# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_3ba
_database_code_depnum_ccdc_archive 'CCDC 1911435'
loop_
_audit_author_name
_audit_author_address
'Dinabandhu Das'
;Jawaharlal Nehru University
India
;
_audit_update_record             
;
2019-04-22 deposited with the CCDC.	2019-05-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H32 N2 O4'
_chemical_formula_weight         544.62

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                   9.854(3)
_cell_length_b                   10.995(4)
_cell_length_c                   13.297(5)
_cell_angle_alpha                96.31(2)
_cell_angle_beta                 98.53(2)
_cell_angle_gamma                100.45(3)
_cell_volume                     1387.2(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3827
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      24.28

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_F_000             576
_exptl_transmission_factor_min   0.5762
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.085
_shelx_estimated_absorpt_T_min   0.974
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17877
_diffrn_reflns_av_unetI/netI     0.0806
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.902
_diffrn_reflns_theta_max         25.274
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4941
_reflns_number_gt                3717
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'X-Seed (Barbour 2017)'
_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)+(0.1192P)²] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.019(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4941
_refine_ls_number_parameters     379
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0667
_refine_ls_wR_factor_ref         0.1834
_refine_ls_wR_factor_gt          0.1699
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.015
_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 1.08887(16) 0.15661(13) 0.00626(12) 0.0254(4) Uani 1 1 d . . . . .
O2 O 1.08398(17) 0.05779(14) 0.20003(12) 0.0274(4) Uani 1 1 d . . . . .
O3 O 0.51233(16) 0.03674(13) 0.20092(11) 0.0233(4) Uani 1 1 d . . . . .
O4 O 1.3798(2) 0.19922(18) 0.08346(16) 0.0442(5) Uani 1 1 d D . . . .
N1 N 0.8529(2) 0.13366(16) 0.01025(13) 0.0204(5) Uani 1 1 d . . . . .
N2 N 0.51585(19) 0.11724(15) 0.36900(14) 0.0197(5) Uani 1 1 d . . . . .
C1 C 0.9846(2) 0.12883(18) 0.04629(17) 0.0193(5) Uani 1 1 d . . . . .
C2 C 0.9813(3) 0.07742(19) 0.14763(17) 0.0209(5) Uani 1 1 d . . . . .
C3 C 0.8341(2) 0.05748(19) 0.17011(16) 0.0201(5) Uani 1 1 d . . . . .
C4 C 0.7833(3) -0.0759(2) 0.19621(17) 0.0236(6) Uani 1 1 d . . . . .
H4A H 0.696317 -0.118175 0.148760 0.028 Uiso 1 1 calc R U . . .
H4B H 0.855774 -0.126605 0.189756 0.028 Uiso 1 1 calc R U . . .
C5 C 0.7565(3) -0.06053(19) 0.30656(17) 0.0224(5) Uani 1 1 d . . . . .
H5A H 0.839080 -0.070689 0.354793 0.027 Uiso 1 1 calc R U . . .
H5B H 0.674421 -0.123382 0.314352 0.027 Uiso 1 1 calc R U . . .
C6 C 0.7284(2) 0.07317(19) 0.32792(16) 0.0204(5) Uani 1 1 d . . . . .
C7 C 0.7434(2) 0.12275(19) 0.44053(16) 0.0205(5) Uani 1 1 d . . . . .
C8 C 0.8576(3) 0.1446(2) 0.51886(17) 0.0247(6) Uani 1 1 d . . . . .
H8 H 0.946048 0.130653 0.505684 0.030 Uiso 1 1 calc R U . . .
C9 C 0.8398(3) 0.1876(2) 0.61773(18) 0.0265(6) Uani 1 1 d . . . . .
H9 H 0.917143 0.203052 0.672606 0.032 Uiso 1 1 calc R U . . .
C10 C 0.7117(3) 0.2080(2) 0.63674(18) 0.0269(6) Uani 1 1 d . . . . .
H10 H 0.702113 0.237056 0.704791 0.032 Uiso 1 1 calc R U . . .
C11 C 0.5957(3) 0.18697(19) 0.55865(17) 0.0237(6) Uani 1 1 d . . . . .
H11 H 0.507234 0.200932 0.571771 0.028 Uiso 1 1 calc R U . . .
C12 C 0.6155(2) 0.14478(18) 0.46091(17) 0.0205(5) Uani 1 1 d . . . . .
C13 C 0.3679(2) 0.11977(19) 0.36280(18) 0.0232(6) Uani 1 1 d . . . . .
H13A H 0.327285 0.061012 0.406882 0.028 Uiso 1 1 calc R U . . .
H13B H 0.319874 0.089768 0.291182 0.028 Uiso 1 1 calc R U . . .
C14 C 0.3387(2) 0.2474(2) 0.39511(17) 0.0233(5) Uani 1 1 d . . . . .
C15 C 0.2611(3) 0.2641(2) 0.47305(19) 0.0314(6) Uani 1 1 d . . . . .
H15 H 0.226018 0.194997 0.505394 0.038 Uiso 1 1 calc R U . . .
C16 C 0.2346(3) 0.3809(2) 0.5039(2) 0.0385(7) Uani 1 1 d . . . . .
H16 H 0.181371 0.391219 0.557090 0.046 Uiso 1 1 calc R U . . .
C17 C 0.2846(3) 0.4815(2) 0.4580(2) 0.0361(7) Uani 1 1 d . . . . .
H17 H 0.268445 0.561862 0.480570 0.043 Uiso 1 1 calc R U . . .
C18 C 0.3587(3) 0.4654(2) 0.3787(2) 0.0373(7) Uani 1 1 d . . . . .
H18 H 0.391237 0.534389 0.345281 0.045 Uiso 1 1 calc R U . . .
C19 C 0.3857(3) 0.3491(2) 0.3478(2) 0.0313(6) Uani 1 1 d . . . . .
H19 H 0.437142 0.338955 0.293436 0.038 Uiso 1 1 calc R U . . .
C20 C 0.5749(2) 0.07346(18) 0.28908(17) 0.0190(5) Uani 1 1 d . . . . .
C21 C 0.8376(2) 0.14593(19) 0.27238(16) 0.0194(5) Uani 1 1 d . . . . .
H21 H 0.930234 0.146504 0.315133 0.023 Uiso 1 1 calc R U . . .
C22 C 0.8387(2) 0.28138(19) 0.26133(16) 0.0209(5) Uani 1 1 d . . . . .
C23 C 0.9681(3) 0.3637(2) 0.27890(18) 0.0266(6) Uani 1 1 d . . . . .
H23 H 1.050770 0.333905 0.300613 0.032 Uiso 1 1 calc R U . . .
C24 C 0.9783(3) 0.4874(2) 0.2654(2) 0.0332(7) Uani 1 1 d . . . . .
H24 H 1.067405 0.542016 0.277871 0.040 Uiso 1 1 calc R U . . .
C25 C 0.8592(3) 0.5318(2) 0.23374(19) 0.0312(6) Uani 1 1 d . . . . .
H25 H 0.865778 0.616530 0.223098 0.037 Uiso 1 1 calc R U . . .
C26 C 0.7309(3) 0.4522(2) 0.21773(19) 0.0316(6) Uani 1 1 d . . . . .
H26 H 0.648378 0.482863 0.197264 0.038 Uiso 1 1 calc R U . . .
C27 C 0.7203(3) 0.3279(2) 0.23107(18) 0.0264(6) Uani 1 1 d . . . . .
H27 H 0.630775 0.274084 0.219284 0.032 Uiso 1 1 calc R U . . .
C28 C 0.7484(2) 0.0871(2) 0.07248(17) 0.0211(5) Uani 1 1 d . . . . .
H28A H 0.682959 0.011081 0.035070 0.025 Uiso 1 1 calc R U . . .
H28B H 0.693931 0.151386 0.089952 0.025 Uiso 1 1 calc R U . . .
C29 C 0.8092(3) 0.1677(2) -0.09100(17) 0.0246(6) Uani 1 1 d . . . . .
H29A H 0.738117 0.097761 -0.132132 0.030 Uiso 1 1 calc R U . . .
H29B H 0.891004 0.180565 -0.126596 0.030 Uiso 1 1 calc R U . . .
C30 C 0.7492(3) 0.2839(2) -0.08598(16) 0.0218(5) Uani 1 1 d . . . . .
C31 C 0.8345(3) 0.4008(2) -0.07671(19) 0.0300(6) Uani 1 1 d . . . . .
H31 H 0.933114 0.408387 -0.069919 0.036 Uiso 1 1 calc R U . . .
C32 C 0.7771(3) 0.5069(2) -0.0773(2) 0.0368(7) Uani 1 1 d . . . . .
H32 H 0.836445 0.586723 -0.071164 0.044 Uiso 1 1 calc R U . . .
C33 C 0.6351(3) 0.4970(2) -0.0866(2) 0.0357(7) Uani 1 1 d . . . . .
H33 H 0.595793 0.569669 -0.087851 0.043 Uiso 1 1 calc R U . . .
C34 C 0.5489(3) 0.3809(2) -0.0942(2) 0.0356(7) Uani 1 1 d . . . . .
H34 H 0.450473 0.373799 -0.099527 0.043 Uiso 1 1 calc R U . . .
C35 C 0.6065(3) 0.2753(2) -0.09387(18) 0.0283(6) Uani 1 1 d . . . . .
H35 H 0.547007 0.195674 -0.099174 0.034 Uiso 1 1 calc R U . . .
H1 H 1.281(2) 0.182(3) 0.077(3) 0.084(13) Uiso 1 1 d D . . . .
H2 H 1.396(6) 0.129(3) 0.109(4) 0.15(2) 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
O1 C1 1.231(3) . ?
O2 C2 1.208(3) . ?
O3 C20 1.228(3) . ?
N1 C1 1.328(3) . ?
N1 C29 1.461(3) . ?
N1 C28 1.470(3) . ?
N2 C20 1.368(3) . ?
N2 C12 1.415(3) . ?
N2 C13 1.454(3) . ?
C1 C2 1.520(3) . ?
C2 C3 1.507(3) . ?
C3 C28 1.540(3) . ?
C3 C4 1.555(3) . ?
C3 C21 1.575(3) . ?
C4 C5 1.526(3) . ?
C5 C6 1.549(3) . ?
C6 C7 1.512(3) . ?
C6 C20 1.524(3) . ?
C6 C21 1.548(3) . ?
C7 C8 1.381(3) . ?
C7 C12 1.385(3) . ?
C8 C9 1.394(3) . ?
C9 C10 1.376(4) . ?
C10 C11 1.391(3) . ?
C11 C12 1.385(3) . ?
C13 C14 1.512(3) . ?
C14 C19 1.384(3) . ?
C14 C15 1.392(3) . ?
C15 C16 1.387(4) . ?
C16 C17 1.371(4) . ?
C17 C18 1.383(4) . ?
C18 C19 1.384(3) . ?
C21 C22 1.511(3) . ?
C22 C27 1.381(3) . ?
C22 C23 1.394(3) . ?
C23 C24 1.380(3) . ?
C24 C25 1.378(4) . ?
C25 C26 1.374(4) . ?
C26 C27 1.385(3) . ?
C29 C30 1.502(3) . ?
C30 C35 1.379(4) . ?
C30 C31 1.384(3) . ?
C31 C32 1.385(4) . ?
C32 C33 1.370(4) . ?
C33 C34 1.383(4) . ?
C34 C35 1.382(4) . ?

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 N1 C29 122.87(19) . . ?
C1 N1 C28 116.03(19) . . ?
C29 N1 C28 120.67(19) . . ?
C20 N2 C12 110.25(19) . . ?
C20 N2 C13 124.55(18) . . ?
C12 N2 C13 124.76(18) . . ?
O1 C1 N1 128.2(2) . . ?
O1 C1 C2 126.1(2) . . ?
N1 C1 C2 105.70(19) . . ?
O2 C2 C3 127.2(2) . . ?
O2 C2 C1 123.3(2) . . ?
C3 C2 C1 109.6(2) . . ?
C2 C3 C28 103.29(18) . . ?
C2 C3 C4 112.54(18) . . ?
C28 C3 C4 114.05(17) . . ?
C2 C3 C21 106.97(17) . . ?
C28 C3 C21 116.02(19) . . ?
C4 C3 C21 104.01(17) . . ?
C5 C4 C3 106.95(16) . . ?
C4 C5 C6 105.87(18) . . ?
C7 C6 C20 101.71(18) . . ?
C7 C6 C21 113.90(17) . . ?
C20 C6 C21 116.75(19) . . ?
C7 C6 C5 114.47(19) . . ?
C20 C6 C5 109.97(17) . . ?
C21 C6 C5 100.57(17) . . ?
C8 C7 C12 120.0(2) . . ?
C8 C7 C6 130.8(2) . . ?
C12 C7 C6 109.17(19) . . ?
C7 C8 C9 118.4(2) . . ?
C10 C9 C8 120.8(2) . . ?
C9 C10 C11 121.6(2) . . ?
C12 C11 C10 116.9(2) . . ?
C11 C12 C7 122.4(2) . . ?
C11 C12 N2 128.0(2) . . ?
C7 C12 N2 109.64(19) . . ?
N2 C13 C14 114.07(17) . . ?
C19 C14 C15 118.5(2) . . ?
C19 C14 C13 121.5(2) . . ?
C15 C14 C13 120.0(2) . . ?
C16 C15 C14 120.5(2) . . ?
C17 C16 C15 120.4(2) . . ?
C16 C17 C18 119.6(2) . . ?
C17 C18 C19 120.2(2) . . ?
C14 C19 C18 120.8(2) . . ?
O3 C20 N2 125.1(2) . . ?
O3 C20 C6 125.7(2) . . ?
N2 C20 C6 109.19(18) . . ?
C22 C21 C6 120.24(18) . . ?
C22 C21 C3 115.64(18) . . ?
C6 C21 C3 105.17(16) . . ?
C27 C22 C23 117.9(2) . . ?
C27 C22 C21 124.2(2) . . ?
C23 C22 C21 117.9(2) . . ?
C24 C23 C22 121.3(2) . . ?
C25 C24 C23 120.0(2) . . ?
C26 C25 C24 119.3(2) . . ?
C25 C26 C27 120.8(3) . . ?
C22 C27 C26 120.6(2) . . ?
N1 C28 C3 105.03(18) . . ?
N1 C29 C30 112.95(18) . . ?
C35 C30 C31 118.8(2) . . ?
C35 C30 C29 120.1(2) . . ?
C31 C30 C29 121.0(2) . . ?
C30 C31 C32 120.5(3) . . ?
C33 C32 C31 120.1(2) . . ?
C32 C33 C34 119.9(2) . . ?
C35 C34 C33 119.8(3) . . ?
C30 C35 C34 120.9(2) . . ?

_refine_diff_density_max         0.445
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.090

####################################################################### 
# 
# 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_Anti-5ea
_database_code_depnum_ccdc_archive 'CCDC 1911437'
loop_
_audit_author_name
_audit_author_address
'Dinabandhu Das'
;Jawaharlal Nehru University
India
;
_audit_update_record             
;
2019-04-29 deposited with the CCDC.	2019-05-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H29 N3 O2'
_chemical_formula_weight         511.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.819(3)
_cell_length_b                   18.779(4)
_cell_length_c                   14.234(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.210(8)
_cell_angle_gamma                90
_cell_volume                     2696.1(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9910
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      33.13

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_F_000             1080
_exptl_transmission_factor_min   0.6922
_exptl_transmission_factor_max   0.7465
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   micro-focus
_diffrn_measurement_device_type  'Bruker APEX-III CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60389
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.292
_diffrn_reflns_theta_max         33.207
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             10227
_reflns_number_gt                8168
_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       'Bruker APEX3'

_computing_cell_refinement       'Bruker SAINT'

_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'X-Seed (Barbour 2017)'
_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)+(0.0607P)²+0.8238P] 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         10227
_refine_ls_number_parameters     354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1286
_refine_ls_wR_factor_gt          0.1159
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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
O1 O 0.42124(7) 0.65419(4) 0.95736(5) 0.01932(13) Uani 1 1 d . . . . .
N1 N 0.50323(8) 0.65940(4) 0.82821(6) 0.01730(14) Uani 1 1 d . . . . .
O2 O 0.15772(7) 0.73873(4) 0.98275(6) 0.02423(15) Uani 1 1 d . . . . .
C17 C 0.35824(8) 0.74987(5) 0.82980(7) 0.01468(15) Uani 1 1 d . . . . .
C10 C 0.20389(8) 0.73917(5) 0.76867(7) 0.01461(15) Uani 1 1 d . . . . .
H10 H 0.189223 0.759831 0.700722 0.018 Uiso 1 1 calc R U . . .
C2 C 0.13041(8) 0.79141(5) 0.81622(7) 0.01535(15) Uani 1 1 d . . . . .
C3 C 0.00071(8) 0.81743(5) 0.74041(7) 0.01537(15) Uani 1 1 d . . . . .
N3 N -0.04677(8) 0.77381(5) 0.87283(6) 0.01947(15) Uani 1 1 d . . . . .
N2 N 0.50396(8) 0.70922(4) 0.75408(6) 0.01821(15) Uani 1 1 d . . . . .
C34 C 0.23485(9) 0.85092(5) 0.85886(7) 0.01747(16) Uani 1 1 d . . . . .
H34A H 0.238797 0.882576 0.804389 0.021 Uiso 1 1 calc R U . . .
H34B H 0.214490 0.879857 0.909578 0.021 Uiso 1 1 calc R U . . .
C11 C 0.15861(8) 0.66227(5) 0.74723(7) 0.01678(16) Uani 1 1 d . . . . .
C18 C 0.42803(8) 0.68201(5) 0.88220(7) 0.01486(15) Uani 1 1 d . . . . .
C8 C -0.10000(9) 0.80581(5) 0.77775(7) 0.01725(16) Uani 1 1 d . . . . .
C19 C 0.58792(9) 0.59948(5) 0.84540(7) 0.01689(16) Uani 1 1 d . . . . .
C25 C 0.42638(8) 0.76105(5) 0.75545(7) 0.01618(15) Uani 1 1 d . . . . .
C4 C -0.02896(9) 0.84975(5) 0.64768(7) 0.01853(17) Uani 1 1 d . . . . .
H4 H 0.038527 0.857743 0.620894 0.022 Uiso 1 1 calc R U . . .
C27 C 0.36535(9) 0.81008(5) 0.90725(7) 0.01657(16) Uani 1 1 d . . . . .
H27 H 0.359395 0.785854 0.968034 0.020 Uiso 1 1 calc R U . . .
C24 C 0.57269(10) 0.54203(5) 0.90276(8) 0.01961(17) Uani 1 1 d . . . . .
H24 H 0.501748 0.541448 0.927151 0.024 Uiso 1 1 calc R U . . .
C26 C 0.40540(10) 0.82155(5) 0.68361(8) 0.02037(17) Uani 1 1 d . . . . .
H26A H 0.453244 0.812338 0.638086 0.031 Uiso 1 1 calc R U . . .
H26B H 0.438631 0.865573 0.721250 0.031 Uiso 1 1 calc R U . . .
H26C H 0.310514 0.826536 0.644228 0.031 Uiso 1 1 calc R U . . .
C28 C 0.49148(9) 0.85416(5) 0.94425(7) 0.01946(17) Uani 1 1 d . . . . .
C5 C -0.15991(10) 0.87062(5) 0.59359(8) 0.02091(18) Uani 1 1 d . . . . .
H5 H -0.181157 0.893263 0.529991 0.025 Uiso 1 1 calc R U . . .
C6 C -0.25857(9) 0.85844(6) 0.63224(8) 0.02309(19) Uani 1 1 d . . . . .
H6 H -0.346880 0.872832 0.594612 0.028 Uiso 1 1 calc R U . . .
C29 C 0.60146(10) 0.82704(6) 1.02261(8) 0.0250(2) Uani 1 1 d . . . . .
H29 H 0.596269 0.781544 1.050137 0.030 Uiso 1 1 calc R U . . .
C7 C -0.23048(9) 0.82541(6) 0.72547(8) 0.02274(19) Uani 1 1 d . . . . .
H7 H -0.297965 0.816717 0.752028 0.027 Uiso 1 1 calc R U . . .
C1 C 0.08690(9) 0.76302(5) 0.90118(7) 0.01758(16) Uani 1 1 d . . . . .
C23 C 0.66234(11) 0.48566(5) 0.92389(9) 0.02404(19) Uani 1 1 d . . . . .
H23 H 0.653339 0.446913 0.963846 0.029 Uiso 1 1 calc R U . . .
C20 C 0.68709(10) 0.59850(6) 0.80463(8) 0.02260(19) Uani 1 1 d . . . . .
H20 H 0.694609 0.636359 0.762755 0.027 Uiso 1 1 calc R U . . .
C16 C 0.14111(10) 0.61646(5) 0.81879(9) 0.02305(19) Uani 1 1 d . . . . .
H16 H 0.151812 0.633949 0.883897 0.028 Uiso 1 1 calc R U . . .
C9 C -0.12173(11) 0.76043(7) 0.93685(9) 0.0302(2) Uani 1 1 d . . . . .
H9A H -0.181374 0.719955 0.910296 0.045 Uiso 1 1 calc R U . . .
H9B H -0.173926 0.802746 0.938455 0.045 Uiso 1 1 calc R U . . .
H9C H -0.060752 0.749490 1.005246 0.045 Uiso 1 1 calc R U . . .
C21 C 0.77509(11) 0.54145(6) 0.82588(9) 0.0277(2) Uani 1 1 d . . . . .
H21 H 0.843034 0.540563 0.798362 0.033 Uiso 1 1 calc R U . . .
C22 C 0.76466(11) 0.48578(6) 0.88693(10) 0.0279(2) Uani 1 1 d . . . . .
H22 H 0.827284 0.447997 0.903245 0.034 Uiso 1 1 calc R U . . .
C12 C 0.14138(10) 0.63515(6) 0.65197(8) 0.02421(19) Uani 1 1 d . . . . .
H12 H 0.152044 0.665603 0.602145 0.029 Uiso 1 1 calc R U . . .
C33 C 0.50144(11) 0.92161(6) 0.90598(9) 0.0284(2) Uani 1 1 d . . . . .
H33 H 0.427298 0.941137 0.853492 0.034 Uiso 1 1 calc R U . . .
C30 C 0.71874(11) 0.86628(8) 1.06067(9) 0.0320(3) Uani 1 1 d . . . . .
H30 H 0.792950 0.847314 1.113682 0.038 Uiso 1 1 calc R U . . .
C14 C 0.09212(12) 0.51860(6) 0.70122(11) 0.0359(3) Uani 1 1 d . . . . .
H14 H 0.070082 0.469921 0.685936 0.043 Uiso 1 1 calc R U . . .
C15 C 0.10803(11) 0.54519(6) 0.79512(11) 0.0305(2) Uani 1 1 d . . . . .
H15 H 0.096310 0.514579 0.844386 0.037 Uiso 1 1 calc R U . . .
C32 C 0.61902(13) 0.96062(7) 0.94397(11) 0.0372(3) Uani 1 1 d . . . . .
H32 H 0.624821 1.006162 0.916798 0.045 Uiso 1 1 calc R U . . .
C13 C 0.10850(13) 0.56340(7) 0.62924(11) 0.0346(3) Uani 1 1 d . . . . .
H13 H 0.097417 0.545413 0.564304 0.042 Uiso 1 1 calc R U . . .
C31 C 0.72722(12) 0.93294(8) 1.02128(10) 0.0360(3) Uani 1 1 d . . . . .
H31 H 0.807122 0.959548 1.047296 0.043 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 C18 1.2164(11) . ?
N1 C18 1.3730(11) . ?
N1 N2 1.4124(11) . ?
N1 C19 1.4155(12) . ?
O2 C1 1.2246(12) . ?
C17 C25 1.5074(13) . ?
C17 C18 1.5306(12) . ?
C17 C27 1.5616(13) . ?
C17 C10 1.5921(13) . ?
C10 C11 1.5201(13) . ?
C10 C2 1.5627(12) . ?
C2 C3 1.5089(13) . ?
C2 C1 1.5428(13) . ?
C2 C34 1.5485(13) . ?
C3 C4 1.3809(13) . ?
C3 C8 1.3916(13) . ?
N3 C1 1.3686(12) . ?
N3 C8 1.4001(13) . ?
N3 C9 1.4444(13) . ?
N2 C25 1.2900(12) . ?
C34 C27 1.5338(13) . ?
C11 C12 1.3964(14) . ?
C11 C16 1.3974(14) . ?
C8 C7 1.3864(13) . ?
C19 C20 1.3924(13) . ?
C19 C24 1.3983(14) . ?
C25 C26 1.4900(13) . ?
C4 C5 1.4015(13) . ?
C27 C28 1.5181(13) . ?
C24 C23 1.3932(14) . ?
C28 C33 1.3983(16) . ?
C28 C29 1.3997(14) . ?
C5 C6 1.3854(15) . ?
C6 C7 1.3950(16) . ?
C29 C30 1.3961(16) . ?
C23 C22 1.3870(16) . ?
C20 C21 1.3918(14) . ?
C16 C15 1.3949(15) . ?
C21 C22 1.3899(17) . ?
C12 C13 1.4013(16) . ?
C33 C32 1.3963(16) . ?
C30 C31 1.388(2) . ?
C14 C15 1.378(2) . ?
C14 C13 1.386(2) . ?
C32 C31 1.385(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
C18 N1 N2 112.21(7) . . ?
C18 N1 C19 128.81(8) . . ?
N2 N1 C19 118.52(7) . . ?
C25 C17 C18 100.24(7) . . ?
C25 C17 C27 118.88(7) . . ?
C18 C17 C27 111.67(7) . . ?
C25 C17 C10 108.46(7) . . ?
C18 C17 C10 113.35(7) . . ?
C27 C17 C10 104.55(7) . . ?
C11 C10 C2 120.39(7) . . ?
C11 C10 C17 115.32(7) . . ?
C2 C10 C17 106.35(7) . . ?
C3 C2 C1 101.77(7) . . ?
C3 C2 C34 113.86(7) . . ?
C1 C2 C34 109.19(8) . . ?
C3 C2 C10 112.38(7) . . ?
C1 C2 C10 118.02(7) . . ?
C34 C2 C10 102.09(7) . . ?
C4 C3 C8 119.38(8) . . ?
C4 C3 C2 131.33(8) . . ?
C8 C3 C2 109.28(8) . . ?
C1 N3 C8 111.71(8) . . ?
C1 N3 C9 124.25(9) . . ?
C8 N3 C9 123.78(9) . . ?
C25 N2 N1 108.00(7) . . ?
C27 C34 C2 103.75(7) . . ?
C12 C11 C16 118.53(9) . . ?
C12 C11 C10 117.48(9) . . ?
C16 C11 C10 123.88(9) . . ?
O1 C18 N1 126.59(8) . . ?
O1 C18 C17 127.58(8) . . ?
N1 C18 C17 105.81(7) . . ?
C7 C8 C3 122.63(9) . . ?
C7 C8 N3 128.01(9) . . ?
C3 C8 N3 109.35(8) . . ?
C20 C19 C24 120.30(9) . . ?
C20 C19 N1 119.13(9) . . ?
C24 C19 N1 120.57(8) . . ?
N2 C25 C26 120.22(8) . . ?
N2 C25 C17 113.06(8) . . ?
C26 C25 C17 126.60(8) . . ?
C3 C4 C5 119.16(9) . . ?
C28 C27 C34 116.68(8) . . ?
C28 C27 C17 116.63(7) . . ?
C34 C27 C17 104.05(7) . . ?
C23 C24 C19 119.50(9) . . ?
C33 C28 C29 118.48(9) . . ?
C33 C28 C27 123.03(9) . . ?
C29 C28 C27 118.45(9) . . ?
C6 C5 C4 120.44(9) . . ?
C5 C6 C7 121.14(9) . . ?
C30 C29 C28 120.56(11) . . ?
C8 C7 C6 117.25(9) . . ?
O2 C1 N3 124.52(9) . . ?
O2 C1 C2 127.46(9) . . ?
N3 C1 C2 107.89(8) . . ?
C22 C23 C24 120.39(10) . . ?
C21 C20 C19 119.29(10) . . ?
C15 C16 C11 120.35(11) . . ?
C22 C21 C20 120.73(10) . . ?
C23 C22 C21 119.65(9) . . ?
C11 C12 C13 120.56(11) . . ?
C32 C33 C28 120.81(11) . . ?
C31 C30 C29 120.19(11) . . ?
C15 C14 C13 119.52(11) . . ?
C14 C15 C16 120.86(11) . . ?
C31 C32 C33 120.02(13) . . ?
C14 C13 C12 120.18(12) . . ?
C32 C31 C30 119.92(11) . . ?

_refine_diff_density_max         0.438
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.050

####################################################################### 
# 
# 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_Syn-5ea
_database_code_depnum_ccdc_archive 'CCDC 1911436'
loop_
_audit_author_name
_audit_author_address
'Dinabandhu Das'
;Jawaharlal Nehru University
India
;
_audit_update_record             
;
2019-04-29 deposited with the CCDC.	2019-05-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H29 N3 O2'
_chemical_formula_weight         511.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.6308(9)
_cell_length_b                   11.7018(7)
_cell_length_c                   17.2952(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.047(2)
_cell_angle_gamma                90
_cell_volume                     2884.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9874
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      30.48

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_F_000             1080
_exptl_transmission_factor_min   0.6606
_exptl_transmission_factor_max   0.7461
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.074
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker APEX-III CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40615
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.119
_diffrn_reflns_theta_max         30.559
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             8802
_reflns_number_gt                7255
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker APEX III'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'X-Seed (Barbour 2017)'
_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)+(0.0560P)²+1.1253P] 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         8802
_refine_ls_number_parameters     354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1205
_refine_ls_wR_factor_gt          0.1104
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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 0.20207(5) 0.23156(7) 0.22020(5) 0.02122(16) Uani 1 1 d . . . . .
O2 O 0.05001(5) 0.46552(7) 0.21656(5) 0.02001(15) Uani 1 1 d . . . . .
N1 N 0.33964(6) 0.21811(7) 0.17612(5) 0.01695(17) Uani 1 1 d . . . . .
N2 N 0.42194(6) 0.28310(8) 0.18032(5) 0.01818(17) Uani 1 1 d . . . . .
N3 N 0.07806(6) 0.65747(8) 0.23707(5) 0.01798(17) Uani 1 1 d . . . . .
C17 C 0.32075(7) 0.38564(8) 0.24154(6) 0.01483(17) Uani 1 1 d . . . . .
C3 C 0.23474(7) 0.65916(9) 0.29532(6) 0.01572(18) Uani 1 1 d . . . . .
C2 C 0.21012(7) 0.53702(8) 0.27051(6) 0.01471(17) Uani 1 1 d . . . . .
C10 C 0.26804(7) 0.49737(8) 0.20798(6) 0.01497(17) Uani 1 1 d . . . . .
H10 H 0.318922 0.555769 0.212841 0.018 Uiso 1 1 calc R U . . .
C1 C 0.10364(7) 0.54518(8) 0.23712(6) 0.01544(18) Uani 1 1 d . . . . .
C25 C 0.41288(7) 0.37619(9) 0.21722(6) 0.01629(18) Uani 1 1 d . . . . .
C26 C 0.48804(8) 0.46459(10) 0.23150(7) 0.0216(2) Uani 1 1 d . . . . .
H26A H 0.548067 0.429040 0.229376 0.032 Uiso 1 1 calc R U . . .
H26B H 0.492693 0.498996 0.283909 0.032 Uiso 1 1 calc R U . . .
H26C H 0.472810 0.523916 0.190618 0.032 Uiso 1 1 calc R U . . .
C18 C 0.27629(7) 0.27121(9) 0.21208(6) 0.01591(18) Uani 1 1 d . . . . .
C28 C 0.36130(7) 0.29555(9) 0.38359(6) 0.01614(18) Uani 1 1 d . . . . .
C27 C 0.32867(7) 0.39917(8) 0.33263(6) 0.01539(18) Uani 1 1 d . . . . .
H27 H 0.375246 0.461378 0.351438 0.018 Uiso 1 1 calc R U . . .
C24 C 0.38433(8) 0.09535(9) 0.07814(6) 0.0194(2) Uani 1 1 d . . . . .
H24 H 0.426705 0.152374 0.068659 0.023 Uiso 1 1 calc R U . . .
C11 C 0.21710(7) 0.50296(9) 0.12164(6) 0.01675(18) Uani 1 1 d . . . . .
C34 C 0.23230(7) 0.44624(9) 0.33612(6) 0.01639(18) Uani 1 1 d . . . . .
H34A H 0.233854 0.480782 0.388658 0.020 Uiso 1 1 calc R U . . .
H34B H 0.184559 0.384798 0.326359 0.020 Uiso 1 1 calc R U . . .
C16 C 0.23429(8) 0.59765(10) 0.07776(6) 0.0212(2) Uani 1 1 d . . . . .
H16 H 0.279801 0.652469 0.101771 0.025 Uiso 1 1 calc R U . . .
C13 C 0.10330(8) 0.43787(11) 0.00600(6) 0.0239(2) Uani 1 1 d . . . . .
H13 H 0.059046 0.382205 -0.018845 0.029 Uiso 1 1 calc R U . . .
C29 C 0.45672(7) 0.26940(9) 0.40365(6) 0.0195(2) Uani 1 1 d . . . . .
H29 H 0.499269 0.312394 0.381094 0.023 Uiso 1 1 calc R U . . .
C12 C 0.15052(7) 0.42314(10) 0.08477(6) 0.0202(2) Uani 1 1 d . . . . .
H12 H 0.137344 0.358408 0.113572 0.024 Uiso 1 1 calc R U . . .
C8 C 0.15473(7) 0.72658(9) 0.27200(6) 0.01701(18) Uani 1 1 d . . . . .
C4 C 0.31874(7) 0.70975(9) 0.33190(6) 0.0194(2) Uani 1 1 d . . . . .
H4 H 0.374125 0.665179 0.347405 0.023 Uiso 1 1 calc R U . . .
C32 C 0.33364(8) 0.14103(9) 0.46844(7) 0.0223(2) Uani 1 1 d . . . . .
H32 H 0.291154 0.096684 0.490179 0.027 Uiso 1 1 calc R U . . .
C7 C 0.15552(8) 0.84379(9) 0.28384(7) 0.0220(2) Uani 1 1 d . . . . .
H7 H 0.100450 0.888564 0.267013 0.026 Uiso 1 1 calc R U . . .
C5 C 0.32094(8) 0.82758(10) 0.34573(6) 0.0218(2) Uani 1 1 d . . . . .
H5 H 0.377956 0.862998 0.371946 0.026 Uiso 1 1 calc R U . . .
C6 C 0.24074(8) 0.89308(10) 0.32155(7) 0.0236(2) Uani 1 1 d . . . . .
H6 H 0.243826 0.973150 0.330832 0.028 Uiso 1 1 calc R U . . .
C19 C 0.33022(7) 0.11368(9) 0.13373(6) 0.01769(19) Uani 1 1 d . . . . .
C33 C 0.30001(8) 0.22897(9) 0.41548(6) 0.0202(2) Uani 1 1 d . . . . .
H33 H 0.234516 0.243736 0.400929 0.024 Uiso 1 1 calc R U . . .
C31 C 0.42884(8) 0.11800(9) 0.48952(7) 0.0224(2) Uani 1 1 d . . . . .
H31 H 0.451883 0.059147 0.526640 0.027 Uiso 1 1 calc R U . . .
C14 C 0.12013(9) 0.53279(11) -0.03652(7) 0.0269(2) Uani 1 1 d . . . . .
H14 H 0.086867 0.542863 -0.089985 0.032 Uiso 1 1 calc R U . . .
C23 C 0.37561(8) -0.00722(9) 0.03676(7) 0.0225(2) Uani 1 1 d . . . . .
H23 H 0.412507 -0.020113 -0.001096 0.027 Uiso 1 1 calc R U . . .
C9 C -0.01806(8) 0.69720(10) 0.21239(8) 0.0277(2) Uani 1 1 d . . . . .
H9A H -0.025052 0.742838 0.163893 0.042 Uiso 1 1 calc R U . . .
H9B H -0.033600 0.744244 0.254517 0.042 Uiso 1 1 calc R U . . .
H9C H -0.060464 0.631354 0.202082 0.042 Uiso 1 1 calc R U . . .
C30 C 0.49041(8) 0.18106(10) 0.45631(7) 0.0234(2) Uani 1 1 d . . . . .
H30 H 0.555578 0.164032 0.469468 0.028 Uiso 1 1 calc R U . . .
C22 C 0.31404(9) -0.09093(10) 0.04979(8) 0.0289(3) Uani 1 1 d . . . . .
H22 H 0.308512 -0.160772 0.021102 0.035 Uiso 1 1 calc R U . . .
C15 C 0.18568(9) 0.61288(11) -0.00069(7) 0.0267(2) Uani 1 1 d . . . . .
H15 H 0.197561 0.678210 -0.029528 0.032 Uiso 1 1 calc R U . . .
C20 C 0.26825(9) 0.03024(10) 0.14735(8) 0.0304(3) Uani 1 1 d . . . . .
H20 H 0.231346 0.042720 0.185258 0.037 Uiso 1 1 calc R U . . .
C21 C 0.26059(11) -0.07176(11) 0.10510(10) 0.0375(3) Uani 1 1 d . . . . .
H21 H 0.218180 -0.128921 0.114317 0.045 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 C18 1.2178(12) . ?
O2 C1 1.2187(12) . ?
N1 C18 1.3756(13) . ?
N1 N2 1.4121(12) . ?
N1 C19 1.4157(13) . ?
N2 C25 1.2844(13) . ?
N3 C1 1.3662(13) . ?
N3 C8 1.4039(13) . ?
N3 C9 1.4510(13) . ?
C17 C25 1.5041(14) . ?
C17 C18 1.5251(14) . ?
C17 C27 1.5614(14) . ?
C17 C10 1.5618(14) . ?
C3 C4 1.3820(14) . ?
C3 C8 1.3936(14) . ?
C3 C2 1.5122(14) . ?
C2 C34 1.5347(14) . ?
C2 C1 1.5374(14) . ?
C2 C10 1.5863(14) . ?
C10 C11 1.5124(14) . ?
C25 C26 1.4891(14) . ?
C28 C33 1.3923(14) . ?
C28 C29 1.3944(14) . ?
C28 C27 1.5117(14) . ?
C27 C34 1.5276(14) . ?
C24 C23 1.3885(15) . ?
C24 C19 1.3930(15) . ?
C11 C12 1.3955(15) . ?
C11 C16 1.3975(15) . ?
C16 C15 1.3938(15) . ?
C13 C14 1.3845(17) . ?
C13 C12 1.3921(15) . ?
C29 C30 1.3923(15) . ?
C8 C7 1.3865(14) . ?
C4 C5 1.3985(15) . ?
C32 C31 1.3844(16) . ?
C32 C33 1.3915(15) . ?
C7 C6 1.3948(16) . ?
C5 C6 1.3847(17) . ?
C19 C20 1.3883(16) . ?
C31 C30 1.3854(16) . ?
C14 C15 1.3834(17) . ?
C23 C22 1.3833(17) . ?
C22 C21 1.3837(19) . ?
C20 C21 1.3907(17) . ?

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
C18 N1 N2 112.78(8) . . ?
C18 N1 C19 128.85(9) . . ?
N2 N1 C19 118.28(8) . . ?
C25 N2 N1 107.45(8) . . ?
C1 N3 C8 111.20(8) . . ?
C1 N3 C9 123.74(9) . . ?
C8 N3 C9 124.70(9) . . ?
C25 C17 C18 100.58(8) . . ?
C25 C17 C27 115.00(8) . . ?
C18 C17 C27 110.80(8) . . ?
C25 C17 C10 110.87(8) . . ?
C18 C17 C10 118.24(8) . . ?
C27 C17 C10 102.01(8) . . ?
C4 C3 C8 119.47(9) . . ?
C4 C3 C2 131.68(9) . . ?
C8 C3 C2 108.79(8) . . ?
C3 C2 C34 116.57(8) . . ?
C3 C2 C1 101.78(8) . . ?
C34 C2 C1 110.36(8) . . ?
C3 C2 C10 109.89(8) . . ?
C34 C2 C10 104.20(8) . . ?
C1 C2 C10 114.47(8) . . ?
C11 C10 C17 119.67(8) . . ?
C11 C10 C2 116.13(8) . . ?
C17 C10 C2 106.65(8) . . ?
O2 C1 N3 125.26(9) . . ?
O2 C1 C2 126.39(9) . . ?
N3 C1 C2 108.31(8) . . ?
N2 C25 C26 121.09(9) . . ?
N2 C25 C17 113.63(9) . . ?
C26 C25 C17 125.26(9) . . ?
O1 C18 N1 126.11(10) . . ?
O1 C18 C17 128.33(9) . . ?
N1 C18 C17 105.52(8) . . ?
C33 C28 C29 118.48(9) . . ?
C33 C28 C27 122.21(9) . . ?
C29 C28 C27 119.19(9) . . ?
C28 C27 C34 116.04(8) . . ?
C28 C27 C17 116.66(8) . . ?
C34 C27 C17 102.57(8) . . ?
C23 C24 C19 119.24(10) . . ?
C12 C11 C16 118.37(10) . . ?
C12 C11 C10 124.04(9) . . ?
C16 C11 C10 117.48(9) . . ?
C27 C34 C2 105.27(8) . . ?
C15 C16 C11 121.01(10) . . ?
C14 C13 C12 120.71(11) . . ?
C30 C29 C28 120.82(10) . . ?
C13 C12 C11 120.35(10) . . ?
C7 C8 C3 122.60(10) . . ?
C7 C8 N3 127.77(10) . . ?
C3 C8 N3 109.62(9) . . ?
C3 C4 C5 118.97(10) . . ?
C31 C32 C33 120.16(10) . . ?
C8 C7 C6 117.06(10) . . ?
C6 C5 C4 120.58(10) . . ?
C5 C6 C7 121.29(10) . . ?
C20 C19 C24 120.23(10) . . ?
C20 C19 N1 120.68(10) . . ?
C24 C19 N1 119.09(9) . . ?
C32 C33 C28 120.72(10) . . ?
C32 C31 C30 119.80(10) . . ?
C15 C14 C13 119.60(10) . . ?
C22 C23 C24 121.04(11) . . ?
C31 C30 C29 119.95(10) . . ?
C23 C22 C21 119.23(11) . . ?
C14 C15 C16 119.95(11) . . ?
C19 C20 C21 119.52(11) . . ?
C22 C21 C20 120.75(12) . . ?

_refine_diff_density_max         0.382
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.047



