# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_na522_nadiaarif_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2115636'
loop_
_audit_author_name
_audit_author_address
'Dr. Sajida Noureen'
;Materials Chemistry Laboratory, Institute of Chemistry  The Islamia University of Bahawalpur, 
Pakistan
;
_audit_update_record             
;
2021-10-14 deposited with the CCDC.	2022-12-09 downloaded from the CCDC.
;
_audit_creation_date             2019-08-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H23 N O8'
_chemical_formula_sum            'C31 H23 N O8'
_chemical_formula_weight         537.50
_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                   8.6139(15)
_cell_length_b                   10.6283(16)
_cell_length_c                   14.384(2)
_cell_angle_alpha                80.026(6)
_cell_angle_beta                 80.436(7)
_cell_angle_gamma                81.990(6)
_cell_volume                     1270.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5305
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.20
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.968
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5835
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1247 before and 0.0684 after correction.
The Ratio of minimum to maximum transmission is 0.7828.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.126
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33043
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.388
_diffrn_reflns_theta_min         2.252
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2618
_reflns_number_total             5205
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5205
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1375
_refine_ls_R_factor_gt           0.0564
_refine_ls_restrained_S_all      1.069
_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)+(0.0833P)²+0.2667P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1941
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B)
2.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C4(H4), C24(H24), C7(H7), C18(H18), C20(H20), C3(H3), C19(H19),
 C31(H31), C28(H28), C30(H30), C29(H29)
2.d Idealised Me refined as rotating group:
 C1(H1C,H1D,H1E), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
O6 O 0.2370(2) 0.52179(17) 0.80205(12) 0.0534(5) Uani 1 1 d . . . . .
O3 O 0.5105(2) 0.40388(17) 0.66261(13) 0.0505(5) Uani 1 1 d . . . . .
O8 O 0.4994(2) 0.18160(18) 0.96589(14) 0.0598(6) Uani 1 1 d . . . . .
O1 O 0.1308(2) 0.21533(18) 0.65213(15) 0.0599(6) Uani 1 1 d . . . . .
O5 O 0.2828(3) 0.80353(19) 0.51929(15) 0.0675(6) Uani 1 1 d . . . . .
O2 O -0.0108(3) 0.39594(19) 0.60115(16) 0.0687(6) Uani 1 1 d . . . . .
O7 O 0.2410(3) 0.2281(2) 0.98044(17) 0.0746(7) Uani 1 1 d . . . . .
O4 O 0.5327(3) 0.7914(2) 0.54720(16) 0.0725(7) Uani 1 1 d . . . . .
N1 N 0.6621(3) 0.5626(3) 0.6261(2) 0.0646(8) Uani 1 1 d . . . . .
H1A H 0.672(5) 0.659(4) 0.598(3) 0.126(15) Uiso 1 1 d . . . . .
H1B H 0.739(4) 0.506(3) 0.634(2) 0.070(11) Uiso 1 1 d . . . . .
C21 C 0.1129(3) 0.6077(2) 0.77213(19) 0.0450(7) Uani 1 1 d . . . . .
C9 C 0.2465(3) 0.4161(2) 0.62939(18) 0.0435(7) Uani 1 1 d . . . . .
C11 C 0.2301(3) 0.5609(2) 0.60366(19) 0.0448(7) Uani 1 1 d . . . . .
H11 H 0.194170 0.582457 0.541076 0.054 Uiso 1 1 calc R . . . .
C12 C 0.3908(3) 0.6079(2) 0.59362(18) 0.0438(7) Uani 1 1 d . . . . .
C5 C 0.3885(3) 0.2143(2) 0.69531(19) 0.0448(7) Uani 1 1 d . . . . .
C8 C 0.3773(3) 0.3496(2) 0.65965(18) 0.0446(7) Uani 1 1 d . . . . .
C13 C 0.5174(3) 0.5316(3) 0.62489(19) 0.0471(7) Uani 1 1 d . . . . .
C17 C -0.0185(3) 0.7105(3) 0.6414(2) 0.0557(8) Uani 1 1 d . . . . .
H17 H -0.026796 0.723108 0.576746 0.067 Uiso 1 1 calc R . . . .
C23 C 0.3916(4) 0.4000(3) 0.91273(19) 0.0500(7) Uani 1 1 d . . . . .
C27 C 0.3672(4) 0.2683(3) 0.9539(2) 0.0533(7) Uani 1 1 d . . . . .
C4 C 0.5160(4) 0.1452(3) 0.7363(2) 0.0532(8) Uani 1 1 d . . . . .
H4 H 0.602970 0.186191 0.739909 0.064 Uiso 1 1 calc R . . . .
C25 C 0.6751(4) 0.3374(3) 0.8895(2) 0.0565(8) Uani 1 1 d . . . . .
C6 C 0.2613(3) 0.1511(3) 0.6903(2) 0.0512(7) Uani 1 1 d . . . . .
C24 C 0.5388(4) 0.4302(3) 0.8821(2) 0.0570(8) Uani 1 1 d . . . . .
H24 H 0.553212 0.514573 0.854939 0.068 Uiso 1 1 calc R . . . .
C10 C 0.1149(4) 0.3479(3) 0.6263(2) 0.0521(7) Uani 1 1 d . . . . .
C7 C 0.2594(4) 0.0205(3) 0.7243(2) 0.0580(8) Uani 1 1 d . . . . .
H7 H 0.173462 -0.020952 0.719516 0.070 Uiso 1 1 calc R . . . .
C14 C 0.4128(4) 0.7397(3) 0.55220(19) 0.0521(7) Uani 1 1 d . . . . .
C26 C 0.6505(4) 0.2134(3) 0.9322(2) 0.0552(8) Uani 1 1 d . . . . .
C18 C -0.1294(4) 0.7764(3) 0.7017(2) 0.0659(9) Uani 1 1 d . . . . .
H18 H -0.211346 0.832600 0.677840 0.079 Uiso 1 1 calc R . . . .
C2 C 0.3863(4) -0.0472(3) 0.7653(2) 0.0570(8) Uani 1 1 d . . . . .
C20 C 0.0027(3) 0.6737(3) 0.8333(2) 0.0579(8) Uani 1 1 d . . . . .
H20 H 0.009614 0.661110 0.898158 0.070 Uiso 1 1 calc R . . . .
C3 C 0.5139(4) 0.0167(3) 0.7717(2) 0.0596(8) Uani 1 1 d . . . . .
H3 H 0.598714 -0.028225 0.800184 0.071 Uiso 1 1 calc R . . . .
C22 C 0.2486(4) 0.4951(3) 0.90108(19) 0.0592(8) Uani 1 1 d . . . . .
H22A H 0.154407 0.459832 0.936595 0.071 Uiso 1 1 calc R . . . .
H22B H 0.259363 0.573286 0.924526 0.071 Uiso 1 1 calc R . . . .
C19 C -0.1177(4) 0.7584(3) 0.7972(2) 0.0687(9) Uani 1 1 d . . . . .
H19 H -0.191292 0.803585 0.837911 0.082 Uiso 1 1 calc R . . . .
C31 C 0.8310(4) 0.3634(4) 0.8558(2) 0.0760(10) Uani 1 1 d . . . . .
H31 H 0.850911 0.445791 0.826219 0.091 Uiso 1 1 calc R . . . .
C16 C 0.1051(3) 0.6259(2) 0.67470(19) 0.0444(7) Uani 1 1 d . . . . .
C1 C 0.3890(5) -0.1886(3) 0.8016(3) 0.0783(11) Uani 1 1 d . . . . .
H1C H 0.398591 -0.234699 0.748746 0.117 Uiso 1 1 calc GR . . . .
H1D H 0.292597 -0.204426 0.843672 0.117 Uiso 1 1 calc GR . . . .
H1E H 0.477691 -0.217022 0.835534 0.117 Uiso 1 1 calc GR . . . .
C28 C 0.7734(4) 0.1158(3) 0.9426(2) 0.0751(10) Uani 1 1 d . . . . .
H28 H 0.754619 0.032979 0.971477 0.090 Uiso 1 1 calc R . . . .
C30 C 0.9540(4) 0.2688(4) 0.8660(3) 0.0853(12) Uani 1 1 d . . . . .
H30 H 1.057570 0.286906 0.844414 0.102 Uiso 1 1 calc R . . . .
C29 C 0.9244(5) 0.1464(4) 0.9085(3) 0.0870(12) Uani 1 1 d . . . . .
H29 H 1.009253 0.082451 0.914300 0.104 Uiso 1 1 calc R . . . .
C15 C 0.2847(5) 0.9382(3) 0.4837(3) 0.0853(12) Uani 1 1 d . . . . .
H15A H 0.370624 0.950115 0.432391 0.128 Uiso 1 1 calc GR . . . .
H15B H 0.298437 0.982467 0.534099 0.128 Uiso 1 1 calc GR . . . .
H15C H 0.186307 0.972163 0.460993 0.128 Uiso 1 1 calc GR . . . .


_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
O6 C21 1.381(3) . ?
O6 C22 1.421(3) . ?
O3 C8 1.364(3) . ?
O3 C13 1.377(3) . ?
O8 C27 1.376(3) . ?
O8 C26 1.378(3) . ?
O1 C6 1.375(3) . ?
O1 C10 1.387(3) . ?
O5 C14 1.339(3) . ?
O5 C15 1.436(3) . ?
O2 C10 1.215(3) . ?
O7 C27 1.202(3) . ?
O4 C14 1.222(3) . ?
N1 H1A 1.05(4) . ?
N1 H1B 0.84(3) . ?
N1 C13 1.337(4) . ?
C21 C20 1.385(4) . ?
C21 C16 1.393(4) . ?
C9 C11 1.511(3) . ?
C9 C8 1.339(3) . ?
C9 C10 1.438(4) . ?
C11 H11 0.9800 . ?
C11 C12 1.513(4) . ?
C11 C16 1.534(4) . ?
C12 C13 1.356(4) . ?
C12 C14 1.450(4) . ?
C5 C8 1.436(4) . ?
C5 C4 1.391(4) . ?
C5 C6 1.381(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.380(4) . ?
C17 C16 1.387(4) . ?
C23 C27 1.452(4) . ?
C23 C24 1.336(4) . ?
C23 C22 1.494(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.374(4) . ?
C25 C24 1.430(4) . ?
C25 C26 1.383(4) . ?
C25 C31 1.399(4) . ?
C6 C7 1.391(4) . ?
C24 H24 0.9300 . ?
C7 H7 0.9300 . ?
C7 C2 1.381(4) . ?
C26 C28 1.382(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.371(4) . ?
C2 C3 1.393(4) . ?
C2 C1 1.501(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.384(4) . ?
C3 H3 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C19 H19 0.9300 . ?
C31 H31 0.9300 . ?
C31 C30 1.363(5) . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?
C28 H28 0.9300 . ?
C28 C29 1.375(5) . ?
C30 H30 0.9300 . ?
C30 C29 1.377(5) . ?
C29 H29 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 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
C21 O6 C22 118.5(2) . . ?
C8 O3 C13 118.7(2) . . ?
C27 O8 C26 122.0(2) . . ?
C6 O1 C10 121.2(2) . . ?
C14 O5 C15 117.6(3) . . ?
H1A N1 H1B 125(3) . . ?
C13 N1 H1A 112(2) . . ?
C13 N1 H1B 121(2) . . ?
O6 C21 C20 123.3(2) . . ?
O6 C21 C16 115.6(2) . . ?
C20 C21 C16 121.1(2) . . ?
C8 C9 C11 121.9(2) . . ?
C8 C9 C10 118.7(2) . . ?
C10 C9 C11 119.3(2) . . ?
C9 C11 H11 107.5 . . ?
C9 C11 C12 109.4(2) . . ?
C9 C11 C16 111.8(2) . . ?
C12 C11 H11 107.5 . . ?
C12 C11 C16 112.9(2) . . ?
C16 C11 H11 107.5 . . ?
C13 C12 C11 122.3(2) . . ?
C13 C12 C14 117.5(3) . . ?
C14 C12 C11 120.2(2) . . ?
C4 C5 C8 124.3(3) . . ?
C6 C5 C8 116.9(2) . . ?
C6 C5 C4 118.7(3) . . ?
O3 C8 C5 113.5(2) . . ?
C9 C8 O3 123.6(2) . . ?
C9 C8 C5 122.9(3) . . ?
N1 C13 O3 109.4(3) . . ?
N1 C13 C12 128.5(3) . . ?
C12 C13 O3 122.1(3) . . ?
C18 C17 H17 119.1 . . ?
C18 C17 C16 121.8(3) . . ?
C16 C17 H17 119.1 . . ?
C27 C23 C22 117.9(3) . . ?
C24 C23 C27 119.5(3) . . ?
C24 C23 C22 122.5(3) . . ?
O8 C27 C23 117.7(3) . . ?
O7 C27 O8 116.5(3) . . ?
O7 C27 C23 125.8(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 C5 120.2(3) . . ?
C3 C4 H4 119.9 . . ?
C26 C25 C24 117.6(3) . . ?
C26 C25 C31 118.0(3) . . ?
C31 C25 C24 124.4(3) . . ?
O1 C6 C5 121.1(2) . . ?
O1 C6 C7 117.5(3) . . ?
C5 C6 C7 121.4(3) . . ?
C23 C24 C25 122.3(3) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 H24 118.9 . . ?
O1 C10 C9 118.5(2) . . ?
O2 C10 O1 115.8(3) . . ?
O2 C10 C9 125.7(3) . . ?
C6 C7 H7 120.3 . . ?
C2 C7 C6 119.4(3) . . ?
C2 C7 H7 120.3 . . ?
O5 C14 C12 112.1(3) . . ?
O4 C14 O5 121.7(3) . . ?
O4 C14 C12 126.2(3) . . ?
O8 C26 C25 120.7(3) . . ?
O8 C26 C28 116.8(3) . . ?
C28 C26 C25 122.5(3) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.4(3) . . ?
C19 C18 H18 120.3 . . ?
C7 C2 C3 119.4(3) . . ?
C7 C2 C1 120.8(3) . . ?
C3 C2 C1 119.8(3) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 C21 119.5(3) . . ?
C19 C20 H20 120.3 . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
O6 C22 C23 107.0(2) . . ?
O6 C22 H22A 110.3 . . ?
O6 C22 H22B 110.3 . . ?
C23 C22 H22A 110.3 . . ?
C23 C22 H22B 110.3 . . ?
H22A C22 H22B 108.6 . . ?
C18 C19 C20 120.5(3) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C25 C31 H31 119.8 . . ?
C30 C31 C25 120.4(4) . . ?
C30 C31 H31 119.8 . . ?
C21 C16 C11 122.8(2) . . ?
C17 C16 C21 117.7(2) . . ?
C17 C16 C11 119.5(2) . . ?
C2 C1 H1C 109.5 . . ?
C2 C1 H1D 109.5 . . ?
C2 C1 H1E 109.5 . . ?
H1C C1 H1D 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
C26 C28 H28 121.4 . . ?
C29 C28 C26 117.2(3) . . ?
C29 C28 H28 121.4 . . ?
C31 C30 H30 120.1 . . ?
C31 C30 C29 119.8(4) . . ?
C29 C30 H30 120.1 . . ?
C28 C29 C30 122.0(3) . . ?
C28 C29 H29 119.0 . . ?
C30 C29 H29 119.0 . . ?
O5 C15 H15A 109.5 . . ?
O5 C15 H15B 109.5 . . ?
O5 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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
_audit_block_doi                 10.25505/fiz.icsd.cc290hc6
_database_code_depnum_ccdc_archive 'CCDC 2115637'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/acs.inorgchem.1c03258 2021
loop_
_audit_author_name
_audit_author_address
'Saiana Khandarkhaeva'
;University of Bayreuth
Germany
;
_audit_update_record             
;
2021-10-14 deposited with the CCDC.	2022-12-09 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        'Iron oxide'
_chemical_name_common            'Iron oxide'
_chemical_formula_moiety         'Fe25 O32'
_chemical_formula_sum            'Fe25 O32'
_chemical_formula_weight         1908.1
_chemical_compound_source        synthetic

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P -6 2 m'
_symmetry_space_group_name_Hall  'P -6;-2'
_symmetry_Int_Tables_number      189

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 x,y,-z
5 -y,x-y,-z
6 -x+y,-x,-z
7 y,x,-z
8 x-y,-y,-z
9 -x,-x+y,-z
10 y,x,z
11 x-y,-y,z
12 -x,-x+y,z

_cell_length_a                   13.626(3)
_cell_length_b                   13.626(3)
_cell_length_c                   2.6598(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     427.68(17)

_cell_formula_units_Z            1

_cell_measurement_reflns_used    470
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      16.57
_cell_measurement_temperature    293
_cell_measurement_pressure       65000000(1000000)

_exptl_crystal_density_diffrn    7.4086
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             906

_exptl_absorpt_coefficient_mu    1.549
_exptl_crystal_description       block
_exptl_crystal_size_max          0.002
_exptl_crystal_size_mid          0.002
_exptl_crystal_size_min          0.002
_exptl_crystal_size_rad          0.002
_exptl_crystal_colour            black
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_T_max  1
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      293
_diffrn_source                   synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         X-ray
_diffrn_radiation_wavelength     0.2885
_diffrn_radiation_monochromator  synchrotron
_diffrn_measurement_device       'customized ω-circle diffractometer'
_diffrn_measurement_device_type  'P02.2 @ Petra III (DESY)'
_diffrn_detector                 'PerkinElmer XRD1621'
_diffrn_measurement_method       'ω scans'

_diffrn_reflns_number            494
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         9.78
_diffrn_reflns_theta_full        9.78
_diffrn_measured_fraction_theta_max 0.94
_diffrn_measured_fraction_theta_full 0.94
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_limit_l_max       2
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             270
_reflns_number_gt                242
_reflns_threshold_expression     I>2σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_gt          0.0985
_refine_ls_R_factor_all          0.0559
_refine_ls_wR_factor_ref         0.1004
_refine_ls_goodness_of_fit_ref   1.46
_refine_ls_goodness_of_fit_gt    1.53
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         270
_refine_ls_number_parameters     34
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(I)+0.0004I²)
_refine_ls_hydrogen_treatment    ?
_refine_ls_shift/su_max          0.0171
_refine_ls_shift/su_mean         0.0053
_refine_diff_density_max         1.24
_refine_diff_density_min         -1.11
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression ?
_refine_ls_abs_structure_details 
;  99 of Friedel pairs used in the refinement
;
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Fe 0.1690 0.2523 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0008 0.0015 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    Jana2006
_computing_structure_refinement  Jana2006
_computing_molecular_graphics    'Diamond 3.1'
_computing_publication_material  ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0 0 0 Uiso 0.0078(16) 1 1 d . . .
Fe2 Fe 0.2036(3) 0 0 Uiso 0.0087(10) 3 1 d . . .
Fe3 Fe 0.3918(3) 0 0 Uiso 0.0068(10) 3 1 d . . .
Fe4 Fe 0.1792(3) 0.1792(3) 0.5 Uiso 0.0088(10) 3 1 d . . .
Fe5 Fe 0.4013(3) 0.2146(3) 0.5 Uiso 0.0092(9) 6 1 d . . .
Fe6 Fe 0.5939(2) 0.2051(2) 0.5 Uiso 0.0080(7) 6 1 d . . .
Fe7 Fe 0.4125(3) 0.4125(3) 0 Uiso 0.0079(10) 3 1 d . . .
O1 O 0.1066(12) 0 0.5 Uiso 0.001(4) 3 1 d . . .
O2 O 0.2939(14) 0 0.5 Uiso 0.011(5) 3 1 d . . .
O3 O 0.4936(13) 0 0.5 Uiso 0.005(4) 3 1 d . . .
O4 O 0.2762(11) 0.1546(11) 0 Uiso 0.004(3) 6 1 d . . .
O5 O 0.4701(11) 0.1592(10) 0 Uiso 0.006(3) 6 1 d . . .
O6 O 0.666667 0.333333 0 Uiso 0.001(5) 2 1 d . . .
O7 O 0.3203(13) 0.3203(13) 0.5 Uiso 0.000(4) 3 1 d . . .
O8 O 0.4895(10) 0.3368(11) 0 Uiso 0.006(3) 6 1 d . . .

#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 O1 . 1_554 1.969(12) ?
Fe1 O1 . . 1.969(12) ?
Fe1 O1 . 2_554 1.969(12) ?
Fe1 O1 . 2_555 1.969(12) ?
Fe1 O1 . 3_554 1.969(9) ?
Fe1 O1 . 3_555 1.969(9) ?
Fe2 Fe3 . . 2.565(6) ?
Fe2 O1 . 1_554 1.875(12) ?
Fe2 O1 . . 1.875(12) ?
Fe2 O2 . 1_554 1.812(13) ?
Fe2 O2 . . 1.812(13) ?
Fe2 O4 . . 1.825(13) ?
Fe2 O4 . 8_555 1.825(12) ?
Fe3 O2 . 1_554 1.883(14) ?
Fe3 O2 . . 1.883(14) ?
Fe3 O3 . 1_554 1.922(13) ?
Fe3 O3 . . 1.922(13) ?
Fe3 O5 . . 1.879(12) ?
Fe3 O5 . 8_555 1.879(12) ?
Fe4 O1 . . 2.127(5) ?
Fe4 O1 . 2_555 2.127(5) ?
Fe4 O4 . . 2.018(14) ?
Fe4 O4 . 1_556 2.018(14) ?
Fe4 O4 . 7_555 2.018(14) ?
Fe4 O4 . 7_556 2.018(14) ?
Fe4 O7 . . 1.923(13) ?
Fe5 O4 . . 1.987(10) ?
Fe5 O4 . 1_556 1.987(10) ?
Fe5 O5 . . 1.982(14) ?
Fe5 O5 . 1_556 1.982(14) ?
Fe5 O8 . . 1.996(9) ?
Fe5 O8 . 1_556 1.996(9) ?
Fe6 Fe6 . 2_655 2.629(4) ?
Fe6 Fe6 . 3_665 2.629(5) ?
Fe6 O5 . . 1.987(11) ?
Fe6 O5 . 1_556 1.987(11) ?
Fe6 O6 . . 2.018(2) ?
Fe6 O6 . 1_556 2.018(2) ?
Fe6 O8 . 2_655 1.961(16) ?
Fe6 O8 . 2_656 1.961(16) ?
Fe7 O3 . 3_664 1.846(9) ?
Fe7 O3 . 3_665 1.846(9) ?
Fe7 O7 . 1_554 1.829(9) ?
Fe7 O7 . . 1.829(9) ?
Fe7 O8 . . 1.802(19) ?
Fe7 O8 . 7_555 1.802(19) ?

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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Fe1 O1 1_554 . . 85.0(5) ?
O1 Fe1 O1 1_554 . 2_554 79.4(3) ?
O1 Fe1 O1 1_554 . 2_555 136.73(17) ?
O1 Fe1 O1 1_554 . 3_554 79.4(5) ?
O1 Fe1 O1 1_554 . 3_555 136.7(6) ?
O1 Fe1 O1 . . 2_554 136.73(17) ?
O1 Fe1 O1 . . 2_555 79.4(3) ?
O1 Fe1 O1 . . 3_554 136.7(6) ?
O1 Fe1 O1 . . 3_555 79.4(5) ?
O1 Fe1 O1 2_554 . 2_555 85.0(5) ?
O1 Fe1 O1 2_554 . 3_554 79.4(5) ?
O1 Fe1 O1 2_554 . 3_555 136.7(6) ?
O1 Fe1 O1 2_555 . 3_554 136.7(6) ?
O1 Fe1 O1 2_555 . 3_555 79.4(5) ?
O1 Fe1 O1 3_554 . 3_555 85.0(3) ?
Fe3 Fe2 O1 . . 1_554 134.8(4) ?
Fe3 Fe2 O1 . . . 134.8(4) ?
Fe3 Fe2 O2 . . 1_554 47.2(5) ?
Fe3 Fe2 O2 . . . 47.2(5) ?
Fe3 Fe2 O4 . . . 92.0(5) ?
Fe3 Fe2 O4 . . 8_555 92.0(7) ?
O1 Fe2 O1 1_554 . . 90.4(5) ?
O1 Fe2 O2 1_554 . 1_554 87.6(6) ?
O1 Fe2 O2 1_554 . . 178.0(6) ?
O1 Fe2 O4 1_554 . . 88.6(4) ?
O1 Fe2 O4 1_554 . 8_555 88.6(5) ?
O1 Fe2 O2 . . 1_554 178.0(6) ?
O1 Fe2 O2 . . . 87.6(6) ?
O1 Fe2 O4 . . . 88.6(4) ?
O1 Fe2 O4 . . 8_555 88.6(5) ?
O2 Fe2 O2 1_554 . . 94.4(7) ?
O2 Fe2 O4 1_554 . . 91.3(4) ?
O2 Fe2 O4 1_554 . 8_555 91.3(5) ?
O2 Fe2 O4 . . . 91.3(4) ?
O2 Fe2 O4 . . 8_555 91.3(5) ?
O4 Fe2 O4 . . 8_555 176.0(9) ?
Fe2 Fe3 O2 . . 1_554 44.9(4) ?
Fe2 Fe3 O2 . . . 44.9(4) ?
Fe2 Fe3 O3 . . 1_554 136.2(4) ?
Fe2 Fe3 O3 . . . 136.2(4) ?
Fe2 Fe3 O5 . . . 89.5(5) ?
Fe2 Fe3 O5 . . 8_555 89.5(7) ?
O2 Fe3 O2 1_554 . . 89.9(6) ?
O2 Fe3 O3 1_554 . 1_554 91.3(5) ?
O2 Fe3 O3 1_554 . . 178.9(6) ?
O2 Fe3 O5 1_554 . . 89.6(4) ?
O2 Fe3 O5 1_554 . 8_555 89.6(5) ?
O2 Fe3 O3 . . 1_554 178.9(6) ?
O2 Fe3 O3 . . . 91.3(5) ?
O2 Fe3 O5 . . . 89.6(4) ?
O2 Fe3 O5 . . 8_555 89.6(5) ?
O3 Fe3 O3 1_554 . . 87.6(5) ?
O3 Fe3 O5 1_554 . . 90.4(4) ?
O3 Fe3 O5 1_554 . 8_555 90.4(5) ?
O3 Fe3 O5 . . . 90.4(4) ?
O3 Fe3 O5 . . 8_555 90.4(5) ?
O5 Fe3 O5 . . 8_555 179.0(9) ?
O1 Fe4 O1 . . 2_555 72.5(6) ?
O1 Fe4 O4 . . . 77.1(5) ?
O1 Fe4 O4 . . 1_556 77.1(5) ?
O1 Fe4 O4 . . 7_555 128.1(4) ?
O1 Fe4 O4 . . 7_556 128.1(4) ?
O1 Fe4 O7 . . . 143.8(8) ?
O1 Fe4 O4 2_555 . . 128.1(4) ?
O1 Fe4 O4 2_555 . 1_556 128.1(4) ?
O1 Fe4 O4 2_555 . 7_555 77.1(5) ?
O1 Fe4 O4 2_555 . 7_556 77.1(5) ?
O1 Fe4 O7 2_555 . . 143.8(8) ?
O4 Fe4 O4 . . 1_556 82.5(5) ?
O4 Fe4 O4 . . 7_555 90.7(5) ?
O4 Fe4 O4 . . 7_556 151.7(5) ?
O4 Fe4 O7 . . . 75.9(6) ?
O4 Fe4 O4 1_556 . 7_555 151.7(5) ?
O4 Fe4 O4 1_556 . 7_556 90.7(5) ?
O4 Fe4 O7 1_556 . . 75.9(6) ?
O4 Fe4 O4 7_555 . 7_556 82.5(5) ?
O4 Fe4 O7 7_555 . . 75.9(6) ?
O4 Fe4 O7 7_556 . . 75.9(6) ?
O4 Fe5 O4 . . 1_556 84.0(4) ?
O4 Fe5 O5 . . . 82.3(5) ?
O4 Fe5 O5 . . 1_556 139.9(5) ?
O4 Fe5 O8 . . . 86.1(4) ?
O4 Fe5 O8 . . 1_556 145.5(7) ?
O4 Fe5 O5 1_556 . . 139.9(5) ?
O4 Fe5 O5 1_556 . 1_556 82.3(5) ?
O4 Fe5 O8 1_556 . . 145.5(7) ?
O4 Fe5 O8 1_556 . 1_556 86.1(4) ?
O5 Fe5 O5 . . 1_556 84.3(5) ?
O5 Fe5 O8 . . . 70.6(6) ?
O5 Fe5 O8 . . 1_556 124.2(5) ?
O5 Fe5 O8 1_556 . . 124.2(5) ?
O5 Fe5 O8 1_556 . 1_556 70.6(6) ?
O8 Fe5 O8 . . 1_556 83.5(3) ?
Fe6 Fe6 Fe6 2_655 . 3_665 60.00(15) ?
Fe6 Fe6 O5 2_655 . . 128.0(3) ?
Fe6 Fe6 O5 2_655 . 1_556 128.0(3) ?
Fe6 Fe6 O6 2_655 . . 49.35(7) ?
Fe6 Fe6 O6 2_655 . 1_556 49.35(7) ?
Fe6 Fe6 O8 2_655 . 2_655 83.4(4) ?
Fe6 Fe6 O8 2_655 . 2_656 83.4(4) ?
Fe6 Fe6 O5 3_665 . . 87.0(5) ?
Fe6 Fe6 O5 3_665 . 1_556 87.0(5) ?
Fe6 Fe6 O6 3_665 . . 49.35(8) ?
Fe6 Fe6 O6 3_665 . 1_556 49.35(8) ?
Fe6 Fe6 O8 3_665 . 2_655 124.8(5) ?
Fe6 Fe6 O8 3_665 . 2_656 124.8(5) ?
O5 Fe6 O5 . . 1_556 84.0(4) ?
O5 Fe6 O6 . . . 78.7(3) ?
O5 Fe6 O6 . . 1_556 133.3(5) ?
O5 Fe6 O8 . . 2_655 85.3(5) ?
O5 Fe6 O8 . . 2_656 145.8(6) ?
O5 Fe6 O6 1_556 . . 133.3(5) ?
O5 Fe6 O6 1_556 . 1_556 78.7(3) ?
O5 Fe6 O8 1_556 . 2_655 145.8(6) ?
O5 Fe6 O8 1_556 . 2_656 85.3(5) ?
O6 Fe6 O6 . . 1_556 82.44(10) ?
O6 Fe6 O8 . . 2_655 75.5(5) ?
O6 Fe6 O8 . . 2_656 130.1(4) ?
O6 Fe6 O8 1_556 . 2_655 130.1(4) ?
O6 Fe6 O8 1_556 . 2_656 75.5(5) ?
O8 Fe6 O8 2_655 . 2_656 85.4(6) ?
O3 Fe7 O3 3_664 . 3_665 92.2(4) ?
O3 Fe7 O7 3_664 . 1_554 87.2(4) ?
O3 Fe7 O7 3_664 . . 179.4(4) ?
O3 Fe7 O8 3_664 . . 89.8(7) ?
O3 Fe7 O8 3_664 . 7_555 89.8(7) ?
O3 Fe7 O7 3_665 . 1_554 179.4(4) ?
O3 Fe7 O7 3_665 . . 87.2(4) ?
O3 Fe7 O8 3_665 . . 89.8(7) ?
O3 Fe7 O8 3_665 . 7_555 89.8(7) ?
O7 Fe7 O7 1_554 . . 93.3(4) ?
O7 Fe7 O8 1_554 . . 90.2(7) ?
O7 Fe7 O8 1_554 . 7_555 90.2(7) ?
O7 Fe7 O8 . . . 90.2(7) ?
O7 Fe7 O8 . . 7_555 90.2(7) ?
O8 Fe7 O8 . . 7_555 179.4(5) ?
Fe1 O1 Fe1 . . 1_556 85.0(6) ?
Fe1 O1 Fe2 . . . 92.33(9) ?
Fe1 O1 Fe2 . . 1_556 177.3(7) ?
Fe1 O1 Fe4 . . . 85.4(4) ?
Fe1 O1 Fe4 . . 3_555 85.4(4) ?
Fe1 O1 Fe2 1_556 . . 177.3(7) ?
Fe1 O1 Fe2 1_556 . 1_556 92.33(9) ?
Fe1 O1 Fe4 1_556 . . 85.4(4) ?
Fe1 O1 Fe4 1_556 . 3_555 85.4(4) ?
Fe2 O1 Fe2 . . 1_556 90.4(7) ?
Fe2 O1 Fe4 . . . 94.4(3) ?
Fe2 O1 Fe4 . . 3_555 94.4(3) ?
Fe2 O1 Fe4 1_556 . . 94.4(3) ?
Fe2 O1 Fe4 1_556 . 3_555 94.4(3) ?
Fe4 O1 Fe4 . . 3_555 167.5(9) ?
Fe2 O2 Fe2 . . 1_556 94.4(9) ?
Fe2 O2 Fe3 . . . 87.87(14) ?
Fe2 O2 Fe3 . . 1_556 177.7(9) ?
Fe2 O2 Fe3 1_556 . . 177.7(9) ?
Fe2 O2 Fe3 1_556 . 1_556 87.87(14) ?
Fe3 O2 Fe3 . . 1_556 89.9(8) ?
Fe3 O3 Fe3 . . 1_556 87.6(7) ?
Fe3 O3 Fe7 . . 2_655 90.12(16) ?
Fe3 O3 Fe7 . . 2_656 177.7(8) ?
Fe3 O3 Fe7 1_556 . 2_655 177.7(8) ?
Fe3 O3 Fe7 1_556 . 2_656 90.12(16) ?
Fe7 O3 Fe7 2_655 . 2_656 92.2(8) ?
Fe2 O4 Fe4 . . 1_554 99.8(5) ?
Fe2 O4 Fe4 . . . 99.8(5) ?
Fe2 O4 Fe5 . . 1_554 109.5(7) ?
Fe2 O4 Fe5 . . . 109.5(7) ?
Fe4 O4 Fe4 1_554 . . 82.5(7) ?
Fe4 O4 Fe5 1_554 . 1_554 89.4(2) ?
Fe4 O4 Fe5 1_554 . . 150.6(8) ?
Fe4 O4 Fe5 . . 1_554 150.6(8) ?
Fe4 O4 Fe5 . . . 89.4(2) ?
Fe5 O4 Fe5 1_554 . . 84.0(5) ?
Fe3 O5 Fe5 . . 1_554 109.6(5) ?
Fe3 O5 Fe5 . . . 109.6(5) ?
Fe3 O5 Fe6 . . 1_554 105.5(7) ?
Fe3 O5 Fe6 . . . 105.5(7) ?
Fe5 O5 Fe5 1_554 . . 84.3(7) ?
Fe5 O5 Fe6 1_554 . 1_554 85.4(2) ?
Fe5 O5 Fe6 1_554 . . 144.9(7) ?
Fe5 O5 Fe6 . . 1_554 144.9(7) ?
Fe5 O5 Fe6 . . . 85.4(2) ?
Fe6 O5 Fe6 1_554 . . 84.0(6) ?
Fe6 O6 Fe6 1_554 . . 82.44(7) ?
Fe6 O6 Fe6 1_554 . 2_654 81.29(10) ?
Fe6 O6 Fe6 1_554 . 2_655 135.82(16) ?
Fe6 O6 Fe6 1_554 . 3_664 81.29(11) ?
Fe6 O6 Fe6 1_554 . 3_665 135.82(13) ?
Fe6 O6 Fe6 . . 2_654 135.82(16) ?
Fe6 O6 Fe6 . . 2_655 81.29(10) ?
Fe6 O6 Fe6 . . 3_664 135.82(13) ?
Fe6 O6 Fe6 . . 3_665 81.29(11) ?
Fe6 O6 Fe6 2_654 . 2_655 82.44(8) ?
Fe6 O6 Fe6 2_654 . 3_664 81.29(15) ?
Fe6 O6 Fe6 2_654 . 3_665 135.82(13) ?
Fe6 O6 Fe6 2_655 . 3_664 135.82(13) ?
Fe6 O6 Fe6 2_655 . 3_665 81.29(15) ?
Fe6 O6 Fe6 3_664 . 3_665 82.44(12) ?
Fe4 O7 Fe7 . . . 133.3(3) ?
Fe4 O7 Fe7 . . 1_556 133.3(3) ?
Fe7 O7 Fe7 . . 1_556 93.3(6) ?
Fe5 O8 Fe5 1_554 . . 83.5(4) ?
Fe5 O8 Fe6 1_554 . 3_664 87.8(3) ?
Fe5 O8 Fe6 1_554 . 3_665 149.9(10) ?
Fe5 O8 Fe7 1_554 . . 101.4(6) ?
Fe5 O8 Fe6 . . 3_664 149.9(10) ?
Fe5 O8 Fe6 . . 3_665 87.8(3) ?
Fe5 O8 Fe7 . . . 101.4(6) ?
Fe6 O8 Fe6 3_664 . 3_665 85.4(5) ?
Fe6 O8 Fe7 3_664 . . 108.6(6) ?
Fe6 O8 Fe7 3_665 . . 108.6(6) ?

# start Validation Reply Form
_vrf_ATOM007_I                   
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: Due to incompleteness of the dataset thermal parameters were
 refined in isotropic approximation.
;
_vrf_PLAT029_I                   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.940 Why?  
RESPONSE: The dataset was incomplete since the data were collected in
 a diamond anvil cell metallic body of which shadows
 more than 60% of the reflections.
;
_vrf_PLAT090_I                   
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       5.03 Note  
RESPONSE: The dataset was incomplete since the data were collected in
 a diamond anvil cell metallic body of which shadows
 more than 60% of the reflections.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_NA520_NadiaArif_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2115638'
loop_
_audit_author_name
_audit_author_address
'Dr. Sajida Noureen'
;Materials Chemistry Laboratory, Institute of Chemistry  The Islamia University of Bahawalpur, 
Pakistan
;

_audit_update_record             
;
2021-10-14 deposited with the CCDC.	2022-12-09 downloaded from the CCDC.
;
_publcif_datablock.id            {8d472fd7-55db-4776-9674-c409d6afc10e}
# publcif _publ_body_element loop end
_audit_creation_date             2019-08-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C30 H20 N2 O6, C H4 O'
_chemical_formula_sum            'C31 H24 N2 O7'
_chemical_formula_weight         536.55
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.1201(7)
_cell_length_b                   11.5487(7)
_cell_length_c                   12.5810(8)
_cell_angle_alpha                93.498(2)
_cell_angle_beta                 96.303(3)
_cell_angle_gamma                100.317(3)
_cell_volume                     1291.38(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6417
_cell_measurement_theta_max      25.09
_cell_measurement_temperature    297(2)
_cell_measurement_theta_min      2.29
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6674
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0840 before and 0.0587 after correction.
The Ratio of minimum to maximum transmission is 0.8951.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.3797
_exptl_crystal_colour            colorless
_exptl_crystal_description       block
_exptl_crystal_F_000             560.3214
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.168
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            35003
_diffrn_reflns_theta_full        25.0000
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.29
_diffrn_ambient_temperature      297.15
_diffrn_measured_fraction_theta_full 0.9952
_diffrn_measured_fraction_theta_max 0.9948
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                3085
_reflns_number_total             5884
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         0.3515
_refine_diff_density_min         -0.3485
_refine_diff_density_rms         0.0839
_refine_ls_d_res_high            0.7700
_refine_ls_d_res_low             8.9046
_refine_ls_goodness_of_fit_ref   1.2177
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    42
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5884
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1369
_refine_ls_R_factor_gt           0.0637
_refine_ls_restrained_S_all      1.2177
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1107P)²+0.1322P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1625
_refine_ls_wR_factor_ref         0.2479
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Rotating group:
 N1(H1a,H1b)
2.b Ternary CH refined with riding coordinates:
 C17(H17)
2.c Secondary CH2 refined with riding coordinates:
 C10(H10a,H10b)
2.d Aromatic/amide H refined with riding coordinates:
 C26(H26), C28(H28), C29(H29), C15(H15), C14(H14), C13(H13), C12(H12), C5(H5),
 C4(H4), C3(H3), C2(H2), C7(H7)
2.e Idealised Me refined as rotating group:
 C30(H30a,H30b,H30c), C31(H31a,H31b,H31c)
2.f Idealised tetrahedral OH refined as rotating group:
 O7(H7a)
;
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_refinement_flags_posn
O6 O 0.4203(2) 0.45197(15) 0.27500(14) 0.0471(5) Uani 1.000000 .
N1 N 0.5820(3) 0.4699(2) 0.1548(2) 0.0593(7) Uani 1.000000 .
O1 O 0.1255(2) 0.31159(17) 0.06440(16) 0.0552(5) Uani 1.000000 .
O3 O 0.2458(2) 0.65549(15) 0.22250(16) 0.0548(6) Uani 1.000000 .
O4 O 0.2395(2) 0.54416(16) 0.54595(15) 0.0540(5) Uani 1.000000 .
O5 O 0.3788(3) 0.72272(18) 0.56222(17) 0.0676(7) Uani 1.000000 .
O2 O 0.2545(3) 0.4790(2) 0.02479(18) 0.0692(6) Uani 1.000000 .
C16 C 0.4309(3) 0.7950(2) 0.3267(2) 0.0424(6) Uani 1.000000 .
C11 C 0.3028(3) 0.7727(2) 0.2515(2) 0.0452(7) Uani 1.000000 .
C19 C 0.3683(3) 0.4889(2) 0.36654(19) 0.0387(6) Uani 1.000000 .
C18 C 0.4066(3) 0.5998(2) 0.4120(2) 0.0407(6) Uani 1.000000 .
C25 C 0.2662(3) 0.3980(2) 0.40789(19) 0.0405(6) Uani 1.000000 .
C29 C 0.2283(3) 0.2808(2) 0.3656(2) 0.0457(7) Uani 1.000000 .
C21 C 0.5791(3) 0.6393(2) 0.2769(2) 0.0443(7) Uani 1.000000 .
C20 C 0.5306(3) 0.5271(2) 0.2349(2) 0.0439(6) Uani 1.000000 .
C17 C 0.5081(3) 0.6958(2) 0.3659(2) 0.0431(6) Uani 1.000000 .
C24 C 0.1995(3) 0.4312(2) 0.4962(2) 0.0448(7) Uani 1.000000 .
C23 C 0.3457(3) 0.6293(2) 0.5097(2) 0.0489(7) Uani 1.000000 .
N2 N 0.7933(4) 0.7634(3) 0.1951(3) 0.0789(9) Uani 1.000000 .
C9 C 0.1570(3) 0.4328(3) 0.0740(2) 0.0481(7) Uani 1.000000 .
C12 C 0.2405(4) 0.8646(2) 0.2112(2) 0.0565(8) Uani 1.000000 .
C1 C 0.0156(3) 0.2473(3) 0.1149(2) 0.0503(7) Uani 1.000000 .
C13 C 0.3048(4) 0.9790(3) 0.2478(3) 0.0651(9) Uani 1.000000 .
C15 C 0.4906(4) 0.9116(2) 0.3620(3) 0.0569(8) Uani 1.000000 .
C22 C 0.6975(4) 0.7084(3) 0.2328(2) 0.0531(7) Uani 1.000000 .
C8 C 0.0698(3) 0.4934(2) 0.1400(2) 0.0471(7) Uani 1.000000 .
C26 C 0.0928(4) 0.3529(3) 0.5378(2) 0.0551(8) Uani 1.000000 .
C28 C 0.1245(3) 0.2019(2) 0.4090(2) 0.0528(7) Uani 1.000000 .
C6 C -0.0721(3) 0.3050(3) 0.1764(2) 0.0507(7) Uani 1.000000 .
C7 C -0.0395(3) 0.4313(3) 0.1874(2) 0.0518(7) Uani 1.000000 .
C10 C 0.1100(3) 0.6253(2) 0.1499(3) 0.0570(8) Uani 1.000000 .
C14 C 0.4275(4) 1.0041(3) 0.3230(3) 0.0673(9) Uani 1.000000 .
C27 C 0.0538(4) 0.2372(3) 0.4951(2) 0.0553(8) Uani 1.000000 .
O7 O 0.4213(4) 0.2365(3) 0.0515(3) 0.1238(11) Uani 1.000000 .
C5 C -0.1823(4) 0.2349(3) 0.2256(3) 0.0709(10) Uani 1.000000 .
C2 C -0.0034(4) 0.1266(3) 0.1018(3) 0.0701(10) Uani 1.000000 .
C30 C -0.0635(5) 0.1505(3) 0.5389(3) 0.0823(12) Uani 1.000000 .
C3 C -0.1110(5) 0.0606(3) 0.1508(3) 0.0828(12) Uani 1.000000 .
C4 C -0.2003(5) 0.1140(4) 0.2121(3) 0.0870(12) Uani 1.000000 .
C31 C 0.4996(7) 0.1773(6) -0.0078(4) 0.154(3) Uani 1.000000 .
H26 H 0.0467(4) 0.3781(3) 0.5950(2) 0.0661(9) Uiso 1.000000 R
H28 H 0.1009(3) 0.1237(2) 0.3806(2) 0.0633(9) Uiso 1.000000 R
H29 H 0.2734(3) 0.2557(2) 0.3077(2) 0.0548(8) Uiso 1.000000 R
H15 H 0.5750(4) 0.9285(2) 0.4131(3) 0.0683(10) Uiso 1.000000 R
H14 H 0.4685(4) 1.0819(3) 0.3480(3) 0.0807(11) Uiso 1.000000 R
H13 H 0.2635(4) 1.0406(3) 0.2205(3) 0.0782(11) Uiso 1.000000 R
H12 H 0.1562(4) 0.8491(2) 0.1601(2) 0.0679(10) Uiso 1.000000 R
H5 H -0.2432(4) 0.2700(3) 0.2672(3) 0.0851(12) Uiso 1.000000 R
H4 H -0.2738(5) 0.0676(4) 0.2448(3) 0.1044(15) Uiso 1.000000 R
H3 H -0.1245(5) -0.0213(3) 0.1430(3) 0.0994(14) Uiso 1.000000 R
H2 H 0.0563(4) 0.0905(3) 0.0600(3) 0.0841(12) Uiso 1.000000 R
H1a H 0.5123(9) 0.4137(13) 0.1245(12) 0.0711(8) Uiso 1.000000 GR
H1b H 0.608(2) 0.5191(5) 0.1085(10) 0.0711(8) Uiso 1.000000 GR
H17 H 0.5890(3) 0.7308(2) 0.4226(2) 0.0517(8) Uiso 1.000000 R
H7 H -0.0960(3) 0.4714(3) 0.2287(2) 0.0621(9) Uiso 1.000000 R
H10a H 0.0307(3) 0.6593(2) 0.1777(3) 0.0684(10) Uiso 1.000000 R
H10b H 0.1254(3) 0.6545(2) 0.0805(3) 0.0684(10) Uiso 1.000000 R
H7a H 0.345(4) 0.246(5) 0.0148(14) 0.1857(17) Uiso 1.000000 GR
H30a H -0.0219(10) 0.1271(19) 0.6059(11) 0.1234(17) Uiso 1.000000 GR
H30b H -0.1480(14) 0.1867(9) 0.550(2) 0.1234(17) Uiso 1.000000 GR
H30c H -0.095(2) 0.0822(11) 0.4887(11) 0.1234(17) Uiso 1.000000 GR
H31a H 0.4325(9) 0.127(3) -0.063(3) 0.232(4) Uiso 1.000000 GR
H31b H 0.570(4) 0.2320(6) -0.040(3) 0.232(4) Uiso 1.000000 GR
H31c H 0.553(5) 0.130(4) 0.0369(9) 0.232(4) Uiso 1.000000 GR


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
O6 C19 1.366(3) . ?
O6 C20 1.368(3) . ?
N1 C20 1.344(3) . ?
N1 H1a 0.8600 . ?
N1 H1b 0.8600 . ?
O1 C9 1.372(3) . ?
O1 C1 1.374(3) . ?
O3 C11 1.371(3) . ?
O3 C10 1.431(3) . ?
O4 C24 1.381(3) . ?
O4 C23 1.387(3) . ?
O5 C23 1.202(3) . ?
O2 C9 1.204(3) . ?
C16 C11 1.395(4) . ?
C16 C17 1.527(4) . ?
C16 C15 1.385(4) . ?
C11 C12 1.388(4) . ?
C19 C18 1.341(3) . ?
C19 C25 1.436(3) . ?
C18 C17 1.500(4) . ?
C18 C23 1.450(4) . ?
C25 C29 1.393(4) . ?
C25 C24 1.389(4) . ?
C29 C28 1.375(4) . ?
C29 H29 0.9300 . ?
C21 C20 1.346(4) . ?
C21 C17 1.523(4) . ?
C21 C22 1.409(4) . ?
C17 H17 0.9800 . ?
C24 C26 1.376(4) . ?
N2 C22 1.150(4) . ?
C9 C8 1.445(4) . ?
C12 C13 1.375(4) . ?
C12 H12 0.9300 . ?
C1 C6 1.394(4) . ?
C1 C2 1.371(4) . ?
C13 C14 1.360(5) . ?
C13 H13 0.9300 . ?
C15 C14 1.392(4) . ?
C15 H15 0.9300 . ?
C8 C7 1.338(4) . ?
C8 C10 1.496(4) . ?
C26 C27 1.378(4) . ?
C26 H26 0.9300 . ?
C28 C27 1.395(4) . ?
C28 H28 0.9300 . ?
C6 C7 1.431(4) . ?
C6 C5 1.398(4) . ?
C7 H7 0.9300 . ?
C10 H10a 0.9700 . ?
C10 H10b 0.9700 . ?
C14 H14 0.9300 . ?
C27 C30 1.504(4) . ?
O7 C31 1.328(5) . ?
O7 H7a 0.8200 . ?
C5 C4 1.374(5) . ?
C5 H5 0.9300 . ?
C2 C3 1.359(5) . ?
C2 H2 0.9300 . ?
C30 H30a 0.9600 . ?
C30 H30b 0.9600 . ?
C30 H30c 0.9600 . ?
C3 C4 1.377(6) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C31 H31a 0.9600 . ?
C31 H31b 0.9600 . ?
C31 H31c 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
C20 O6 C19 118.5(2) . . ?
H1a N1 C20 109.7 . . ?
H1b N1 C20 108.7 . . ?
H1b N1 H1a 109.5 . . ?
C1 O1 C9 122.6(2) . . ?
C10 O3 C11 118.3(2) . . ?
C23 O4 C24 121.8(2) . . ?
C17 C16 C11 121.8(2) . . ?
C15 C16 C11 117.7(2) . . ?
C15 C16 C17 120.4(3) . . ?
C16 C11 O3 115.0(2) . . ?
C12 C11 O3 124.0(3) . . ?
C12 C11 C16 120.9(2) . . ?
C18 C19 O6 123.2(2) . . ?
C25 C19 O6 113.4(2) . . ?
C25 C19 C18 123.4(2) . . ?
C17 C18 C19 123.2(2) . . ?
C23 C18 C19 118.6(2) . . ?
C23 C18 C17 118.2(2) . . ?
C29 C25 C19 125.1(2) . . ?
C24 C25 C19 116.8(2) . . ?
C24 C25 C29 118.2(2) . . ?
C28 C29 C25 120.2(3) . . ?
H29 C29 C25 119.90(15) . . ?
H29 C29 C28 119.90(16) . . ?
C17 C21 C20 123.2(2) . . ?
C22 C21 C20 117.9(3) . . ?
C22 C21 C17 118.9(2) . . ?
N1 C20 O6 109.8(2) . . ?
C21 C20 O6 122.1(2) . . ?
C21 C20 N1 128.0(3) . . ?
C18 C17 C16 114.0(2) . . ?
C21 C17 C16 111.7(2) . . ?
C21 C17 C18 108.2(2) . . ?
H17 C17 C16 107.54(14) . . ?
H17 C17 C18 107.54(13) . . ?
H17 C17 C21 107.54(14) . . ?
C25 C24 O4 120.9(2) . . ?
C26 C24 O4 117.6(2) . . ?
C26 C24 C25 121.5(3) . . ?
O5 C23 O4 116.6(3) . . ?
C18 C23 O4 118.1(2) . . ?
C18 C23 O5 125.2(3) . . ?
O2 C9 O1 116.4(3) . . ?
C8 C9 O1 117.7(3) . . ?
C8 C9 O2 125.8(3) . . ?
C13 C12 C11 119.2(3) . . ?
H12 C12 C11 120.41(17) . . ?
H12 C12 C13 120.41(19) . . ?
C6 C1 O1 120.1(3) . . ?
C2 C1 O1 117.5(3) . . ?
C2 C1 C6 122.3(3) . . ?
C14 C13 C12 121.6(3) . . ?
H13 C13 C12 119.20(19) . . ?
H13 C13 C14 119.20(18) . . ?
C14 C15 C16 121.6(3) . . ?
H15 C15 C16 119.20(18) . . ?
H15 C15 C14 119.2(2) . . ?
N2 C22 C21 178.7(3) . . ?
C7 C8 C9 119.9(3) . . ?
C10 C8 C9 115.9(3) . . ?
C10 C8 C7 124.2(3) . . ?
C27 C26 C24 120.3(3) . . ?
H26 C26 C24 119.83(17) . . ?
H26 C26 C27 119.83(18) . . ?
C27 C28 C29 121.2(3) . . ?
H28 C28 C29 119.39(16) . . ?
H28 C28 C27 119.39(17) . . ?
C7 C6 C1 117.7(3) . . ?
C5 C6 C1 117.5(3) . . ?
C5 C6 C7 124.8(3) . . ?
C6 C7 C8 121.9(3) . . ?
H7 C7 C8 119.03(17) . . ?
H7 C7 C6 119.03(17) . . ?
C8 C10 O3 106.2(2) . . ?
H10a C10 O3 110.49(16) . . ?
H10a C10 C8 110.49(17) . . ?
H10b C10 O3 110.49(16) . . ?
H10b C10 C8 110.49(16) . . ?
H10b C10 H10a 108.7 . . ?
C15 C14 C13 118.9(3) . . ?
H14 C14 C13 120.53(18) . . ?
H14 C14 C15 120.5(2) . . ?
C28 C27 C26 118.5(3) . . ?
C30 C27 C26 121.2(3) . . ?
C30 C27 C28 120.3(3) . . ?
H7a O7 C31 109.5 . . ?
C4 C5 C6 119.7(3) . . ?
H5 C5 C6 120.2(2) . . ?
H5 C5 C4 120.2(2) . . ?
C3 C2 C1 118.9(4) . . ?
H2 C2 C1 120.5(2) . . ?
H2 C2 C3 120.5(2) . . ?
H30a C30 C27 109.5 . . ?
H30b C30 C27 109.5 . . ?
H30b C30 H30a 109.5 . . ?
H30c C30 C27 109.5 . . ?
H30c C30 H30a 109.5 . . ?
H30c C30 H30b 109.5 . . ?
C4 C3 C2 120.6(4) . . ?
H3 C3 C2 119.7(2) . . ?
H3 C3 C4 119.7(2) . . ?
C3 C4 C5 120.9(3) . . ?
H4 C4 C5 119.5(2) . . ?
H4 C4 C3 119.5(2) . . ?
H31a C31 O7 109.5 . . ?
H31b C31 O7 109.5 . . ?
H31b C31 H31a 109.5 . . ?
H31c C31 O7 109.5 . . ?
H31c C31 H31a 109.5 . . ?
H31c C31 H31b 109.5 . . ?


_olex2_submission_special_instructions 'No special instructions were received'

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