H 0.318343 0.631487 0.554555 0.027 Uiso 1 1 calc R U . . .
C34 C 0.2044(3) 0.50594(17) 0.60877(14) 0.0223(5) Uani 1 1 d . . . . .
C35 C 0.1903(4) 0.17904(19) 0.96125(15) 0.0346(6) Uani 1 1 d . . . . .
C36 C 0.0329(4) 0.1957(2) 1.02267(16) 0.0415(7) Uani 1 1 d . . . . .
H36A H 0.039230 0.259468 1.046292 0.062 Uiso 1 1 calc R U . . .
H36B H 0.042251 0.136372 1.068997 0.062 Uiso 1 1 calc R U . . .
H36C H -0.083540 0.201849 0.992027 0.062 Uiso 1 1 calc R U . . .
C37 C 0.3724(4) 0.1666(2) 1.00854(17) 0.0494(8) Uani 1 1 d . . . . .
H37A H 0.472221 0.155452 0.968843 0.074 Uiso 1 1 calc R U . . .
H37B H 0.380373 0.106683 1.054316 0.074 Uiso 1 1 calc R U . . .
H37C H 0.381677 0.229527 1.032886 0.074 Uiso 1 1 calc R U . . .
C38 C 0.1787(5) 0.0785(2) 0.92622(17) 0.0542(9) Uani 1 1 d . . . . .
H38A H 0.059597 0.083060 0.898304 0.081 Uiso 1 1 calc R U . . .
H38B H 0.193715 0.019670 0.973054 0.081 Uiso 1 1 calc R U . . .
H38C H 0.275486 0.068225 0.884843 0.081 Uiso 1 1 calc R U . . .
C39 C 0.3314(4) -0.01072(19) 0.32135(16) 0.0356(6) Uani 1 1 d . . . . .
C40 C 0.2218(4) -0.06323(19) 0.39394(19) 0.0479(8) Uani 1 1 d . . . . .
H40A H 0.277754 -0.059343 0.448788 0.072 Uiso 1 1 calc R U . . .
H40B H 0.221912 -0.136239 0.388144 0.072 Uiso 1 1 calc R U . . .
H40C H 0.096007 -0.027549 0.391138 0.072 Uiso 1 1 calc R U . . .
C41 C 0.5283(4) -0.06587(19) 0.32847(18) 0.0451(7) Uani 1 1 d . . . . .
H41A H 0.597130 -0.037591 0.279624 0.068 Uiso 1 1 calc R U . . .
H41B H 0.529027 -0.140493 0.329137 0.068 Uiso 1 1 calc R U . . .
H41C H 0.584734 -0.054849 0.381211 0.068 Uiso 1 1 calc R U . . .
C42 C 0.2457(5) -0.0229(2) 0.2377(2) 0.0681(11) Uani 1 1 d . . . . .
H42A H 0.125284 0.019536 0.230339 0.102 Uiso 1 1 calc R U . . .
H42B H 0.232826 -0.096044 0.238314 0.102 Uiso 1 1 calc R U . . .
H42C H 0.323829 0.000017 0.190622 0.102 Uiso 1 1 calc R U . . .


_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
O8 C8 1.225(3) . ?
O14 C14 1.224(3) . ?
O25 C25 1.223(3) . ?
O31 C31 1.227(2) . ?
N1 C1 1.399(3) . ?
N1 C2 1.417(3) . ?
N1 C34 1.416(3) . ?
N18 C17 1.406(3) . ?
N18 C18 1.390(3) . ?
N18 C19 1.418(3) . ?
C1 C9 1.397(3) . ?
C1 C13 1.399(3) . ?
C2 C3 1.397(3) . ?
C2 C7 1.394(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.371(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.365(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.394(3) . ?
C7 C8 1.463(3) . ?
C8 C9 1.467(3) . ?
C9 C10 1.383(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.396(3) . ?
C11 C12 1.374(3) . ?
C11 C35 1.527(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.394(3) . ?
C13 C14 1.454(3) . ?
C14 C15 1.464(3) . ?
C15 C16 1.378(3) . ?
C15 C34 1.406(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(3) . ?
C17 C32 1.397(3) . ?
C18 C26 1.399(3) . ?
C18 C30 1.400(3) . ?
C19 C20 1.393(3) . ?
C19 C24 1.388(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.363(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(3) . ?
C22 C23 1.376(3) . ?
C22 C39 1.530(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.397(3) . ?
C24 C25 1.463(3) . ?
C25 C26 1.469(3) . ?
C26 C27 1.386(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.378(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.370(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(3) . ?
C30 C31 1.457(3) . ?
C31 C32 1.472(3) . ?
C32 C33 1.387(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.389(3) . ?
C35 C36 1.531(3) . ?
C35 C37 1.524(4) . ?
C35 C38 1.529(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.538(4) . ?
C39 C41 1.530(4) . ?
C39 C42 1.518(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 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
C1 N1 C2 118.98(18) . . ?
C1 N1 C34 118.03(18) . . ?
C34 N1 C2 122.51(19) . . ?
C17 N18 C19 122.17(18) . . ?
C18 N18 C17 118.65(18) . . ?
C18 N18 C19 119.15(18) . . ?
C9 C1 N1 121.7(2) . . ?
C9 C1 C13 118.0(2) . . ?
C13 C1 N1 120.3(2) . . ?
C3 C2 N1 121.4(2) . . ?
C7 C2 N1 119.8(2) . . ?
C7 C2 C3 118.6(2) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 120.9(3) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.4(2) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 121.0(2) . . ?
C7 C6 H6 119.5 . . ?
C2 C7 C6 119.5(2) . . ?
C2 C7 C8 121.6(2) . . ?
C6 C7 C8 118.7(2) . . ?
O8 C8 C7 122.0(2) . . ?
O8 C8 C9 122.4(2) . . ?
C7 C8 C9 115.6(2) . . ?
C1 C9 C8 120.2(2) . . ?
C10 C9 C1 120.2(2) . . ?
C10 C9 C8 119.5(2) . . ?
C9 C10 H10 118.7 . . ?
C9 C10 C11 122.6(2) . . ?
C11 C10 H10 118.7 . . ?
C10 C11 C35 121.2(2) . . ?
C12 C11 C10 116.3(2) . . ?
C12 C11 C35 122.5(2) . . ?
C11 C12 H12 118.7 . . ?
C11 C12 C13 122.7(2) . . ?
C13 C12 H12 118.7 . . ?
C1 C13 C14 121.4(2) . . ?
C12 C13 C1 120.0(2) . . ?
C12 C13 C14 118.6(2) . . ?
O14 C14 C13 123.6(2) . . ?
O14 C14 C15 122.3(2) . . ?
C13 C14 C15 113.9(2) . . ?
C16 C15 C14 116.8(2) . . ?
C16 C15 C34 121.4(2) . . ?
C34 C15 C14 121.2(2) . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.3(2) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 N18 122.2(2) . . ?
C16 C17 C32 117.7(2) . . ?
C32 C17 N18 120.0(2) . . ?
N18 C18 C26 119.9(2) . . ?
N18 C18 C30 120.1(2) . . ?
C26 C18 C30 120.0(2) . . ?
C20 C19 N18 121.2(2) . . ?
C24 C19 N18 119.8(2) . . ?
C24 C19 C20 118.9(2) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.3(2) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 118.3 . . ?
C20 C21 C22 123.4(2) . . ?
C22 C21 H21 118.3 . . ?
C21 C22 C39 119.9(2) . . ?
C23 C22 C21 116.4(2) . . ?
C23 C22 C39 123.7(2) . . ?
C22 C23 H23 119.0 . . ?
C22 C23 C24 121.9(2) . . ?
C24 C23 H23 119.0 . . ?
C19 C24 C23 119.6(2) . . ?
C19 C24 C25 120.5(2) . . ?
C23 C24 C25 119.8(2) . . ?
O25 C25 C24 122.9(2) . . ?
O25 C25 C26 121.7(2) . . ?
C24 C25 C26 115.4(2) . . ?
C18 C26 C25 120.6(2) . . ?
C27 C26 C18 119.3(2) . . ?
C27 C26 C25 120.1(2) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.9(2) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.5(2) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.2 . . ?
C28 C29 C30 121.7(2) . . ?
C30 C29 H29 119.2 . . ?
C18 C30 C31 120.8(2) . . ?
C29 C30 C18 118.6(2) . . ?
C29 C30 C31 120.6(2) . . ?
O31 C31 C30 123.0(2) . . ?
O31 C31 C32 122.1(2) . . ?
C30 C31 C32 114.85(19) . . ?
C17 C32 C31 120.2(2) . . ?
C33 C32 C17 120.9(2) . . ?
C33 C32 C31 118.9(2) . . ?
C32 C33 H33 119.3 . . ?
C32 C33 C34 121.4(2) . . ?
C34 C33 H33 119.3 . . ?
C15 C34 N1 119.4(2) . . ?
C33 C34 N1 123.6(2) . . ?
C33 C34 C15 117.0(2) . . ?
C11 C35 C36 109.0(2) . . ?
C11 C35 C38 111.8(2) . . ?
C37 C35 C11 109.5(2) . . ?
C37 C35 C36 110.1(2) . . ?
C37 C35 C38 107.9(2) . . ?
C38 C35 C36 108.4(2) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C22 C39 C40 109.7(2) . . ?
C22 C39 C41 109.2(2) . . ?
C41 C39 C40 108.5(2) . . ?
C42 C39 C22 111.8(2) . . ?
C42 C39 C40 107.7(2) . . ?
C42 C39 C41 109.8(2) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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
O8 C8 C9 C1 -173.4(2) . . . . ?
O8 C8 C9 C10 2.4(4) . . . . ?
O14 C14 C15 C16 -18.5(3) . . . . ?
O14 C14 C15 C34 169.8(2) . . . . ?
O25 C25 C26 C18 169.2(2) . . . . ?
O25 C25 C26 C27 -10.5(4) . . . . ?
O31 C31 C32 C17 -170.1(2) . . . . ?
O31 C31 C32 C33 10.6(3) . . . . ?
N1 C1 C9 C8 -0.8(3) . . . . ?
N1 C1 C9 C10 -176.5(2) . . . . ?
N1 C1 C13 C12 176.5(2) . . . . ?
N1 C1 C13 C14 -1.3(3) . . . . ?
N1 C2 C3 C4 -176.4(2) . . . . ?
N1 C2 C7 C6 176.6(2) . . . . ?
N1 C2 C7 C8 -8.5(3) . . . . ?
N18 C17 C32 C31 5.7(3) . . . . ?
N18 C17 C32 C33 -175.0(2) . . . . ?
N18 C18 C26 C25 -1.0(3) . . . . ?
N18 C18 C26 C27 178.7(2) . . . . ?
N18 C18 C30 C29 180.0(2) . . . . ?
N18 C18 C30 C31 -1.3(3) . . . . ?
N18 C19 C20 C21 176.4(2) . . . . ?
N18 C19 C24 C23 -175.5(2) . . . . ?
N18 C19 C24 C25 8.0(3) . . . . ?
C1 N1 C2 C3 -160.2(2) . . . . ?
C1 N1 C2 C7 16.5(3) . . . . ?
C1 N1 C34 C15 23.1(3) . . . . ?
C1 N1 C34 C33 -154.8(2) . . . . ?
C1 C9 C10 C11 -0.1(4) . . . . ?
C1 C13 C14 O14 -166.3(2) . . . . ?
C1 C13 C14 C15 18.0(3) . . . . ?
C2 N1 C1 C9 -11.9(3) . . . . ?
C2 N1 C1 C13 167.9(2) . . . . ?
C2 N1 C34 C15 -164.9(2) . . . . ?
C2 N1 C34 C33 17.2(3) . . . . ?
C2 C3 C4 C5 -2.3(4) . . . . ?
C2 C7 C8 O8 178.0(2) . . . . ?
C2 C7 C8 C9 -3.8(3) . . . . ?
C3 C2 C7 C6 -6.7(3) . . . . ?
C3 C2 C7 C8 168.2(2) . . . . ?
C3 C4 C5 C6 -2.7(4) . . . . ?
C4 C5 C6 C7 2.9(4) . . . . ?
C5 C6 C7 C2 1.8(4) . . . . ?
C5 C6 C7 C8 -173.2(2) . . . . ?
C6 C7 C8 O8 -7.1(4) . . . . ?
C6 C7 C8 C9 171.1(2) . . . . ?
C7 C2 C3 C4 6.9(3) . . . . ?
C7 C8 C9 C1 8.4(3) . . . . ?
C7 C8 C9 C10 -175.8(2) . . . . ?
C8 C9 C10 C11 -175.9(2) . . . . ?
C9 C1 C13 C12 -3.7(3) . . . . ?
C9 C1 C13 C14 178.5(2) . . . . ?
C9 C10 C11 C12 -3.4(4) . . . . ?
C9 C10 C11 C35 176.2(2) . . . . ?
C10 C11 C12 C13 3.4(4) . . . . ?
C10 C11 C35 C36 68.9(3) . . . . ?
C10 C11 C35 C37 -51.6(3) . . . . ?
C10 C11 C35 C38 -171.2(2) . . . . ?
C11 C12 C13 C1 0.1(4) . . . . ?
C11 C12 C13 C14 178.0(2) . . . . ?
C12 C11 C35 C36 -111.5(3) . . . . ?
C12 C11 C35 C37 128.0(3) . . . . ?
C12 C11 C35 C38 8.4(4) . . . . ?
C12 C13 C14 O14 15.8(3) . . . . ?
C12 C13 C14 C15 -159.9(2) . . . . ?
C13 C1 C9 C8 179.4(2) . . . . ?
C13 C1 C9 C10 3.7(3) . . . . ?
C13 C14 C15 C16 157.3(2) . . . . ?
C13 C14 C15 C34 -14.5(3) . . . . ?
C14 C15 C16 C17 -170.6(2) . . . . ?
C14 C15 C34 N1 -5.5(3) . . . . ?
C14 C15 C34 C33 172.5(2) . . . . ?
C15 C16 C17 N18 176.3(2) . . . . ?
C15 C16 C17 C32 -4.5(3) . . . . ?
C16 C15 C34 N1 -176.8(2) . . . . ?
C16 C15 C34 C33 1.2(3) . . . . ?
C16 C17 C32 C31 -173.4(2) . . . . ?
C16 C17 C32 C33 5.8(3) . . . . ?
C17 N18 C18 C26 -158.6(2) . . . . ?
C17 N18 C18 C30 21.1(3) . . . . ?
C17 N18 C19 C20 -28.1(3) . . . . ?
C17 N18 C19 C24 154.9(2) . . . . ?
C17 C32 C33 C34 -3.7(3) . . . . ?
C18 N18 C17 C16 155.8(2) . . . . ?
C18 N18 C17 C32 -23.3(3) . . . . ?
C18 N18 C19 C20 153.8(2) . . . . ?
C18 N18 C19 C24 -23.2(3) . . . . ?
C18 C26 C27 C28 1.4(3) . . . . ?
C18 C30 C31 O31 167.9(2) . . . . ?
C18 C30 C31 C32 -15.3(3) . . . . ?
C19 N18 C17 C16 -22.3(3) . . . . ?
C19 N18 C17 C32 158.6(2) . . . . ?
C19 N18 C18 C26 19.6(3) . . . . ?
C19 N18 C18 C30 -160.8(2) . . . . ?
C19 C20 C21 C22 0.2(4) . . . . ?
C19 C24 C25 O25 -172.9(2) . . . . ?
C19 C24 C25 C26 9.8(3) . . . . ?
C20 C19 C24 C23 7.4(3) . . . . ?
C20 C19 C24 C25 -169.1(2) . . . . ?
C20 C21 C22 C23 5.0(4) . . . . ?
C20 C21 C22 C39 -177.2(2) . . . . ?
C21 C22 C23 C24 -4.0(4) . . . . ?
C21 C22 C39 C40 51.7(3) . . . . ?
C21 C22 C39 C41 -67.0(3) . . . . ?
C21 C22 C39 C42 171.2(3) . . . . ?
C22 C23 C24 C19 -2.1(4) . . . . ?
C22 C23 C24 C25 174.5(2) . . . . ?
C23 C22 C39 C40 -130.7(3) . . . . ?
C23 C22 C39 C41 110.6(3) . . . . ?
C23 C22 C39 C42 -11.2(4) . . . . ?
C23 C24 C25 O25 10.6(4) . . . . ?
C23 C24 C25 C26 -166.7(2) . . . . ?
C24 C19 C20 C21 -6.5(3) . . . . ?
C24 C25 C26 C18 -13.4(3) . . . . ?
C24 C25 C26 C27 166.9(2) . . . . ?
C25 C26 C27 C28 -178.9(2) . . . . ?
C26 C18 C30 C29 -0.4(3) . . . . ?
C26 C18 C30 C31 178.4(2) . . . . ?
C26 C27 C28 C29 -0.5(4) . . . . ?
C27 C28 C29 C30 -0.9(4) . . . . ?
C28 C29 C30 C18 1.3(3) . . . . ?
C28 C29 C30 C31 -177.4(2) . . . . ?
C29 C30 C31 O31 -13.4(3) . . . . ?
C29 C30 C31 C32 163.4(2) . . . . ?
C30 C18 C26 C25 179.4(2) . . . . ?
C30 C18 C26 C27 -0.9(3) . . . . ?
C30 C31 C32 C17 13.0(3) . . . . ?
C30 C31 C32 C33 -166.2(2) . . . . ?
C31 C32 C33 C34 175.5(2) . . . . ?
C32 C33 C34 N1 178.1(2) . . . . ?
C32 C33 C34 C15 0.2(3) . . . . ?
C34 N1 C1 C9 160.4(2) . . . . ?
C34 N1 C1 C13 -19.8(3) . . . . ?
C34 N1 C2 C3 27.9(3) . . . . ?
C34 N1 C2 C7 -155.5(2) . . . . ?
C34 C15 C16 C17 1.1(3) . . . . ?
C35 C11 C12 C13 -176.2(2) . . . . ?
C39 C22 C23 C24 178.3(2) . . . . ?

_exptl_crystal_recrystallization_method Sublimation
