# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 2297263'
loop_
_audit_author_name
_audit_author_address
'Dr Sreejith S S'
;Cochin University of Science and Technology
India
;
_audit_update_record             
;
2023-09-23 deposited with the CCDC.	2024-01-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_I                   
;
PROBLEM:  PLAT420_ALERT_2_B D-H Bond Without Acceptor  O1W      --H1A      .     Please Check 

RESPONSE: There is no suitable acceptor close to the water hydrogen atoms.
;
# end Validation Reply Form
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;\
(+-)-trans-6,6'-Diethoxy-2,2'-[cyclohexane-1,2-\
diylbis(nitrilomethanylylidene)]diphenol monohydrate
;
_chemical_name_common            ?
_chemical_formula_moiety         'C24 H30 N2 O4, H2 O'
_chemical_formula_sum            'C24 H32 N2 O5'
_chemical_formula_iupac          'C24 H30 N2 O4, H2 O'
_chemical_formula_weight         428.52
_chemical_melting_point          ?
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_cell_length_a                   9.8241(18)
_cell_length_b                   11.6975(19)
_cell_length_c                   21.881(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.144(8)
_cell_angle_gamma                90.00
_cell_volume                     2345.2(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3026
_cell_measurement_theta_min      2.820
_cell_measurement_theta_max      23.505
_cell_measurement_temperature    293(2)
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             920
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_T_max  0.980
_exptl_special_details           ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            16141
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0697
_diffrn_reflns_theta_min         2.39
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_full        28.03
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total             5586
_reflns_number_gt                2701
_reflns_threshold_expression     I>2sigma(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1503
_refine_ls_R_factor_gt           0.0683
_refine_ls_wR_factor_gt          0.1504
_refine_ls_wR_factor_ref         0.1904
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_number_reflns         5586
_refine_ls_number_parameters     299
_refine_ls_number_restraints     5
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0561P)²+1.8063P] 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_ls_shift/su_mean         0.000
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.211
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_extinction_coef       0.0022(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
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'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2004)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    
'ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg, 2010)'
_computing_publication_material  
'SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.7073(2) 0.08906(17) 0.34718(12) 0.0591(6) Uani d . 1 1 . .
O O2 0.8516(2) 0.28131(19) 0.35839(14) 0.0629(7) Uani d D 1 1 . .
O O3 0.7204(3) 0.4164(2) 0.18225(11) 0.0538(6) Uani d D 1 1 . .
O O4 0.5589(2) 0.32967(18) 0.06864(10) 0.0547(6) Uani d . 1 1 . .
N N1 0.8533(3) 0.5022(2) 0.35838(12) 0.0449(6) Uani d . 1 1 . .
N N2 0.9286(3) 0.5466(2) 0.24970(12) 0.0466(6) Uani d . 1 1 . .
C C1 0.4960(3) 0.3961(3) 0.34503(16) 0.0508(8) Uani d . 1 1 . .
H H1 0.4499 0.4658 0.3442 0.061 Uiso calc R 1 1 . .
C C2 0.4199(4) 0.2961(3) 0.34086(17) 0.0574(9) Uani d . 1 1 . .
H H2 0.3232 0.2984 0.3380 0.069 Uiso calc R 1 1 . .
C C3 0.4869(3) 0.1916(3) 0.34092(15) 0.0496(8) Uani d . 1 1 . .
H H3 0.4339 0.1243 0.3369 0.060 Uiso calc R 1 1 . .
C C4 0.6311(3) 0.1869(2) 0.34687(14) 0.0420(7) Uani d . 1 1 . .
C C5 0.7104(3) 0.2888(2) 0.35266(14) 0.0400(7) Uani d . 1 1 . .
C C6 0.6415(3) 0.3937(2) 0.35044(13) 0.0382(7) Uani d . 1 1 . .
C C7 0.7186(3) 0.5000(2) 0.35060(14) 0.0424(7) Uani d . 1 1 . .
H H7A 0.6677 0.5686 0.3448 0.051 Uiso calc R 1 1 . .
C C8 0.9215(3) 0.6119(2) 0.35447(16) 0.0471(8) Uani d . 1 1 . .
H H8 0.8450 0.6678 0.3328 0.056 Uiso calc R 1 1 . .
C C9 1.0171(3) 0.5952(3) 0.31316(15) 0.0462(8) Uani d . 1 1 . .
H H9 1.0533 0.6701 0.3058 0.055 Uiso calc R 1 1 . .
C C10 1.1468(3) 0.5191(3) 0.34789(16) 0.0539(8) Uani d . 1 1 . .
H H10A 1.2077 0.5135 0.3217 0.065 Uiso calc R 1 1 . .
H H10B 1.1125 0.4430 0.3524 0.065 Uiso calc R 1 1 . .
C C11 1.2369(4) 0.5653(3) 0.41526(18) 0.0676(10) Uani d . 1 1 . .
H H11A 1.2790 0.6384 0.4106 0.081 Uiso calc R 1 1 . .
H H11B 1.3162 0.5129 0.4369 0.081 Uiso calc R 1 1 . .
C C12 1.1432(4) 0.5804(3) 0.45706(18) 0.0711(11) Uani d . 1 1 . .
H H12A 1.1098 0.5063 0.4657 0.085 Uiso calc R 1 1 . .
H H12B 1.2013 0.6145 0.4987 0.085 Uiso calc R 1 1 . .
C C13 1.0126(4) 0.6560(3) 0.42242(18) 0.0642(10) Uani d . 1 1 . .
H H13A 1.0466 0.7326 0.4185 0.077 Uiso calc R 1 1 . .
H H13B 0.9517 0.6606 0.4487 0.077 Uiso calc R 1 1 . .
C C14 0.9536(3) 0.5704(3) 0.19771(16) 0.0497(8) Uani d . 1 1 . .
H H14 1.0277 0.6217 0.2002 0.060 Uiso calc R 1 1 . .
C C15 0.8699(3) 0.5199(3) 0.13530(14) 0.0426(7) Uani d . 1 1 . .
C C16 0.9044(4) 0.5437(3) 0.07977(17) 0.0597(9) Uani d . 1 1 . .
H H16 0.9810 0.5929 0.0830 0.072 Uiso calc R 1 1 . .
C C17 0.8259(4) 0.4948(3) 0.02104(17) 0.0640(10) Uani d . 1 1 . .
H H17 0.8501 0.5100 -0.0155 0.077 Uiso calc R 1 1 . .
C C18 0.7098(4) 0.4224(3) 0.01536(15) 0.0535(8) Uani d . 1 1 . .
H H18 0.6567 0.3899 -0.0250 0.064 Uiso calc R 1 1 . .
C C19 0.6726(3) 0.3985(2) 0.06895(15) 0.0419(7) Uani d . 1 1 . .
C C20 0.7557(3) 0.4444(2) 0.13042(14) 0.0403(7) Uani d . 1 1 . .
C C21 0.4662(4) 0.2842(3) 0.00700(16) 0.0575(9) Uani d . 1 1 . .
H H21A 0.5221 0.2365 -0.0117 0.069 Uiso calc R 1 1 . .
H H21B 0.4222 0.3458 -0.0235 0.069 Uiso calc R 1 1 . .
C C22 0.3504(4) 0.2149(3) 0.0195(2) 0.0823(12) Uani d . 1 1 . .
H H22A 0.2975 0.2627 0.0389 0.124 Uiso calc R 1 1 . .
H H22B 0.3951 0.1532 0.0487 0.124 Uiso calc R 1 1 . .
H H22C 0.2844 0.1846 -0.0212 0.124 Uiso calc R 1 1 . .
C C23 0.7313(5) -0.1081(3) 0.3322(2) 0.0803(12) Uani d . 1 1 . .
H H23A 0.8103 -0.1114 0.3737 0.120 Uiso calc R 1 1 . .
H H23B 0.7691 -0.0918 0.2983 0.120 Uiso calc R 1 1 . .
H H23C 0.6814 -0.1803 0.3234 0.120 Uiso calc R 1 1 . .
C C24 0.6272(4) -0.0162(3) 0.33377(19) 0.0616(9) Uani d . 1 1 . .
H H24A 0.5469 -0.0118 0.2920 0.074 Uiso calc R 1 1 . .
H H24B 0.5878 -0.0319 0.3677 0.074 Uiso calc R 1 1 . .
O O1W 0.5867(5) 0.1883(3) 0.1898(2) 0.1125(13) Uani d D 1 1 . .
H H3' 0.786(3) 0.447(3) 0.2150(13) 0.108(17) Uiso d D 1 1 . .
H H2' 0.890(4) 0.3467(17) 0.362(2) 0.091(14) Uiso d D 1 1 . .
H H1A 0.635(10) 0.203(8) 0.2306(13) 0.32(6) Uiso d D 1 1 . .
H H1B 0.573(11) 0.255(3) 0.172(4) 0.31(5) Uiso d D 1 1 . .
_geom_special_details            
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C4 . 1.366(3) ?
O1 C24 . 1.433(4) ?
O2 C5 . 1.350(3) ?
O2 H2' . 0.846(10) ?
O3 C20 . 1.341(3) ?
O3 H3' . 0.850(10) ?
O4 C19 . 1.375(3) ?
O4 C21 . 1.430(4) ?
N1 C7 . 1.272(3) ?
N1 C8 . 1.465(4) ?
N2 C14 . 1.278(4) ?
N2 C9 . 1.461(4) ?
C1 C2 . 1.373(4) ?
C1 C6 . 1.392(4) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.388(4) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.377(4) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.405(4) ?
C5 C6 . 1.394(4) ?
C6 C7 . 1.455(4) ?
C7 H7A . 0.9300 ?
C8 C13 . 1.522(5) ?
C8 C9 . 1.533(4) ?
C8 H8 . 0.9800 ?
C9 C10 . 1.514(4) ?
C9 H9 . 0.9800 ?
C10 C11 . 1.519(4) ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 C12 . 1.524(5) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 C13 . 1.517(5) ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C14 C15 . 1.442(4) ?
C14 H14 . 0.9300 ?
C15 C20 . 1.401(4) ?
C15 C16 . 1.402(4) ?
C16 C17 . 1.363(5) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.389(5) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.377(4) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.404(4) ?
C21 C22 . 1.501(5) ?
C21 H21A . 0.9700 ?
C21 H21B . 0.9700 ?
C22 H22A . 0.9600 ?
C22 H22B . 0.9600 ?
C22 H22C . 0.9600 ?
C23 C24 . 1.493(5) ?
C23 H23A . 0.9600 ?
C23 H23B . 0.9600 ?
C23 H23C . 0.9600 ?
C24 H24A . 0.9700 ?
C24 H24B . 0.9700 ?
O1W H1A . 0.864(10) ?
O1W H1B . 0.866(10) ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C4 O1 C24 . . 117.3(2) ?
C5 O2 H2' . . 111(3) ?
C20 O3 H3' . . 105(3) ?
C19 O4 C21 . . 117.5(2) ?
C7 N1 C8 . . 119.0(2) ?
C14 N2 C9 . . 121.5(3) ?
C2 C1 C6 . . 120.5(3) ?
C2 C1 H1 . . 119.8 ?
C6 C1 H1 . . 119.8 ?
C1 C2 C3 . . 120.2(3) ?
C1 C2 H2 . . 119.9 ?
C3 C2 H2 . . 119.9 ?
C4 C3 C2 . . 120.4(3) ?
C4 C3 H3 . . 119.8 ?
C2 C3 H3 . . 119.8 ?
O1 C4 C3 . . 125.2(3) ?
O1 C4 C5 . . 115.2(2) ?
C3 C4 C5 . . 119.6(3) ?
O2 C5 C6 . . 122.0(3) ?
O2 C5 C4 . . 118.1(2) ?
C6 C5 C4 . . 119.8(2) ?
C1 C6 C5 . . 119.4(3) ?
C1 C6 C7 . . 120.1(3) ?
C5 C6 C7 . . 120.4(2) ?
N1 C7 C6 . . 122.2(3) ?
N1 C7 H7A . . 118.9 ?
C6 C7 H7A . . 118.9 ?
N1 C8 C13 . . 111.1(3) ?
N1 C8 C9 . . 108.2(2) ?
C13 C8 C9 . . 110.5(3) ?
N1 C8 H8 . . 109.0 ?
C13 C8 H8 . . 109.0 ?
C9 C8 H8 . . 109.0 ?
N2 C9 C10 . . 110.7(2) ?
N2 C9 C8 . . 109.2(2) ?
C10 C9 C8 . . 111.3(3) ?
N2 C9 H9 . . 108.6 ?
C10 C9 H9 . . 108.6 ?
C8 C9 H9 . . 108.6 ?
C9 C10 C11 . . 111.6(3) ?
C9 C10 H10A . . 109.3 ?
C11 C10 H10A . . 109.3 ?
C9 C10 H10B . . 109.3 ?
C11 C10 H10B . . 109.3 ?
H10A C10 H10B . . 108.0 ?
C10 C11 C12 . . 110.9(3) ?
C10 C11 H11A . . 109.5 ?
C12 C11 H11A . . 109.5 ?
C10 C11 H11B . . 109.5 ?
C12 C11 H11B . . 109.5 ?
H11A C11 H11B . . 108.0 ?
C13 C12 C11 . . 110.6(3) ?
C13 C12 H12A . . 109.5 ?
C11 C12 H12A . . 109.5 ?
C13 C12 H12B . . 109.5 ?
C11 C12 H12B . . 109.5 ?
H12A C12 H12B . . 108.1 ?
C12 C13 C8 . . 112.6(3) ?
C12 C13 H13A . . 109.1 ?
C8 C13 H13A . . 109.1 ?
C12 C13 H13B . . 109.1 ?
C8 C13 H13B . . 109.1 ?
H13A C13 H13B . . 107.8 ?
N2 C14 C15 . . 121.8(3) ?
N2 C14 H14 . . 119.1 ?
C15 C14 H14 . . 119.1 ?
C20 C15 C16 . . 119.7(3) ?
C20 C15 C14 . . 119.8(3) ?
C16 C15 C14 . . 120.4(3) ?
C17 C16 C15 . . 120.2(3) ?
C17 C16 H16 . . 119.9 ?
C15 C16 H16 . . 119.9 ?
C16 C17 C18 . . 120.5(3) ?
C16 C17 H17 . . 119.8 ?
C18 C17 H17 . . 119.8 ?
C19 C18 C17 . . 120.6(3) ?
C19 C18 H18 . . 119.7 ?
C17 C18 H18 . . 119.7 ?
O4 C19 C18 . . 125.4(3) ?
O4 C19 C20 . . 114.8(2) ?
C18 C19 C20 . . 119.8(3) ?
O3 C20 C15 . . 122.3(3) ?
O3 C20 C19 . . 118.6(3) ?
C15 C20 C19 . . 119.1(3) ?
O4 C21 C22 . . 107.2(3) ?
O4 C21 H21A . . 110.3 ?
C22 C21 H21A . . 110.3 ?
O4 C21 H21B . . 110.3 ?
C22 C21 H21B . . 110.3 ?
H21A C21 H21B . . 108.5 ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C24 C23 H23A . . 109.5 ?
C24 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C24 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
O1 C24 C23 . . 107.1(3) ?
O1 C24 H24A . . 110.3 ?
C23 C24 H24A . . 110.3 ?
O1 C24 H24B . . 110.3 ?
C23 C24 H24B . . 110.3 ?
H24A C24 H24B . . 108.6 ?
H1A O1W H1B . . 103(2) ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 C3 . . . . -1.1(5) ?
C1 C2 C3 C4 . . . . 1.7(5) ?
C24 O1 C4 C3 . . . . 6.5(4) ?
C24 O1 C4 C5 . . . . -172.9(3) ?
C2 C3 C4 O1 . . . . -179.7(3) ?
C2 C3 C4 C5 . . . . -0.2(5) ?
O1 C4 C5 O2 . . . . -0.5(4) ?
C3 C4 C5 O2 . . . . -180.0(3) ?
O1 C4 C5 C6 . . . . 177.6(3) ?
C3 C4 C5 C6 . . . . -1.9(4) ?
C2 C1 C6 C5 . . . . -1.0(5) ?
C2 C1 C6 C7 . . . . 176.1(3) ?
O2 C5 C6 C1 . . . . -179.5(3) ?
C4 C5 C6 C1 . . . . 2.5(4) ?
O2 C5 C6 C7 . . . . 3.5(4) ?
C4 C5 C6 C7 . . . . -174.6(3) ?
C8 N1 C7 C6 . . . . 176.8(3) ?
C1 C6 C7 N1 . . . . 176.8(3) ?
C5 C6 C7 N1 . . . . -6.2(4) ?
C7 N1 C8 C13 . . . . 102.7(3) ?
C7 N1 C8 C9 . . . . -135.8(3) ?
C14 N2 C9 C10 . . . . -89.5(3) ?
C14 N2 C9 C8 . . . . 147.7(3) ?
N1 C8 C9 N2 . . . . 54.9(3) ?
C13 C8 C9 N2 . . . . 176.7(3) ?
N1 C8 C9 C10 . . . . -67.5(3) ?
C13 C8 C9 C10 . . . . 54.3(3) ?
N2 C9 C10 C11 . . . . -177.6(3) ?
C8 C9 C10 C11 . . . . -56.0(3) ?
C9 C10 C11 C12 . . . . 56.5(4) ?
C10 C11 C12 C13 . . . . -55.5(4) ?
C11 C12 C13 C8 . . . . 55.4(4) ?
N1 C8 C13 C12 . . . . 65.6(3) ?
C9 C8 C13 C12 . . . . -54.6(4) ?
C9 N2 C14 C15 . . . . 177.9(3) ?
N2 C14 C15 C20 . . . . 1.4(5) ?
N2 C14 C15 C16 . . . . -177.0(3) ?
C20 C15 C16 C17 . . . . 0.9(5) ?
C14 C15 C16 C17 . . . . 179.3(3) ?
C15 C16 C17 C18 . . . . 0.9(6) ?
C16 C17 C18 C19 . . . . -0.3(5) ?
C21 O4 C19 C18 . . . . -3.8(4) ?
C21 O4 C19 C20 . . . . 177.3(3) ?
C17 C18 C19 O4 . . . . 179.0(3) ?
C17 C18 C19 C20 . . . . -2.2(5) ?
C16 C15 C20 O3 . . . . 178.3(3) ?
C14 C15 C20 O3 . . . . -0.1(4) ?
C16 C15 C20 C19 . . . . -3.3(4) ?
C14 C15 C20 C19 . . . . 178.2(3) ?
O4 C19 C20 O3 . . . . 1.4(4) ?
C18 C19 C20 O3 . . . . -177.6(3) ?
O4 C19 C20 C15 . . . . -177.1(2) ?
C18 C19 C20 C15 . . . . 4.0(4) ?
C19 O4 C21 C22 . . . . -178.9(3) ?
C4 O1 C24 C23 . . . . 176.0(3) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O3 H3' N2 . 0.850(3) 1.77(3) 2.550(4) 152(3)
O2 H2' N1 . 0.840(3) 1.85(2) 2.584(3) 144(4)
O1W H1B O3 . 0.86(5) 2.34(7) 3.005(5) 134(8)
O1W H1B O4 . 0.86(5) 2.38(8) 3.052(5) 135(6)
C21 H21B Cg . 0.9700 2.92 3.810(4) 153
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
