# 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 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_AS23_2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1916822'
loop_
_audit_author_name
_audit_author_address
'AHAD SHAIKH'
;The University of Burdwan
India
;
_audit_update_record             
;
2020-03-04 deposited with the CCDC.	2023-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        FETNESAL
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C H Fe N O'
_chemical_formula_weight         98.88

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.170
_cell_length_b                   13.176
_cell_length_c                   13.207
_cell_angle_alpha                60.41
_cell_angle_beta                 60.41
_cell_angle_gamma                60.46
_cell_volume                     1636.1
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       BLOCKED
_exptl_crystal_colour            'DARK RED'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.201
_exptl_crystal_F_000             96
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.434
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6553
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30701
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.879
_diffrn_reflns_theta_max         28.477
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8172
_reflns_number_gt                5974
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8172
_refine_ls_number_parameters     400
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1613
_refine_ls_wR_factor_gt          0.1382
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Fe1 Fe 0.67614(2) 0.67614(2) 0.67613(2) 0.04494(12) Uani 1 1 d . . . . .
C1 C 0.6909(2) 0.5177(3) 0.4936(3) 0.0728(7) Uani 1 1 d . . . . .
H1A H 0.700998 0.572912 0.409079 0.087 Uiso 1 1 calc R U . . .
H1AB H 0.690602 0.441702 0.498939 0.087 Uiso 1 1 calc R U . . .
O1 O 0.73769(13) 0.81541(13) 0.57459(13) 0.0535(4) Uani 1 1 d . . . . .
N1 N 0.60465(15) 0.52259(16) 0.79779(16) 0.0501(4) Uani 1 1 d . . . . .
N2 N 0.57407(19) 0.5743(2) 0.5743(2) 0.0668(5) Uani 1 1 d . . . . .
O2 O 0.81538(12) 0.57469(13) 0.73769(14) 0.0536(4) Uani 1 1 d . . . . .
C2 C 0.7989(2) 0.4893(2) 0.5280(2) 0.0641(6) Uani 1 1 d . . . . .
H2A H 0.792134 0.429954 0.610704 0.077 Uiso 1 1 calc R U . . .
H2AB H 0.876138 0.453469 0.471349 0.077 Uiso 1 1 calc R U . . .
O3 O 0.57440(13) 0.73764(14) 0.81565(13) 0.0538(4) Uani 1 1 d . . . . .
C3 C 0.4940(3) 0.6909(2) 0.5176(3) 0.0730(7) Uani 1 1 d . . . . .
H3A H 0.409124 0.701212 0.572616 0.088 Uiso 1 1 calc R U . . .
H3AB H 0.499341 0.690641 0.441835 0.088 Uiso 1 1 calc R U . . .
N3 N 0.79791(16) 0.60474(15) 0.52233(16) 0.0497(4) Uani 1 1 d . . . . .
N4 N 0.52247(16) 0.79799(16) 0.60478(15) 0.0501(4) Uani 1 1 d . . . . .
O4 O 0.78985(17) 1.02521(15) 0.49747(17) 0.0696(5) Uani 1 1 d . . . . .
C4 C 0.5285(2) 0.7986(2) 0.4891(2) 0.0643(6) Uani 1 1 d . . . . .
H4A H 0.611545 0.791706 0.430134 0.077 Uiso 1 1 calc R U . . .
H4AB H 0.471978 0.875777 0.453071 0.077 Uiso 1 1 calc R U . . .
O5 O 0.49741(16) 0.78983(17) 1.02535(15) 0.0692(5) Uani 1 1 d . . . . .
C5 C 0.5177(2) 0.4941(3) 0.6910(3) 0.0736(7) Uani 1 1 d . . . . .
H5A H 0.572958 0.409349 0.701102 0.088 Uiso 1 1 calc R U . . .
H5AB H 0.441658 0.499038 0.691051 0.088 Uiso 1 1 calc R U . . .
C9 C 0.7886(2) 0.2928(2) 1.0016(2) 0.0670(6) Uani 1 1 d . . . . .
H9 H 0.737003 0.244881 1.048785 0.080 Uiso 1 1 calc R U . . .
C8 C 0.75640(18) 0.40297(19) 0.90633(19) 0.0498(5) Uani 1 1 d . . . . .
C7 C 0.64554(19) 0.4321(2) 0.88618(19) 0.0519(5) Uani 1 1 d . . . . .
H7 H 0.598201 0.380491 0.942560 0.062 Uiso 1 1 calc R U . . .
O6 O 1.02529(14) 0.49731(16) 0.79000(17) 0.0693(5) Uani 1 1 d . . . . .
C6 C 0.4892(2) 0.5285(2) 0.7987(2) 0.0639(6) Uani 1 1 d . . . . .
H6A H 0.430035 0.611335 0.791978 0.077 Uiso 1 1 calc R U . . .
H6AB H 0.453192 0.471736 0.875782 0.077 Uiso 1 1 calc R U . . .
C10 C 0.8927(3) 0.2546(3) 1.0263(3) 0.0814(8) Uani 1 1 d . . . . .
H10 H 0.912188 0.181322 1.089431 0.098 Uiso 1 1 calc R U . . .
C11 C 0.9694(2) 0.3254(3) 0.9568(3) 0.0732(7) Uani 1 1 d . . . . .
H11 H 1.040723 0.299640 0.973759 0.088 Uiso 1 1 calc R U . . .
C12 C 0.94179(19) 0.4349(2) 0.8617(2) 0.0564(5) Uani 1 1 d . . . . .
C13 C 0.83449(17) 0.47566(18) 0.83272(18) 0.0451(4) Uani 1 1 d . . . . .
C14 C 0.9841(3) 0.6139(4) 0.7980(4) 0.1133(13) Uani 1 1 d . . . . .
H14A H 0.952446 0.607096 0.884067 0.136 Uiso 1 1 calc R U . . .
H14B H 0.916934 0.668418 0.764507 0.136 Uiso 1 1 calc R U . . .
C15 C 1.0835(4) 0.6675(4) 0.7307(4) 0.1326(16) Uani 1 1 d . . . . .
H15A H 1.151521 0.612126 0.761466 0.199 Uiso 1 1 calc R U . . .
H15B H 1.053495 0.745203 0.742133 0.199 Uiso 1 1 calc R U . . .
H15C H 1.110678 0.680264 0.644479 0.199 Uiso 1 1 calc R U . . .
C16 C 0.43251(19) 0.88582(19) 0.64546(19) 0.0514(5) Uani 1 1 d . . . . .
H16 H 0.380795 0.942100 0.598409 0.062 Uiso 1 1 calc R U . . .
C18 C 0.2929(2) 1.0019(2) 0.7883(2) 0.0668(6) Uani 1 1 d . . . . .
H18 H 0.245151 1.049326 0.736795 0.080 Uiso 1 1 calc R U . . .
C19 C 0.2546(3) 1.0264(3) 0.8927(3) 0.0813(8) Uani 1 1 d . . . . .
H19 H 0.181365 1.089594 0.912229 0.098 Uiso 1 1 calc R U . . .
C20 C 0.3254(2) 0.9567(3) 0.9695(2) 0.0726(7) Uani 1 1 d . . . . .
H20 H 0.299344 0.973708 1.040674 0.087 Uiso 1 1 calc R U . . .
C21 C 0.4348(2) 0.8615(2) 0.9420(2) 0.0556(5) Uani 1 1 d . . . . .
C22 C 0.6144(3) 0.7973(4) 0.9838(3) 0.1125(12) Uani 1 1 d . . . . .
H22A H 0.608373 0.883415 0.951054 0.135 Uiso 1 1 calc R U . . .
H22B H 0.668900 0.762515 0.917626 0.135 Uiso 1 1 calc R U . . .
C23 C 0.6674(4) 0.7308(4) 1.0835(4) 0.1341(16) Uani 1 1 d . . . . .
H23A H 0.680008 0.644286 1.111401 0.201 Uiso 1 1 calc R U . . .
H23B H 0.611739 0.762332 1.150857 0.201 Uiso 1 1 calc R U . . .
H23C H 0.745220 0.742223 1.053551 0.201 Uiso 1 1 calc R U . . .
C24 C 0.47564(17) 0.83251(18) 0.83452(18) 0.0452(4) Uani 1 1 d . . . . .
C25 C 0.88595(18) 0.64599(19) 0.4318(2) 0.0518(5) Uani 1 1 d . . . . .
H25 H 0.942059 0.599204 0.379869 0.062 Uiso 1 1 calc R U . . .
C26 C 0.90618(18) 0.75640(19) 0.40320(19) 0.0498(5) Uani 1 1 d . . . . .
C27 C 1.0022(2) 0.7883(2) 0.2927(2) 0.0667(6) Uani 1 1 d . . . . .
H27 H 1.049695 0.736365 0.245261 0.080 Uiso 1 1 calc R U . . .
C28 C 1.0265(3) 0.8925(3) 0.2543(3) 0.0813(8) Uani 1 1 d . . . . .
H28 H 1.089510 0.912299 0.180904 0.098 Uiso 1 1 calc R U . . .
C29 C 0.9569(2) 0.9695(2) 0.3252(3) 0.0732(7) Uani 1 1 d . . . . .
H29 H 0.974165 1.040767 0.299111 0.088 Uiso 1 1 calc R U . . .
C30 C 0.8617(2) 0.9420(2) 0.4347(2) 0.0561(5) Uani 1 1 d . . . . .
C31 C 0.83255(17) 0.83455(17) 0.47575(18) 0.0453(4) Uani 1 1 d . . . . .
C32 C 0.7976(4) 0.9837(3) 0.6146(4) 0.1119(12) Uani 1 1 d . . . . .
H32A H 0.883846 0.951433 0.608158 0.134 Uiso 1 1 calc R U . . .
H32B H 0.763201 0.917107 0.669177 0.134 Uiso 1 1 calc R U . . .
C33 C 0.7310(4) 1.0834(4) 0.6673(4) 0.1336(16) Uani 1 1 d . . . . .
H33A H 0.765631 1.149001 0.613899 0.200 Uiso 1 1 calc R U . . .
H33B H 0.738458 1.052284 0.746966 0.200 Uiso 1 1 calc R U . . .
H33C H 0.645312 1.114209 0.675504 0.200 Uiso 1 1 calc R U . . .
C17 C 0.40323(19) 0.90640(18) 0.75628(19) 0.0497(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.9457(14) . ?
Fe1 O2 1.9476(14) . ?
Fe1 O3 1.9526(14) . ?
Fe1 N1 2.1761(17) . ?
Fe1 N4 2.1788(17) . ?
Fe1 N3 2.1827(17) . ?
C1 N2 1.447(3) . ?
C1 C2 1.522(3) . ?
C1 H1A 0.9700 . ?
C1 H1AB 0.9700 . ?
O1 C31 1.305(2) . ?
N1 C7 1.299(3) . ?
N1 C6 1.478(3) . ?
N2 C5 1.442(3) . ?
N2 C3 1.442(3) . ?
O2 C13 1.309(2) . ?
C2 N3 1.480(3) . ?
C2 H2A 0.9700 . ?
C2 H2AB 0.9700 . ?
O3 C24 1.304(2) . ?
C3 C4 1.518(3) . ?
C3 H3A 0.9700 . ?
C3 H3AB 0.9700 . ?
N3 C25 1.296(3) . ?
N4 C16 1.290(3) . ?
N4 C4 1.485(3) . ?
O4 C30 1.373(3) . ?
O4 C32 1.403(4) . ?
C4 H4A 0.9700 . ?
C4 H4AB 0.9700 . ?
O5 C21 1.373(3) . ?
O5 C22 1.396(3) . ?
C5 C6 1.522(3) . ?
C5 H5A 0.9700 . ?
C5 H5AB 0.9700 . ?
C9 C10 1.356(4) . ?
C9 C8 1.409(3) . ?
C9 H9 0.9300 . ?
C8 C13 1.409(3) . ?
C8 C7 1.442(3) . ?
C7 H7 0.9300 . ?
O6 C12 1.370(3) . ?
O6 C14 1.396(4) . ?
C6 H6A 0.9700 . ?
C6 H6AB 0.9700 . ?
C10 C11 1.380(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.391(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.420(3) . ?
C14 C15 1.464(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.448(3) . ?
C16 H16 0.9300 . ?
C18 C19 1.361(4) . ?
C18 C17 1.410(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.382(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.390(3) . ?
C20 H20 0.9300 . ?
C21 C24 1.425(3) . ?
C22 C23 1.468(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C17 1.410(3) . ?
C25 C26 1.439(3) . ?
C25 H25 0.9300 . ?
C26 C31 1.411(3) . ?
C26 C27 1.415(3) . ?
C27 C28 1.354(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.385(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.391(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.421(3) . ?
C32 C33 1.463(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O2 93.01(6) . . ?
O1 Fe1 O3 93.03(6) . . ?
O2 Fe1 O3 92.81(6) . . ?
O1 Fe1 N1 177.13(6) . . ?
O2 Fe1 N1 86.21(6) . . ?
O3 Fe1 N1 84.25(6) . . ?
O1 Fe1 N4 84.23(6) . . ?
O2 Fe1 N4 177.06(6) . . ?
O3 Fe1 N4 86.33(6) . . ?
N1 Fe1 N4 96.49(6) . . ?
O1 Fe1 N3 86.22(6) . . ?
O2 Fe1 N3 84.51(6) . . ?
O3 Fe1 N3 177.17(6) . . ?
N1 Fe1 N3 96.45(6) . . ?
N4 Fe1 N3 96.30(6) . . ?
N2 C1 C2 111.4(2) . . ?
N2 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
N2 C1 H1AB 109.4 . . ?
C2 C1 H1AB 109.4 . . ?
H1A C1 H1AB 108.0 . . ?
C31 O1 Fe1 133.80(13) . . ?
C7 N1 C6 115.22(18) . . ?
C7 N1 Fe1 123.73(14) . . ?
C6 N1 Fe1 120.09(14) . . ?
C5 N2 C3 118.0(2) . . ?
C5 N2 C1 117.8(2) . . ?
C3 N2 C1 117.5(2) . . ?
C13 O2 Fe1 133.87(13) . . ?
N3 C2 C1 109.37(19) . . ?
N3 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
N3 C2 H2AB 109.8 . . ?
C1 C2 H2AB 109.8 . . ?
H2A C2 H2AB 108.2 . . ?
C24 O3 Fe1 133.65(13) . . ?
N2 C3 C4 111.6(2) . . ?
N2 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
N2 C3 H3AB 109.3 . . ?
C4 C3 H3AB 109.3 . . ?
H3A C3 H3AB 108.0 . . ?
C25 N3 C2 115.14(18) . . ?
C25 N3 Fe1 123.67(14) . . ?
C2 N3 Fe1 120.27(14) . . ?
C16 N4 C4 115.35(19) . . ?
C16 N4 Fe1 123.67(14) . . ?
C4 N4 Fe1 120.05(14) . . ?
C30 O4 C32 115.5(2) . . ?
N4 C4 C3 109.40(19) . . ?
N4 C4 H4A 109.8 . . ?
C3 C4 H4A 109.8 . . ?
N4 C4 H4AB 109.8 . . ?
C3 C4 H4AB 109.8 . . ?
H4A C4 H4AB 108.2 . . ?
C21 O5 C22 115.3(2) . . ?
N2 C5 C6 111.8(2) . . ?
N2 C5 H5A 109.2 . . ?
C6 C5 H5A 109.2 . . ?
N2 C5 H5AB 109.2 . . ?
C6 C5 H5AB 109.2 . . ?
H5A C5 H5AB 107.9 . . ?
C10 C9 C8 121.9(2) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C13 C8 C9 119.8(2) . . ?
C13 C8 C7 123.26(19) . . ?
C9 C8 C7 116.9(2) . . ?
N1 C7 C8 127.05(19) . . ?
N1 C7 H7 116.5 . . ?
C8 C7 H7 116.5 . . ?
C12 O6 C14 115.2(2) . . ?
N1 C6 C5 109.35(19) . . ?
N1 C6 H6A 109.8 . . ?
C5 C6 H6A 109.8 . . ?
N1 C6 H6AB 109.8 . . ?
C5 C6 H6AB 109.8 . . ?
H6A C6 H6AB 108.3 . . ?
C9 C10 C11 119.3(2) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C10 C11 C12 121.0(2) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
O6 C12 C11 118.6(2) . . ?
O6 C12 C13 120.4(2) . . ?
C11 C12 C13 120.7(2) . . ?
O2 C13 C8 123.50(18) . . ?
O2 C13 C12 119.18(19) . . ?
C8 C13 C12 117.27(19) . . ?
O6 C14 C15 111.6(3) . . ?
O6 C14 H14A 109.3 . . ?
C15 C14 H14A 109.3 . . ?
O6 C14 H14B 109.3 . . ?
C15 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 C17 127.15(19) . . ?
N4 C16 H16 116.4 . . ?
C17 C16 H16 116.4 . . ?
C19 C18 C17 121.7(2) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C20 119.5(2) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C19 C20 C21 121.0(2) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
O5 C21 C20 118.7(2) . . ?
O5 C21 C24 120.6(2) . . ?
C20 C21 C24 120.5(2) . . ?
O5 C22 C23 111.5(3) . . ?
O5 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
O5 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O3 C24 C17 123.54(18) . . ?
O3 C24 C21 118.95(19) . . ?
C17 C24 C21 117.47(19) . . ?
N3 C25 C26 126.96(19) . . ?
N3 C25 H25 116.5 . . ?
C26 C25 H25 116.5 . . ?
C31 C26 C27 120.0(2) . . ?
C31 C26 C25 123.49(18) . . ?
C27 C26 C25 116.5(2) . . ?
C28 C27 C26 121.5(2) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 C29 119.5(2) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C30 121.1(2) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
O4 C30 C29 119.0(2) . . ?
O4 C30 C31 120.2(2) . . ?
C29 C30 C31 120.6(2) . . ?
O1 C31 C26 123.51(17) . . ?
O1 C31 C30 119.14(19) . . ?
C26 C31 C30 117.29(19) . . ?
O4 C32 C33 111.5(3) . . ?
O4 C32 H32A 109.3 . . ?
C33 C32 H32A 109.3 . . ?
O4 C32 H32B 109.3 . . ?
C33 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C18 C17 C24 119.8(2) . . ?
C18 C17 C16 116.9(2) . . ?
C24 C17 C16 123.28(18) . . ?

_refine_diff_density_max         0.703
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.163



