# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_K68R
_audit_block_doi                 10.5517/ccdc.csd.cc2j510s
_database_code_depnum_ccdc_archive 'CCDC 2328534'
loop_
_audit_author_name
_audit_author_address
'suresh kumar yadav'
;Department of Chemistry, IIT Madras
India
;
_audit_update_record             
;
2024-01-26 deposited with the CCDC.	2024-07-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H30 N2 O5'
_chemical_formula_weight         558.61

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                   11.1034(4)
_cell_length_b                   11.1882(5)
_cell_length_c                   12.5867(5)
_cell_angle_alpha                70.9583(19)
_cell_angle_beta                 87.9029(19)
_cell_angle_gamma                71.6281(18)
_cell_volume                     1398.89(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_F_000             588
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.089
_shelx_estimated_absorpt_T_min   0.980
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18573
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.938
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_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             4922
_reflns_number_gt                3114
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0512P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4922
_refine_ls_number_parameters     381
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1245
_refine_ls_wR_factor_gt          0.1074
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_restrained_S_all      1.203
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.59520(19) 0.4164(2) 0.7825(2) 0.0404(6) Uani 1 1 d . . . . .
C2 C 0.5740(2) 0.3511(2) 0.7075(2) 0.0444(6) Uani 1 1 d . . . . .
H2 H 0.5205 0.2992 0.7271 0.053 Uiso 1 1 calc R U . . .
C3 C 0.6291(2) 0.3628(2) 0.61026(19) 0.0424(6) Uani 1 1 d . . . . .
H3 H 0.6212 0.3106 0.5683 0.051 Uiso 1 1 calc R U . . .
C4 C 0.70023(18) 0.4538(2) 0.56862(17) 0.0331(5) Uani 1 1 d . . . . .
C5 C 0.76151(19) 0.4632(2) 0.46650(17) 0.0338(5) Uani 1 1 d . . . . .
C6 C 0.81201(18) 0.5664(2) 0.42435(17) 0.0344(5) Uani 1 1 d . . . . .
C7 C 0.8857(2) 0.5976(2) 0.32083(18) 0.0397(6) Uani 1 1 d . . . . .
H7A H 0.8522 0.5799 0.2595 0.048 Uiso 1 1 calc R U . . .
H7B H 0.9753 0.5460 0.3372 0.048 Uiso 1 1 calc R U . . .
C8 C 0.86456(18) 0.7480(2) 0.29248(17) 0.0349(5) Uani 1 1 d . . . . .
C9 C 0.8477(2) 0.7708(2) 0.40738(18) 0.0406(6) Uani 1 1 d . . . . .
H9A H 0.9285 0.7617 0.4415 0.049 Uiso 1 1 calc R U . . .
H9B H 0.7885 0.8586 0.3993 0.049 Uiso 1 1 calc R U . . .
C10 C 0.79546(19) 0.6624(2) 0.47656(17) 0.0342(5) Uani 1 1 d . . . . .
C11 C 0.73695(19) 0.6553(2) 0.57696(17) 0.0339(5) Uani 1 1 d . . . . .
C12 C 0.69884(18) 0.5411(2) 0.62775(17) 0.0321(5) Uani 1 1 d . . . . .
C13 C 0.70284(19) 0.5573(2) 0.81899(18) 0.0353(5) Uani 1 1 d . . . . .
C14 C 0.8748(2) 0.5758(3) 0.8943(2) 0.0535(7) Uani 1 1 d . . . . .
H14 H 0.9614 0.5647 0.8957 0.064 Uiso 1 1 calc R U . . .
C15 C 0.8039(2) 0.6324(2) 0.9675(2) 0.0555(7) Uani 1 1 d . . . . .
H15 H 0.8416 0.6584 1.0172 0.067 Uiso 1 1 calc R U . . .
C16 C 0.6759(2) 0.6495(2) 0.9655(2) 0.0521(7) Uani 1 1 d . . . . .
H16 H 0.6256 0.6852 1.0155 0.063 Uiso 1 1 calc R U . . .
C17 C 0.6233(2) 0.6135(2) 0.88900(19) 0.0443(6) Uani 1 1 d . . . . .
H17 H 0.5364 0.6264 0.8843 0.053 Uiso 1 1 calc R U . . .
C18 C 0.77015(19) 0.3654(2) 0.40772(18) 0.0354(5) Uani 1 1 d . . . . .
C19 C 0.8261(2) 0.2289(2) 0.4635(2) 0.0439(6) Uani 1 1 d . . . . .
H19 H 0.8594 0.1989 0.5378 0.053 Uiso 1 1 calc R U . . .
C20 C 0.8326(2) 0.1382(2) 0.4094(2) 0.0570(7) Uani 1 1 d . . . . .
H20 H 0.8706 0.0474 0.4472 0.068 Uiso 1 1 calc R U . . .
C21 C 0.7832(3) 0.1814(3) 0.3001(2) 0.0605(7) Uani 1 1 d . . . . .
H21 H 0.7868 0.1198 0.2643 0.073 Uiso 1 1 calc R U . . .
C22 C 0.7281(2) 0.3159(3) 0.2432(2) 0.0554(7) Uani 1 1 d . . . . .
H22 H 0.6953 0.3451 0.1689 0.066 Uiso 1 1 calc R U . . .
C23 C 0.7217(2) 0.4073(2) 0.29686(19) 0.0435(6) Uani 1 1 d . . . . .
H23 H 0.6845 0.4979 0.2582 0.052 Uiso 1 1 calc R U . . .
C24 C 0.74459(19) 0.8304(2) 0.21500(18) 0.0364(5) Uani 1 1 d . . . . .
C25 C 0.6320(2) 1.0495(2) 0.0917(2) 0.0576(7) Uani 1 1 d . . . . .
H25A H 0.6216 1.1406 0.0865 0.069 Uiso 1 1 calc R U . . .
H25B H 0.5543 1.0310 0.1175 0.069 Uiso 1 1 calc R U . . .
C26 C 0.6528(2) 1.0358(3) -0.0215(2) 0.0648(8) Uani 1 1 d . . . . .
H26A H 0.7322 1.0487 -0.0453 0.097 Uiso 1 1 calc R U . . .
H26B H 0.5847 1.1015 -0.0744 0.097 Uiso 1 1 calc R U . . .
H26C H 0.6548 0.9482 -0.0181 0.097 Uiso 1 1 calc R U . . .
C27 C 0.9756(2) 0.7865(2) 0.23445(19) 0.0402(6) Uani 1 1 d . . . . .
C28 C 1.0803(2) 0.8092(3) 0.0655(2) 0.0606(8) Uani 1 1 d . . . . .
H28A H 1.1624 0.7452 0.0990 0.073 Uiso 1 1 calc R U . . .
H28B H 1.0799 0.8971 0.0624 0.073 Uiso 1 1 calc R U . . .
C29 C 1.0574(3) 0.8081(3) -0.0489(3) 0.1034(13) Uani 1 1 d . . . . .
H29A H 1.0641 0.7192 -0.0455 0.155 Uiso 1 1 calc R U . . .
H29B H 1.1195 0.8370 -0.0964 0.155 Uiso 1 1 calc R U . . .
H29C H 0.9737 0.8674 -0.0794 0.155 Uiso 1 1 calc R U . . .
C30 C 0.7059(3) 0.7713(2) 0.61814(18) 0.0467(6) Uani 1 1 d . . . . .
C35 C 0.5790(3) 0.8408(3) 0.6229(2) 0.0725(9) Uani 1 1 d . . . . .
H35 H 0.5155 0.8111 0.6051 0.087 Uiso 1 1 calc R U . . .
C34 C 0.5465(5) 0.9542(3) 0.6540(3) 0.1162(13) Uani 1 1 d . U . . .
H34 H 0.4614 1.0013 0.6561 0.139 Uiso 1 1 calc R U . . .
C33 C 0.6401(6) 0.9964(4) 0.6815(3) 0.1265(15) Uani 1 1 d . U . . .
H33 H 0.6175 1.0723 0.7028 0.152 Uiso 1 1 calc R U . . .
C32 C 0.7664(5) 0.9300(3) 0.6787(3) 0.1112(12) Uani 1 1 d . U . . .
H32 H 0.8288 0.9600 0.6981 0.133 Uiso 1 1 calc R U . . .
C31 C 0.7999(3) 0.8161(3) 0.6459(2) 0.0720(9) Uani 1 1 d . . . . .
H31 H 0.8852 0.7704 0.6426 0.086 Uiso 1 1 calc R U . . .
N1 N 0.65451(15) 0.51431(17) 0.73776(14) 0.0353(4) Uani 1 1 d . . . . .
N2 N 0.82704(17) 0.53561(18) 0.82108(15) 0.0428(5) Uani 1 1 d . . . . .
O1 O 0.56728(16) 0.38868(16) 0.88120(14) 0.0574(5) Uani 1 1 d . . . . .
O2 O 0.66436(15) 0.78839(17) 0.19442(14) 0.0592(5) Uani 1 1 d . . . . .
O3 O 0.73811(13) 0.95853(15) 0.17347(13) 0.0471(4) Uani 1 1 d . . . . .
O4 O 1.04901(17) 0.8228(2) 0.27167(15) 0.0730(6) Uani 1 1 d . . . . .
O5 O 0.97952(13) 0.77411(15) 0.13209(13) 0.0460(4) 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 1.231(3) . ?
C1 N1 1.405(3) . ?
C1 C2 1.434(3) . ?
C2 C3 1.334(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.436(3) . ?
C3 H3 0.9300 . ?
C4 C12 1.405(3) . ?
C4 C5 1.421(3) . ?
C5 C6 1.384(3) . ?
C5 C18 1.487(3) . ?
C6 C10 1.396(3) . ?
C6 C7 1.515(3) . ?
C7 C8 1.543(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C27 1.517(3) . ?
C8 C24 1.520(3) . ?
C8 C9 1.543(3) . ?
C9 C10 1.511(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.390(3) . ?
C11 C12 1.417(3) . ?
C11 C30 1.488(3) . ?
C12 N1 1.422(2) . ?
C13 N2 1.322(3) . ?
C13 C17 1.381(3) . ?
C13 N1 1.445(3) . ?
C14 N2 1.338(3) . ?
C14 C15 1.372(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.373(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.370(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C23 1.388(3) . ?
C18 C19 1.395(3) . ?
C19 C20 1.379(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.372(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.379(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.381(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 O2 1.200(2) . ?
C24 O3 1.336(3) . ?
C25 O3 1.460(3) . ?
C25 C26 1.485(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 O4 1.187(2) . ?
C27 O5 1.338(3) . ?
C28 O5 1.449(2) . ?
C28 C29 1.476(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C35 1.388(4) . ?
C30 C31 1.390(3) . ?
C35 C34 1.385(4) . ?
C35 H35 0.9300 . ?
C34 C33 1.365(6) . ?
C34 H34 0.9300 . ?
C33 C32 1.370(6) . ?
C33 H33 0.9300 . ?
C32 C31 1.402(4) . ?
C32 H32 0.9300 . ?
C31 H31 0.9300 . ?

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 N1 120.5(2) . . ?
O1 C1 C2 123.7(2) . . ?
N1 C1 C2 115.8(2) . . ?
C3 C2 C1 121.8(2) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C2 C3 C4 121.8(2) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C12 C4 C5 120.75(18) . . ?
C12 C4 C3 117.53(18) . . ?
C5 C4 C3 121.54(19) . . ?
C6 C5 C4 117.54(18) . . ?
C6 C5 C18 121.71(18) . . ?
C4 C5 C18 120.75(18) . . ?
C5 C6 C10 120.85(18) . . ?
C5 C6 C7 128.99(19) . . ?
C10 C6 C7 110.14(18) . . ?
C6 C7 C8 102.68(16) . . ?
C6 C7 H7A 111.2 . . ?
C8 C7 H7A 111.2 . . ?
C6 C7 H7B 111.2 . . ?
C8 C7 H7B 111.2 . . ?
H7A C7 H7B 109.1 . . ?
C27 C8 C24 108.20(17) . . ?
C27 C8 C9 112.35(17) . . ?
C24 C8 C9 109.89(17) . . ?
C27 C8 C7 111.50(17) . . ?
C24 C8 C7 110.46(17) . . ?
C9 C8 C7 104.42(16) . . ?
C10 C9 C8 103.59(17) . . ?
C10 C9 H9A 111.0 . . ?
C8 C9 H9A 111.0 . . ?
C10 C9 H9B 111.0 . . ?
C8 C9 H9B 111.0 . . ?
H9A C9 H9B 109.0 . . ?
C11 C10 C6 122.80(19) . . ?
C11 C10 C9 127.09(19) . . ?
C6 C10 C9 110.10(18) . . ?
C10 C11 C12 116.48(18) . . ?
C10 C11 C30 119.29(18) . . ?
C12 C11 C30 123.90(18) . . ?
C4 C12 C11 120.44(18) . . ?
C4 C12 N1 118.39(17) . . ?
C11 C12 N1 121.14(18) . . ?
N2 C13 C17 124.3(2) . . ?
N2 C13 N1 114.53(18) . . ?
C17 C13 N1 121.19(19) . . ?
N2 C14 C15 124.1(2) . . ?
N2 C14 H14 118.0 . . ?
C15 C14 H14 118.0 . . ?
C14 C15 C16 118.2(2) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 H15 120.9 . . ?
C17 C16 C15 119.2(2) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C13 118.1(2) . . ?
C16 C17 H17 121.0 . . ?
C13 C17 H17 121.0 . . ?
C23 C18 C19 118.5(2) . . ?
C23 C18 C5 121.0(2) . . ?
C19 C18 C5 120.54(19) . . ?
C20 C19 C18 120.5(2) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C21 C20 C19 120.2(2) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 120.2(2) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C23 119.8(2) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C18 120.8(2) . . ?
C22 C23 H23 119.6 . . ?
C18 C23 H23 119.6 . . ?
O2 C24 O3 123.7(2) . . ?
O2 C24 C8 125.6(2) . . ?
O3 C24 C8 110.73(18) . . ?
O3 C25 C26 111.7(2) . . ?
O3 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
O3 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O4 C27 O5 123.8(2) . . ?
O4 C27 C8 126.6(2) . . ?
O5 C27 C8 109.56(18) . . ?
O5 C28 C29 107.7(2) . . ?
O5 C28 H28A 110.2 . . ?
C29 C28 H28A 110.2 . . ?
O5 C28 H28B 110.2 . . ?
C29 C28 H28B 110.2 . . ?
H28A C28 H28B 108.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C30 C31 119.3(2) . . ?
C35 C30 C11 118.8(2) . . ?
C31 C30 C11 121.8(2) . . ?
C34 C35 C30 120.3(4) . . ?
C34 C35 H35 119.9 . . ?
C30 C35 H35 119.9 . . ?
C33 C34 C35 119.6(4) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C34 C33 C32 121.8(4) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C32 C31 118.8(4) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C30 C31 C32 120.1(3) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C1 N1 C12 122.43(18) . . ?
C1 N1 C13 115.65(17) . . ?
C12 N1 C13 119.38(16) . . ?
C13 N2 C14 116.12(19) . . ?
C24 O3 C25 117.36(17) . . ?
C27 O5 C28 115.98(18) . . ?

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 -165.4(2) . . . . ?
N1 C1 C2 C3 12.9(3) . . . . ?
C1 C2 C3 C4 -7.6(4) . . . . ?
C2 C3 C4 C12 -6.7(3) . . . . ?
C2 C3 C4 C5 178.3(2) . . . . ?
C12 C4 C5 C6 -4.1(3) . . . . ?
C3 C4 C5 C6 170.82(19) . . . . ?
C12 C4 C5 C18 176.09(18) . . . . ?
C3 C4 C5 C18 -9.0(3) . . . . ?
C4 C5 C6 C10 -4.2(3) . . . . ?
C18 C5 C6 C10 175.62(19) . . . . ?
C4 C5 C6 C7 177.6(2) . . . . ?
C18 C5 C6 C7 -2.6(3) . . . . ?
C5 C6 C7 C8 156.9(2) . . . . ?
C10 C6 C7 C8 -21.5(2) . . . . ?
C6 C7 C8 C27 151.06(18) . . . . ?
C6 C7 C8 C24 -88.59(19) . . . . ?
C6 C7 C8 C9 29.5(2) . . . . ?
C27 C8 C9 C10 -148.28(17) . . . . ?
C24 C8 C9 C10 91.2(2) . . . . ?
C7 C8 C9 C10 -27.3(2) . . . . ?
C5 C6 C10 C11 5.0(3) . . . . ?
C7 C6 C10 C11 -176.52(19) . . . . ?
C5 C6 C10 C9 -174.17(19) . . . . ?
C7 C6 C10 C9 4.3(2) . . . . ?
C8 C9 C10 C11 -164.4(2) . . . . ?
C8 C9 C10 C6 14.7(2) . . . . ?
C6 C10 C11 C12 2.7(3) . . . . ?
C9 C10 C11 C12 -178.3(2) . . . . ?
C6 C10 C11 C30 -171.0(2) . . . . ?
C9 C10 C11 C30 8.0(3) . . . . ?
C5 C4 C12 C11 11.9(3) . . . . ?
C3 C4 C12 C11 -163.19(19) . . . . ?
C5 C4 C12 N1 -170.11(17) . . . . ?
C3 C4 C12 N1 14.8(3) . . . . ?
C10 C11 C12 C4 -10.9(3) . . . . ?
C30 C11 C12 C4 162.5(2) . . . . ?
C10 C11 C12 N1 171.15(18) . . . . ?
C30 C11 C12 N1 -15.5(3) . . . . ?
N2 C14 C15 C16 -0.3(4) . . . . ?
C14 C15 C16 C17 -1.9(4) . . . . ?
C15 C16 C17 C13 1.9(3) . . . . ?
N2 C13 C17 C16 0.2(3) . . . . ?
N1 C13 C17 C16 178.73(19) . . . . ?
C6 C5 C18 C23 -57.0(3) . . . . ?
C4 C5 C18 C23 122.8(2) . . . . ?
C6 C5 C18 C19 123.7(2) . . . . ?
C4 C5 C18 C19 -56.5(3) . . . . ?
C23 C18 C19 C20 -0.2(3) . . . . ?
C5 C18 C19 C20 179.14(19) . . . . ?
C18 C19 C20 C21 -0.4(4) . . . . ?
C19 C20 C21 C22 0.8(4) . . . . ?
C20 C21 C22 C23 -0.6(4) . . . . ?
C21 C22 C23 C18 0.0(3) . . . . ?
C19 C18 C23 C22 0.4(3) . . . . ?
C5 C18 C23 C22 -178.93(19) . . . . ?
C27 C8 C24 O2 135.1(2) . . . . ?
C9 C8 C24 O2 -101.9(2) . . . . ?
C7 C8 C24 O2 12.7(3) . . . . ?
C27 C8 C24 O3 -46.2(2) . . . . ?
C9 C8 C24 O3 76.8(2) . . . . ?
C7 C8 C24 O3 -168.51(16) . . . . ?
C24 C8 C27 O4 125.9(3) . . . . ?
C9 C8 C27 O4 4.4(3) . . . . ?
C7 C8 C27 O4 -112.4(3) . . . . ?
C24 C8 C27 O5 -53.9(2) . . . . ?
C9 C8 C27 O5 -175.42(17) . . . . ?
C7 C8 C27 O5 67.8(2) . . . . ?
C10 C11 C30 C35 114.1(2) . . . . ?
C12 C11 C30 C35 -59.1(3) . . . . ?
C10 C11 C30 C31 -62.2(3) . . . . ?
C12 C11 C30 C31 124.6(2) . . . . ?
C31 C30 C35 C34 0.5(4) . . . . ?
C11 C30 C35 C34 -175.9(2) . . . . ?
C30 C35 C34 C33 -0.9(5) . . . . ?
C35 C34 C33 C32 0.4(6) . . . . ?
C34 C33 C32 C31 0.4(6) . . . . ?
C35 C30 C31 C32 0.3(4) . . . . ?
C11 C30 C31 C32 176.6(2) . . . . ?
C33 C32 C31 C30 -0.7(4) . . . . ?
O1 C1 N1 C12 174.16(19) . . . . ?
C2 C1 N1 C12 -4.1(3) . . . . ?
O1 C1 N1 C13 12.4(3) . . . . ?
C2 C1 N1 C13 -165.94(18) . . . . ?
C4 C12 N1 C1 -9.6(3) . . . . ?
C11 C12 N1 C1 168.43(19) . . . . ?
C4 C12 N1 C13 151.60(18) . . . . ?
C11 C12 N1 C13 -30.4(3) . . . . ?
N2 C13 N1 C1 119.3(2) . . . . ?
C17 C13 N1 C1 -59.4(3) . . . . ?
N2 C13 N1 C12 -43.1(3) . . . . ?
C17 C13 N1 C12 138.2(2) . . . . ?
C17 C13 N2 C14 -2.2(3) . . . . ?
N1 C13 N2 C14 179.16(19) . . . . ?
C15 C14 N2 C13 2.2(4) . . . . ?
O2 C24 O3 C25 -5.0(3) . . . . ?
C8 C24 O3 C25 176.25(18) . . . . ?
C26 C25 O3 C24 -77.2(3) . . . . ?
O4 C27 O5 C28 -0.6(3) . . . . ?
C8 C27 O5 C28 179.29(17) . . . . ?
C29 C28 O5 C27 -171.8(2) . . . . ?

_refine_diff_density_max         0.257
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.041



