# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_H2LDMF
_database_code_depnum_ccdc_archive 'CCDC 2060077'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2021-09-01 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            'C28 H24 N2 O5'
_chemical_formula_weight         468.49

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                   8.7480(8)
_cell_length_b                   8.7951(8)
_cell_length_c                   15.4152(18)
_cell_angle_alpha                96.274(9)
_cell_angle_beta                 97.889(9)
_cell_angle_gamma                98.627(8)
_cell_volume                     1151.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    967
_cell_measurement_theta_min      3.3620
_cell_measurement_theta_max      20.9970

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_F_000             492
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.094
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87391
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   multi-scan
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7842
_diffrn_reflns_av_unetI/netI     0.0976
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.871
_diffrn_reflns_theta_max         25.045
_diffrn_reflns_theta_full        25.045
_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             4081
_reflns_number_gt                1833
_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)+(0.0073P)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         4081
_refine_ls_number_parameters     320
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1562
_refine_ls_R_factor_gt           0.0612
_refine_ls_wR_factor_ref         0.0916
_refine_ls_wR_factor_gt          0.0720
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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
O4 O 0.1991(2) -0.0690(2) 0.13690(15) 0.0602(7) Uani 1 1 d . . . . .
H4 H 0.1932 -0.1625 0.1386 0.090 Uiso 1 1 calc R U . . .
O3 O 0.4351(2) -0.0639(2) 0.21213(15) 0.0640(7) Uani 1 1 d . . . . .
O2 O 0.1363(3) 0.6291(2) 0.13122(14) 0.0679(8) Uani 1 1 d . . . . .
O1 O -0.0161(3) 0.3989(2) 0.10585(18) 0.0731(8) Uani 1 1 d . . . . .
H1A H -0.0840 0.4513 0.0936 0.110 Uiso 1 1 calc R U . . .
O5 O 0.7631(3) 0.5538(3) 0.06209(16) 0.0827(9) Uani 1 1 d . . . . .
N2 N 0.6949(3) 0.7925(3) 0.06297(18) 0.0657(9) Uani 1 1 d . . . . .
N1 N 0.6498(3) 0.5152(3) 0.28446(18) 0.0676(9) Uani 1 1 d . . . . .
H1 H 0.6529 0.6135 0.2966 0.081 Uiso 1 1 calc R U . . .
C8 C 0.3356(4) 0.0048(3) 0.1821(2) 0.0458(9) Uani 1 1 d . . . . .
C6 C 0.3491(4) 0.1765(3) 0.19016(19) 0.0380(8) Uani 1 1 d . . . . .
C4 C 0.5116(4) 0.4264(3) 0.2431(2) 0.0476(9) Uani 1 1 d . . . . .
C23 C 1.0788(4) 0.1956(3) 0.5385(2) 0.0412(8) Uani 1 1 d . . . . .
C2 C 0.2465(4) 0.4081(3) 0.16718(19) 0.0427(8) Uani 1 1 d . . . . .
C7 C 0.2256(3) 0.2461(3) 0.15708(18) 0.0430(8) Uani 1 1 d . . . . .
H7 H 0.1314 0.1866 0.1289 0.052 Uiso 1 1 calc R U . . .
C3 C 0.3862(4) 0.4958(3) 0.20818(19) 0.0470(9) Uani 1 1 d . . . . .
H3 H 0.3981 0.6034 0.2130 0.056 Uiso 1 1 calc R U . . .
C14 C 0.9461(4) 0.2619(3) 0.5077(2) 0.0428(8) Uani 1 1 d . . . . .
C15 C 0.9325(4) 0.3175(3) 0.4246(2) 0.0459(9) Uani 1 1 d . . . . .
C5 C 0.4892(4) 0.2632(3) 0.23312(18) 0.0467(9) Uani 1 1 d . . . . .
H5 H 0.5694 0.2134 0.2557 0.056 Uiso 1 1 calc R U . . .
C10 C 0.8021(4) 0.3865(3) 0.3963(2) 0.0462(9) Uani 1 1 d . . . . .
C18 C 1.1980(4) 0.1832(3) 0.4858(2) 0.0475(9) Uani 1 1 d . . . . .
C13 C 0.8289(4) 0.2756(3) 0.5621(2) 0.0482(9) Uani 1 1 d . . . . .
C1 C 0.1187(4) 0.4904(4) 0.1334(2) 0.0494(9) Uani 1 1 d . . . . .
C16 C 1.0544(4) 0.3017(3) 0.3722(2) 0.0501(9) Uani 1 1 d . . . . .
H16 H 1.0467 0.3357 0.3170 0.060 Uiso 1 1 calc R U . . .
C22 C 1.0916(4) 0.1410(3) 0.6223(2) 0.0513(9) Uani 1 1 d . . . . .
C17 C 1.1800(4) 0.2382(3) 0.4017(2) 0.0532(9) Uani 1 1 d . . . . .
H17 H 1.2570 0.2302 0.3662 0.064 Uiso 1 1 calc R U . . .
C11 C 0.6896(4) 0.3982(3) 0.4493(2) 0.0571(10) Uani 1 1 d . . . . .
H11 H 0.6035 0.4434 0.4303 0.069 Uiso 1 1 calc R U . . .
C12 C 0.7019(4) 0.3436(4) 0.5313(2) 0.0584(10) Uani 1 1 d . . . . .
H12 H 0.6238 0.3528 0.5659 0.070 Uiso 1 1 calc R U . . .
C21 C 1.2251(4) 0.0795(3) 0.6522(2) 0.0608(10) Uani 1 1 d . . . . .
H21 H 1.2359 0.0449 0.7073 0.073 Uiso 1 1 calc R U . . .
C25 C 0.8457(4) 0.2171(4) 0.6450(2) 0.0571(10) Uani 1 1 d . . . . .
H25 H 0.7685 0.2236 0.6806 0.069 Uiso 1 1 calc R U . . .
C19 C 1.3276(4) 0.1205(3) 0.5174(2) 0.0600(10) Uani 1 1 d . . . . .
H19 H 1.4065 0.1120 0.4832 0.072 Uiso 1 1 calc R U . . .
C9 C 0.7928(3) 0.4516(3) 0.3091(2) 0.0572(10) Uani 1 1 d . . . . .
H9A H 0.8824 0.5327 0.3121 0.069 Uiso 1 1 calc R U . . .
H9B H 0.7999 0.3699 0.2629 0.069 Uiso 1 1 calc R U . . .
C20 C 1.3397(4) 0.0702(4) 0.6007(3) 0.0664(11) Uani 1 1 d . . . . .
H20 H 1.4277 0.0294 0.6215 0.080 Uiso 1 1 calc R U . . .
C24 C 0.9707(4) 0.1527(4) 0.6730(2) 0.0626(10) Uani 1 1 d . . . . .
H24 H 0.9774 0.1150 0.7272 0.075 Uiso 1 1 calc R U . . .
C26 C 0.7960(4) 0.6971(4) 0.0776(2) 0.0734(12) Uani 1 1 d . . . . .
H26 H 0.8989 0.7405 0.1012 0.088 Uiso 1 1 calc R U . . .
C28 C 0.5329(4) 0.7324(4) 0.0251(2) 0.0855(13) Uani 1 1 d . . . . .
H28A H 0.5197 0.6218 0.0105 0.128 Uiso 1 1 calc R U . . .
H28B H 0.5058 0.7783 -0.0274 0.128 Uiso 1 1 calc R U . . .
H28C H 0.4661 0.7575 0.0672 0.128 Uiso 1 1 calc R U . . .
C27 C 0.7453(4) 0.9596(4) 0.0801(2) 0.0890(14) Uani 1 1 d . . . . .
H27A H 0.8535 0.9822 0.1066 0.134 Uiso 1 1 calc R U . . .
H27B H 0.6832 1.0042 0.1196 0.134 Uiso 1 1 calc R U . . .
H27C H 0.7324 1.0028 0.0256 0.134 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
O4 C8 1.331(3) . ?
O4 H4 0.8200 . ?
O3 C8 1.202(3) . ?
O2 C1 1.212(3) . ?
O1 C1 1.312(3) . ?
O1 H1A 0.8200 . ?
O5 C26 1.239(4) . ?
N2 C26 1.321(3) . ?
N2 C28 1.453(4) . ?
N2 C27 1.453(4) . ?
N1 C4 1.370(3) . ?
N1 C9 1.465(3) . ?
N1 H1 0.8600 . ?
C8 C6 1.487(3) . ?
C6 C5 1.381(4) . ?
C6 C7 1.385(3) . ?
C4 C3 1.405(3) . ?
C4 C5 1.407(3) . ?
C23 C18 1.416(4) . ?
C23 C22 1.422(4) . ?
C23 C14 1.424(4) . ?
C2 C3 1.373(4) . ?
C2 C7 1.398(3) . ?
C2 C1 1.486(4) . ?
C7 H7 0.9300 . ?
C3 H3 0.9300 . ?
C14 C15 1.416(4) . ?
C14 C13 1.421(4) . ?
C15 C10 1.410(4) . ?
C15 C16 1.437(4) . ?
C5 H5 0.9300 . ?
C10 C11 1.371(4) . ?
C10 C9 1.515(4) . ?
C18 C19 1.386(4) . ?
C18 C17 1.430(4) . ?
C13 C12 1.391(4) . ?
C13 C25 1.426(4) . ?
C16 C17 1.352(4) . ?
C16 H16 0.9300 . ?
C22 C21 1.403(4) . ?
C22 C24 1.407(4) . ?
C17 H17 0.9300 . ?
C11 C12 1.397(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C21 C20 1.368(4) . ?
C21 H21 0.9300 . ?
C25 C24 1.346(4) . ?
C25 H25 0.9300 . ?
C19 C20 1.399(4) . ?
C19 H19 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C20 H20 0.9300 . ?
C24 H24 0.9300 . ?
C26 H26 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 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
C8 O4 H4 109.5 . . ?
C1 O1 H1A 109.5 . . ?
C26 N2 C28 120.5(3) . . ?
C26 N2 C27 120.7(3) . . ?
C28 N2 C27 118.7(3) . . ?
C4 N1 C9 123.5(3) . . ?
C4 N1 H1 118.3 . . ?
C9 N1 H1 118.3 . . ?
O3 C8 O4 122.0(3) . . ?
O3 C8 C6 125.1(3) . . ?
O4 C8 C6 112.9(3) . . ?
C5 C6 C7 121.6(3) . . ?
C5 C6 C8 117.1(3) . . ?
C7 C6 C8 121.3(3) . . ?
N1 C4 C3 120.8(3) . . ?
N1 C4 C5 121.8(3) . . ?
C3 C4 C5 117.3(3) . . ?
C18 C23 C22 119.9(3) . . ?
C18 C23 C14 120.2(3) . . ?
C22 C23 C14 120.0(3) . . ?
C3 C2 C7 120.9(3) . . ?
C3 C2 C1 118.1(3) . . ?
C7 C2 C1 121.0(3) . . ?
C6 C7 C2 118.2(3) . . ?
C6 C7 H7 120.9 . . ?
C2 C7 H7 120.9 . . ?
C2 C3 C4 121.4(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 C23 120.5(3) . . ?
C13 C14 C23 119.3(3) . . ?
C10 C15 C14 119.6(3) . . ?
C10 C15 C16 122.4(3) . . ?
C14 C15 C16 118.0(3) . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C11 C10 C15 119.7(3) . . ?
C11 C10 C9 121.4(3) . . ?
C15 C10 C9 118.9(3) . . ?
C19 C18 C23 119.5(3) . . ?
C19 C18 C17 122.4(3) . . ?
C23 C18 C17 118.1(3) . . ?
C12 C13 C14 118.3(3) . . ?
C12 C13 C25 123.1(3) . . ?
C14 C13 C25 118.6(3) . . ?
O2 C1 O1 122.6(3) . . ?
O2 C1 C2 123.5(3) . . ?
O1 C1 C2 113.8(3) . . ?
C17 C16 C15 121.2(3) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C21 C22 C24 122.2(4) . . ?
C21 C22 C23 118.9(3) . . ?
C24 C22 C23 118.8(3) . . ?
C16 C17 C18 121.9(3) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C10 C11 C12 121.2(3) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C13 C12 C11 121.2(3) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C20 C21 C22 120.2(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C24 C25 C13 121.5(3) . . ?
C24 C25 H25 119.3 . . ?
C13 C25 H25 119.3 . . ?
C18 C19 C20 119.9(3) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
N1 C9 C10 114.4(3) . . ?
N1 C9 H9A 108.7 . . ?
C10 C9 H9A 108.7 . . ?
N1 C9 H9B 108.7 . . ?
C10 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C21 C20 C19 121.6(3) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C25 C24 C22 121.7(3) . . ?
C25 C24 H24 119.1 . . ?
C22 C24 H24 119.1 . . ?
O5 C26 N2 124.5(4) . . ?
O5 C26 H26 117.7 . . ?
N2 C26 H26 117.7 . . ?
N2 C28 H28A 109.5 . . ?
N2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 C27 H27A 109.5 . . ?
N2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

_refine_diff_density_max         0.173
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.043



####################################################################### 
# 
# 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_H2LDMPA
_database_code_depnum_ccdc_archive 'CCDC 2060078'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2021-09-01 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            'C31 H26 N4 O4'
_chemical_formula_weight         518.56

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                   7.9646(15)
_cell_length_b                   12.144(2)
_cell_length_c                   14.685(3)
_cell_angle_alpha                112.558(2)
_cell_angle_beta                 90.032(3)
_cell_angle_gamma                99.526(2)
_cell_volume                     1290.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4134
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      20.88

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_F_000             544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.090
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_process_details   multi-scan
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35583
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.505
_diffrn_reflns_theta_max         25.045
_diffrn_reflns_theta_full        25.045
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4573
_reflns_number_gt                2961
_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)+(0.1000P)²+0.0642P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4573
_refine_ls_number_parameters     370
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1745
_refine_ls_wR_factor_gt          0.1512
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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
O4 O 0.6626(2) 0.44552(14) 0.92570(12) 0.0623(5) Uani 1 1 d . . . . .
O1 O 0.6589(2) 0.03653(14) 0.92697(13) 0.0637(5) Uani 1 1 d D . . . .
O2 O 0.5028(3) -0.12327(14) 0.80916(13) 0.0776(6) Uani 1 1 d . . . . .
N3 N 0.7342(2) 0.88545(14) 0.01079(13) 0.0495(5) Uani 1 1 d . . . . .
N4 N 0.7445(2) 0.68680(15) 0.00521(13) 0.0478(5) Uani 1 1 d . . . . .
O3 O 0.5098(3) 0.45981(14) 0.80610(14) 0.0873(7) Uani 1 1 d . . . . .
N2 N 0.5600(3) 0.71591(19) -0.10012(16) 0.0635(6) Uani 1 1 d . . . . .
N1 N 0.2980(3) 0.03345(17) 0.56711(15) 0.0669(6) Uani 1 1 d . . . . .
H1 H 0.2478 -0.0409 0.5475 0.080 Uiso 1 1 calc R U . . .
C7 C 0.5759(3) 0.19238(18) 0.84285(16) 0.0456(5) Uani 1 1 d . . . . .
H7 H 0.6418 0.2270 0.9026 0.055 Uiso 1 1 calc R U . . .
C2 C 0.5243(3) 0.06690(18) 0.79707(16) 0.0449(5) Uani 1 1 d . . . . .
C31 C 0.6821(3) 0.76364(18) -0.02707(16) 0.0462(5) Uani 1 1 d . . . . .
C6 C 0.5267(3) 0.26431(18) 0.79729(16) 0.0449(5) Uani 1 1 d . . . . .
C5 C 0.4331(3) 0.21210(18) 0.70628(16) 0.0496(6) Uani 1 1 d . . . . .
H5 H 0.4008 0.2616 0.6768 0.060 Uiso 1 1 calc R U . . .
C1 C 0.5617(3) -0.01572(19) 0.84452(18) 0.0506(6) Uani 1 1 d . . . . .
C29 C 0.8518(3) 0.93218(19) 0.08741(17) 0.0524(6) Uani 1 1 d . . . . .
C8 C 0.5652(3) 0.39901(19) 0.84338(17) 0.0501(6) Uani 1 1 d . . . . .
C10 C 0.1401(3) 0.16759(19) 0.51937(16) 0.0498(6) Uani 1 1 d . . . . .
C15 C 0.1135(3) 0.22841(19) 0.45692(17) 0.0526(6) Uani 1 1 d . . . . .
C3 C 0.4320(3) 0.01546(18) 0.70671(17) 0.0493(6) Uani 1 1 d . . . . .
H3 H 0.3991 -0.0683 0.6772 0.059 Uiso 1 1 calc R U . . .
C4 C 0.3873(3) 0.08682(19) 0.65878(17) 0.0507(6) Uani 1 1 d . . . . .
C27 C 0.8628(3) 0.7359(2) 0.08190(17) 0.0520(6) Uani 1 1 d . . . . .
C28 C 0.9172(3) 0.8591(2) 0.12507(18) 0.0565(6) Uani 1 1 d . . . . .
H28 H 0.9971 0.8927 0.1790 0.068 Uiso 1 1 calc R U . . .
C14 C -0.0313(3) 0.28580(19) 0.46750(18) 0.0565(6) Uani 1 1 d . . . . .
C23 C -0.0665(3) 0.34146(19) 0.4019(2) 0.0612(7) Uani 1 1 d . . . . .
C11 C 0.0312(3) 0.1713(2) 0.59277(18) 0.0613(7) Uani 1 1 d . . . . .
H11 H 0.0505 0.1328 0.6346 0.074 Uiso 1 1 calc R U . . .
C13 C -0.1427(3) 0.2862(2) 0.54336(19) 0.0590(6) Uani 1 1 d . . . . .
C9 C 0.2856(3) 0.0972(2) 0.50297(18) 0.0605(7) Uani 1 1 d . . . . .
H9A H 0.2733 0.0389 0.4351 0.073 Uiso 1 1 calc R U . . .
H9B H 0.3920 0.1533 0.5113 0.073 Uiso 1 1 calc R U . . .
C16 C 0.2263(3) 0.2348(2) 0.38250(18) 0.0626(7) Uani 1 1 d . . . . .
H16 H 0.3225 0.1987 0.3751 0.075 Uiso 1 1 calc R U . . .
C12 C -0.1068(3) 0.2311(2) 0.60606(19) 0.0646(7) Uani 1 1 d . . . . .
H12 H -0.1759 0.2340 0.6577 0.078 Uiso 1 1 calc R U . . .
C30 C 0.9058(4) 1.0676(2) 0.1304(2) 0.0688(7) Uani 1 1 d . . . . .
H30C H 0.9033 1.0976 0.0788 0.103 Uiso 1 1 calc R U . . .
H30A H 1.0195 1.0886 0.1609 0.103 Uiso 1 1 calc R U . . .
H30B H 0.8290 1.1033 0.1790 0.103 Uiso 1 1 calc R U . . .
C18 C 0.0461(4) 0.3445(2) 0.3285(2) 0.0730(8) Uani 1 1 d . . . . .
C22 C -0.2174(4) 0.3925(2) 0.4097(3) 0.0799(9) Uani 1 1 d . . . . .
C26 C 0.9290(4) 0.6492(2) 0.1171(2) 0.0743(8) Uani 1 1 d . . . . .
H26B H 0.9440 0.5784 0.0612 0.112 Uiso 1 1 calc R U . . .
H26A H 0.8487 0.6263 0.1582 0.112 Uiso 1 1 calc R U . . .
H6C H 1.0365 0.6876 0.1543 0.112 Uiso 1 1 calc R U . . .
C17 C 0.1967(4) 0.2918(2) 0.3227(2) 0.0713(8) Uani 1 1 d . . . . .
H17 H 0.2752 0.2971 0.2770 0.086 Uiso 1 1 calc R U . . .
C25 C -0.2886(4) 0.3430(2) 0.5504(2) 0.0790(8) Uani 1 1 d . . . . .
H25 H -0.3607 0.3463 0.6009 0.095 Uiso 1 1 calc R U . . .
C24 C -0.3243(4) 0.3915(3) 0.4861(3) 0.0914(10) Uani 1 1 d . . . . .
H24 H -0.4223 0.4254 0.4920 0.110 Uiso 1 1 calc R U . . .
C19 C 0.0071(5) 0.3973(3) 0.2635(3) 0.0981(11) Uani 1 1 d . . . . .
H19 H 0.0809 0.4005 0.2151 0.118 Uiso 1 1 calc R U . . .
C20 C -0.1414(6) 0.4447(3) 0.2709(3) 0.1123(14) Uani 1 1 d . . . . .
H20 H -0.1667 0.4783 0.2265 0.135 Uiso 1 1 calc R U . . .
C21 C -0.2519(6) 0.4435(3) 0.3422(3) 0.1048(13) Uani 1 1 d . . . . .
H21 H -0.3502 0.4765 0.3458 0.126 Uiso 1 1 calc R U . . .
H4 H 0.691(4) 0.535(3) 0.950(2) 0.096(9) Uiso 1 1 d . . . . .
H1A H 0.670(4) -0.017(2) 0.953(2) 0.114(12) Uiso 1 1 d D . . . .
H2B H 0.522(3) 0.764(2) -0.1254(18) 0.063(7) Uiso 1 1 d . . . . .
H2A H 0.527(3) 0.634(2) -0.1298(18) 0.064(7) Uiso 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
O4 C8 1.308(3) . ?
O4 H4 0.99(3) . ?
O1 C1 1.310(3) . ?
O1 H1A 0.890(18) . ?
O2 C1 1.213(3) . ?
N3 C29 1.341(3) . ?
N3 C31 1.355(3) . ?
N4 C27 1.345(3) . ?
N4 C31 1.355(3) . ?
O3 C8 1.207(2) . ?
N2 C31 1.330(3) . ?
N2 H2B 0.89(3) . ?
N2 H2A 0.91(3) . ?
N1 C4 1.384(3) . ?
N1 C9 1.443(3) . ?
N1 H1 0.8600 . ?
C7 C6 1.388(3) . ?
C7 C2 1.396(3) . ?
C7 H7 0.9300 . ?
C2 C3 1.379(3) . ?
C2 C1 1.489(3) . ?
C6 C5 1.391(3) . ?
C6 C8 1.487(3) . ?
C5 C4 1.391(3) . ?
C5 H5 0.9300 . ?
C29 C28 1.376(3) . ?
C29 C30 1.503(3) . ?
C10 C11 1.376(3) . ?
C10 C15 1.415(3) . ?
C10 C9 1.516(3) . ?
C15 C14 1.423(3) . ?
C15 C16 1.432(3) . ?
C3 C4 1.394(3) . ?
C3 H3 0.9300 . ?
C27 C28 1.373(3) . ?
C27 C26 1.500(3) . ?
C28 H28 0.9300 . ?
C14 C23 1.422(3) . ?
C14 C13 1.424(4) . ?
C23 C18 1.411(4) . ?
C23 C22 1.427(4) . ?
C11 C12 1.388(4) . ?
C11 H11 0.9300 . ?
C13 C12 1.384(4) . ?
C13 C25 1.430(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C16 C17 1.351(3) . ?
C16 H16 0.9300 . ?
C12 H12 0.9300 . ?
C30 H30C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C18 C19 1.397(4) . ?
C18 C17 1.438(4) . ?
C22 C21 1.403(5) . ?
C22 C24 1.412(5) . ?
C26 H26B 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H6C 0.9600 . ?
C17 H17 0.9300 . ?
C25 C24 1.343(4) . ?
C25 H25 0.9300 . ?
C24 H24 0.9300 . ?
C19 C20 1.386(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.370(5) . ?
C20 H20 0.9300 . ?
C21 H21 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
C8 O4 H4 111.6(17) . . ?
C1 O1 H1A 110(2) . . ?
C29 N3 C31 117.02(18) . . ?
C27 N4 C31 117.33(18) . . ?
C31 N2 H2B 119.2(15) . . ?
C31 N2 H2A 119.9(15) . . ?
H2B N2 H2A 120(2) . . ?
C4 N1 C9 122.82(19) . . ?
C4 N1 H1 118.6 . . ?
C9 N1 H1 118.6 . . ?
C6 C7 C2 118.5(2) . . ?
C6 C7 H7 120.7 . . ?
C2 C7 H7 120.7 . . ?
C3 C2 C7 120.63(19) . . ?
C3 C2 C1 117.60(18) . . ?
C7 C2 C1 121.7(2) . . ?
N2 C31 N4 117.50(18) . . ?
N2 C31 N3 118.03(19) . . ?
N4 C31 N3 124.5(2) . . ?
C7 C6 C5 120.63(19) . . ?
C7 C6 C8 122.5(2) . . ?
C5 C6 C8 116.79(19) . . ?
C6 C5 C4 120.8(2) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
O2 C1 O1 123.2(2) . . ?
O2 C1 C2 121.5(2) . . ?
O1 C1 C2 115.23(18) . . ?
N3 C29 C28 121.2(2) . . ?
N3 C29 C30 116.6(2) . . ?
C28 C29 C30 122.1(2) . . ?
O3 C8 O4 123.2(2) . . ?
O3 C8 C6 121.4(2) . . ?
O4 C8 C6 115.44(19) . . ?
C11 C10 C15 119.3(2) . . ?
C11 C10 C9 121.1(2) . . ?
C15 C10 C9 119.6(2) . . ?
C10 C15 C14 119.2(2) . . ?
C10 C15 C16 122.8(2) . . ?
C14 C15 C16 117.9(2) . . ?
C2 C3 C4 121.16(19) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
N1 C4 C5 121.52(19) . . ?
N1 C4 C3 120.36(19) . . ?
C5 C4 C3 118.1(2) . . ?
N4 C27 C28 120.8(2) . . ?
N4 C27 C26 116.4(2) . . ?
C28 C27 C26 122.8(2) . . ?
C27 C28 C29 119.1(2) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C23 C14 C15 120.4(3) . . ?
C23 C14 C13 119.8(2) . . ?
C15 C14 C13 119.8(2) . . ?
C18 C23 C14 120.1(2) . . ?
C18 C23 C22 120.1(3) . . ?
C14 C23 C22 119.8(3) . . ?
C10 C11 C12 121.8(2) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C12 C13 C14 119.0(2) . . ?
C12 C13 C25 122.9(3) . . ?
C14 C13 C25 118.1(3) . . ?
N1 C9 C10 115.7(2) . . ?
N1 C9 H9A 108.4 . . ?
C10 C9 H9A 108.4 . . ?
N1 C9 H9B 108.4 . . ?
C10 C9 H9B 108.4 . . ?
H9A C9 H9B 107.4 . . ?
C17 C16 C15 121.7(3) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C13 C12 C11 120.7(3) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C29 C30 H30C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
H30C C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30C C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C19 C18 C23 119.2(3) . . ?
C19 C18 C17 122.3(3) . . ?
C23 C18 C17 118.5(2) . . ?
C21 C22 C24 122.8(3) . . ?
C21 C22 C23 118.7(4) . . ?
C24 C22 C23 118.6(3) . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26A 109.5 . . ?
H26B C26 H26A 109.5 . . ?
C27 C26 H6C 109.5 . . ?
H26B C26 H6C 109.5 . . ?
H26A C26 H6C 109.5 . . ?
C16 C17 C18 121.2(3) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C24 C25 C13 121.7(3) . . ?
C24 C25 H25 119.1 . . ?
C13 C25 H25 119.1 . . ?
C25 C24 C22 121.9(3) . . ?
C25 C24 H24 119.1 . . ?
C22 C24 H24 119.1 . . ?
C20 C19 C18 120.1(4) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C19 121.7(3) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C22 120.3(4) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?

_refine_diff_density_max         0.265
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.038



####################################################################### 
# 
# 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_H2LPHEN
_database_code_depnum_ccdc_archive 'CCDC 2060079'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2021-09-01 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            'C31 H21 N2 O4'
_chemical_formula_weight         485.50

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                   8.8551(7)
_cell_length_b                   9.9074(7)
_cell_length_c                   14.9941(12)
_cell_angle_alpha                103.891(6)
_cell_angle_beta                 95.539(6)
_cell_angle_gamma                112.603(7)
_cell_volume                     1152.43(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2131
_cell_measurement_theta_min      3.7550
_cell_measurement_theta_max      26.0550

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_F_000             506
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.094
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88376
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   multi-scan
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8015
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.916
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_full        25.048
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4082
_reflns_number_gt                2823
_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)+(0.0597P)²+0.6308P] 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         4082
_refine_ls_number_parameters     336
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_ref         0.1642
_refine_ls_wR_factor_gt          0.1416
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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 0.6250(2) 0.6798(2) 0.08999(16) 0.0594(6) Uani 1 1 d . . . . .
H1A H 0.5771 0.7284 0.0729 0.089 Uiso 1 1 calc R U . . .
N2 N 0.5195(2) 0.8786(2) 0.02645(15) 0.0411(5) Uani 1 1 d . . . . .
O4 O 1.0541(2) 0.4886(3) 0.1163(2) 0.0802(8) Uani 1 1 d . . . . .
H4 H 1.1451 0.4867 0.1129 0.120 Uiso 1 1 calc R U . . .
O2 O 0.3829(2) 0.5619(3) 0.12633(19) 0.0760(7) Uani 1 1 d . . . . .
O3 O 1.0135(3) 0.2880(3) 0.16600(19) 0.0815(8) Uani 1 1 d . . . . .
N1 N 0.4806(3) 0.2075(3) 0.29290(19) 0.0625(7) Uani 1 1 d . . . . .
H1 H 0.4054 0.2305 0.3161 0.075 Uiso 1 1 calc R U . . .
C2 C 0.5969(3) 0.4805(3) 0.15573(18) 0.0387(6) Uani 1 1 d . . . . .
C6 C 0.8055(3) 0.3836(3) 0.16694(18) 0.0395(6) Uani 1 1 d . . . . .
C28 C 0.6254(3) 0.9590(3) -0.01988(18) 0.0396(6) Uani 1 1 d . . . . .
C7 C 0.7459(3) 0.4786(3) 0.13565(18) 0.0398(6) Uani 1 1 d . . . . .
H7 H 0.8053 0.5402 0.1016 0.048 Uiso 1 1 calc R U . . .
C29 C 0.3937(3) 0.9176(3) 0.04607(18) 0.0406(6) Uani 1 1 d . . . . .
C4 C 0.5691(3) 0.2945(3) 0.24049(19) 0.0454(7) Uani 1 1 d . . . . .
C10 C 0.6369(3) 0.1214(3) 0.39804(18) 0.0435(6) Uani 1 1 d . . . . .
C8 C 0.9663(3) 0.3797(3) 0.1502(2) 0.0490(7) Uani 1 1 d . . . . .
C3 C 0.5095(3) 0.3897(3) 0.20763(18) 0.0440(6) Uani 1 1 d . . . . .
H3 H 0.4099 0.3921 0.2208 0.053 Uiso 1 1 calc R U . . .
C5 C 0.7176(3) 0.2922(3) 0.21867(18) 0.0440(6) Uani 1 1 d . . . . .
H5 H 0.7587 0.2288 0.2389 0.053 Uiso 1 1 calc R U . . .
C15 C 0.6573(3) 0.0060(3) 0.42905(19) 0.0451(7) Uani 1 1 d . . . . .
C1 C 0.5233(3) 0.5768(3) 0.12309(19) 0.0449(7) Uani 1 1 d . . . . .
C23 C 0.8013(3) -0.0694(3) 0.54483(19) 0.0463(7) Uani 1 1 d . . . . .
C27 C 0.7569(3) 0.9195(3) -0.0453(2) 0.0485(7) Uani 1 1 d . . . . .
H27 H 0.7703 0.8391 -0.0293 0.058 Uiso 1 1 calc R U . . .
C30 C 0.2771(3) 0.8349(3) 0.0930(2) 0.0515(7) Uani 1 1 d . . . . .
H30 H 0.2858 0.7525 0.1087 0.062 Uiso 1 1 calc R U . . .
C13 C 0.8834(3) 0.2030(3) 0.55912(19) 0.0500(7) Uani 1 1 d . . . . .
C14 C 0.7786(3) 0.0441(3) 0.51000(19) 0.0455(7) Uani 1 1 d . . . . .
C26 C 0.8627(3) 0.9989(4) -0.0927(2) 0.0557(8) Uani 1 1 d . . . . .
H26 H 0.9465 0.9706 -0.1107 0.067 Uiso 1 1 calc R U . . .
C31 C 0.1527(4) 0.8758(4) 0.1151(2) 0.0595(8) Uani 1 1 d . . . . .
H31 H 0.0762 0.8204 0.1456 0.071 Uiso 1 1 calc R U . . .
C9 C 0.5056(3) 0.0798(4) 0.3117(2) 0.0550(8) Uani 1 1 d . . . . .
H9A H 0.5365 0.0288 0.2576 0.066 Uiso 1 1 calc R U . . .
H9B H 0.3999 0.0069 0.3184 0.066 Uiso 1 1 calc R U . . .
C16 C 0.5554(4) -0.1561(3) 0.3813(2) 0.0538(7) Uani 1 1 d . . . . .
H16 H 0.4744 -0.1854 0.3275 0.065 Uiso 1 1 calc R U . . .
C11 C 0.7402(4) 0.2737(3) 0.4467(2) 0.0574(8) Uani 1 1 d . . . . .
H11 H 0.7280 0.3510 0.4260 0.069 Uiso 1 1 calc R U . . .
C12 C 0.8616(4) 0.3123(4) 0.5260(2) 0.0589(8) Uani 1 1 d . . . . .
H12 H 0.9295 0.4152 0.5572 0.071 Uiso 1 1 calc R U . . .
C18 C 0.6964(4) -0.2290(4) 0.4957(2) 0.0584(8) Uani 1 1 d . . . . .
C24 C 1.0261(4) 0.1268(4) 0.6716(2) 0.0672(9) Uani 1 1 d . . . . .
H24 H 1.1087 0.1547 0.7243 0.081 Uiso 1 1 calc R U . . .
C22 C 0.9225(4) -0.0305(4) 0.6260(2) 0.0601(8) Uani 1 1 d . . . . .
C17 C 0.5768(4) -0.2649(4) 0.4140(2) 0.0603(8) Uani 1 1 d . . . . .
H17 H 0.5100 -0.3675 0.3815 0.072 Uiso 1 1 calc R U . . .
C21 C 0.9377(5) -0.1471(5) 0.6588(3) 0.0711(10) Uani 1 1 d . . . . .
H21 H 1.0172 -0.1217 0.7125 0.085 Uiso 1 1 calc R U . . .
C25 C 1.0070(4) 0.2376(4) 0.6396(2) 0.0639(9) Uani 1 1 d . . . . .
H25 H 1.0772 0.3398 0.6714 0.077 Uiso 1 1 calc R U . . .
C19 C 0.7185(5) -0.3396(4) 0.5305(3) 0.0709(10) Uani 1 1 d . . . . .
H19 H 0.6540 -0.4430 0.4989 0.085 Uiso 1 1 calc R U . . .
C20 C 0.8369(6) -0.2968(6) 0.6126(3) 0.0854(12) Uani 1 1 d . . . . .
H20 H 0.8470 -0.3724 0.6361 0.102 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 1.312(3) . ?
O1 H1A 0.8200 . ?
N2 C28 1.347(3) . ?
N2 C29 1.348(3) . ?
O4 C8 1.311(3) . ?
O4 H4 0.8200 . ?
O2 C1 1.201(3) . ?
O3 C8 1.196(3) . ?
N1 C4 1.378(3) . ?
N1 C9 1.450(4) . ?
N1 H1 0.8600 . ?
C2 C7 1.388(3) . ?
C2 C3 1.390(3) . ?
C2 C1 1.489(3) . ?
C6 C7 1.389(3) . ?
C6 C5 1.393(3) . ?
C6 C8 1.483(4) . ?
C28 C27 1.420(4) . ?
C28 C29 1.433(3) 2_675 ?
C7 H7 0.9300 . ?
C29 C30 1.414(4) . ?
C29 C28 1.433(3) 2_675 ?
C4 C5 1.393(4) . ?
C4 C3 1.402(4) . ?
C10 C11 1.388(4) . ?
C10 C15 1.398(4) . ?
C10 C9 1.511(4) . ?
C3 H3 0.9300 . ?
C5 H5 0.9300 . ?
C15 C14 1.409(4) . ?
C15 C16 1.455(4) . ?
C23 C22 1.410(4) . ?
C23 C14 1.419(4) . ?
C23 C18 1.444(4) . ?
C27 C26 1.354(4) . ?
C27 H27 0.9300 . ?
C30 C31 1.355(4) . ?
C30 H30 0.9300 . ?
C13 C12 1.362(4) . ?
C13 C25 1.425(4) . ?
C13 C14 1.439(4) . ?
C26 C31 1.412(4) 2_675 ?
C26 H26 0.9300 . ?
C31 C26 1.412(4) 2_675 ?
C31 H31 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C16 C17 1.354(4) . ?
C16 H16 0.9300 . ?
C11 C12 1.391(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C18 C19 1.389(4) . ?
C18 C17 1.414(4) . ?
C24 C25 1.358(5) . ?
C24 C22 1.416(5) . ?
C24 H24 0.9300 . ?
C22 C21 1.404(4) . ?
C17 H17 0.9300 . ?
C21 C20 1.358(5) . ?
C21 H21 0.9300 . ?
C25 H25 0.9300 . ?
C19 C20 1.397(5) . ?
C19 H19 0.9300 . ?
C20 H20 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
C1 O1 H1A 109.5 . . ?
C28 N2 C29 117.3(2) . . ?
C8 O4 H4 109.5 . . ?
C4 N1 C9 124.5(2) . . ?
C4 N1 H1 117.7 . . ?
C9 N1 H1 117.7 . . ?
C7 C2 C3 120.2(2) . . ?
C7 C2 C1 122.5(2) . . ?
C3 C2 C1 117.3(2) . . ?
C7 C6 C5 120.5(2) . . ?
C7 C6 C8 121.9(2) . . ?
C5 C6 C8 117.6(2) . . ?
N2 C28 C27 119.7(2) . . ?
N2 C28 C29 121.3(2) . 2_675 ?
C27 C28 C29 119.0(2) . 2_675 ?
C2 C7 C6 119.3(2) . . ?
C2 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
N2 C29 C30 119.6(2) . . ?
N2 C29 C28 121.4(2) . 2_675 ?
C30 C29 C28 119.0(2) . 2_675 ?
N1 C4 C5 122.3(2) . . ?
N1 C4 C3 119.6(2) . . ?
C5 C4 C3 118.0(2) . . ?
C11 C10 C15 119.1(3) . . ?
C11 C10 C9 120.8(3) . . ?
C15 C10 C9 120.1(2) . . ?
O3 C8 O4 122.7(3) . . ?
O3 C8 C6 124.2(3) . . ?
O4 C8 C6 113.1(2) . . ?
C2 C3 C4 121.1(2) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C6 C5 C4 120.9(2) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C10 C15 C14 120.3(3) . . ?
C10 C15 C16 122.4(3) . . ?
C14 C15 C16 117.2(3) . . ?
O2 C1 O1 122.6(2) . . ?
O2 C1 C2 123.3(2) . . ?
O1 C1 C2 114.2(2) . . ?
C22 C23 C14 121.8(3) . . ?
C22 C23 C18 119.3(3) . . ?
C14 C23 C18 118.8(3) . . ?
C26 C27 C28 120.0(3) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C31 C30 C29 120.0(3) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C12 C13 C25 123.4(3) . . ?
C12 C13 C14 118.8(3) . . ?
C25 C13 C14 117.8(3) . . ?
C15 C14 C23 122.1(3) . . ?
C15 C14 C13 119.2(3) . . ?
C23 C14 C13 118.7(2) . . ?
C27 C26 C31 120.8(3) . 2_675 ?
C27 C26 H26 119.6 . . ?
C31 C26 H26 119.6 2_675 . ?
C30 C31 C26 121.2(3) . 2_675 ?
C30 C31 H31 119.4 . . ?
C26 C31 H31 119.4 2_675 . ?
N1 C9 C10 115.3(3) . . ?
N1 C9 H9A 108.4 . . ?
C10 C9 H9A 108.4 . . ?
N1 C9 H9B 108.4 . . ?
C10 C9 H9B 108.4 . . ?
H9A C9 H9B 107.5 . . ?
C17 C16 C15 120.9(3) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C10 C11 C12 120.9(3) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C13 C12 C11 121.6(3) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C19 C18 C17 123.2(3) . . ?
C19 C18 C23 118.6(3) . . ?
C17 C18 C23 118.2(3) . . ?
C25 C24 C22 121.2(3) . . ?
C25 C24 H24 119.4 . . ?
C22 C24 H24 119.4 . . ?
C21 C22 C23 119.6(3) . . ?
C21 C22 C24 122.3(3) . . ?
C23 C22 C24 118.1(3) . . ?
C16 C17 C18 122.7(3) . . ?
C16 C17 H17 118.6 . . ?
C18 C17 H17 118.6 . . ?
C20 C21 C22 120.4(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C24 C25 C13 122.3(3) . . ?
C24 C25 H25 118.8 . . ?
C13 C25 H25 118.8 . . ?
C18 C19 C20 120.5(4) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C21 C20 C19 121.4(3) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?

_refine_diff_density_max         0.375
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.042



####################################################################### 
# 
# 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_HL44BPY
_database_code_depnum_ccdc_archive 'CCDC 2060080'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2021-09-01 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 H25 N3 O4'
_chemical_formula_weight         551.58

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                   9.0650(10)
_cell_length_b                   12.112(2)
_cell_length_c                   13.231(3)
_cell_angle_alpha                110.005(17)
_cell_angle_beta                 94.095(12)
_cell_angle_gamma                105.378(13)
_cell_volume                     1295.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1061
_cell_measurement_theta_min      2.6310
_cell_measurement_theta_max      21.8880

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_F_000             576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    0.094
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.57349
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   multi-scan
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8196
_diffrn_reflns_av_unetI/netI     0.1409
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.368
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_full        25.049
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4572
_reflns_number_gt                1869
_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)+(0.0005P)²+4.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4572
_refine_ls_number_parameters     391
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1930
_refine_ls_R_factor_gt           0.0870
_refine_ls_wR_factor_ref         0.2050
_refine_ls_wR_factor_gt          0.1564
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_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
N2 N 0.8344(6) 0.9454(6) 0.5531(5) 0.0531(16) Uani 1 1 d . . . . .
O3 O 1.7110(5) 0.5949(4) 0.4140(4) 0.0522(13) Uani 1 1 d . . . . .
O4 O 1.7415(5) 0.6057(4) 0.2519(4) 0.0527(13) Uani 1 1 d . . . . .
O1 O 1.3009(5) 0.4794(5) -0.0316(4) 0.0631(15) Uani 1 1 d . . . . .
O2 O 1.0692(5) 0.3672(5) -0.0249(4) 0.0714(17) Uani 1 1 d . . . . .
N3 N 0.0335(6) 0.7101(5) 0.3294(5) 0.0472(15) Uani 1 1 d D . . . .
N1 N 1.1255(6) 0.4265(5) 0.3815(5) 0.0490(15) Uani 1 1 d . . . . .
C14 C 0.6625(7) 0.0605(5) 0.1836(5) 0.0341(15) Uani 1 1 d . . . . .
C6 C 1.4836(6) 0.5327(5) 0.2807(5) 0.0340(14) Uani 1 1 d . . . . .
C23 C 0.5022(7) 0.0061(5) 0.1350(5) 0.0345(15) Uani 1 1 d . . . . .
C31 C 0.3461(6) 0.8023(5) 0.4155(5) 0.0360(15) Uani 1 1 d . . . . .
C7 C 1.4229(7) 0.5135(5) 0.1731(5) 0.0356(15) Uani 1 1 d . . . . .
H7 H 1.4889 0.5368 0.1283 0.043 Uiso 1 1 calc R U . . .
C3 C 1.1651(7) 0.4247(5) 0.2014(5) 0.0400(16) Uani 1 1 d . . . . .
H3 H 1.0596 0.3857 0.1736 0.048 Uiso 1 1 calc R U . . .
C8 C 1.6572(7) 0.5826(6) 0.3214(5) 0.0414(16) Uani 1 1 d . . . . .
C1 C 1.1992(7) 0.4298(6) 0.0185(5) 0.0452(17) Uani 1 1 d . . . . .
C13 C 0.7588(7) -0.0168(6) 0.1796(5) 0.0395(16) Uani 1 1 d . . . . .
C2 C 1.2647(7) 0.4598(5) 0.1341(5) 0.0367(15) Uani 1 1 d . . . . .
C12 C 0.9133(8) 0.0359(6) 0.2248(5) 0.0463(17) Uani 1 1 d . . . . .
H12 H 0.9769 -0.0138 0.2209 0.056 Uiso 1 1 calc R U . . .
C15 C 0.7282(7) 0.1906(5) 0.2371(5) 0.0346(15) Uani 1 1 d . . . . .
C10 C 0.8871(7) 0.2407(5) 0.2838(5) 0.0366(15) Uani 1 1 d . . . . .
C22 C 0.4371(8) -0.1249(6) 0.0823(5) 0.0467(18) Uani 1 1 d . . . . .
C28 C 0.5140(6) 0.8508(6) 0.4605(5) 0.0383(16) Uani 1 1 d . . . . .
C18 C 0.4067(7) 0.0824(6) 0.1376(5) 0.0429(17) Uani 1 1 d . . . . .
C4 C 1.2228(7) 0.4478(6) 0.3100(5) 0.0407(16) Uani 1 1 d . . . . .
C16 C 0.6258(7) 0.2640(6) 0.2399(5) 0.0422(16) Uani 1 1 d . . . . .
H16 H 0.6655 0.3493 0.2759 0.051 Uiso 1 1 calc R U . . .
C32 C 0.2931(7) 0.7700(6) 0.3054(5) 0.0481(18) Uani 1 1 d . . . . .
H32 H 0.3639 0.7801 0.2592 0.058 Uiso 1 1 calc R U . . .
C21 C 0.2792(8) -0.1760(6) 0.0370(5) 0.053(2) Uani 1 1 d . . . . .
H21 H 0.2356 -0.2614 0.0039 0.064 Uiso 1 1 calc R U . . .
C9 C 0.9576(7) 0.3817(6) 0.3494(5) 0.0467(18) Uani 1 1 d . . . . .
H9A H 0.9275 0.4248 0.3057 0.056 Uiso 1 1 calc R U . . .
H9B H 0.9121 0.4031 0.4149 0.056 Uiso 1 1 calc R U . . .
C11 C 0.9765(8) 0.1660(6) 0.2776(5) 0.0463(17) Uani 1 1 d . . . . .
H11 H 1.0816 0.2006 0.3085 0.056 Uiso 1 1 calc R U . . .
C27 C 0.6265(7) 0.8717(6) 0.3997(5) 0.0502(19) Uani 1 1 d . . . . .
H27 H 0.5984 0.8548 0.3257 0.060 Uiso 1 1 calc R U . . .
C5 C 1.3842(7) 0.5008(5) 0.3472(5) 0.0403(16) Uani 1 1 d . . . . .
H5 H 1.4248 0.5147 0.4186 0.048 Uiso 1 1 calc R U . . .
C20 C 0.1880(9) -0.1011(7) 0.0413(6) 0.058(2) Uani 1 1 d . . . . .
H20 H 0.0831 -0.1366 0.0104 0.070 Uiso 1 1 calc R U . . .
C24 C 0.5367(9) -0.1970(6) 0.0802(6) 0.0514(19) Uani 1 1 d . . . . .
H24 H 0.4951 -0.2824 0.0467 0.062 Uiso 1 1 calc R U . . .
C25 C 0.6876(8) -0.1490(6) 0.1237(5) 0.0495(18) Uani 1 1 d . . . . .
H25 H 0.7482 -0.2012 0.1182 0.059 Uiso 1 1 calc R U . . .
C17 C 0.4730(7) 0.2131(6) 0.1916(5) 0.0461(17) Uani 1 1 d . . . . .
H17 H 0.4114 0.2640 0.1940 0.055 Uiso 1 1 calc R U . . .
C33 C 0.1366(7) 0.7231(7) 0.2640(6) 0.056(2) Uani 1 1 d . . . . .
H33 H 0.1021 0.7001 0.1897 0.067 Uiso 1 1 calc R U . . .
C29 C 0.5680(7) 0.8805(7) 0.5704(5) 0.055(2) Uani 1 1 d . . . . .
H29 H 0.4977 0.8685 0.6164 0.066 Uiso 1 1 calc R U . . .
C19 C 0.2488(8) 0.0268(7) 0.0906(5) 0.0521(19) Uani 1 1 d . . . . .
H19 H 0.1845 0.0756 0.0924 0.062 Uiso 1 1 calc R U . . .
C30 C 0.7258(8) 0.9279(7) 0.6116(6) 0.062(2) Uani 1 1 d . . . . .
H30 H 0.7572 0.9487 0.6860 0.075 Uiso 1 1 calc R U . . .
C26 C 0.7835(8) 0.9185(7) 0.4486(6) 0.057(2) Uani 1 1 d . . . . .
H26 H 0.8569 0.9315 0.4048 0.069 Uiso 1 1 calc R U . . .
C34 C 0.0803(7) 0.7441(7) 0.4351(6) 0.056(2) Uani 1 1 d . . . . .
H34 H 0.0073 0.7372 0.4803 0.067 Uiso 1 1 calc R U . . .
C35 C 0.2358(7) 0.7897(7) 0.4790(6) 0.059(2) Uani 1 1 d . . . . .
H35 H 0.2666 0.8126 0.5537 0.070 Uiso 1 1 calc R U . . .
H1 H 1.184(8) 0.425(6) 0.447(6) 0.07(2) Uiso 1 1 d . . . . .
H1A H 1.266(7) 0.445(6) -0.107(5) 0.06(2) Uiso 1 1 d . . . . .
H3A H -0.066(3) 0.677(7) 0.302(7) 0.12(4) Uiso 1 1 d 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
N2 C30 1.313(9) . ?
N2 C26 1.323(9) . ?
O3 C8 1.231(7) . ?
O4 C8 1.292(7) . ?
O1 C1 1.310(8) . ?
O2 C1 1.194(7) . ?
N3 C34 1.316(8) . ?
N3 C33 1.333(9) . ?
N1 C4 1.380(8) . ?
N1 C9 1.450(7) . ?
C14 C15 1.420(8) . ?
C14 C23 1.425(8) . ?
C14 C13 1.431(8) . ?
C6 C5 1.378(8) . ?
C6 C7 1.406(8) . ?
C6 C8 1.511(8) . ?
C23 C18 1.418(8) . ?
C23 C22 1.428(8) . ?
C31 C35 1.362(8) . ?
C31 C32 1.384(8) . ?
C31 C28 1.474(7) . ?
C7 C2 1.385(8) . ?
C3 C4 1.399(8) . ?
C3 C2 1.400(8) . ?
C1 C2 1.483(9) . ?
C13 C12 1.368(8) . ?
C13 C25 1.450(8) . ?
C12 C11 1.418(8) . ?
C15 C10 1.407(8) . ?
C15 C16 1.440(8) . ?
C10 C11 1.353(8) . ?
C10 C9 1.551(8) . ?
C22 C21 1.394(9) . ?
C22 C24 1.408(9) . ?
C28 C27 1.368(8) . ?
C28 C29 1.389(9) . ?
C18 C19 1.402(8) . ?
C18 C17 1.428(8) . ?
C4 C5 1.406(8) . ?
C16 C17 1.363(8) . ?
C32 C33 1.373(8) . ?
C21 C20 1.372(10) . ?
C27 C26 1.399(8) . ?
C20 C19 1.391(9) . ?
C24 C25 1.333(9) . ?
C29 C30 1.383(8) . ?
C34 C35 1.371(8) . ?

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
C30 N2 C26 115.4(6) . . ?
C34 N3 C33 120.4(6) . . ?
C4 N1 C9 122.2(6) . . ?
C15 C14 C23 120.9(5) . . ?
C15 C14 C13 119.4(5) . . ?
C23 C14 C13 119.7(5) . . ?
C5 C6 C7 119.5(5) . . ?
C5 C6 C8 120.2(6) . . ?
C7 C6 C8 120.2(6) . . ?
C18 C23 C14 119.9(5) . . ?
C18 C23 C22 119.7(6) . . ?
C14 C23 C22 120.5(6) . . ?
C35 C31 C32 116.7(6) . . ?
C35 C31 C28 122.5(6) . . ?
C32 C31 C28 120.8(6) . . ?
C2 C7 C6 119.8(6) . . ?
C4 C3 C2 120.7(5) . . ?
O3 C8 O4 123.8(6) . . ?
O3 C8 C6 120.3(6) . . ?
O4 C8 C6 115.8(6) . . ?
O2 C1 O1 123.4(7) . . ?
O2 C1 C2 124.3(6) . . ?
O1 C1 C2 112.3(5) . . ?
C12 C13 C14 119.5(6) . . ?
C12 C13 C25 122.8(6) . . ?
C14 C13 C25 117.7(6) . . ?
C7 C2 C3 120.2(6) . . ?
C7 C2 C1 120.9(6) . . ?
C3 C2 C1 118.8(5) . . ?
C13 C12 C11 120.2(6) . . ?
C10 C15 C14 119.2(6) . . ?
C10 C15 C16 123.7(5) . . ?
C14 C15 C16 117.2(5) . . ?
C11 C10 C15 120.4(6) . . ?
C11 C10 C9 119.8(6) . . ?
C15 C10 C9 119.6(5) . . ?
C21 C22 C24 122.9(7) . . ?
C21 C22 C23 119.3(7) . . ?
C24 C22 C23 117.7(6) . . ?
C27 C28 C29 115.4(6) . . ?
C27 C28 C31 123.5(6) . . ?
C29 C28 C31 121.1(6) . . ?
C19 C18 C23 118.9(6) . . ?
C19 C18 C17 122.0(6) . . ?
C23 C18 C17 119.0(6) . . ?
N1 C4 C3 121.8(6) . . ?
N1 C4 C5 120.1(6) . . ?
C3 C4 C5 118.0(6) . . ?
C17 C16 C15 122.4(6) . . ?
C33 C32 C31 120.3(6) . . ?
C20 C21 C22 120.3(7) . . ?
N1 C9 C10 115.3(5) . . ?
C10 C11 C12 121.3(6) . . ?
C28 C27 C26 120.1(6) . . ?
C6 C5 C4 121.7(6) . . ?
C21 C20 C19 121.6(7) . . ?
C25 C24 C22 123.4(6) . . ?
C24 C25 C13 121.1(6) . . ?
C16 C17 C18 120.6(6) . . ?
N3 C33 C32 120.6(7) . . ?
C30 C29 C28 120.3(6) . . ?
C20 C19 C18 120.2(7) . . ?
N2 C30 C29 124.5(7) . . ?
N2 C26 C27 124.3(7) . . ?
N3 C34 C35 120.5(7) . . ?
C31 C35 C34 121.4(6) . . ?

_refine_diff_density_max         0.359
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.074



####################################################################### 
# 
# 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_H2LPTDA
_database_code_depnum_ccdc_archive 'CCDC 2060081'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2021-09-01 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            'C34 H26 N6 O4'
_chemical_formula_weight         582.61

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                   7.6359(5)
_cell_length_b                   13.6124(9)
_cell_length_c                   14.8657(8)
_cell_angle_alpha                103.866(5)
_cell_angle_beta                 103.123(5)
_cell_angle_gamma                100.924(5)
_cell_volume                     1411.53(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2236
_cell_measurement_theta_min      2.8640
_cell_measurement_theta_max      28.0050

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_F_000             608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.093
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.70884
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   multi-scan
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9041
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.470
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_full        25.048
_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             4968
_reflns_number_gt                3203
_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)+(0.0641P)²+0.2398P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4968
_refine_ls_number_parameters     411
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_ref         0.1515
_refine_ls_wR_factor_gt          0.1294
_refine_ls_goodness_of_fit_ref   1.017
_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
O3 O 0.6645(2) 0.64788(13) 0.13865(14) 0.0499(5) Uani 1 1 d . . . . .
H3A H 0.6604 0.5853 0.1233 0.075 Uiso 1 1 calc R U . . .
O2 O 1.1619(3) 1.14655(13) 0.14076(14) 0.0506(5) Uani 1 1 d . . . . .
H2 H 1.2529 1.1765 0.1282 0.076 Uiso 1 1 calc R U . . .
O4 O 0.8942(3) 0.65611(14) 0.07019(15) 0.0601(6) Uani 1 1 d . . . . .
O1 O 1.2523(3) 1.00572(14) 0.07947(15) 0.0602(6) Uani 1 1 d . . . . .
N4 N 0.4575(3) 0.26924(15) 0.10158(14) 0.0386(5) Uani 1 1 d . . . . .
N3 N 0.6077(3) 0.43330(15) 0.08937(15) 0.0396(5) Uani 1 1 d . . . . .
N6 N 0.6835(3) 0.27776(16) 0.01328(16) 0.0457(6) Uani 1 1 d . . . . .
N2 N 0.7992(3) 0.43255(17) -0.01016(17) 0.0569(7) Uani 1 1 d . . . . .
H2A H 0.8563 0.4012 -0.0470 0.068 Uiso 1 1 calc R U . . .
H2B H 0.8098 0.4986 -0.0001 0.068 Uiso 1 1 calc R U . . .
N1 N 0.6368(4) 1.0185(2) 0.26756(19) 0.0556(7) Uani 1 1 d D . . . .
C6 C 0.8256(3) 0.81469(18) 0.14040(16) 0.0311(5) Uani 1 1 d . . . . .
C2 C 0.9945(3) 0.98276(18) 0.14255(16) 0.0322(6) Uani 1 1 d . . . . .
C7 C 0.9648(3) 0.87464(18) 0.11570(16) 0.0334(6) Uani 1 1 d . . . . .
H7 H 1.0373 0.8428 0.0816 0.040 Uiso 1 1 calc R U . . .
N5 N 0.5582(4) 0.12555(19) 0.0386(2) 0.0631(8) Uani 1 1 d D . . . .
C28 C 0.4893(3) 0.37307(19) 0.12017(17) 0.0347(6) Uani 1 1 d . . . . .
C5 C 0.7160(3) 0.86166(19) 0.19073(17) 0.0368(6) Uani 1 1 d . . . . .
H5 H 0.6234 0.8204 0.2069 0.044 Uiso 1 1 calc R U . . .
C14 C 0.4272(3) 0.82079(19) 0.47977(17) 0.0381(6) Uani 1 1 d . . . . .
C8 C 0.7993(3) 0.69917(19) 0.11326(17) 0.0358(6) Uani 1 1 d . . . . .
C1 C 1.1481(4) 1.04563(19) 0.11767(17) 0.0364(6) Uani 1 1 d . . . . .
C29 C 0.3875(4) 0.42603(19) 0.18206(18) 0.0381(6) Uani 1 1 d . . . . .
C15 C 0.3823(3) 0.8616(2) 0.40035(17) 0.0382(6) Uani 1 1 d . . . . .
C26 C 0.6956(3) 0.37942(19) 0.03090(19) 0.0408(6) Uani 1 1 d . . . . .
C27 C 0.5676(4) 0.2262(2) 0.05082(19) 0.0418(6) Uani 1 1 d . . . . .
C10 C 0.5256(3) 0.9192(2) 0.37406(18) 0.0404(6) Uani 1 1 d . . . . .
C23 C 0.2842(4) 0.7622(2) 0.50694(18) 0.0431(7) Uani 1 1 d . . . . .
C3 C 0.8844(3) 1.02998(19) 0.19204(17) 0.0378(6) Uani 1 1 d . . . . .
H3 H 0.9043 1.1024 0.2088 0.045 Uiso 1 1 calc R U . . .
C4 C 0.7431(3) 0.9697(2) 0.21724(18) 0.0391(6) Uani 1 1 d . . . . .
C13 C 0.6161(4) 0.8382(2) 0.53208(19) 0.0463(7) Uani 1 1 d . . . . .
C18 C 0.0952(4) 0.7439(2) 0.4552(2) 0.0470(7) Uani 1 1 d . . . . .
C16 C 0.1888(4) 0.8418(2) 0.35032(19) 0.0450(7) Uani 1 1 d . . . . .
H16 H 0.1557 0.8676 0.2981 0.054 Uiso 1 1 calc R U . . .
C11 C 0.7081(4) 0.9362(2) 0.4280(2) 0.0505(7) Uani 1 1 d . . . . .
H11 H 0.8031 0.9753 0.4116 0.061 Uiso 1 1 calc R U . . .
C34 C 0.1980(4) 0.3879(2) 0.1657(2) 0.0476(7) Uani 1 1 d . . . . .
H34 H 0.1322 0.3278 0.1150 0.057 Uiso 1 1 calc R U . . .
C17 C 0.0545(4) 0.7870(2) 0.3770(2) 0.0502(7) Uani 1 1 d . . . . .
H17 H -0.0692 0.7769 0.3433 0.060 Uiso 1 1 calc R U . . .
C9 C 0.4783(4) 0.9622(2) 0.2887(2) 0.0495(7) Uani 1 1 d . . . . .
H9A H 0.4071 0.9044 0.2318 0.059 Uiso 1 1 calc R U . . .
H9B H 0.3991 1.0088 0.3014 0.059 Uiso 1 1 calc R U . . .
C12 C 0.7533(4) 0.8973(2) 0.5047(2) 0.0548(8) Uani 1 1 d . . . . .
H12 H 0.8776 0.9106 0.5390 0.066 Uiso 1 1 calc R U . . .
C25 C 0.6552(5) 0.7935(3) 0.6105(2) 0.0609(8) Uani 1 1 d . . . . .
H25 H 0.7785 0.8038 0.6450 0.073 Uiso 1 1 calc R U . . .
C22 C 0.3298(5) 0.7192(2) 0.5850(2) 0.0565(8) Uani 1 1 d . . . . .
C30 C 0.4835(4) 0.5155(2) 0.2593(2) 0.0612(9) Uani 1 1 d . . . . .
H30 H 0.6106 0.5423 0.2711 0.073 Uiso 1 1 calc R U . . .
C19 C -0.0429(4) 0.6847(3) 0.4827(2) 0.0663(9) Uani 1 1 d . . . . .
H19 H -0.1675 0.6722 0.4490 0.080 Uiso 1 1 calc R U . . .
C33 C 0.1069(5) 0.4391(3) 0.2248(2) 0.0671(9) Uani 1 1 d . . . . .
H33 H -0.0208 0.4140 0.2132 0.080 Uiso 1 1 calc R U . . .
C24 C 0.5219(5) 0.7383(3) 0.6352(2) 0.0688(9) Uani 1 1 d . . . . .
H24 H 0.5540 0.7111 0.6865 0.083 Uiso 1 1 calc R U . . .
C21 C 0.1862(6) 0.6615(3) 0.6090(3) 0.0760(10) Uani 1 1 d . . . . .
H21 H 0.2146 0.6335 0.6602 0.091 Uiso 1 1 calc R U . . .
C20 C 0.0040(6) 0.6449(3) 0.5590(3) 0.0826(11) Uani 1 1 d . . . . .
H20 H -0.0894 0.6062 0.5768 0.099 Uiso 1 1 calc R U . . .
C31 C 0.3904(5) 0.5641(3) 0.3180(3) 0.0826(12) Uani 1 1 d . . . . .
H31 H 0.4557 0.6229 0.3700 0.099 Uiso 1 1 calc R U . . .
C32 C 0.2040(6) 0.5272(3) 0.3010(3) 0.0836(12) Uani 1 1 d . . . . .
H32 H 0.1421 0.5613 0.3406 0.100 Uiso 1 1 calc R U . . .
H5A H 0.467(4) 0.087(2) 0.054(2) 0.087(11) Uiso 1 1 d D . . . .
H5B H 0.622(4) 0.094(2) 0.0002(19) 0.079(11) Uiso 1 1 d D . . . .
H1 H 0.657(4) 1.0846(14) 0.281(2) 0.062(10) Uiso 1 1 d 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
O3 C8 1.312(3) . ?
O2 C1 1.311(3) . ?
O4 C8 1.212(3) . ?
O1 C1 1.213(3) . ?
N4 C28 1.336(3) . ?
N4 C27 1.372(3) . ?
N3 C28 1.337(3) . ?
N3 C26 1.375(3) . ?
N6 C26 1.326(3) . ?
N6 C27 1.328(3) . ?
N2 C26 1.317(3) . ?
N1 C4 1.379(3) . ?
N1 C9 1.445(3) . ?
C6 C7 1.386(3) . ?
C6 C5 1.388(3) . ?
C6 C8 1.488(3) . ?
C2 C3 1.386(3) . ?
C2 C7 1.388(3) . ?
C2 C1 1.487(3) . ?
N5 C27 1.324(3) . ?
C28 C29 1.479(3) . ?
C5 C4 1.390(3) . ?
C14 C13 1.419(4) . ?
C14 C23 1.420(3) . ?
C14 C15 1.423(3) . ?
C29 C34 1.385(4) . ?
C29 C30 1.396(4) . ?
C15 C10 1.407(3) . ?
C15 C16 1.436(4) . ?
C10 C11 1.386(4) . ?
C10 C9 1.521(4) . ?
C23 C18 1.415(4) . ?
C23 C22 1.425(4) . ?
C3 C4 1.404(3) . ?
C13 C12 1.394(4) . ?
C13 C25 1.439(4) . ?
C18 C19 1.400(4) . ?
C18 C17 1.423(4) . ?
C16 C17 1.342(3) . ?
C11 C12 1.370(4) . ?
C34 C33 1.383(4) . ?
C25 C24 1.322(4) . ?
C22 C21 1.390(4) . ?
C22 C24 1.429(4) . ?
C30 C31 1.373(4) . ?
C19 C20 1.376(5) . ?
C33 C32 1.378(5) . ?
C21 C20 1.368(5) . ?
C31 C32 1.359(5) . ?

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
C28 N4 C27 114.09(19) . . ?
C28 N3 C26 114.6(2) . . ?
C26 N6 C27 115.7(2) . . ?
C4 N1 C9 123.3(2) . . ?
C7 C6 C5 120.7(2) . . ?
C7 C6 C8 118.3(2) . . ?
C5 C6 C8 121.0(2) . . ?
C3 C2 C7 120.4(2) . . ?
C3 C2 C1 121.4(2) . . ?
C7 C2 C1 118.2(2) . . ?
C6 C7 C2 119.2(2) . . ?
N4 C28 N3 125.7(2) . . ?
N4 C28 C29 117.04(19) . . ?
N3 C28 C29 117.3(2) . . ?
C6 C5 C4 120.7(2) . . ?
C13 C14 C23 119.7(2) . . ?
C13 C14 C15 119.9(2) . . ?
C23 C14 C15 120.5(2) . . ?
O4 C8 O3 122.8(2) . . ?
O4 C8 C6 122.4(2) . . ?
O3 C8 C6 114.7(2) . . ?
O1 C1 O2 123.2(2) . . ?
O1 C1 C2 122.0(2) . . ?
O2 C1 C2 114.8(2) . . ?
C34 C29 C30 118.9(2) . . ?
C34 C29 C28 121.3(2) . . ?
C30 C29 C28 119.8(2) . . ?
C10 C15 C14 119.8(2) . . ?
C10 C15 C16 122.8(2) . . ?
C14 C15 C16 117.4(2) . . ?
N2 C26 N6 117.9(2) . . ?
N2 C26 N3 117.7(2) . . ?
N6 C26 N3 124.4(2) . . ?
N5 C27 N6 117.5(2) . . ?
N5 C27 N4 117.5(2) . . ?
N6 C27 N4 125.1(2) . . ?
C11 C10 C15 118.6(2) . . ?
C11 C10 C9 121.4(2) . . ?
C15 C10 C9 119.9(2) . . ?
C18 C23 C14 120.3(2) . . ?
C18 C23 C22 119.4(3) . . ?
C14 C23 C22 120.3(3) . . ?
C2 C3 C4 120.7(2) . . ?
N1 C4 C5 122.0(2) . . ?
N1 C4 C3 119.7(2) . . ?
C5 C4 C3 118.3(2) . . ?
C12 C13 C14 118.4(3) . . ?
C12 C13 C25 123.6(3) . . ?
C14 C13 C25 118.0(3) . . ?
C19 C18 C23 119.1(3) . . ?
C19 C18 C17 122.9(3) . . ?
C23 C18 C17 118.0(2) . . ?
C17 C16 C15 121.7(3) . . ?
C12 C11 C10 122.2(3) . . ?
C33 C34 C29 119.9(3) . . ?
C16 C17 C18 122.1(3) . . ?
N1 C9 C10 115.0(2) . . ?
C11 C12 C13 121.1(3) . . ?
C24 C25 C13 122.2(3) . . ?
C21 C22 C23 118.7(3) . . ?
C21 C22 C24 123.3(3) . . ?
C23 C22 C24 118.0(3) . . ?
C31 C30 C29 120.1(3) . . ?
C20 C19 C18 120.6(3) . . ?
C32 C33 C34 120.4(3) . . ?
C25 C24 C22 121.8(3) . . ?
C20 C21 C22 121.4(3) . . ?
C21 C20 C19 120.8(3) . . ?
C32 C31 C30 120.8(3) . . ?
C31 C32 C33 119.9(3) . . ?

_refine_diff_density_max         0.148
_refine_diff_density_min         -0.176
_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_H2LCAFFIENE
_database_code_depnum_ccdc_archive 'CCDC 2060126'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2021-01-30 deposited with the CCDC.	2021-09-01 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            'C33 H29 N5 O9'
_chemical_formula_weight         639.61

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                   7.1375(7)
_cell_length_b                   12.3754(11)
_cell_length_c                   19.2140(16)
_cell_angle_alpha                94.647(7)
_cell_angle_beta                 98.852(7)
_cell_angle_gamma                98.195(8)
_cell_volume                     1650.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1254
_cell_measurement_theta_min      2.8740
_cell_measurement_theta_max      20.4930

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_F_000             668
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    0.095
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68117
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   multi-scan
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10766
_diffrn_reflns_av_unetI/netI     0.1339
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.157
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_full        25.048
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5816
_reflns_number_gt                2350
_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)+15.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5816
_refine_ls_number_parameters     436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2393
_refine_ls_R_factor_gt           0.1364
_refine_ls_wR_factor_ref         0.3282
_refine_ls_wR_factor_gt          0.2830
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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
O2 O 1.3954(10) 0.6033(5) 0.5255(4) 0.064(2) Uani 1 1 d . . . . .
O1 O 1.2827(10) 0.4758(5) 0.4353(4) 0.0624(19) Uani 1 1 d . . . . .
H1A H 1.3824 0.4531 0.4498 0.094 Uiso 1 1 calc R U . . .
O3 O 0.4834(12) 0.5987(7) 0.3119(4) 0.076(2) Uani 1 1 d . . . . .
H3 H 0.4422 0.5969 0.3494 0.114 Uiso 1 1 calc R U . . .
O6 O 1.0206(12) 0.3078(6) 0.1558(4) 0.078(2) Uani 1 1 d . . . . .
O5 O 0.8613(12) -0.0614(6) 0.0951(4) 0.079(2) Uani 1 1 d . . . . .
N5 N 0.9508(12) 0.2036(7) 0.2435(4) 0.055(2) Uani 1 1 d . . . . .
N2 N 0.9410(12) 0.1243(7) 0.1259(4) 0.053(2) Uani 1 1 d . . . . .
N4 N 0.8785(12) 0.0782(8) 0.3283(4) 0.060(2) Uani 1 1 d . . . . .
O4 O 0.6828(13) 0.4950(7) 0.2752(4) 0.096(3) Uani 1 1 d . . . . .
N3 N 0.8235(13) -0.0782(7) 0.2503(5) 0.066(2) Uani 1 1 d . . . . .
N1 N 0.8612(13) 0.8314(8) 0.5301(5) 0.064(3) Uani 1 1 d . . . . .
C2 C 1.0925(13) 0.6110(7) 0.4572(4) 0.042(2) Uani 1 1 d . . . . .
C4 C 0.8914(13) 0.7450(7) 0.4866(4) 0.045(2) Uani 1 1 d . . . . .
C30 C 0.8723(13) 0.0110(8) 0.2146(5) 0.048(2) Uani 1 1 d . . . . .
C5 C 0.7579(14) 0.6996(7) 0.4259(5) 0.048(2) Uani 1 1 d . . . . .
H5 H 0.6444 0.7280 0.4150 0.058 Uiso 1 1 calc R U . . .
C1 C 1.2714(14) 0.5646(7) 0.4749(5) 0.046(2) Uani 1 1 d . . . . .
C7 C 0.9624(14) 0.5691(7) 0.3974(5) 0.051(2) Uani 1 1 d . . . . .
H7 H 0.9870 0.5119 0.3674 0.061 Uiso 1 1 calc R U . . .
C15 C 0.6385(12) 0.9224(7) 0.6468(5) 0.044(2) Uani 1 1 d . . . . .
C6 C 0.7943(15) 0.6128(7) 0.3820(5) 0.049(2) Uani 1 1 d . . . . .
C3 C 1.0587(13) 0.6977(7) 0.5004(4) 0.043(2) Uani 1 1 d . . . . .
H3A H 1.1498 0.7259 0.5400 0.052 Uiso 1 1 calc R U . . .
O7 O 0.2290(13) 0.5185(9) 0.2014(5) 0.103(3) Uani 1 1 d G . . . .
H7B H 0.2886 0.5365 0.1680 0.155 Uiso 1 1 d G U . . .
H7A H 0.3161 0.5257 0.2378 0.155 Uiso 1 1 d G U . . .
C14 C 0.6531(12) 0.9986(8) 0.7056(5) 0.047(2) Uani 1 1 d . . . . .
C10 C 0.6864(13) 0.9602(8) 0.5829(5) 0.050(2) Uani 1 1 d . . . . .
C29 C 0.9013(13) 0.1012(8) 0.2618(5) 0.050(2) Uani 1 1 d . . . . .
C31 C 0.8883(14) 0.0154(9) 0.1416(6) 0.058(3) Uani 1 1 d . . . . .
C23 C 0.6150(13) 0.9611(9) 0.7709(5) 0.055(3) Uani 1 1 d . . . . .
C13 C 0.7027(14) 1.1117(8) 0.7020(6) 0.058(3) Uani 1 1 d . . . . .
C27 C 0.9740(15) 0.2173(8) 0.1746(5) 0.057(3) Uani 1 1 d . . . . .
C8 C 0.6515(17) 0.5645(8) 0.3190(5) 0.060(3) Uani 1 1 d . . . . .
C16 C 0.5841(14) 0.8075(8) 0.6537(6) 0.059(3) Uani 1 1 d . . . . .
H16 H 0.5737 0.7562 0.6146 0.071 Uiso 1 1 calc R U . . .
C11 C 0.7352(14) 1.0721(8) 0.5801(5) 0.057(3) Uani 1 1 d . . . . .
H11 H 0.7638 1.0972 0.5380 0.068 Uiso 1 1 calc R U . . .
C12 C 0.7425(15) 1.1476(8) 0.6382(6) 0.066(3) Uani 1 1 d . . . . .
H12 H 0.7740 1.2223 0.6346 0.080 Uiso 1 1 calc R U . . .
C9 C 0.6880(15) 0.8789(9) 0.5195(5) 0.060(3) Uani 1 1 d . . . . .
H9A H 0.5773 0.8216 0.5138 0.072 Uiso 1 1 calc R U . . .
H9B H 0.6812 0.9160 0.4768 0.072 Uiso 1 1 calc R U . . .
C25 C 0.7194(16) 1.1859(9) 0.7651(7) 0.073(3) Uani 1 1 d . . . . .
H25 H 0.7552 1.2608 0.7635 0.088 Uiso 1 1 calc R U . . .
C32 C 0.8308(16) -0.0329(11) 0.3175(6) 0.076(3) Uani 1 1 d . . . . .
H32 H 0.8047 -0.0750 0.3538 0.091 Uiso 1 1 calc R U . . .
C18 C 0.5631(15) 0.8463(11) 0.7754(6) 0.066(3) Uani 1 1 d . . . . .
C17 C 0.5481(16) 0.7727(10) 0.7158(7) 0.071(3) Uani 1 1 d . . . . .
H17 H 0.5127 0.6981 0.7186 0.086 Uiso 1 1 calc R U . . .
C22 C 0.6304(16) 1.0349(12) 0.8330(6) 0.074(4) Uani 1 1 d . . . . .
C28 C 0.9758(16) 0.2996(8) 0.2958(5) 0.072(3) Uani 1 1 d . . . . .
H28A H 0.9488 0.2763 0.3402 0.108 Uiso 1 1 calc R U . . .
H28B H 0.8893 0.3484 0.2796 0.108 Uiso 1 1 calc R U . . .
H28C H 1.1057 0.3369 0.3020 0.108 Uiso 1 1 calc R U . . .
C26 C 0.9598(18) 0.1394(9) 0.0531(5) 0.077(3) Uani 1 1 d . . . . .
H26A H 0.8998 0.2006 0.0389 0.115 Uiso 1 1 calc R U . . .
H26B H 0.8987 0.0742 0.0229 0.115 Uiso 1 1 calc R U . . .
H26C H 1.0934 0.1532 0.0491 0.115 Uiso 1 1 calc R U . . .
C33 C 0.7845(17) -0.1906(9) 0.2271(7) 0.089(4) Uani 1 1 d . . . . .
H33A H 0.7739 -0.2008 0.1765 0.134 Uiso 1 1 calc R U . . .
H33B H 0.6661 -0.2221 0.2405 0.134 Uiso 1 1 calc R U . . .
H33C H 0.8869 -0.2260 0.2485 0.134 Uiso 1 1 calc R U . . .
C24 C 0.6848(16) 1.1496(13) 0.8248(7) 0.089(5) Uani 1 1 d . . . . .
H24 H 0.6959 1.2005 0.8641 0.107 Uiso 1 1 calc R U . . .
C21 C 0.5918(19) 0.9970(17) 0.8952(7) 0.104(6) Uani 1 1 d . . . . .
H21 H 0.6001 1.0463 0.9351 0.124 Uiso 1 1 calc R U . . .
C20 C 0.542(2) 0.8887(18) 0.8988(9) 0.115(6) Uani 1 1 d . . . . .
H20 H 0.5167 0.8651 0.9417 0.138 Uiso 1 1 calc R U . . .
C19 C 0.5262(18) 0.8105(14) 0.8408(8) 0.095(5) Uani 1 1 d . . . . .
H19 H 0.4923 0.7362 0.8450 0.114 Uiso 1 1 calc R U . . .
O8 O 0.413(3) 0.5823(9) 0.0902(7) 0.293(13) Uani 1 1 d G . . . .
O9 O 0.701(3) 0.5954(16) 0.0672(10) 0.312(12) Uani 1 1 d G . . . .
H1 H 0.945(12) 0.852(7) 0.567(4) 0.04(3) Uiso 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
O2 C1 1.224(10) . ?
O1 C1 1.304(10) . ?
O3 C8 1.319(12) . ?
O6 C27 1.222(11) . ?
O5 C31 1.223(11) . ?
N5 C29 1.356(12) . ?
N5 C27 1.379(12) . ?
N5 C28 1.464(11) . ?
N2 C27 1.390(12) . ?
N2 C31 1.416(12) . ?
N2 C26 1.451(12) . ?
N4 C32 1.358(14) . ?
N4 C29 1.360(12) . ?
O4 C8 1.222(12) . ?
N3 C32 1.356(13) . ?
N3 C30 1.377(12) . ?
N3 C33 1.400(13) . ?
N1 C4 1.366(11) . ?
N1 C9 1.436(11) . ?
C2 C3 1.374(11) . ?
C2 C7 1.374(12) . ?
C2 C1 1.478(12) . ?
C4 C3 1.402(12) . ?
C4 C5 1.409(12) . ?
C30 C29 1.350(12) . ?
C30 C31 1.430(13) . ?
C5 C6 1.390(12) . ?
C7 C6 1.386(13) . ?
C15 C14 1.394(12) . ?
C15 C10 1.421(13) . ?
C15 C16 1.443(13) . ?
C6 C8 1.481(13) . ?
C14 C13 1.404(13) . ?
C14 C23 1.423(13) . ?
C10 C11 1.386(13) . ?
C10 C9 1.518(12) . ?
C23 C22 1.422(14) . ?
C23 C18 1.429(15) . ?
C13 C12 1.393(14) . ?
C13 C25 1.438(14) . ?
C16 C17 1.349(14) . ?
C11 C12 1.387(14) . ?
C25 C24 1.311(17) . ?
C18 C17 1.385(16) . ?
C18 C19 1.415(15) . ?
C22 C21 1.370(18) . ?
C22 C24 1.445(18) . ?
C21 C20 1.35(2) . ?
C20 C19 1.40(2) . ?

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
C29 N5 C27 119.6(8) . . ?
C29 N5 C28 120.5(9) . . ?
C27 N5 C28 119.9(9) . . ?
C27 N2 C31 125.1(8) . . ?
C27 N2 C26 117.9(9) . . ?
C31 N2 C26 117.0(8) . . ?
C32 N4 C29 100.4(9) . . ?
C32 N3 C30 103.3(9) . . ?
C32 N3 C33 125.9(11) . . ?
C30 N3 C33 130.7(10) . . ?
C4 N1 C9 122.7(8) . . ?
C3 C2 C7 120.3(8) . . ?
C3 C2 C1 119.4(8) . . ?
C7 C2 C1 120.3(8) . . ?
N1 C4 C3 121.2(8) . . ?
N1 C4 C5 122.0(9) . . ?
C3 C4 C5 116.8(8) . . ?
C29 C30 N3 107.2(9) . . ?
C29 C30 C31 123.1(10) . . ?
N3 C30 C31 129.7(9) . . ?
C6 C5 C4 120.6(9) . . ?
O2 C1 O1 122.3(9) . . ?
O2 C1 C2 122.3(8) . . ?
O1 C1 C2 115.3(8) . . ?
C2 C7 C6 119.5(8) . . ?
C14 C15 C10 118.8(9) . . ?
C14 C15 C16 118.9(9) . . ?
C10 C15 C16 122.2(8) . . ?
C7 C6 C5 120.6(9) . . ?
C7 C6 C8 119.2(8) . . ?
C5 C6 C8 120.2(9) . . ?
C2 C3 C4 122.2(8) . . ?
C15 C14 C13 121.6(9) . . ?
C15 C14 C23 119.3(9) . . ?
C13 C14 C23 119.1(9) . . ?
C11 C10 C15 118.8(9) . . ?
C11 C10 C9 120.8(9) . . ?
C15 C10 C9 120.3(9) . . ?
C30 C29 N5 122.2(9) . . ?
C30 C29 N4 113.4(10) . . ?
N5 C29 N4 124.4(9) . . ?
O5 C31 N2 120.5(10) . . ?
O5 C31 C30 127.6(11) . . ?
N2 C31 C30 111.9(8) . . ?
C22 C23 C14 121.8(11) . . ?
C22 C23 C18 118.4(11) . . ?
C14 C23 C18 119.8(9) . . ?
C12 C13 C14 118.7(9) . . ?
C12 C13 C25 122.3(11) . . ?
C14 C13 C25 118.9(11) . . ?
O6 C27 N5 121.9(9) . . ?
O6 C27 N2 120.0(10) . . ?
N5 C27 N2 118.1(9) . . ?
O4 C8 O3 120.1(10) . . ?
O4 C8 C6 122.9(10) . . ?
O3 C8 C6 116.9(9) . . ?
C17 C16 C15 121.4(10) . . ?
C10 C11 C12 121.9(10) . . ?
C11 C12 C13 120.0(10) . . ?
N1 C9 C10 109.4(8) . . ?
C24 C25 C13 121.0(12) . . ?
N3 C32 N4 115.7(10) . . ?
C17 C18 C19 121.4(13) . . ?
C17 C18 C23 119.6(10) . . ?
C19 C18 C23 119.0(12) . . ?
C16 C17 C18 121.0(11) . . ?
C21 C22 C23 120.8(14) . . ?
C21 C22 C24 123.8(13) . . ?
C23 C22 C24 115.4(12) . . ?
C25 C24 C22 123.7(11) . . ?
C20 C21 C22 120.4(15) . . ?
C21 C20 C19 122.6(15) . . ?
C20 C19 C18 118.7(15) . . ?

_refine_diff_density_max         0.990
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.109



