# Electronic Supplementary Material (ESI) for RSC Advances.
# 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. 
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data_KA1115_0m
_database_code_depnum_ccdc_archive 'CCDC 2149813'
loop_
_audit_author_name
_audit_author_address
'Shaik Anwar'
;Vignans Foundation for Science Technology and Research
India
;
_audit_update_record             
;
2022-02-03 deposited with the CCDC.	2023-09-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H22 Br N O6'
_chemical_formula_sum            'C34 H22 Br N O6'
_chemical_formula_weight         620.43

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.187(11)
_cell_length_b                   12.588(12)
_cell_length_c                   18.681(16)
_cell_angle_alpha                90
_cell_angle_beta                 106.238(14)
_cell_angle_gamma                90
_cell_volume                     2751(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7883
_cell_measurement_theta_min      2.367
_cell_measurement_theta_max      28.240

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_F_000             1264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.290
_exptl_absorpt_coefficient_mu    1.544
_shelx_estimated_absorpt_T_min   0.622
_shelx_estimated_absorpt_T_max   0.663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5318
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25649
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.271
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4841
_reflns_number_gt                3417
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0348P)²+3.9617P] 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         4841
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0586
_refine_ls_wR_factor_ref         0.1293
_refine_ls_wR_factor_gt          0.1161
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_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
Br1 Br 0.03977(5) 0.13083(5) 0.57779(3) 0.0806(2) Uani 1 1 d . . . . .
O1 O 0.4754(3) 0.5212(3) 0.1966(2) 0.0953(13) Uani 1 1 d . . . . .
O2 O 0.5799(3) 0.5694(3) 0.3030(2) 0.0801(10) Uani 1 1 d . . . . .
O3 O 0.3642(2) 0.1728(2) 0.31944(15) 0.0607(8) Uani 1 1 d . . . . .
O4 O 0.5227(2) 0.3754(2) 0.53319(14) 0.0524(7) Uani 1 1 d . . . . .
O5 O 0.2139(3) 0.3133(3) 0.22878(15) 0.0699(9) Uani 1 1 d . . . . .
O6 O 0.1851(3) 0.5731(3) 0.40160(18) 0.0707(9) Uani 1 1 d . . . . .
N1 N 0.5031(3) 0.5172(3) 0.2633(2) 0.0558(9) Uani 1 1 d . . . . .
C1 C 0.4332(3) 0.4428(4) 0.2967(2) 0.0516(11) Uani 1 1 d . . . . .
H1 H 0.404040 0.385134 0.261267 0.062 Uiso 1 1 calc R U . . .
C2 C 0.5059(3) 0.3961(3) 0.3671(2) 0.0459(10) Uani 1 1 d . . . . .
H2 H 0.531927 0.455414 0.401663 0.055 Uiso 1 1 calc R U . . .
C3 C 0.4337(3) 0.3215(3) 0.40409(17) 0.0301(7) Uani 1 1 d . . . . .
C4 C 0.3237(3) 0.3789(3) 0.40723(17) 0.0332(8) Uani 1 1 d . . . . .
H4 H 0.351650 0.438067 0.441575 0.040 Uiso 1 1 calc R U . . .
C5 C 0.2538(3) 0.4346(3) 0.33464(19) 0.0374(8) Uani 1 1 d . . . . .
C6 C 0.3332(3) 0.5065(3) 0.30578(19) 0.0403(9) Uani 1 1 d . . . . .
H6A H 0.291755 0.536887 0.258208 0.048 Uiso 1 1 calc R U . . .
H6B H 0.360483 0.564136 0.340659 0.048 Uiso 1 1 calc R U . . .
C7 C 0.6132(3) 0.3404(3) 0.3597(2) 0.0392(9) Uani 1 1 d . . . . .
C8 C 0.6161(3) 0.2749(4) 0.3022(2) 0.0512(11) Uani 1 1 d . . . . .
H8 H 0.550875 0.267292 0.262357 0.061 Uiso 1 1 calc R U . . .
C9 C 0.7138(4) 0.2196(4) 0.3019(3) 0.0663(13) Uani 1 1 d . . . . .
H9 H 0.714051 0.174959 0.262306 0.080 Uiso 1 1 calc R U . . .
C10 C 0.8103(4) 0.2311(4) 0.3603(3) 0.0773(16) Uani 1 1 d . . . . .
H10 H 0.876194 0.193290 0.361031 0.093 Uiso 1 1 calc R U . . .
C11 C 0.8091(4) 0.2980(5) 0.4172(3) 0.0735(15) Uani 1 1 d . . . . .
H11 H 0.874991 0.307064 0.456438 0.088 Uiso 1 1 calc R U . . .
C12 C 0.7119(3) 0.3519(3) 0.4173(2) 0.0521(11) Uani 1 1 d . . . . .
H12 H 0.712262 0.397152 0.456686 0.062 Uiso 1 1 calc R U . . .
C13 C 0.4282(3) 0.2070(3) 0.37591(18) 0.0361(8) Uani 1 1 d . . . . .
C14 C 0.5162(3) 0.1446(3) 0.42925(18) 0.0344(8) Uani 1 1 d . . . . .
C15 C 0.5552(4) 0.0442(3) 0.4211(2) 0.0517(10) Uani 1 1 d . . . . .
H15 H 0.523631 0.004441 0.378311 0.062 Uiso 1 1 calc R U . . .
C16 C 0.6421(4) 0.0047(4) 0.4781(3) 0.0645(13) Uani 1 1 d . . . . .
H16 H 0.670805 -0.062627 0.473518 0.077 Uiso 1 1 calc R U . . .
C17 C 0.6881(4) 0.0626(4) 0.5421(3) 0.0624(13) Uani 1 1 d . . . . .
H17 H 0.746552 0.033045 0.579937 0.075 Uiso 1 1 calc R U . . .
C18 C 0.6498(3) 0.1627(3) 0.5513(2) 0.0504(10) Uani 1 1 d . . . . .
H18 H 0.680727 0.201534 0.594557 0.060 Uiso 1 1 calc R U . . .
C19 C 0.5626(3) 0.2035(3) 0.49273(18) 0.0344(8) Uani 1 1 d . . . . .
C20 C 0.5100(3) 0.3082(3) 0.48537(18) 0.0348(8) Uani 1 1 d . . . . .
C21 C 0.2517(3) 0.3146(3) 0.44609(18) 0.0339(8) Uani 1 1 d . . . . .
C22 C 0.2536(3) 0.3426(3) 0.5176(2) 0.0475(10) Uani 1 1 d . . . . .
H22 H 0.298698 0.399557 0.540265 0.057 Uiso 1 1 calc R U . . .
C23 C 0.1907(4) 0.2887(4) 0.5564(2) 0.0562(11) Uani 1 1 d . . . . .
H23 H 0.193408 0.308750 0.604789 0.067 Uiso 1 1 calc R U . . .
C24 C 0.1242(3) 0.2053(3) 0.5233(2) 0.0458(10) Uani 1 1 d . . . . .
C25 C 0.1202(3) 0.1746(3) 0.4527(2) 0.0435(9) Uani 1 1 d . . . . .
H25 H 0.074795 0.117483 0.430572 0.052 Uiso 1 1 calc R U . . .
C26 C 0.1843(3) 0.2292(3) 0.41412(19) 0.0380(9) Uani 1 1 d . . . . .
H26 H 0.181948 0.208178 0.365998 0.046 Uiso 1 1 calc R U . . .
C27 C 0.1636(3) 0.5029(4) 0.3567(2) 0.0487(10) Uani 1 1 d . . . . .
C28 C 0.0494(3) 0.4662(4) 0.3129(3) 0.0545(12) Uani 1 1 d . . . . .
C29 C -0.0564(4) 0.5028(5) 0.3167(3) 0.0841(17) Uani 1 1 d . . . . .
H29 H -0.063376 0.555270 0.350160 0.101 Uiso 1 1 calc R U . . .
C30 C -0.1512(5) 0.4562(6) 0.2675(5) 0.109(3) Uani 1 1 d . . . . .
H30 H -0.223797 0.478892 0.267455 0.131 Uiso 1 1 calc R U . . .
C31 C -0.1409(5) 0.3793(6) 0.2200(4) 0.103(3) Uani 1 1 d . . . . .
H31 H -0.207022 0.350562 0.188163 0.123 Uiso 1 1 calc R U . . .
C32 C -0.0378(4) 0.3417(4) 0.2164(3) 0.0738(16) Uani 1 1 d . . . . .
H32 H -0.032216 0.288313 0.183182 0.089 Uiso 1 1 calc R U . . .
C33 C 0.0589(3) 0.3873(4) 0.2650(2) 0.0536(11) Uani 1 1 d . . . . .
C34 C 0.1794(3) 0.3666(3) 0.2709(2) 0.0470(10) 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
Br1 C24 1.886(4) . ?
O1 N1 1.197(5) . ?
O2 N1 1.212(5) . ?
O3 C13 1.203(4) . ?
O4 C20 1.208(4) . ?
O5 C34 1.196(5) . ?
O6 C27 1.196(5) . ?
N1 C1 1.514(5) . ?
C1 C2 1.487(5) . ?
C1 C6 1.506(5) . ?
C1 H1 0.9800 . ?
C2 C7 1.524(5) . ?
C2 C3 1.572(5) . ?
C2 H2 0.9800 . ?
C3 C13 1.531(5) . ?
C3 C4 1.539(5) . ?
C3 C20 1.552(5) . ?
C4 C21 1.519(5) . ?
C4 C5 1.552(5) . ?
C4 H4 0.9800 . ?
C5 C6 1.529(5) . ?
C5 C34 1.539(5) . ?
C5 C27 1.540(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.361(6) . ?
C7 C12 1.379(5) . ?
C8 C9 1.380(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.370(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.360(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.366(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.470(5) . ?
C14 C15 1.374(5) . ?
C14 C19 1.379(5) . ?
C15 C16 1.368(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.378(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.371(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.393(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.455(5) . ?
C21 C22 1.376(5) . ?
C21 C26 1.383(5) . ?
C22 C23 1.373(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.364(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.362(5) . ?
C25 C26 1.384(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.478(6) . ?
C28 C33 1.364(6) . ?
C28 C29 1.389(6) . ?
C29 C30 1.389(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.342(10) . ?
C30 H30 0.9300 . ?
C31 C32 1.362(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.395(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.466(6) . ?

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 N1 O2 124.0(4) . . ?
O1 N1 C1 115.3(4) . . ?
O2 N1 C1 120.7(4) . . ?
C2 C1 C6 114.4(3) . . ?
C2 C1 N1 110.2(3) . . ?
C6 C1 N1 106.4(3) . . ?
C2 C1 H1 108.6 . . ?
C6 C1 H1 108.6 . . ?
N1 C1 H1 108.6 . . ?
C1 C2 C7 114.6(3) . . ?
C1 C2 C3 110.9(3) . . ?
C7 C2 C3 111.5(3) . . ?
C1 C2 H2 106.5 . . ?
C7 C2 H2 106.5 . . ?
C3 C2 H2 106.5 . . ?
C13 C3 C4 120.0(3) . . ?
C13 C3 C20 101.0(3) . . ?
C4 C3 C20 107.7(3) . . ?
C13 C3 C2 112.8(3) . . ?
C4 C3 C2 109.8(3) . . ?
C20 C3 C2 103.8(3) . . ?
C21 C4 C3 113.2(3) . . ?
C21 C4 C5 114.2(3) . . ?
C3 C4 C5 116.7(3) . . ?
C21 C4 H4 103.5 . . ?
C3 C4 H4 103.5 . . ?
C5 C4 H4 103.5 . . ?
C6 C5 C34 110.5(3) . . ?
C6 C5 C27 109.5(3) . . ?
C34 C5 C27 102.0(3) . . ?
C6 C5 C4 109.2(3) . . ?
C34 C5 C4 119.1(3) . . ?
C27 C5 C4 106.0(3) . . ?
C1 C6 C5 109.6(3) . . ?
C1 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
C1 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C8 C7 C12 118.0(4) . . ?
C8 C7 C2 124.2(4) . . ?
C12 C7 C2 117.6(4) . . ?
C7 C8 C9 121.4(4) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C10 C9 C8 119.5(5) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C11 C10 C9 119.6(4) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 120.5(5) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C7 121.0(4) . . ?
C11 C12 H12 119.5 . . ?
C7 C12 H12 119.5 . . ?
O3 C13 C14 125.1(4) . . ?
O3 C13 C3 126.5(3) . . ?
C14 C13 C3 108.4(3) . . ?
C15 C14 C19 121.2(3) . . ?
C15 C14 C13 128.7(3) . . ?
C19 C14 C13 110.0(3) . . ?
C16 C15 C14 117.7(4) . . ?
C16 C15 H15 121.2 . . ?
C14 C15 H15 121.2 . . ?
C15 C16 C17 121.4(4) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C18 C17 C16 121.6(4) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 116.9(4) . . ?
C17 C18 H18 121.5 . . ?
C19 C18 H18 121.5 . . ?
C14 C19 C18 121.1(3) . . ?
C14 C19 C20 110.0(3) . . ?
C18 C19 C20 128.9(3) . . ?
O4 C20 C19 127.0(3) . . ?
O4 C20 C3 124.5(3) . . ?
C19 C20 C3 108.5(3) . . ?
C22 C21 C26 117.7(3) . . ?
C22 C21 C4 118.2(3) . . ?
C26 C21 C4 124.1(3) . . ?
C23 C22 C21 121.7(4) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C24 C23 C22 119.3(4) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C25 C24 C23 120.9(4) . . ?
C25 C24 Br1 120.3(3) . . ?
C23 C24 Br1 118.8(3) . . ?
C24 C25 C26 119.3(4) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C21 C26 C25 121.0(3) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
O6 C27 C28 127.3(4) . . ?
O6 C27 C5 124.6(4) . . ?
C28 C27 C5 108.1(4) . . ?
C33 C28 C29 121.7(5) . . ?
C33 C28 C27 110.5(4) . . ?
C29 C28 C27 127.8(5) . . ?
C30 C29 C28 116.0(6) . . ?
C30 C29 H29 122.0 . . ?
C28 C29 H29 122.0 . . ?
C31 C30 C29 121.9(6) . . ?
C31 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
C30 C31 C32 122.7(6) . . ?
C30 C31 H31 118.6 . . ?
C32 C31 H31 118.6 . . ?
C31 C32 C33 116.6(6) . . ?
C31 C32 H32 121.7 . . ?
C33 C32 H32 121.7 . . ?
C28 C33 C32 121.0(5) . . ?
C28 C33 C34 110.4(4) . . ?
C32 C33 C34 128.5(5) . . ?
O5 C34 C33 125.4(4) . . ?
O5 C34 C5 125.6(4) . . ?
C33 C34 C5 108.7(4) . . ?

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
O1 N1 C1 C2 147.3(4) . . . . ?
O2 N1 C1 C2 -33.9(5) . . . . ?
O1 N1 C1 C6 -88.2(5) . . . . ?
O2 N1 C1 C6 90.6(4) . . . . ?
C6 C1 C2 C7 -174.6(3) . . . . ?
N1 C1 C2 C7 -54.8(5) . . . . ?
C6 C1 C2 C3 58.2(5) . . . . ?
N1 C1 C2 C3 178.0(3) . . . . ?
C1 C2 C3 C13 88.2(4) . . . . ?
C7 C2 C3 C13 -40.7(4) . . . . ?
C1 C2 C3 C4 -48.5(4) . . . . ?
C7 C2 C3 C4 -177.4(3) . . . . ?
C1 C2 C3 C20 -163.3(3) . . . . ?
C7 C2 C3 C20 67.8(4) . . . . ?
C13 C3 C4 C21 50.1(4) . . . . ?
C20 C3 C4 C21 -64.5(4) . . . . ?
C2 C3 C4 C21 -176.9(3) . . . . ?
C13 C3 C4 C5 -85.5(4) . . . . ?
C20 C3 C4 C5 159.9(3) . . . . ?
C2 C3 C4 C5 47.5(4) . . . . ?
C21 C4 C5 C6 173.6(3) . . . . ?
C3 C4 C5 C6 -51.3(4) . . . . ?
C21 C4 C5 C34 -58.3(4) . . . . ?
C3 C4 C5 C34 76.9(4) . . . . ?
C21 C4 C5 C27 55.7(4) . . . . ?
C3 C4 C5 C27 -169.1(3) . . . . ?
C2 C1 C6 C5 -61.8(5) . . . . ?
N1 C1 C6 C5 176.3(3) . . . . ?
C34 C5 C6 C1 -78.2(4) . . . . ?
C27 C5 C6 C1 170.3(3) . . . . ?
C4 C5 C6 C1 54.6(4) . . . . ?
C1 C2 C7 C8 -42.8(5) . . . . ?
C3 C2 C7 C8 84.1(4) . . . . ?
C1 C2 C7 C12 141.4(4) . . . . ?
C3 C2 C7 C12 -91.7(4) . . . . ?
C12 C7 C8 C9 1.4(6) . . . . ?
C2 C7 C8 C9 -174.3(4) . . . . ?
C7 C8 C9 C10 -0.4(7) . . . . ?
C8 C9 C10 C11 -1.0(8) . . . . ?
C9 C10 C11 C12 1.4(8) . . . . ?
C10 C11 C12 C7 -0.3(7) . . . . ?
C8 C7 C12 C11 -1.1(6) . . . . ?
C2 C7 C12 C11 175.0(4) . . . . ?
C4 C3 C13 O3 49.2(5) . . . . ?
C20 C3 C13 O3 167.3(4) . . . . ?
C2 C3 C13 O3 -82.5(4) . . . . ?
C4 C3 C13 C14 -131.5(3) . . . . ?
C20 C3 C13 C14 -13.5(3) . . . . ?
C2 C3 C13 C14 96.7(3) . . . . ?
O3 C13 C14 C15 11.2(6) . . . . ?
C3 C13 C14 C15 -168.0(4) . . . . ?
O3 C13 C14 C19 -171.1(4) . . . . ?
C3 C13 C14 C19 9.6(4) . . . . ?
C19 C14 C15 C16 -0.2(6) . . . . ?
C13 C14 C15 C16 177.1(4) . . . . ?
C14 C15 C16 C17 1.0(7) . . . . ?
C15 C16 C17 C18 -0.7(7) . . . . ?
C16 C17 C18 C19 -0.3(7) . . . . ?
C15 C14 C19 C18 -0.8(6) . . . . ?
C13 C14 C19 C18 -178.6(3) . . . . ?
C15 C14 C19 C20 177.1(3) . . . . ?
C13 C14 C19 C20 -0.7(4) . . . . ?
C17 C18 C19 C14 1.0(6) . . . . ?
C17 C18 C19 C20 -176.4(4) . . . . ?
C14 C19 C20 O4 172.3(4) . . . . ?
C18 C19 C20 O4 -10.1(6) . . . . ?
C14 C19 C20 C3 -8.3(4) . . . . ?
C18 C19 C20 C3 169.3(4) . . . . ?
C13 C3 C20 O4 -167.4(3) . . . . ?
C4 C3 C20 O4 -40.8(5) . . . . ?
C2 C3 C20 O4 75.6(4) . . . . ?
C13 C3 C20 C19 13.2(3) . . . . ?
C4 C3 C20 C19 139.8(3) . . . . ?
C2 C3 C20 C19 -103.9(3) . . . . ?
C3 C4 C21 C22 103.8(4) . . . . ?
C5 C4 C21 C22 -119.5(4) . . . . ?
C3 C4 C21 C26 -76.1(4) . . . . ?
C5 C4 C21 C26 60.7(5) . . . . ?
C26 C21 C22 C23 -0.3(6) . . . . ?
C4 C21 C22 C23 179.8(4) . . . . ?
C21 C22 C23 C24 -0.2(7) . . . . ?
C22 C23 C24 C25 0.5(7) . . . . ?
C22 C23 C24 Br1 179.2(3) . . . . ?
C23 C24 C25 C26 -0.2(6) . . . . ?
Br1 C24 C25 C26 -178.9(3) . . . . ?
C22 C21 C26 C25 0.6(5) . . . . ?
C4 C21 C26 C25 -179.6(3) . . . . ?
C24 C25 C26 C21 -0.3(5) . . . . ?
C6 C5 C27 O6 -57.6(5) . . . . ?
C34 C5 C27 O6 -174.6(4) . . . . ?
C4 C5 C27 O6 60.1(5) . . . . ?
C6 C5 C27 C28 122.1(3) . . . . ?
C34 C5 C27 C28 5.1(4) . . . . ?
C4 C5 C27 C28 -120.2(3) . . . . ?
O6 C27 C28 C33 177.4(4) . . . . ?
C5 C27 C28 C33 -2.4(4) . . . . ?
O6 C27 C28 C29 -2.7(7) . . . . ?
C5 C27 C28 C29 177.6(4) . . . . ?
C33 C28 C29 C30 -1.7(7) . . . . ?
C27 C28 C29 C30 178.4(5) . . . . ?
C28 C29 C30 C31 1.0(9) . . . . ?
C29 C30 C31 C32 -0.1(11) . . . . ?
C30 C31 C32 C33 -0.1(8) . . . . ?
C29 C28 C33 C32 1.6(6) . . . . ?
C27 C28 C33 C32 -178.5(4) . . . . ?
C29 C28 C33 C34 178.3(4) . . . . ?
C27 C28 C33 C34 -1.8(5) . . . . ?
C31 C32 C33 C28 -0.6(6) . . . . ?
C31 C32 C33 C34 -176.7(4) . . . . ?
C28 C33 C34 O5 -168.6(4) . . . . ?
C32 C33 C34 O5 7.8(7) . . . . ?
C28 C33 C34 C5 5.2(4) . . . . ?
C32 C33 C34 C5 -178.4(4) . . . . ?
C6 C5 C34 O5 51.3(5) . . . . ?
C27 C5 C34 O5 167.6(4) . . . . ?
C4 C5 C34 O5 -76.2(5) . . . . ?
C6 C5 C34 C33 -122.5(3) . . . . ?
C27 C5 C34 C33 -6.2(4) . . . . ?
C4 C5 C34 C33 110.0(4) . . . . ?

_refine_diff_density_max         0.588
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_KB76_0m
_database_code_depnum_ccdc_archive 'CCDC 2149825'
loop_
_audit_author_name
_audit_author_address
'Shaik Anwar'
;Vignans Foundation for Science Technology and research
India
;
_audit_update_record             
;
2022-02-03 deposited with the CCDC.	2023-09-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H27 N O8'
_chemical_formula_sum            'C37 H27 N O8'
_chemical_formula_weight         613.59

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.9122(11)
_cell_length_b                   16.519(2)
_cell_length_c                   18.845(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.554(6)
_cell_angle_gamma                90
_cell_volume                     2999.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9931
_cell_measurement_theta_min      2.223
_cell_measurement_theta_max      30.205

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_F_000             1280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.096
_shelx_estimated_absorpt_T_min   0.970
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5784
_exptl_absorpt_correction_T_max  0.7461
_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      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34831
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.223
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6874
_reflns_number_gt                5017
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0502P)²+0.7022P] 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         6874
_refine_ls_number_parameters     416
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1236
_refine_ls_wR_factor_gt          0.1094
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.000
_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
O1 O 0.60179(11) 0.38253(8) 0.63195(8) 0.0546(3) Uani 1 1 d . . . . .
O2 O 0.14327(11) 0.36464(7) 0.49689(6) 0.0436(3) Uani 1 1 d . . . . .
O3 O 0.00933(11) 0.27627(8) 0.58723(6) 0.0453(3) Uani 1 1 d . . . . .
O4 O 0.36781(12) 0.21008(8) 0.79228(6) 0.0513(3) Uani 1 1 d . . . . .
O5 O 0.37142(14) 0.07158(8) 0.53526(8) 0.0588(4) Uani 1 1 d . . . . .
O6 O 0.24306(16) 0.12983(9) 0.44168(7) 0.0677(4) Uani 1 1 d . . . . .
O7 O 0.58291(11) 0.20361(7) 0.63429(6) 0.0429(3) Uani 1 1 d . . . . .
O8 O 0.57497(11) 0.20477(7) 0.51420(6) 0.0411(3) Uani 1 1 d . . . . .
N1 N 0.29724(14) 0.12652(8) 0.50624(8) 0.0409(3) Uani 1 1 d . . . . .
C1 C 0.48311(15) 0.39969(9) 0.60481(8) 0.0353(3) Uani 1 1 d . . . . .
C2 C 0.42842(16) 0.48102(9) 0.58299(8) 0.0366(3) Uani 1 1 d . . . . .
C3 C 0.49337(19) 0.55564(11) 0.59794(10) 0.0475(4) Uani 1 1 d . . . . .
H3 H 0.584747 0.559442 0.624741 0.057 Uiso 1 1 calc R U . . .
C4 C 0.4181(2) 0.62383(11) 0.57180(11) 0.0566(5) Uani 1 1 d . . . . .
H4 H 0.458512 0.674575 0.582192 0.068 Uiso 1 1 calc R U . . .
C5 C 0.2823(2) 0.61818(11) 0.53005(11) 0.0566(5) Uani 1 1 d . . . . .
H5 H 0.234826 0.665110 0.511844 0.068 Uiso 1 1 calc R U . . .
C6 C 0.21725(19) 0.54431(10) 0.51523(10) 0.0484(4) Uani 1 1 d . . . . .
H6 H 0.126624 0.540488 0.487425 0.058 Uiso 1 1 calc R U . . .
C7 C 0.29212(16) 0.47576(9) 0.54340(8) 0.0366(3) Uani 1 1 d . . . . .
C8 C 0.24647(15) 0.39052(9) 0.53830(8) 0.0321(3) Uani 1 1 d . . . . .
C9 C 0.35918(14) 0.33887(8) 0.58940(8) 0.0302(3) Uani 1 1 d . . . . .
C10 C 0.33330(14) 0.31936(9) 0.66648(8) 0.0306(3) Uani 1 1 d . . . . .
H10 H 0.423953 0.301246 0.695070 0.037 Uiso 1 1 calc R U . . .
C11 C 0.30222(16) 0.39459(9) 0.70625(8) 0.0350(3) Uani 1 1 d . . . . .
C12 C 0.18006(17) 0.43878(10) 0.68391(10) 0.0430(4) Uani 1 1 d . . . . .
H12 H 0.111238 0.420612 0.644705 0.052 Uiso 1 1 calc R U . . .
C13 C 0.1600(2) 0.50947(12) 0.71947(12) 0.0571(5) Uani 1 1 d . . . . .
H13 H 0.078104 0.538579 0.703942 0.069 Uiso 1 1 calc R U . . .
C14 C 0.2605(3) 0.53680(13) 0.77751(12) 0.0658(6) Uani 1 1 d . . . . .
H14 H 0.247358 0.584849 0.800724 0.079 Uiso 1 1 calc R U . . .
C15 C 0.3792(2) 0.49356(14) 0.80105(11) 0.0662(6) Uani 1 1 d . . . . .
H15 H 0.446353 0.511602 0.841060 0.079 Uiso 1 1 calc R U . . .
C16 C 0.40093(19) 0.42283(12) 0.76588(9) 0.0498(4) Uani 1 1 d . . . . .
H16 H 0.482740 0.393900 0.782473 0.060 Uiso 1 1 calc R U . . .
C17 C 0.23435(14) 0.24716(9) 0.67093(8) 0.0303(3) Uani 1 1 d . . . . .
C18 C 0.07667(14) 0.26336(9) 0.64852(8) 0.0323(3) Uani 1 1 d . . . . .
C19 C 0.01962(15) 0.25464(9) 0.71347(8) 0.0351(3) Uani 1 1 d . . . . .
C20 C -0.11669(17) 0.26356(11) 0.71896(10) 0.0469(4) Uani 1 1 d . . . . .
H20 H -0.185663 0.280438 0.679274 0.056 Uiso 1 1 calc R U . . .
C21 C -0.1463(2) 0.24660(13) 0.78510(12) 0.0607(5) Uani 1 1 d . . . . .
H21 H -0.237071 0.251766 0.790053 0.073 Uiso 1 1 calc R U . . .
C22 C -0.0435(2) 0.22192(14) 0.84466(12) 0.0630(5) Uani 1 1 d . . . . .
H22 H -0.066725 0.210489 0.888646 0.076 Uiso 1 1 calc R U . . .
C23 C 0.0920(2) 0.21411(12) 0.83964(10) 0.0501(4) Uani 1 1 d . . . . .
H23 H 0.161024 0.198090 0.879651 0.060 Uiso 1 1 calc R U . . .
C24 C 0.12233(16) 0.23084(10) 0.77319(9) 0.0374(3) Uani 1 1 d . . . . .
C25 C 0.25675(16) 0.22629(9) 0.75287(8) 0.0353(3) Uani 1 1 d . . . . .
C26 C 0.27601(14) 0.17194(9) 0.63064(8) 0.0315(3) Uani 1 1 d . . . . .
H26 H 0.372786 0.159276 0.654079 0.038 Uiso 1 1 calc R U . . .
C27 C 0.19051(15) 0.09739(9) 0.63817(8) 0.0343(3) Uani 1 1 d . . . . .
C28 C 0.06247(16) 0.08110(10) 0.59182(10) 0.0418(4) Uani 1 1 d . . . . .
H28 H 0.026419 0.116213 0.553497 0.050 Uiso 1 1 calc R U . . .
C29 C -0.01185(18) 0.01312(11) 0.60217(11) 0.0503(5) Uani 1 1 d . . . . .
H29 H -0.097413 0.002833 0.570654 0.060 Uiso 1 1 calc R U . . .
C30 C 0.0393(2) -0.03932(11) 0.65845(12) 0.0541(5) Uani 1 1 d . . . . .
H30 H -0.011572 -0.084730 0.665387 0.065 Uiso 1 1 calc R U . . .
C31 C 0.1668(2) -0.02417(11) 0.70471(11) 0.0542(5) Uani 1 1 d . . . . .
H31 H 0.202266 -0.059551 0.742912 0.065 Uiso 1 1 calc R U . . .
C32 C 0.24168(18) 0.04335(10) 0.69435(10) 0.0442(4) Uani 1 1 d . . . . .
H32 H 0.327904 0.052803 0.725549 0.053 Uiso 1 1 calc R U . . .
C33 C 0.27247(14) 0.19764(9) 0.55254(8) 0.0315(3) Uani 1 1 d . . . . .
H33 H 0.180888 0.220569 0.530893 0.038 Uiso 1 1 calc R U . . .
C34 C 0.38430(14) 0.26142(8) 0.54777(8) 0.0301(3) Uani 1 1 d . . . . .
H34 H 0.372189 0.275990 0.496244 0.036 Uiso 1 1 calc R U . . .
C35 C 0.52712(15) 0.22201(9) 0.57296(9) 0.0335(3) Uani 1 1 d . . . . .
C36 C 0.69557(18) 0.15196(12) 0.52485(11) 0.0518(5) Uani 1 1 d . . . . .
H36A H 0.679332 0.102607 0.549468 0.062 Uiso 1 1 calc R U . . .
H36B H 0.776480 0.178848 0.554375 0.062 Uiso 1 1 calc R U . . .
C37 C 0.7179(2) 0.13313(15) 0.45174(12) 0.0699(6) Uani 1 1 d . . . . .
H37A H 0.636349 0.107720 0.422697 0.105 Uiso 1 1 calc R U . . .
H37B H 0.795606 0.097178 0.456587 0.105 Uiso 1 1 calc R U . . .
H37C H 0.736188 0.182278 0.428464 0.105 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
O1 C1 1.2016(18) . ?
O2 C8 1.2100(17) . ?
O3 C18 1.2099(17) . ?
O4 C25 1.2050(18) . ?
O5 N1 1.2143(18) . ?
O6 N1 1.2105(18) . ?
O7 C35 1.1976(18) . ?
O8 C35 1.3336(19) . ?
O8 C36 1.4553(19) . ?
N1 C33 1.5172(19) . ?
C1 C2 1.471(2) . ?
C1 C9 1.561(2) . ?
C2 C7 1.385(2) . ?
C2 C3 1.389(2) . ?
C3 C4 1.377(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.378(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.389(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.475(2) . ?
C8 C9 1.5488(19) . ?
C9 C34 1.551(2) . ?
C9 C10 1.567(2) . ?
C10 C11 1.520(2) . ?
C10 C17 1.559(2) . ?
C10 H10 0.9800 . ?
C11 C16 1.387(2) . ?
C11 C12 1.392(2) . ?
C12 C13 1.384(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.372(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.359(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.385(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.5438(19) . ?
C17 C25 1.547(2) . ?
C17 C26 1.561(2) . ?
C18 C19 1.471(2) . ?
C19 C24 1.386(2) . ?
C19 C20 1.387(2) . ?
C20 C21 1.375(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.389(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.374(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.383(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.472(2) . ?
C26 C27 1.520(2) . ?
C26 C33 1.524(2) . ?
C26 H26 0.9800 . ?
C27 C32 1.387(2) . ?
C27 C28 1.388(2) . ?
C28 C29 1.382(2) . ?
C28 H28 0.9300 . ?
C29 C30 1.371(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.380(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.379(2) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.547(2) . ?
C33 H33 0.9800 . ?
C34 C35 1.529(2) . ?
C34 H34 0.9800 . ?
C36 C37 1.479(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 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
C35 O8 C36 117.00(13) . . ?
O6 N1 O5 124.45(15) . . ?
O6 N1 C33 116.71(14) . . ?
O5 N1 C33 118.82(13) . . ?
O1 C1 C2 126.47(14) . . ?
O1 C1 C9 125.22(14) . . ?
C2 C1 C9 108.27(12) . . ?
C7 C2 C3 120.83(15) . . ?
C7 C2 C1 110.03(13) . . ?
C3 C2 C1 129.13(15) . . ?
C4 C3 C2 117.82(16) . . ?
C4 C3 H3 121.1 . . ?
C2 C3 H3 121.1 . . ?
C3 C4 C5 121.19(17) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 121.21(17) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 117.48(17) . . ?
C5 C6 H6 121.3 . . ?
C7 C6 H6 121.3 . . ?
C2 C7 C6 121.41(15) . . ?
C2 C7 C8 109.91(13) . . ?
C6 C7 C8 128.67(15) . . ?
O2 C8 C7 125.39(13) . . ?
O2 C8 C9 125.74(13) . . ?
C7 C8 C9 108.65(12) . . ?
C8 C9 C34 108.52(11) . . ?
C8 C9 C1 100.53(11) . . ?
C34 C9 C1 114.36(12) . . ?
C8 C9 C10 116.03(12) . . ?
C34 C9 C10 112.33(12) . . ?
C1 C9 C10 104.64(11) . . ?
C11 C10 C17 113.35(12) . . ?
C11 C10 C9 112.65(12) . . ?
C17 C10 C9 116.69(11) . . ?
C11 C10 H10 104.1 . . ?
C17 C10 H10 104.1 . . ?
C9 C10 H10 104.1 . . ?
C16 C11 C12 117.87(15) . . ?
C16 C11 C10 119.26(14) . . ?
C12 C11 C10 122.83(13) . . ?
C13 C12 C11 120.62(17) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C12 120.29(19) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 119.90(19) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.46(19) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 120.83(18) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C18 C17 C25 102.18(12) . . ?
C18 C17 C10 117.53(12) . . ?
C25 C17 C10 106.23(11) . . ?
C18 C17 C26 111.78(11) . . ?
C25 C17 C26 108.40(11) . . ?
C10 C17 C26 109.95(11) . . ?
O3 C18 C19 125.32(14) . . ?
O3 C18 C17 126.04(14) . . ?
C19 C18 C17 108.51(12) . . ?
C24 C19 C20 120.84(16) . . ?
C24 C19 C18 110.55(13) . . ?
C20 C19 C18 128.53(15) . . ?
C21 C20 C19 117.69(17) . . ?
C21 C20 H20 121.2 . . ?
C19 C20 H20 121.2 . . ?
C20 C21 C22 121.38(17) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C23 C22 C21 121.04(19) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 117.85(18) . . ?
C22 C23 H23 121.1 . . ?
C24 C23 H23 121.1 . . ?
C23 C24 C19 121.19(15) . . ?
C23 C24 C25 128.88(15) . . ?
C19 C24 C25 109.92(14) . . ?
O4 C25 C24 127.08(15) . . ?
O4 C25 C17 124.17(14) . . ?
C24 C25 C17 108.75(12) . . ?
C27 C26 C33 115.37(12) . . ?
C27 C26 C17 112.49(12) . . ?
C33 C26 C17 107.40(11) . . ?
C27 C26 H26 107.1 . . ?
C33 C26 H26 107.1 . . ?
C17 C26 H26 107.1 . . ?
C32 C27 C28 118.19(15) . . ?
C32 C27 C26 118.72(13) . . ?
C28 C27 C26 123.08(14) . . ?
C29 C28 C27 120.53(16) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C30 C29 C28 120.66(17) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 119.47(17) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C32 C31 C30 120.08(17) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C27 121.06(16) . . ?
C31 C32 H32 119.5 . . ?
C27 C32 H32 119.5 . . ?
N1 C33 C26 111.68(12) . . ?
N1 C33 C34 106.21(11) . . ?
C26 C33 C34 113.02(11) . . ?
N1 C33 H33 108.6 . . ?
C26 C33 H33 108.6 . . ?
C34 C33 H33 108.6 . . ?
C35 C34 C33 108.41(11) . . ?
C35 C34 C9 116.15(11) . . ?
C33 C34 C9 109.28(12) . . ?
C35 C34 H34 107.6 . . ?
C33 C34 H34 107.6 . . ?
C9 C34 H34 107.6 . . ?
O7 C35 O8 124.99(14) . . ?
O7 C35 C34 126.31(14) . . ?
O8 C35 C34 108.46(12) . . ?
O8 C36 C37 107.16(15) . . ?
O8 C36 H36A 110.3 . . ?
C37 C36 H36A 110.3 . . ?
O8 C36 H36B 110.3 . . ?
C37 C36 H36B 110.3 . . ?
H36A C36 H36B 108.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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
O1 C1 C2 C7 170.58(17) . . . . ?
C9 C1 C2 C7 -11.52(18) . . . . ?
O1 C1 C2 C3 -10.6(3) . . . . ?
C9 C1 C2 C3 167.32(17) . . . . ?
C7 C2 C3 C4 -0.4(3) . . . . ?
C1 C2 C3 C4 -179.09(17) . . . . ?
C2 C3 C4 C5 -1.7(3) . . . . ?
C3 C4 C5 C6 1.9(3) . . . . ?
C4 C5 C6 C7 -0.1(3) . . . . ?
C3 C2 C7 C6 2.2(3) . . . . ?
C1 C2 C7 C6 -178.84(15) . . . . ?
C3 C2 C7 C8 -177.32(15) . . . . ?
C1 C2 C7 C8 1.64(19) . . . . ?
C5 C6 C7 C2 -1.9(3) . . . . ?
C5 C6 C7 C8 177.48(17) . . . . ?
C2 C7 C8 O2 -165.84(15) . . . . ?
C6 C7 C8 O2 14.7(3) . . . . ?
C2 C7 C8 C9 8.98(18) . . . . ?
C6 C7 C8 C9 -170.50(16) . . . . ?
O2 C8 C9 C34 39.8(2) . . . . ?
C7 C8 C9 C34 -135.02(13) . . . . ?
O2 C8 C9 C1 160.09(15) . . . . ?
C7 C8 C9 C1 -14.71(15) . . . . ?
O2 C8 C9 C10 -87.77(18) . . . . ?
C7 C8 C9 C10 97.43(14) . . . . ?
O1 C1 C9 C8 -166.44(16) . . . . ?
C2 C1 C9 C8 15.63(15) . . . . ?
O1 C1 C9 C34 -50.4(2) . . . . ?
C2 C1 C9 C34 131.66(13) . . . . ?
O1 C1 C9 C10 72.91(19) . . . . ?
C2 C1 C9 C10 -105.02(13) . . . . ?
C8 C9 C10 C11 -51.80(16) . . . . ?
C34 C9 C10 C11 -177.44(11) . . . . ?
C1 C9 C10 C11 57.94(14) . . . . ?
C8 C9 C10 C17 81.87(15) . . . . ?
C34 C9 C10 C17 -43.77(16) . . . . ?
C1 C9 C10 C17 -168.39(12) . . . . ?
C17 C10 C11 C16 116.18(16) . . . . ?
C9 C10 C11 C16 -108.56(16) . . . . ?
C17 C10 C11 C12 -66.21(19) . . . . ?
C9 C10 C11 C12 69.05(18) . . . . ?
C16 C11 C12 C13 1.4(3) . . . . ?
C10 C11 C12 C13 -176.29(16) . . . . ?
C11 C12 C13 C14 -0.2(3) . . . . ?
C12 C13 C14 C15 -1.2(3) . . . . ?
C13 C14 C15 C16 1.3(3) . . . . ?
C14 C15 C16 C11 -0.2(3) . . . . ?
C12 C11 C16 C15 -1.2(3) . . . . ?
C10 C11 C16 C15 176.56(18) . . . . ?
C11 C10 C17 C18 52.19(17) . . . . ?
C9 C10 C17 C18 -81.17(16) . . . . ?
C11 C10 C17 C25 -61.36(15) . . . . ?
C9 C10 C17 C25 165.28(12) . . . . ?
C11 C10 C17 C26 -178.44(11) . . . . ?
C9 C10 C17 C26 48.20(15) . . . . ?
C25 C17 C18 O3 -174.20(15) . . . . ?
C10 C17 C18 O3 70.0(2) . . . . ?
C26 C17 C18 O3 -58.5(2) . . . . ?
C25 C17 C18 C19 1.74(15) . . . . ?
C10 C17 C18 C19 -114.03(14) . . . . ?
C26 C17 C18 C19 117.46(13) . . . . ?
O3 C18 C19 C24 172.96(15) . . . . ?
C17 C18 C19 C24 -3.02(17) . . . . ?
O3 C18 C19 C20 -3.9(3) . . . . ?
C17 C18 C19 C20 -179.90(16) . . . . ?
C24 C19 C20 C21 -1.1(3) . . . . ?
C18 C19 C20 C21 175.47(16) . . . . ?
C19 C20 C21 C22 0.4(3) . . . . ?
C20 C21 C22 C23 0.5(3) . . . . ?
C21 C22 C23 C24 -0.6(3) . . . . ?
C22 C23 C24 C19 -0.1(3) . . . . ?
C22 C23 C24 C25 -179.10(17) . . . . ?
C20 C19 C24 C23 1.0(2) . . . . ?
C18 C19 C24 C23 -176.19(15) . . . . ?
C20 C19 C24 C25 -179.83(15) . . . . ?
C18 C19 C24 C25 3.01(18) . . . . ?
C23 C24 C25 O4 -3.5(3) . . . . ?
C19 C24 C25 O4 177.43(16) . . . . ?
C23 C24 C25 C17 177.31(16) . . . . ?
C19 C24 C25 C17 -1.81(17) . . . . ?
C18 C17 C25 O4 -179.30(15) . . . . ?
C10 C17 C25 O4 -55.57(19) . . . . ?
C26 C17 C25 O4 62.55(19) . . . . ?
C18 C17 C25 C24 -0.03(15) . . . . ?
C10 C17 C25 C24 123.70(13) . . . . ?
C26 C17 C25 C24 -118.18(13) . . . . ?
C18 C17 C26 C27 -52.12(16) . . . . ?
C25 C17 C26 C27 59.74(15) . . . . ?
C10 C17 C26 C27 175.46(11) . . . . ?
C18 C17 C26 C33 75.89(14) . . . . ?
C25 C17 C26 C33 -172.25(11) . . . . ?
C10 C17 C26 C33 -56.53(14) . . . . ?
C33 C26 C27 C32 142.90(15) . . . . ?
C17 C26 C27 C32 -93.42(16) . . . . ?
C33 C26 C27 C28 -37.8(2) . . . . ?
C17 C26 C27 C28 85.89(18) . . . . ?
C32 C27 C28 C29 0.6(2) . . . . ?
C26 C27 C28 C29 -178.74(15) . . . . ?
C27 C28 C29 C30 0.2(3) . . . . ?
C28 C29 C30 C31 -0.5(3) . . . . ?
C29 C30 C31 C32 0.2(3) . . . . ?
C30 C31 C32 C27 0.6(3) . . . . ?
C28 C27 C32 C31 -0.9(3) . . . . ?
C26 C27 C32 C31 178.41(16) . . . . ?
O6 N1 C33 C26 150.35(14) . . . . ?
O5 N1 C33 C26 -31.31(18) . . . . ?
O6 N1 C33 C34 -86.02(16) . . . . ?
O5 N1 C33 C34 92.32(16) . . . . ?
C27 C26 C33 N1 -47.90(16) . . . . ?
C17 C26 C33 N1 -174.21(11) . . . . ?
C27 C26 C33 C34 -167.59(12) . . . . ?
C17 C26 C33 C34 66.09(14) . . . . ?
N1 C33 C34 C35 -56.56(15) . . . . ?
C26 C33 C34 C35 66.23(15) . . . . ?
N1 C33 C34 C9 175.95(11) . . . . ?
C26 C33 C34 C9 -61.26(15) . . . . ?
C8 C9 C34 C35 154.45(12) . . . . ?
C1 C9 C34 C35 43.15(17) . . . . ?
C10 C9 C34 C35 -75.92(15) . . . . ?
C8 C9 C34 C33 -82.56(14) . . . . ?
C1 C9 C34 C33 166.14(12) . . . . ?
C10 C9 C34 C33 47.07(14) . . . . ?
C36 O8 C35 O7 7.2(2) . . . . ?
C36 O8 C35 C34 -167.48(13) . . . . ?
C33 C34 C35 O7 -71.64(19) . . . . ?
C9 C34 C35 O7 51.8(2) . . . . ?
C33 C34 C35 O8 102.96(13) . . . . ?
C9 C34 C35 O8 -133.60(13) . . . . ?
C35 O8 C36 C37 172.78(16) . . . . ?

_refine_diff_density_max         0.234
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.040

####################################################################### 
# 
# 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_KA984_0m
_database_code_depnum_ccdc_archive 'CCDC 2175054'
loop_
_audit_author_name
_audit_author_address
'Shaik Anwar'
;Vignans Foundation for Science Technology and Research
India
;
_audit_update_record             
;
2022-05-26 deposited with the CCDC.	2023-09-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H20 N2 O6'
_chemical_formula_sum            'C27 H20 N2 O6'
_chemical_formula_weight         468.45

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'

_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                   8.0225(6)
_cell_length_b                   10.0191(6)
_cell_length_c                   14.8134(10)
_cell_angle_alpha                77.743(3)
_cell_angle_beta                 83.426(4)
_cell_angle_gamma                81.286(3)
_cell_volume                     1145.92(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7963
_cell_measurement_theta_min      2.578
_cell_measurement_theta_max      28.035

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_F_000             488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.097
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6222
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14297
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.285
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4479
_reflns_number_gt                3399
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0873P)²+0.5495P] 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         4479
_refine_ls_number_parameters     304
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.1828
_refine_ls_wR_factor_gt          0.1654
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_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
C1 C 0.4298(3) 0.9054(2) 0.15297(17) 0.0468(5) Uani 1 1 d . . . . .
C2 C 0.2615(2) 0.9787(2) 0.13255(14) 0.0390(5) Uani 1 1 d . . . . .
C3 C 0.2159(3) 1.1150(2) 0.09165(16) 0.0479(5) Uani 1 1 d . . . . .
H3 H 0.296421 1.175492 0.074499 0.057 Uiso 1 1 calc R U . . .
C4 C 0.0489(3) 1.1587(2) 0.07701(17) 0.0543(6) Uani 1 1 d . . . . .
H4 H 0.015941 1.249995 0.049578 0.065 Uiso 1 1 calc R U . . .
C5 C -0.0721(3) 1.0685(3) 0.10260(17) 0.0545(6) Uani 1 1 d . . . . .
H5 H -0.184450 1.100389 0.091673 0.065 Uiso 1 1 calc R U . . .
C6 C -0.0283(3) 0.9330(2) 0.14375(16) 0.0469(5) Uani 1 1 d . . . . .
H6 H -0.109431 0.873175 0.161290 0.056 Uiso 1 1 calc R U . . .
C7 C 0.1400(2) 0.8884(2) 0.15832(13) 0.0374(5) Uani 1 1 d . . . . .
C8 C 0.2213(3) 0.7496(2) 0.19878(14) 0.0387(5) Uani 1 1 d . . . . .
C9 C 0.4118(3) 0.7538(2) 0.19550(16) 0.0437(5) Uani 1 1 d . . . . .
C10 C 0.4763(3) 0.7052(2) 0.29338(19) 0.0570(6) Uani 1 1 d . . . . .
H10A H 0.506550 0.606014 0.303662 0.068 Uiso 1 1 calc R U . . .
H10B H 0.579239 0.745014 0.293341 0.068 Uiso 1 1 calc R U . . .
C11 C 0.3601(4) 0.7380(2) 0.37339(19) 0.0632(7) Uani 1 1 d . . . . .
C12 C 0.2809(4) 0.6569(3) 0.44288(19) 0.0679(8) Uani 1 1 d . . . . .
H12 H 0.218823 0.704241 0.486010 0.082 Uiso 1 1 calc R U . . .
C13 C 0.2716(3) 0.5091(3) 0.46515(17) 0.0558(6) Uani 1 1 d . . . . .
C14 C 0.1890(3) 0.4581(3) 0.55014(18) 0.0668(7) Uani 1 1 d . . . . .
H14 H 0.145449 0.518075 0.589687 0.080 Uiso 1 1 calc R U . . .
C15 C 0.1702(4) 0.3206(4) 0.5772(2) 0.0775(9) Uani 1 1 d . . . . .
H15 H 0.113872 0.288966 0.634439 0.093 Uiso 1 1 calc R U . . .
C16 C 0.2330(4) 0.2312(3) 0.5212(2) 0.0774(9) Uani 1 1 d . . . . .
H16 H 0.222226 0.138068 0.540058 0.093 Uiso 1 1 calc R U . . .
C17 C 0.3124(5) 0.2793(3) 0.4366(3) 0.0899(10) Uani 1 1 d . . . . .
H17 H 0.355536 0.218382 0.397652 0.108 Uiso 1 1 calc R U . . .
C18 C 0.3293(5) 0.4165(3) 0.4085(2) 0.0836(10) Uani 1 1 d . . . . .
H18 H 0.380894 0.447570 0.349810 0.100 Uiso 1 1 calc R U . . .
C19 C 0.5200(3) 0.6695(2) 0.1271(2) 0.0614(7) Uani 1 1 d . . . . .
H19A H 0.516451 0.725100 0.064959 0.074 Uiso 1 1 calc R U . . .
H19B H 0.636619 0.655000 0.142321 0.074 Uiso 1 1 calc R U . . .
C20 C 0.4688(3) 0.5317(2) 0.12549(17) 0.0565(6) Uani 1 1 d . . . . .
C21 C 0.5341(3) 0.4048(2) 0.16079(18) 0.0590(6) Uani 1 1 d . . . . .
H21 H 0.474301 0.336860 0.151677 0.071 Uiso 1 1 calc R U . . .
C22 C 0.6866(2) 0.35129(16) 0.21255(12) 0.0578(6) Uani 1 1 d G . . . .
C23 C 0.8288(2) 0.41830(14) 0.20435(13) 0.0690(7) Uani 1 1 d G . . . .
H23 H 0.832043 0.503954 0.165251 0.083 Uiso 1 1 calc R U . . .
C24 C 0.9661(2) 0.3573(2) 0.25459(15) 0.0778(8) Uani 1 1 d G . . . .
H24 H 1.061275 0.402106 0.249101 0.093 Uiso 1 1 calc R U . . .
C25 C 0.9613(3) 0.2293(2) 0.31302(15) 0.0912(11) Uani 1 1 d G . . . .
H25 H 1.053206 0.188425 0.346637 0.109 Uiso 1 1 calc R U . . .
C26 C 0.8191(3) 0.16225(16) 0.32122(14) 0.0979(12) Uani 1 1 d G . . . .
H26 H 0.815904 0.076590 0.360323 0.118 Uiso 1 1 calc R U . . .
C27 C 0.6818(2) 0.22327(16) 0.27099(14) 0.0737(8) Uani 1 1 d G . . . .
H27 H 0.586670 0.178436 0.276474 0.088 Uiso 1 1 calc R U . . .
N1 N 0.3356(5) 0.8856(3) 0.3807(2) 0.0952(10) Uani 1 1 d . . . . .
N2 N 0.3231(3) 0.5429(3) 0.07038(16) 0.0683(6) Uani 1 1 d . . . . .
O1 O 0.5624(2) 0.95192(18) 0.13472(17) 0.0773(6) Uani 1 1 d . . . . .
O2 O 0.1509(2) 0.64966(16) 0.23106(11) 0.0540(4) Uani 1 1 d . . . . .
O3 O 0.4226(5) 0.9605(3) 0.3273(2) 0.1283(11) Uani 1 1 d . . . . .
O4 O 0.2277(6) 0.9264(3) 0.4369(2) 0.1668(17) Uani 1 1 d . . . . .
O5 O 0.2669(3) 0.6577(2) 0.03086(16) 0.0970(8) Uani 1 1 d . . . . .
O6 O 0.2637(3) 0.4400(3) 0.06489(19) 0.0991(8) 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
C1 O1 1.205(3) . ?
C1 C2 1.467(3) . ?
C1 C9 1.538(3) . ?
C2 C3 1.383(3) . ?
C2 C7 1.396(3) . ?
C3 C4 1.372(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.375(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.383(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.476(3) . ?
C8 O2 1.207(2) . ?
C8 C9 1.530(3) . ?
C9 C10 1.550(3) . ?
C9 C19 1.560(3) . ?
C10 C11 1.484(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.332(4) . ?
C11 N1 1.487(4) . ?
C12 C13 1.459(4) . ?
C12 H12 0.9300 . ?
C13 C18 1.376(4) . ?
C13 C14 1.387(4) . ?
C14 C15 1.378(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.352(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.364(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.372(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.504(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.321(3) . ?
C20 N2 1.478(4) . ?
C21 C22 1.488(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.3900 . ?
C22 C27 1.3900 . ?
C23 C24 1.3900 . ?
C23 H23 0.9300 . ?
C24 C25 1.3900 . ?
C24 H24 0.9300 . ?
C25 C26 1.3900 . ?
C25 H25 0.9300 . ?
C26 C27 1.3900 . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
N1 O3 1.207(4) . ?
N1 O4 1.217(5) . ?
N2 O5 1.219(3) . ?
N2 O6 1.221(3) . ?

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 C1 C2 126.7(2) . . ?
O1 C1 C9 124.7(2) . . ?
C2 C1 C9 108.44(17) . . ?
C3 C2 C7 120.59(19) . . ?
C3 C2 C1 129.27(19) . . ?
C7 C2 C1 110.12(17) . . ?
C4 C3 C2 118.3(2) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C3 C4 C5 121.0(2) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 121.1(2) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 118.1(2) . . ?
C5 C6 H6 121.0 . . ?
C7 C6 H6 121.0 . . ?
C6 C7 C2 120.86(19) . . ?
C6 C7 C8 129.25(18) . . ?
C2 C7 C8 109.88(17) . . ?
O2 C8 C7 126.47(19) . . ?
O2 C8 C9 125.13(19) . . ?
C7 C8 C9 108.39(16) . . ?
C8 C9 C1 103.15(16) . . ?
C8 C9 C10 111.22(18) . . ?
C1 C9 C10 113.51(18) . . ?
C8 C9 C19 113.91(18) . . ?
C1 C9 C19 105.26(18) . . ?
C10 C9 C19 109.60(19) . . ?
C11 C10 C9 117.6(2) . . ?
C11 C10 H10A 107.9 . . ?
C9 C10 H10A 107.9 . . ?
C11 C10 H10B 107.9 . . ?
C9 C10 H10B 107.9 . . ?
H10A C10 H10B 107.2 . . ?
C12 C11 C10 131.1(2) . . ?
C12 C11 N1 114.1(3) . . ?
C10 C11 N1 114.6(3) . . ?
C11 C12 C13 133.1(3) . . ?
C11 C12 H12 113.4 . . ?
C13 C12 H12 113.4 . . ?
C18 C13 C14 116.8(3) . . ?
C18 C13 C12 126.5(2) . . ?
C14 C13 C12 116.7(2) . . ?
C15 C14 C13 121.4(3) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 119.2(3) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C16 C17 C18 120.7(3) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C13 121.4(3) . . ?
C17 C18 H18 119.3 . . ?
C13 C18 H18 119.3 . . ?
C20 C19 C9 116.59(19) . . ?
C20 C19 H19A 108.1 . . ?
C9 C19 H19A 108.1 . . ?
C20 C19 H19B 108.1 . . ?
C9 C19 H19B 108.1 . . ?
H19A C19 H19B 107.3 . . ?
C21 C20 N2 115.3(2) . . ?
C21 C20 C19 131.8(3) . . ?
N2 C20 C19 112.8(2) . . ?
C20 C21 C22 131.4(2) . . ?
C20 C21 H21 114.3 . . ?
C22 C21 H21 114.3 . . ?
C23 C22 C27 120.0 . . ?
C23 C22 C21 124.81(15) . . ?
C27 C22 C21 115.18(15) . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C22 120.0 . . ?
C26 C27 H27 120.0 . . ?
C22 C27 H27 120.0 . . ?
O3 N1 O4 123.0(3) . . ?
O3 N1 C11 117.1(3) . . ?
O4 N1 C11 119.8(3) . . ?
O5 N2 O6 122.1(3) . . ?
O5 N2 C20 117.4(2) . . ?
O6 N2 C20 120.5(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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -2.3(4) . . . . ?
C9 C1 C2 C3 -177.9(2) . . . . ?
O1 C1 C2 C7 175.9(3) . . . . ?
C9 C1 C2 C7 0.2(3) . . . . ?
C7 C2 C3 C4 -0.1(3) . . . . ?
C1 C2 C3 C4 177.8(2) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C4 C5 C6 C7 -0.6(3) . . . . ?
C5 C6 C7 C2 0.5(3) . . . . ?
C5 C6 C7 C8 -178.6(2) . . . . ?
C3 C2 C7 C6 -0.1(3) . . . . ?
C1 C2 C7 C6 -178.44(19) . . . . ?
C3 C2 C7 C8 179.12(19) . . . . ?
C1 C2 C7 C8 0.8(2) . . . . ?
C6 C7 C8 O2 -3.8(3) . . . . ?
C2 C7 C8 O2 177.0(2) . . . . ?
C6 C7 C8 C9 177.7(2) . . . . ?
C2 C7 C8 C9 -1.5(2) . . . . ?
O2 C8 C9 C1 -177.0(2) . . . . ?
C7 C8 C9 C1 1.5(2) . . . . ?
O2 C8 C9 C10 -55.0(3) . . . . ?
C7 C8 C9 C10 123.57(18) . . . . ?
O2 C8 C9 C19 69.5(3) . . . . ?
C7 C8 C9 C19 -111.98(19) . . . . ?
O1 C1 C9 C8 -176.8(3) . . . . ?
C2 C1 C9 C8 -1.1(2) . . . . ?
O1 C1 C9 C10 62.7(3) . . . . ?
C2 C1 C9 C10 -121.5(2) . . . . ?
O1 C1 C9 C19 -57.2(3) . . . . ?
C2 C1 C9 C19 118.6(2) . . . . ?
C8 C9 C10 C11 -33.8(3) . . . . ?
C1 C9 C10 C11 82.0(3) . . . . ?
C19 C9 C10 C11 -160.6(2) . . . . ?
C9 C10 C11 C12 111.8(3) . . . . ?
C9 C10 C11 N1 -72.4(3) . . . . ?
C10 C11 C12 C13 -2.9(5) . . . . ?
N1 C11 C12 C13 -178.7(3) . . . . ?
C11 C12 C13 C18 -9.9(5) . . . . ?
C11 C12 C13 C14 173.5(3) . . . . ?
C18 C13 C14 C15 1.7(4) . . . . ?
C12 C13 C14 C15 178.7(3) . . . . ?
C13 C14 C15 C16 0.3(4) . . . . ?
C14 C15 C16 C17 -1.3(5) . . . . ?
C15 C16 C17 C18 0.2(6) . . . . ?
C16 C17 C18 C13 1.9(6) . . . . ?
C14 C13 C18 C17 -2.8(5) . . . . ?
C12 C13 C18 C17 -179.4(3) . . . . ?
C8 C9 C19 C20 -41.3(3) . . . . ?
C1 C9 C19 C20 -153.6(2) . . . . ?
C10 C9 C19 C20 84.0(3) . . . . ?
C9 C19 C20 C21 -103.5(3) . . . . ?
C9 C19 C20 N2 79.7(3) . . . . ?
N2 C20 C21 C22 174.3(2) . . . . ?
C19 C20 C21 C22 -2.4(5) . . . . ?
C20 C21 C22 C23 -26.8(3) . . . . ?
C20 C21 C22 C27 154.6(2) . . . . ?
C27 C22 C23 C24 0.0 . . . . ?
C21 C22 C23 C24 -178.52(19) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C22 0.0 . . . . ?
C23 C22 C27 C26 0.0 . . . . ?
C21 C22 C27 C26 178.66(17) . . . . ?
C12 C11 N1 O3 169.9(3) . . . . ?
C10 C11 N1 O3 -6.7(4) . . . . ?
C12 C11 N1 O4 -12.3(5) . . . . ?
C10 C11 N1 O4 171.1(3) . . . . ?
C21 C20 N2 O5 -174.7(2) . . . . ?
C19 C20 N2 O5 2.7(3) . . . . ?
C21 C20 N2 O6 4.8(4) . . . . ?
C19 C20 N2 O6 -177.8(2) . . . . ?

_refine_diff_density_max         0.300
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.048

