# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_SC25
_database_code_depnum_ccdc_archive 'CCDC 1944638'
loop_
_audit_author_name
_audit_author_address
'Sanjib gogoi'
;CSIR NEIST
India
;
_audit_update_record             
;
2019-08-01 deposited with the CCDC.	2021-05-12 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            'C39 H30 N2 O'
_chemical_formula_weight         542.65

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                   10.9996(6)
_cell_length_b                   12.1270(6)
_cell_length_c                   23.4345(12)
_cell_angle_alpha                76.694(3)
_cell_angle_beta                 86.042(3)
_cell_angle_gamma                85.353(3)
_cell_volume                     3028.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6617
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      20.75

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_F_000             1144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.071
_shelx_estimated_absorpt_T_min   0.976
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_T_max  0.989
_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                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            101889
_diffrn_reflns_av_unetI/netI     0.0806
_diffrn_reflns_av_R_equivalents  0.1002
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.729
_diffrn_reflns_theta_max         28.819
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15450
_reflns_number_gt                7364
_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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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] 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         15450
_refine_ls_number_parameters     759
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1479
_refine_ls_R_factor_gt           0.0606
_refine_ls_wR_factor_ref         0.1920
_refine_ls_wR_factor_gt          0.1449
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_restrained_S_all      0.937
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.01622(18) 0.27276(17) 0.17089(9) 0.0407(5) Uani 1 1 d . . . . .
C4 C 0.13504(18) 0.40275(17) 0.10558(9) 0.0423(5) Uani 1 1 d . . . . .
C5 C 0.06248(18) 0.39135(17) 0.15534(9) 0.0409(5) Uani 1 1 d . . . . .
C3 C 0.13864(19) 0.29675(18) 0.08346(9) 0.0445(5) Uani 1 1 d . . . . .
C2 C 0.07040(18) 0.22066(17) 0.12042(9) 0.0431(5) Uani 1 1 d . . . . .
N7 N -0.14109(14) 0.17387(15) 0.23081(7) 0.0450(4) Uani 1 1 d . . . . .
N8 N -0.03119(14) 0.15713(14) 0.26346(7) 0.0437(4) Uani 1 1 d . . . . .
C33 C -0.12029(18) 0.26243(17) 0.18118(9) 0.0423(5) Uani 1 1 d . . . . .
C30 C 0.06558(19) 0.20621(17) 0.22938(9) 0.0410(5) Uani 1 1 d . . . . .
C34 C -0.01529(19) 0.05561(18) 0.30831(9) 0.0463(5) Uani 1 1 d . . . . .
C24 C 0.04839(19) 0.46654(16) 0.19756(9) 0.0426(5) Uani 1 1 d . . . . .
C6 C 0.03373(19) 0.10890(18) 0.11482(9) 0.0448(5) Uani 1 1 d . . . . .
C18 C 0.2074(2) 0.50308(19) 0.08042(9) 0.0469(5) Uani 1 1 d . . . . .
C12 C 0.20502(19) 0.27823(19) 0.02885(9) 0.0473(5) Uani 1 1 d . . . . .
C35 C 0.0636(2) 0.0543(2) 0.35208(10) 0.0581(6) Uani 1 1 d . . . . .
H35 H 0.1034 0.1188 0.3527 0.070 Uiso 1 1 calc R U . . .
C39 C -0.0766(2) -0.03985(19) 0.30809(10) 0.0550(6) Uani 1 1 d . . . . .
H39 H -0.1298 -0.0386 0.2788 0.066 Uiso 1 1 calc R U . . .
C17 C 0.2000(2) 0.3606(2) -0.02331(10) 0.0605(6) Uani 1 1 d . . . . .
H17 H 0.1541 0.4288 -0.0243 0.073 Uiso 1 1 calc R U . . .
C29 C -0.0593(2) 0.5289(2) 0.20721(12) 0.0626(7) Uani 1 1 d . . . . .
H29 H -0.1281 0.5232 0.1874 0.075 Uiso 1 1 calc R U . . .
C13 C 0.2742(2) 0.1770(2) 0.02883(11) 0.0573(6) Uani 1 1 d . . . . .
H13 H 0.2788 0.1207 0.0632 0.069 Uiso 1 1 calc R U . . .
C19 C 0.3311(2) 0.4889(2) 0.06494(10) 0.0541(6) Uani 1 1 d . . . . .
H19 H 0.3683 0.4162 0.0681 0.065 Uiso 1 1 calc R U . . .
C25 C 0.1466(2) 0.4749(2) 0.22967(11) 0.0631(7) Uani 1 1 d . . . . .
H25 H 0.2195 0.4327 0.2247 0.076 Uiso 1 1 calc R U . . .
C11 C 0.0578(2) 0.0106(2) 0.15728(12) 0.0665(7) Uani 1 1 d . . . . .
H11 H 0.1027 0.0135 0.1890 0.080 Uiso 1 1 calc R U . . .
C23 C 0.1544(2) 0.6123(2) 0.07464(11) 0.0627(7) Uani 1 1 d . . . . .
H23 H 0.0715 0.6231 0.0843 0.075 Uiso 1 1 calc R U . . .
C7 C -0.0339(2) 0.1007(2) 0.06867(11) 0.0648(7) Uani 1 1 d . . . . .
H7 H -0.0518 0.1652 0.0395 0.078 Uiso 1 1 calc R U . . .
C38 C -0.0579(2) -0.1368(2) 0.35183(12) 0.0667(7) Uani 1 1 d . . . . .
H38 H -0.0992 -0.2008 0.3521 0.080 Uiso 1 1 calc R U . . .
C9 C -0.0507(3) -0.0984(2) 0.10753(15) 0.0751(8) Uani 1 1 d . . . . .
H9 H -0.0789 -0.1674 0.1053 0.090 Uiso 1 1 calc R U . . .
C20 C 0.3993(2) 0.5830(3) 0.04481(11) 0.0684(7) Uani 1 1 d . . . . .
H20 H 0.4819 0.5728 0.0345 0.082 Uiso 1 1 calc R U . . .
C14 C 0.3369(2) 0.1597(2) -0.02274(13) 0.0713(7) Uani 1 1 d . . . . .
H14 H 0.3831 0.0919 -0.0225 0.086 Uiso 1 1 calc R U . . .
C8 C -0.0754(3) -0.0026(3) 0.06511(14) 0.0770(8) Uani 1 1 d . . . . .
H8 H -0.1205 -0.0065 0.0336 0.092 Uiso 1 1 calc R U . . .
C37 C 0.0216(3) -0.1390(2) 0.39497(13) 0.0756(8) Uani 1 1 d . . . . .
H37 H 0.0340 -0.2045 0.4242 0.091 Uiso 1 1 calc R U . . .
C22 C 0.2230(3) 0.7059(2) 0.05470(13) 0.0775(8) Uani 1 1 d . . . . .
H22 H 0.1863 0.7788 0.0512 0.093 Uiso 1 1 calc R U . . .
C15 C 0.3306(3) 0.2421(3) -0.07347(12) 0.0777(8) Uani 1 1 d . . . . .
H15 H 0.3724 0.2302 -0.1076 0.093 Uiso 1 1 calc R U . . .
C16 C 0.2631(3) 0.3418(3) -0.07395(11) 0.0756(8) Uani 1 1 d . . . . .
H16 H 0.2592 0.3976 -0.1085 0.091 Uiso 1 1 calc R U . . .
C36 C 0.0825(2) -0.0444(3) 0.39486(12) 0.0764(8) Uani 1 1 d . . . . .
H36 H 0.1369 -0.0467 0.4238 0.092 Uiso 1 1 calc R U . . .
C28 C -0.0652(3) 0.5999(2) 0.24632(13) 0.0751(8) Uani 1 1 d . . . . .
H28 H -0.1370 0.6433 0.2515 0.090 Uiso 1 1 calc R U . . .
C27 C 0.0339(3) 0.6064(2) 0.27718(13) 0.0750(8) Uani 1 1 d . . . . .
H27 H 0.0294 0.6532 0.3037 0.090 Uiso 1 1 calc R U . . .
C21 C 0.3461(3) 0.6908(3) 0.04001(12) 0.0760(8) Uani 1 1 d . . . . .
H21 H 0.3926 0.7533 0.0269 0.091 Uiso 1 1 calc R U . . .
C10 C 0.0164(3) -0.0909(2) 0.15317(14) 0.0818(9) Uani 1 1 d . . . . .
H10 H 0.0343 -0.1558 0.1821 0.098 Uiso 1 1 calc R U . . .
C26 C 0.1389(3) 0.5441(2) 0.26887(13) 0.0768(8) Uani 1 1 d . . . . .
H26 H 0.2064 0.5483 0.2899 0.092 Uiso 1 1 calc R U . . .
O2 O 0.17112(13) 0.19447(13) 0.24309(7) 0.0539(4) Uani 1 1 d . . . . .
C102 C -0.2052(2) 0.3244(2) 0.14807(11) 0.0608(6) Uani 1 1 d . . . . .
H10A H -0.2871 0.3110 0.1569 0.073 Uiso 1 1 calc R U . . .
H10B H -0.1827 0.3813 0.1160 0.073 Uiso 1 1 calc R U . . .
O4 O 0.70656(13) 0.81708(12) 0.27283(7) 0.0544(4) Uani 1 1 d . . . . .
C101 C 0.3184(2) 0.6827(2) 0.35783(10) 0.0538(6) Uani 1 1 d . . . . .
H10C H 0.2374 0.7010 0.3483 0.065 Uiso 1 1 calc R U . . .
H10D H 0.3376 0.6231 0.3894 0.065 Uiso 1 1 calc R U . . .
N3 N 0.50507(15) 0.86388(14) 0.25207(8) 0.0447(4) Uani 1 1 d . . . . .
N6 N 0.38580(15) 0.83412(14) 0.27754(8) 0.0484(5) Uani 1 1 d . . . . .
C57 C 0.71393(18) 0.44839(16) 0.41106(9) 0.0392(5) Uani 1 1 d . . . . .
C44 C 0.58976(18) 0.59855(16) 0.34042(9) 0.0398(5) Uani 1 1 d . . . . .
C42 C 0.64869(18) 0.65502(17) 0.42184(9) 0.0403(5) Uani 1 1 d . . . . .
C51 C 0.71607(19) 0.64532(17) 0.47597(9) 0.0412(5) Uani 1 1 d . . . . .
C40 C 0.54089(18) 0.72142(16) 0.33639(9) 0.0399(5) Uani 1 1 d . . . . .
C63 C 0.55814(18) 0.53435(17) 0.29764(9) 0.0406(5) Uani 1 1 d . . . . .
C41 C 0.58360(18) 0.74776(17) 0.39229(9) 0.0419(5) Uani 1 1 d . . . . .
C64 C 0.52079(19) 0.42453(18) 0.31613(10) 0.0489(5) Uani 1 1 d . . . . .
H64 H 0.5215 0.3890 0.3558 0.059 Uiso 1 1 calc R U . . .
C72 C 0.59795(19) 0.80395(17) 0.28375(9) 0.0428(5) Uani 1 1 d . . . . .
C69 C 0.40570(19) 0.74118(17) 0.32669(9) 0.0423(5) Uani 1 1 d . . . . .
C58 C 0.6918(2) 0.38594(18) 0.46798(10) 0.0498(5) Uani 1 1 d . . . . .
H58 H 0.6363 0.4156 0.4932 0.060 Uiso 1 1 calc R U . . .
C43 C 0.65121(18) 0.56223(16) 0.38993(9) 0.0392(5) Uani 1 1 d . . . . .
C73 C 0.51366(19) 0.96971(17) 0.21026(9) 0.0445(5) Uani 1 1 d . . . . .
C56 C 0.84031(19) 0.61698(18) 0.47597(10) 0.0477(5) Uani 1 1 d . . . . .
H56 H 0.8810 0.6007 0.4425 0.057 Uiso 1 1 calc R U . . .
C62 C 0.79652(19) 0.40175(18) 0.37426(10) 0.0476(5) Uani 1 1 d . . . . .
H62 H 0.8123 0.4419 0.3359 0.057 Uiso 1 1 calc R U . . .
C78 C 0.4213(2) 1.05527(18) 0.20937(10) 0.0503(6) Uani 1 1 d . . . . .
H78 H 0.3557 1.0452 0.2369 0.060 Uiso 1 1 calc R U . . .
C45 C 0.5678(2) 0.86392(17) 0.40319(9) 0.0463(5) Uani 1 1 d . . . . .
C61 C 0.8559(2) 0.2959(2) 0.39403(12) 0.0581(6) Uani 1 1 d . . . . .
H61 H 0.9106 0.2652 0.3689 0.070 Uiso 1 1 calc R U . . .
C74 C 0.6133(2) 0.98636(19) 0.17023(10) 0.0557(6) Uani 1 1 d . . . . .
H74 H 0.6758 0.9297 0.1710 0.067 Uiso 1 1 calc R U . . .
C50 C 0.6610(2) 0.9089(2) 0.42543(11) 0.0620(7) Uani 1 1 d . . . . .
H50 H 0.7330 0.8647 0.4348 0.074 Uiso 1 1 calc R U . . .
C65 C 0.4825(2) 0.3669(2) 0.27672(11) 0.0570(6) Uani 1 1 d . . . . .
H65 H 0.4576 0.2935 0.2900 0.068 Uiso 1 1 calc R U . . .
C66 C 0.4813(2) 0.4179(2) 0.21795(11) 0.0573(6) Uani 1 1 d . . . . .
H66 H 0.4548 0.3796 0.1915 0.069 Uiso 1 1 calc R U . . .
C55 C 0.9051(2) 0.6125(2) 0.52508(11) 0.0571(6) Uani 1 1 d . . . . .
H55 H 0.9889 0.5940 0.5242 0.069 Uiso 1 1 calc R U . . .
C59 C 0.7511(2) 0.28039(19) 0.48756(11) 0.0602(7) Uani 1 1 d . . . . .
H59 H 0.7349 0.2393 0.5257 0.072 Uiso 1 1 calc R U . . .
C68 C 0.5584(2) 0.5822(2) 0.23790(10) 0.0599(6) Uani 1 1 d . . . . .
H68 H 0.5856 0.6546 0.2239 0.072 Uiso 1 1 calc R U . . .
C60 C 0.8338(2) 0.2361(2) 0.45087(12) 0.0630(7) Uani 1 1 d . . . . .
H60 H 0.8749 0.1658 0.4643 0.076 Uiso 1 1 calc R U . . .
C52 C 0.6568(2) 0.6668(2) 0.52707(10) 0.0591(6) Uani 1 1 d . . . . .
H52 H 0.5730 0.6845 0.5283 0.071 Uiso 1 1 calc R U . . .
C77 C 0.4279(2) 1.15537(19) 0.16726(11) 0.0574(6) Uani 1 1 d . . . . .
H77 H 0.3651 1.2120 0.1658 0.069 Uiso 1 1 calc R U . . .
C76 C 0.5263(2) 1.1723(2) 0.12737(11) 0.0628(7) Uani 1 1 d . . . . .
H76 H 0.5306 1.2402 0.0993 0.075 Uiso 1 1 calc R U . . .
C75 C 0.6183(2) 1.0879(2) 0.12946(11) 0.0663(7) Uani 1 1 d . . . . .
H75 H 0.6852 1.0997 0.1028 0.080 Uiso 1 1 calc R U . . .
C54 C 0.8460(3) 0.6354(2) 0.57518(11) 0.0689(7) Uani 1 1 d . . . . .
H54 H 0.8895 0.6330 0.6082 0.083 Uiso 1 1 calc R U . . .
C46 C 0.4619(2) 0.9340(2) 0.38950(12) 0.0686(7) Uani 1 1 d . . . . .
H46 H 0.3974 0.9066 0.3744 0.082 Uiso 1 1 calc R U . . .
C67 C 0.5192(3) 0.5251(2) 0.19863(11) 0.0670(7) Uani 1 1 d . . . . .
H67 H 0.5188 0.5598 0.1589 0.080 Uiso 1 1 calc R U . . .
C49 C 0.6490(3) 1.0181(2) 0.43387(13) 0.0794(8) Uani 1 1 d . . . . .
H49 H 0.7128 1.0464 0.4490 0.095 Uiso 1 1 calc R U . . .
C48 C 0.5450(3) 1.0850(2) 0.42034(14) 0.0838(9) Uani 1 1 d . . . . .
H48 H 0.5376 1.1585 0.4262 0.101 Uiso 1 1 calc R U . . .
C53 C 0.7220(3) 0.6620(3) 0.57593(11) 0.0766(8) Uani 1 1 d . . . . .
H53 H 0.6815 0.6769 0.6098 0.092 Uiso 1 1 calc R U . . .
C47 C 0.4515(3) 1.0435(2) 0.39808(15) 0.0864(9) Uani 1 1 d . . . . .
H47 H 0.3804 1.0891 0.3886 0.104 Uiso 1 1 calc R U . . .
C80 C -0.2522(2) 0.1890(2) 0.26759(11) 0.0632(7) Uani 1 1 d . . . . .
H80A H -0.2541 0.2612 0.2780 0.095 Uiso 1 1 calc R U . . .
H80B H -0.2523 0.1295 0.3026 0.095 Uiso 1 1 calc R U . . .
H80C H -0.3228 0.1861 0.2462 0.095 Uiso 1 1 calc R U . . .
C79 C 0.3064(2) 0.8118(2) 0.23388(12) 0.0764(8) Uani 1 1 d . . . . .
H79A H 0.3382 0.7447 0.2212 0.115 Uiso 1 1 calc R U . . .
H79B H 0.3040 0.8753 0.2007 0.115 Uiso 1 1 calc R U . . .
H79C H 0.2254 0.8008 0.2512 0.115 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
C1 C33 1.515(3) . ?
C1 C5 1.520(3) . ?
C1 C2 1.529(3) . ?
C1 C30 1.532(3) . ?
C4 C5 1.353(3) . ?
C4 C3 1.490(3) . ?
C4 C18 1.491(3) . ?
C5 C24 1.485(3) . ?
C3 C2 1.349(3) . ?
C3 C12 1.483(3) . ?
C2 C6 1.481(3) . ?
N7 C33 1.409(3) . ?
N7 N8 1.451(2) . ?
N7 C80 1.470(3) . ?
N8 C30 1.375(3) . ?
N8 C34 1.430(3) . ?
C33 C102 1.325(3) . ?
C30 O2 1.214(2) . ?
C34 C35 1.385(3) . ?
C34 C39 1.387(3) . ?
C24 C25 1.382(3) . ?
C24 C29 1.387(3) . ?
C6 C7 1.380(3) . ?
C6 C11 1.386(3) . ?
C18 C23 1.384(3) . ?
C18 C19 1.392(3) . ?
C12 C17 1.391(3) . ?
C12 C13 1.391(3) . ?
C35 C36 1.384(3) . ?
C35 H35 0.9300 . ?
C39 C38 1.382(3) . ?
C39 H39 0.9300 . ?
C17 C16 1.388(4) . ?
C17 H17 0.9300 . ?
C29 C28 1.390(4) . ?
C29 H29 0.9300 . ?
C13 C14 1.400(3) . ?
C13 H13 0.9300 . ?
C19 C20 1.389(3) . ?
C19 H19 0.9300 . ?
C25 C26 1.375(4) . ?
C25 H25 0.9300 . ?
C11 C10 1.372(4) . ?
C11 H11 0.9300 . ?
C23 C22 1.387(3) . ?
C23 H23 0.9300 . ?
C7 C8 1.389(4) . ?
C7 H7 0.9300 . ?
C38 C37 1.376(4) . ?
C38 H38 0.9300 . ?
C9 C10 1.364(4) . ?
C9 C8 1.366(4) . ?
C9 H9 0.9300 . ?
C20 C21 1.371(4) . ?
C20 H20 0.9300 . ?
C14 C15 1.367(4) . ?
C14 H14 0.9300 . ?
C8 H8 0.9300 . ?
C37 C36 1.373(4) . ?
C37 H37 0.9300 . ?
C22 C21 1.382(4) . ?
C22 H22 0.9300 . ?
C15 C16 1.365(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C36 H36 0.9300 . ?
C28 C27 1.366(4) . ?
C28 H28 0.9300 . ?
C27 C26 1.356(4) . ?
C27 H27 0.9300 . ?
C21 H21 0.9300 . ?
C10 H10 0.9300 . ?
C26 H26 0.9300 . ?
C102 H10A 0.9300 . ?
C102 H10B 0.9300 . ?
O4 C72 1.220(2) . ?
C101 C69 1.317(3) . ?
C101 H10C 0.9300 . ?
C101 H10D 0.9300 . ?
N3 C72 1.364(2) . ?
N3 C73 1.430(3) . ?
N3 N6 1.441(2) . ?
N6 C69 1.429(3) . ?
N6 C79 1.473(3) . ?
C57 C62 1.386(3) . ?
C57 C58 1.390(3) . ?
C57 C43 1.485(3) . ?
C44 C43 1.350(3) . ?
C44 C63 1.478(3) . ?
C44 C40 1.527(3) . ?
C42 C41 1.355(3) . ?
C42 C43 1.485(3) . ?
C42 C51 1.490(3) . ?
C51 C56 1.382(3) . ?
C51 C52 1.391(3) . ?
C40 C69 1.511(3) . ?
C40 C41 1.530(3) . ?
C40 C72 1.531(3) . ?
C63 C68 1.387(3) . ?
C63 C64 1.389(3) . ?
C41 C45 1.483(3) . ?
C64 C65 1.384(3) . ?
C64 H64 0.9300 . ?
C58 C59 1.382(3) . ?
C58 H58 0.9300 . ?
C73 C74 1.389(3) . ?
C73 C78 1.390(3) . ?
C56 C55 1.384(3) . ?
C56 H56 0.9300 . ?
C62 C61 1.386(3) . ?
C62 H62 0.9300 . ?
C78 C77 1.380(3) . ?
C78 H78 0.9300 . ?
C45 C50 1.384(3) . ?
C45 C46 1.396(3) . ?
C61 C60 1.378(3) . ?
C61 H61 0.9300 . ?
C74 C75 1.377(3) . ?
C74 H74 0.9300 . ?
C50 C49 1.378(3) . ?
C50 H50 0.9300 . ?
C65 C66 1.374(3) . ?
C65 H65 0.9300 . ?
C66 C67 1.363(3) . ?
C66 H66 0.9300 . ?
C55 C54 1.376(3) . ?
C55 H55 0.9300 . ?
C59 C60 1.371(4) . ?
C59 H59 0.9300 . ?
C68 C67 1.382(3) . ?
C68 H68 0.9300 . ?
C60 H60 0.9300 . ?
C52 C53 1.380(3) . ?
C52 H52 0.9300 . ?
C77 C76 1.377(3) . ?
C77 H77 0.9300 . ?
C76 C75 1.374(3) . ?
C76 H76 0.9300 . ?
C75 H75 0.9300 . ?
C54 C53 1.377(4) . ?
C54 H54 0.9300 . ?
C46 C47 1.383(3) . ?
C46 H46 0.9300 . ?
C67 H67 0.9300 . ?
C49 C48 1.360(4) . ?
C49 H49 0.9300 . ?
C48 C47 1.364(4) . ?
C48 H48 0.9300 . ?
C53 H53 0.9300 . ?
C47 H47 0.9300 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 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
C33 C1 C5 117.84(16) . . ?
C33 C1 C2 112.81(17) . . ?
C5 C1 C2 103.07(16) . . ?
C33 C1 C30 102.65(16) . . ?
C5 C1 C30 110.04(17) . . ?
C2 C1 C30 110.54(15) . . ?
C5 C4 C3 109.49(18) . . ?
C5 C4 C18 124.3(2) . . ?
C3 C4 C18 126.04(19) . . ?
C4 C5 C24 128.11(19) . . ?
C4 C5 C1 109.01(18) . . ?
C24 C5 C1 121.54(17) . . ?
C2 C3 C12 125.2(2) . . ?
C2 C3 C4 109.35(18) . . ?
C12 C3 C4 125.43(19) . . ?
C3 C2 C6 130.31(19) . . ?
C3 C2 C1 109.03(18) . . ?
C6 C2 C1 120.26(18) . . ?
C33 N7 N8 106.22(15) . . ?
C33 N7 C80 116.13(17) . . ?
N8 N7 C80 112.56(16) . . ?
C30 N8 C34 122.12(16) . . ?
C30 N8 N7 111.39(15) . . ?
C34 N8 N7 117.97(16) . . ?
C102 C33 N7 126.0(2) . . ?
C102 C33 C1 125.6(2) . . ?
N7 C33 C1 108.40(16) . . ?
O2 C30 N8 125.41(19) . . ?
O2 C30 C1 127.04(18) . . ?
N8 C30 C1 107.50(17) . . ?
C35 C34 C39 120.4(2) . . ?
C35 C34 N8 118.5(2) . . ?
C39 C34 N8 121.1(2) . . ?
C25 C24 C29 117.5(2) . . ?
C25 C24 C5 118.98(19) . . ?
C29 C24 C5 123.5(2) . . ?
C7 C6 C11 117.5(2) . . ?
C7 C6 C2 120.5(2) . . ?
C11 C6 C2 121.9(2) . . ?
C23 C18 C19 118.6(2) . . ?
C23 C18 C4 120.7(2) . . ?
C19 C18 C4 120.6(2) . . ?
C17 C12 C13 118.4(2) . . ?
C17 C12 C3 121.3(2) . . ?
C13 C12 C3 120.27(19) . . ?
C36 C35 C34 119.1(2) . . ?
C36 C35 H35 120.5 . . ?
C34 C35 H35 120.5 . . ?
C38 C39 C34 119.4(2) . . ?
C38 C39 H39 120.3 . . ?
C34 C39 H39 120.3 . . ?
C16 C17 C12 120.5(2) . . ?
C16 C17 H17 119.8 . . ?
C12 C17 H17 119.8 . . ?
C24 C29 C28 120.4(2) . . ?
C24 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C12 C13 C14 120.2(2) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C20 C19 C18 120.2(2) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C26 C25 C24 121.4(2) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C10 C11 C6 121.0(3) . . ?
C10 C11 H11 119.5 . . ?
C6 C11 H11 119.5 . . ?
C18 C23 C22 121.0(2) . . ?
C18 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C6 C7 C8 120.9(3) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C37 C38 C39 120.3(3) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C10 C9 C8 118.8(3) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C21 C20 C19 120.7(2) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C9 C8 C7 120.6(3) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C36 C37 C38 120.0(2) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C21 C22 C23 119.9(3) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.7(3) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C37 C36 C35 120.7(3) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C27 C28 C29 120.4(2) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C26 C27 C28 119.6(3) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C20 C21 C22 119.6(3) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C9 C10 C11 121.3(3) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C27 C26 C25 120.6(3) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C33 C102 H10A 120.0 . . ?
C33 C102 H10B 120.0 . . ?
H10A C102 H10B 120.0 . . ?
C69 C101 H10C 120.0 . . ?
C69 C101 H10D 120.0 . . ?
H10C C101 H10D 120.0 . . ?
C72 N3 C73 125.94(17) . . ?
C72 N3 N6 113.20(16) . . ?
C73 N3 N6 117.79(15) . . ?
C69 N6 N3 106.20(15) . . ?
C69 N6 C79 114.73(18) . . ?
N3 N6 C79 111.86(18) . . ?
C62 C57 C58 118.28(19) . . ?
C62 C57 C43 120.57(18) . . ?
C58 C57 C43 121.15(18) . . ?
C43 C44 C63 129.42(18) . . ?
C43 C44 C40 108.93(17) . . ?
C63 C44 C40 121.36(17) . . ?
C41 C42 C43 109.70(18) . . ?
C41 C42 C51 127.11(18) . . ?
C43 C42 C51 123.08(17) . . ?
C56 C51 C52 118.42(19) . . ?
C56 C51 C42 120.31(18) . . ?
C52 C51 C42 121.26(19) . . ?
C69 C40 C44 113.58(17) . . ?
C69 C40 C41 116.60(17) . . ?
C44 C40 C41 103.19(15) . . ?
C69 C40 C72 103.12(16) . . ?
C44 C40 C72 112.64(16) . . ?
C41 C40 C72 107.89(16) . . ?
C68 C63 C64 117.0(2) . . ?
C68 C63 C44 121.96(19) . . ?
C64 C63 C44 120.99(18) . . ?
C42 C41 C45 129.26(19) . . ?
C42 C41 C40 108.53(17) . . ?
C45 C41 C40 121.57(17) . . ?
C65 C64 C63 121.3(2) . . ?
C65 C64 H64 119.3 . . ?
C63 C64 H64 119.3 . . ?
O4 C72 N3 125.7(2) . . ?
O4 C72 C40 126.58(19) . . ?
N3 C72 C40 107.67(17) . . ?
C101 C69 N6 124.4(2) . . ?
C101 C69 C40 126.26(19) . . ?
N6 C69 C40 109.37(17) . . ?
C59 C58 C57 120.9(2) . . ?
C59 C58 H58 119.5 . . ?
C57 C58 H58 119.5 . . ?
C44 C43 C57 127.07(18) . . ?
C44 C43 C42 109.62(17) . . ?
C57 C43 C42 123.31(17) . . ?
C74 C73 C78 120.2(2) . . ?
C74 C73 N3 120.05(18) . . ?
C78 C73 N3 119.79(19) . . ?
C51 C56 C55 121.0(2) . . ?
C51 C56 H56 119.5 . . ?
C55 C56 H56 119.5 . . ?
C61 C62 C57 120.7(2) . . ?
C61 C62 H62 119.7 . . ?
C57 C62 H62 119.7 . . ?
C77 C78 C73 119.4(2) . . ?
C77 C78 H78 120.3 . . ?
C73 C78 H78 120.3 . . ?
C50 C45 C46 117.2(2) . . ?
C50 C45 C41 120.6(2) . . ?
C46 C45 C41 122.2(2) . . ?
C60 C61 C62 120.1(2) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C75 C74 C73 119.1(2) . . ?
C75 C74 H74 120.5 . . ?
C73 C74 H74 120.5 . . ?
C49 C50 C45 121.2(2) . . ?
C49 C50 H50 119.4 . . ?
C45 C50 H50 119.4 . . ?
C66 C65 C64 120.2(2) . . ?
C66 C65 H65 119.9 . . ?
C64 C65 H65 119.9 . . ?
C67 C66 C65 119.6(2) . . ?
C67 C66 H66 120.2 . . ?
C65 C66 H66 120.2 . . ?
C54 C55 C56 120.2(2) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C60 C59 C58 120.1(2) . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C67 C68 C63 121.7(2) . . ?
C67 C68 H68 119.2 . . ?
C63 C68 H68 119.2 . . ?
C59 C60 C61 119.9(2) . . ?
C59 C60 H60 120.0 . . ?
C61 C60 H60 120.0 . . ?
C53 C52 C51 120.3(2) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C76 C77 C78 120.8(2) . . ?
C76 C77 H77 119.6 . . ?
C78 C77 H77 119.6 . . ?
C75 C76 C77 119.3(2) . . ?
C75 C76 H76 120.3 . . ?
C77 C76 H76 120.3 . . ?
C76 C75 C74 121.3(2) . . ?
C76 C75 H75 119.3 . . ?
C74 C75 H75 119.3 . . ?
C55 C54 C53 119.3(2) . . ?
C55 C54 H54 120.4 . . ?
C53 C54 H54 120.4 . . ?
C47 C46 C45 120.9(3) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C66 C67 C68 120.2(2) . . ?
C66 C67 H67 119.9 . . ?
C68 C67 H67 119.9 . . ?
C48 C49 C50 120.8(3) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
C49 C48 C47 119.6(3) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C54 C53 C52 120.8(2) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
C48 C47 C46 120.4(3) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
N7 C80 H80A 109.5 . . ?
N7 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
N7 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N6 C79 H79A 109.5 . . ?
N6 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
N6 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?

_refine_diff_density_max         0.165
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.046



####################################################################### 
# 
# 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_BS_132_Pure1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2079413'
loop_
_audit_author_name
_audit_author_address
'Bipul Sarma'
;Tezpur University
India
;
_audit_update_record             
;
2021-04-22 deposited with the CCDC.	2021-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H28 N2 O'
_chemical_formula_weight         528.62

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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   10.6306(8)
_cell_length_b                   15.1263(11)
_cell_length_c                   17.9884(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2892.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4292
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      18.00

_exptl_crystal_description       blocks
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_F_000             1112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.073
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68291
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_av_R_equivalents  0.1281
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.225
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_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             5081
_reflns_number_gt                3622
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.770
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0658P)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_abs_structure_details 
;
 Flack x determined using 1291 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.5(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5081
_refine_ls_number_parameters     371
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_ref         0.1312
_refine_ls_wR_factor_gt          0.1127
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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 0.5336(3) 0.70778(18) 0.25232(15) 0.0549(7) Uani 1 1 d . . . . .
N2 N 0.7687(3) 0.78507(19) 0.13260(18) 0.0481(8) Uani 1 1 d . . . . .
N1 N 0.6432(3) 0.7635(2) 0.15146(16) 0.0459(8) Uani 1 1 d . . . . .
C7 C 0.6310(4) 0.7309(2) 0.2228(2) 0.0417(9) Uani 1 1 d . . . . .
C19 C 0.9273(3) 0.5966(2) 0.4038(2) 0.0419(9) Uani 1 1 d . . . . .
C18 C 0.8603(3) 0.6619(2) 0.3564(2) 0.0397(9) Uani 1 1 d . . . . .
C12 C 0.7875(3) 0.5587(2) 0.2518(2) 0.0421(9) Uani 1 1 d . . . . .
C11 C 0.8094(4) 0.6456(2) 0.2886(2) 0.0414(9) Uani 1 1 d . . . . .
C26 C 0.8893(3) 0.7974(2) 0.4450(2) 0.0404(9) Uani 1 1 d . . . . .
C25 C 0.8455(3) 0.7567(2) 0.37479(19) 0.0387(8) Uani 1 1 d . . . . .
C33 C 0.7590(3) 0.8942(2) 0.3091(2) 0.0432(9) Uani 1 1 d . . . . .
C32 C 0.7852(3) 0.7988(2) 0.3179(2) 0.0403(9) Uani 1 1 d . . . . .
C1 C 0.5435(4) 0.7921(3) 0.1038(2) 0.0472(10) Uani 1 1 d . . . . .
C8 C 0.7643(3) 0.7322(2) 0.2553(2) 0.0407(9) Uani 1 1 d . . . . .
C9 C 0.8392(4) 0.7648(2) 0.1882(2) 0.0446(9) Uani 1 1 d . . . . .
C31 C 0.8063(4) 0.8422(3) 0.4909(2) 0.0523(11) Uani 1 1 d . . . . .
H31 H 0.722969 0.849335 0.476251 0.063 Uiso 1 1 calc R U . . .
C17 C 0.7408(4) 0.4876(2) 0.2928(2) 0.0538(11) Uani 1 1 d . . . . .
H17 H 0.724009 0.494724 0.343208 0.065 Uiso 1 1 calc R U . . .
C38 C 0.6430(4) 0.9251(3) 0.2829(2) 0.0551(11) Uani 1 1 d . . . . .
H38 H 0.578833 0.885180 0.272473 0.066 Uiso 1 1 calc R U . . .
C13 C 0.8098(4) 0.5458(3) 0.1770(2) 0.0505(10) Uani 1 1 d . . . . .
H13 H 0.838894 0.592669 0.148344 0.061 Uiso 1 1 calc R U . . .
C27 C 1.0145(4) 0.7898(3) 0.4673(2) 0.0524(11) Uani 1 1 d . . . . .
H27 H 1.072067 0.761501 0.436513 0.063 Uiso 1 1 calc R U . . .
C16 C 0.7193(4) 0.4063(3) 0.2594(3) 0.0621(12) Uani 1 1 d . . . . .
H16 H 0.688370 0.359420 0.287415 0.075 Uiso 1 1 calc R U . . .
C37 C 0.6231(5) 1.0143(3) 0.2726(3) 0.0673(14) Uani 1 1 d . . . . .
H37 H 0.545508 1.033860 0.255351 0.081 Uiso 1 1 calc R U . . .
C20 C 1.0152(4) 0.5405(3) 0.3721(3) 0.0551(11) Uani 1 1 d . . . . .
H20 H 1.030349 0.543368 0.321279 0.066 Uiso 1 1 calc R U . . .
C14 C 0.7900(4) 0.4648(3) 0.1440(3) 0.0634(12) Uani 1 1 d . . . . .
H14 H 0.807860 0.457164 0.093760 0.076 Uiso 1 1 calc R U . . .
C34 C 0.8522(4) 0.9561(3) 0.3252(2) 0.0571(11) Uani 1 1 d . . . . .
H34 H 0.929948 0.937220 0.342875 0.068 Uiso 1 1 calc R U . . .
C28 C 1.0538(4) 0.8238(3) 0.5346(2) 0.0630(13) Uani 1 1 d . . . . .
H28 H 1.137413 0.817628 0.548989 0.076 Uiso 1 1 calc R U . . .
C24 C 0.9076(4) 0.5911(3) 0.4808(2) 0.0562(11) Uani 1 1 d . . . . .
H24 H 0.849428 0.628192 0.503606 0.067 Uiso 1 1 calc R U . . .
C6 C 0.4370(4) 0.7408(3) 0.0961(2) 0.0606(12) Uani 1 1 d . . . . .
H6 H 0.432155 0.685982 0.119392 0.073 Uiso 1 1 calc R U . . .
C10 C 0.9774(4) 0.7779(3) 0.1874(3) 0.0623(12) Uani 1 1 d . . . . .
H10A H 1.005597 0.784720 0.137016 0.093 Uiso 1 1 calc R U . . .
H10B H 1.017870 0.727551 0.209344 0.093 Uiso 1 1 calc R U . . .
H10C H 0.998262 0.830027 0.215276 0.093 Uiso 1 1 calc R U . . .
C30 C 0.8464(5) 0.8766(3) 0.5588(3) 0.0660(12) Uani 1 1 d . . . . .
H30 H 0.789793 0.906118 0.589315 0.079 Uiso 1 1 calc R U . . .
C15 C 0.7438(4) 0.3952(3) 0.1851(3) 0.0654(13) Uani 1 1 d . . . . .
H15 H 0.729149 0.340780 0.162574 0.078 Uiso 1 1 calc R U . . .
C2 C 0.5514(5) 0.8726(3) 0.0681(3) 0.0710(14) Uani 1 1 d . . . . .
H2 H 0.623187 0.907261 0.072942 0.085 Uiso 1 1 calc R U . . .
C29 C 0.9702(5) 0.8668(3) 0.5807(2) 0.0667(13) Uani 1 1 d . . . . .
H29 H 0.996867 0.889101 0.626278 0.080 Uiso 1 1 calc R U . . .
C21 C 1.0811(5) 0.4800(3) 0.4154(3) 0.0704(14) Uani 1 1 d . . . . .
H21 H 1.138921 0.442116 0.393288 0.085 Uiso 1 1 calc R U . . .
C36 C 0.7158(5) 1.0745(3) 0.2874(3) 0.0686(13) Uani 1 1 d . . . . .
H36 H 0.702107 1.134357 0.278704 0.082 Uiso 1 1 calc R U . . .
C35 C 0.8299(5) 1.0459(3) 0.3152(3) 0.0705(13) Uani 1 1 d . . . . .
H35 H 0.891897 1.086797 0.327298 0.085 Uiso 1 1 calc R U . . .
C22 C 1.0611(5) 0.4763(3) 0.4906(4) 0.0799(16) Uani 1 1 d . . . . .
H22 H 1.106585 0.436609 0.519516 0.096 Uiso 1 1 calc R U . . .
C23 C 0.9744(5) 0.5306(3) 0.5231(3) 0.0737(14) Uani 1 1 d . . . . .
H23 H 0.960119 0.526959 0.573965 0.088 Uiso 1 1 calc R U . . .
C5 C 0.3378(5) 0.7711(4) 0.0536(3) 0.0753(14) Uani 1 1 d . . . . .
H5 H 0.265607 0.736821 0.048767 0.090 Uiso 1 1 calc R U . . .
C4 C 0.3452(6) 0.8513(4) 0.0185(3) 0.0819(16) Uani 1 1 d . . . . .
H4 H 0.278004 0.871686 -0.009863 0.098 Uiso 1 1 calc R U . . .
C3 C 0.4516(6) 0.9014(4) 0.0252(3) 0.0880(17) Uani 1 1 d . . . . .
H3 H 0.457025 0.955349 0.000599 0.106 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 C7 1.215(4) . ?
N2 C9 1.288(5) . ?
N2 N1 1.414(5) . ?
N1 C7 1.381(5) . ?
N1 C1 1.430(5) . ?
C7 C8 1.534(5) . ?
C19 C20 1.385(5) . ?
C19 C24 1.404(5) . ?
C19 C18 1.486(5) . ?
C18 C11 1.356(5) . ?
C18 C25 1.482(5) . ?
C12 C13 1.380(5) . ?
C12 C17 1.396(5) . ?
C12 C11 1.490(5) . ?
C11 C8 1.518(5) . ?
C26 C31 1.384(5) . ?
C26 C27 1.395(5) . ?
C26 C25 1.481(5) . ?
C25 C32 1.365(5) . ?
C33 C34 1.395(5) . ?
C33 C38 1.401(5) . ?
C33 C32 1.478(5) . ?
C32 C8 1.526(5) . ?
C1 C6 1.380(6) . ?
C1 C2 1.379(6) . ?
C8 C9 1.527(5) . ?
C9 C10 1.483(5) . ?
C31 C30 1.394(6) . ?
C31 H31 0.9300 . ?
C17 C16 1.387(6) . ?
C17 H17 0.9300 . ?
C38 C37 1.378(6) . ?
C38 H38 0.9300 . ?
C13 C14 1.377(5) . ?
C13 H13 0.9300 . ?
C27 C28 1.380(5) . ?
C27 H27 0.9300 . ?
C16 C15 1.373(6) . ?
C16 H16 0.9300 . ?
C37 C36 1.368(7) . ?
C37 H37 0.9300 . ?
C20 C21 1.391(6) . ?
C20 H20 0.9300 . ?
C14 C15 1.378(6) . ?
C14 H14 0.9300 . ?
C34 C35 1.390(6) . ?
C34 H34 0.9300 . ?
C28 C29 1.380(6) . ?
C28 H28 0.9300 . ?
C24 C23 1.385(6) . ?
C24 H24 0.9300 . ?
C6 C5 1.381(6) . ?
C6 H6 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C30 C29 1.381(7) . ?
C30 H30 0.9300 . ?
C15 H15 0.9300 . ?
C2 C3 1.382(7) . ?
C2 H2 0.9300 . ?
C29 H29 0.9300 . ?
C21 C22 1.370(7) . ?
C21 H21 0.9300 . ?
C36 C35 1.382(7) . ?
C36 H36 0.9300 . ?
C35 H35 0.9300 . ?
C22 C23 1.367(7) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C5 C4 1.371(7) . ?
C5 H5 0.9300 . ?
C4 C3 1.367(8) . ?
C4 H4 0.9300 . ?
C3 H3 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
C9 N2 N1 107.9(3) . . ?
C7 N1 N2 113.2(3) . . ?
C7 N1 C1 126.5(3) . . ?
N2 N1 C1 119.1(3) . . ?
O1 C7 N1 126.1(3) . . ?
O1 C7 C8 128.6(3) . . ?
N1 C7 C8 105.2(3) . . ?
C20 C19 C24 118.1(4) . . ?
C20 C19 C18 119.6(4) . . ?
C24 C19 C18 122.3(3) . . ?
C11 C18 C25 109.5(3) . . ?
C11 C18 C19 125.9(3) . . ?
C25 C18 C19 124.5(3) . . ?
C13 C12 C17 117.8(4) . . ?
C13 C12 C11 122.1(3) . . ?
C17 C12 C11 120.0(4) . . ?
C18 C11 C12 128.5(3) . . ?
C18 C11 C8 108.9(3) . . ?
C12 C11 C8 122.4(3) . . ?
C31 C26 C27 118.5(4) . . ?
C31 C26 C25 120.7(3) . . ?
C27 C26 C25 120.7(3) . . ?
C32 C25 C26 126.5(3) . . ?
C32 C25 C18 109.5(3) . . ?
C26 C25 C18 124.1(3) . . ?
C34 C33 C38 118.1(4) . . ?
C34 C33 C32 120.0(3) . . ?
C38 C33 C32 121.9(3) . . ?
C25 C32 C33 128.6(3) . . ?
C25 C32 C8 108.3(3) . . ?
C33 C32 C8 122.5(3) . . ?
C6 C1 C2 120.0(4) . . ?
C6 C1 N1 119.9(4) . . ?
C2 C1 N1 120.0(4) . . ?
C11 C8 C32 103.4(3) . . ?
C11 C8 C9 115.2(3) . . ?
C32 C8 C9 107.1(3) . . ?
C11 C8 C7 115.5(3) . . ?
C32 C8 C7 115.1(3) . . ?
C9 C8 C7 100.6(3) . . ?
N2 C9 C10 122.5(4) . . ?
N2 C9 C8 112.8(3) . . ?
C10 C9 C8 124.6(3) . . ?
C26 C31 C30 120.6(4) . . ?
C26 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C16 C17 C12 120.9(4) . . ?
C16 C17 H17 119.6 . . ?
C12 C17 H17 119.6 . . ?
C37 C38 C33 120.5(4) . . ?
C37 C38 H38 119.8 . . ?
C33 C38 H38 119.8 . . ?
C14 C13 C12 121.4(4) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C28 C27 C26 120.7(4) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C15 C16 C17 120.0(4) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C36 C37 C38 121.0(4) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C19 C20 C21 120.9(4) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C13 C14 C15 120.2(4) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C33 C34 C35 120.5(4) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C27 C28 C29 120.5(4) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C23 C24 C19 120.3(4) . . ?
C23 C24 H24 119.9 . . ?
C19 C24 H24 119.9 . . ?
C1 C6 C5 119.7(4) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C29 C30 C31 120.2(4) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C16 C15 C14 119.8(4) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C1 C2 C3 119.4(5) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C28 C29 C30 119.5(4) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C22 C21 C20 120.1(4) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C37 C36 C35 119.6(4) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C36 C35 C34 120.2(4) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C21 C22 C23 120.1(4) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C24 120.6(5) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C4 C5 C6 120.3(5) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C3 C4 C5 119.8(5) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C3 C2 120.7(5) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?

_refine_diff_density_max         0.139
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.044



