# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_TA
_database_code_depnum_ccdc_archive 'CCDC 2378737'
loop_
_audit_author_name
_audit_author_address
'Madan Ambhore'
;Yeshwant Mahavidyalaya, Nanded
India
;
_audit_update_record             
;
2024-12-13 deposited with the CCDC.	2024-12-17 downloaded from the CCDC.
;
_audit_creation_date             2024-12-10
# end Validation Reply Form
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H26 N2 O2'
_chemical_formula_sum            'C29 H26 N2 O2'
_chemical_formula_weight         434.52
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_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.
;
_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'
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                   11.2750(12)
_cell_length_b                   13.8596(14)
_cell_length_c                   29.694(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4640.3(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.64
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4519
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2442
_diffrn_reflns_av_unetI/netI     0.0787
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            105860
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        22.496
_diffrn_reflns_theta_max         22.496
_diffrn_reflns_theta_min         1.932
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.769
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4456
_reflns_number_total             6052
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Flack x determined using 1553 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.5(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         6052
_refine_ls_number_restraints     207
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0661
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0555P)²+6.0934P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1539
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C22-C23 = C23-C24 = C24-C25 = C25-C26 = C26-C27 = C27-C22
 1.39 with sigma of 0.02
 C22-C23 \\sim C23-C24 \\sim C24-C25 \\sim C25-C26 \\sim C26-C27 \\sim C27-C22
 with sigma of 0.02
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(C22) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C53) \\sim Ueq: with sigma of
0.003 and sigma for terminal atoms of 0.006
4.a Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C01S(H01A,H01B)
4.b Aromatic/amide H refined with riding coordinates:
 C37(H37), C41(H41), C38(H38), C42(H42), C21(H21), C27(H27), C44(H44),
 C45(H45), C2(H2), C7(H7), C39(H39), C11(H11), C20(H20), C53(H53), C54(H54),
 C26(H26), C4(H4), C56(H56), C35(H35), C5(H5), C17(H17), C47(H47), C34(H34),
 C15(H15), C57(H57), C1(H1), C13(H13), C51(H51), C12(H12), C23(H23), C24(H24),
 C50(H50), C49(H49), C18(H18), C55(H55), C14(H14), C48(H48), C19(H19)
4.c X=CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2A,H2B)
4.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.8718(5) 0.2436(4) 0.47286(18) 0.0268(14) Uani 1 1 d . U . . .
O2 O 0.8083(5) 0.3647(4) 0.42898(17) 0.0268(14) Uani 1 1 d . U . . .
O4 O 0.8110(5) 0.8158(4) 0.56920(19) 0.0308(16) Uani 1 1 d . U . . .
O3 O 0.8732(5) 0.6925(4) 0.52624(19) 0.0310(15) Uani 1 1 d . U . . .
N005 N 0.2458(5) 0.1311(4) 0.2874(2) 0.0197(15) Uani 1 1 d . U . . .
N006 N 0.2479(5) 0.5843(5) 0.7130(2) 0.0212(15) Uani 1 1 d . U . . .
N1 N 0.6612(7) -0.1830(5) 0.4642(3) 0.037(2) Uani 1 1 d . U . . .
H1A H 0.596946 -0.204353 0.476175 0.045 Uiso 1 1 calc R U . . .
H1B H 0.717751 -0.222194 0.457656 0.045 Uiso 1 1 calc R U . . .
C40 C 0.5288(7) 0.2247(6) 0.3705(3) 0.0187(19) Uani 1 1 d . U . . .
C10 C 0.1279(7) 0.6133(5) 0.7042(3) 0.0181(18) Uani 1 1 d . U . . .
C22 C 0.7002(7) 0.5630(6) 0.5639(2) 0.0180(18) Uani 1 1 d D U . . .
N2 N 0.6532(6) 0.2661(5) 0.5400(2) 0.0349(19) Uani 1 1 d . U . . .
H2A H 0.586705 0.245434 0.529613 0.042 Uiso 1 1 calc R U . . .
H2B H 0.708309 0.225901 0.546970 0.042 Uiso 1 1 calc R U . . .
C37 C 0.5851(7) -0.0190(6) 0.4655(3) 0.021(2) Uani 1 1 d . U . . .
H37 H 0.515544 -0.040383 0.479066 0.025 Uiso 1 1 calc R U . . .
C36 C 0.6738(7) -0.0853(6) 0.4555(3) 0.0211(19) Uani 1 1 d . U . . .
C41 C 0.5272(7) 0.1325(6) 0.3514(3) 0.021(2) Uani 1 1 d . U . . .
H41 H 0.589577 0.090430 0.357151 0.025 Uiso 1 1 calc R U . . .
C38 C 0.5979(7) 0.0780(6) 0.4557(2) 0.0187(18) Uani 1 1 d . U . . .
H38 H 0.536408 0.120263 0.462602 0.022 Uiso 1 1 calc R U . . .
C16 C 0.2778(7) 0.5407(6) 0.7546(3) 0.0172(18) Uani 1 1 d . U . . .
C31 C 0.8037(8) 0.2735(6) 0.4442(3) 0.0188(19) Uani 1 1 d . U . . .
C3 C 0.3410(7) 0.6151(6) 0.6839(2) 0.0168(18) Uani 1 1 d . U . . .
C42 C 0.4345(7) 0.1024(5) 0.3240(2) 0.0167(18) Uani 1 1 d . U . . .
H42 H 0.435737 0.041213 0.311195 0.020 Uiso 1 1 calc R U . . .
C32 C 0.7057(7) 0.2175(5) 0.4238(2) 0.0162(17) Uani 1 1 d . U . . .
C21 C 0.3740(7) 0.5761(6) 0.7792(3) 0.0204(18) Uani 1 1 d . U . . .
H21 H 0.418814 0.626699 0.767695 0.025 Uiso 1 1 calc R U . . .
C8 C 0.7061(8) 0.6675(6) 0.5751(3) 0.0225(19) Uani 1 1 d . U . . .
C27 C 0.7888(7) 0.4967(6) 0.5736(3) 0.021(2) Uani 1 1 d D U . . .
H27 H 0.859687 0.518798 0.585814 0.025 Uiso 1 1 calc R U . . .
C44 C 0.3393(7) 0.2556(6) 0.3347(3) 0.0199(18) Uani 1 1 d . U . . .
H44 H 0.276000 0.297150 0.329447 0.024 Uiso 1 1 calc R U . . .
C43 C 0.3399(7) 0.1640(6) 0.3159(3) 0.0182(19) Uani 1 1 d . U . . .
C45 C 0.4327(7) 0.2844(6) 0.3611(3) 0.0218(19) Uani 1 1 d . U . . .
H45 H 0.431672 0.346267 0.373201 0.026 Uiso 1 1 calc R U . . .
C2 C 0.3408(7) 0.7070(6) 0.6654(3) 0.0201(19) Uani 1 1 d . U . . .
H2 H 0.277647 0.748441 0.670855 0.024 Uiso 1 1 calc R U . . .
C46 C 0.2786(7) 0.0867(5) 0.2454(3) 0.0194(18) Uani 1 1 d . U . . .
C33 C 0.6997(7) 0.1138(6) 0.4359(3) 0.0164(18) Uani 1 1 d . U . . .
C7 C 0.6279(7) 0.7146(6) 0.6011(2) 0.0184(18) Uani 1 1 d . U . . .
H7 H 0.636207 0.781310 0.601704 0.022 Uiso 1 1 calc R U . . .
C39 C 0.6268(7) 0.2632(6) 0.3977(3) 0.0224(19) Uani 1 1 d . U . . .
H39 H 0.635310 0.329858 0.396721 0.027 Uiso 1 1 calc R U . . .
C11 C 0.0473(7) 0.6264(6) 0.7390(3) 0.027(2) Uani 1 1 d . U . . .
H11 H 0.070444 0.615828 0.768618 0.032 Uiso 1 1 calc R U . . .
C9 C 0.8038(8) 0.7245(6) 0.5540(3) 0.0214(19) Uani 1 1 d . U . . .
C20 C 0.4032(8) 0.5367(6) 0.8206(3) 0.028(2) Uani 1 1 d . U . . .
H20 H 0.468125 0.560149 0.836498 0.033 Uiso 1 1 calc R U . . .
C53 C 0.0460(7) 0.1721(5) 0.2601(3) 0.0194(18) Uani 1 1 d . U . . .
H53 H 0.069824 0.161860 0.230476 0.023 Uiso 1 1 calc R U . . .
C54 C -0.0692(7) 0.2005(5) 0.2689(3) 0.026(2) Uani 1 1 d . U . . .
H54 H -0.122268 0.208249 0.245250 0.032 Uiso 1 1 calc R U . . .
C26 C 0.7755(7) 0.3993(6) 0.5658(3) 0.023(2) Uani 1 1 d D U . . .
H26 H 0.835342 0.356462 0.573781 0.027 Uiso 1 1 calc R U . . .
C4 C 0.4365(7) 0.5551(6) 0.6750(3) 0.0223(19) Uani 1 1 d . U . . .
H4 H 0.437893 0.493566 0.687510 0.027 Uiso 1 1 calc R U . . .
C56 C -0.0271(8) 0.2055(6) 0.3472(3) 0.032(2) Uani 1 1 d . U . . .
H56 H -0.051367 0.217123 0.376674 0.039 Uiso 1 1 calc R U . . .
C35 C 0.7792(7) -0.0493(6) 0.4357(3) 0.022(2) Uani 1 1 d . U . . .
H35 H 0.841090 -0.091171 0.428957 0.026 Uiso 1 1 calc R U . . .
C5 C 0.5291(7) 0.5842(5) 0.6481(3) 0.0171(18) Uani 1 1 d . U . . .
H5 H 0.592022 0.542266 0.642746 0.021 Uiso 1 1 calc R U . . .
C17 C 0.2125(8) 0.4651(6) 0.7726(3) 0.028(2) Uani 1 1 d . U . . .
H17 H 0.148738 0.440073 0.756484 0.033 Uiso 1 1 calc R U . . .
C47 C 0.3732(7) 0.1218(6) 0.2209(3) 0.0212(19) Uani 1 1 d . U . . .
H47 H 0.417921 0.172461 0.232382 0.025 Uiso 1 1 calc R U . . .
C25 C 0.6717(7) 0.3653(6) 0.5457(3) 0.023(2) Uani 1 1 d D U . . .
C34 C 0.7901(7) 0.0482(6) 0.4265(3) 0.0218(19) Uani 1 1 d . U . . .
H34 H 0.859874 0.070610 0.413479 0.026 Uiso 1 1 calc R U . . .
C6 C 0.5297(7) 0.6752(6) 0.6290(3) 0.0171(19) Uani 1 1 d . U . . .
C15 C 0.0907(7) 0.6274(6) 0.6604(3) 0.026(2) Uani 1 1 d . U . . .
H15 H 0.143397 0.617029 0.636812 0.032 Uiso 1 1 calc R U . . .
C57 C 0.0888(7) 0.1763(6) 0.3390(3) 0.025(2) Uani 1 1 d . U . . .
H57 H 0.141134 0.168656 0.362990 0.030 Uiso 1 1 calc R U . . .
C1 C 0.4349(7) 0.7371(6) 0.6387(3) 0.0213(19) Uani 1 1 d . U . . .
H1 H 0.435028 0.799420 0.627050 0.026 Uiso 1 1 calc R U . . .
C52 C 0.1273(7) 0.1584(5) 0.2952(3) 0.0180(18) Uani 1 1 d . U . . .
C13 C -0.1030(8) 0.6709(6) 0.6857(3) 0.034(2) Uani 1 1 d . U . . .
H13 H -0.179971 0.691007 0.679500 0.040 Uiso 1 1 calc R U . . .
C51 C 0.2142(8) 0.0102(6) 0.2287(3) 0.029(2) Uani 1 1 d . U . . .
H51 H 0.151511 -0.015754 0.245004 0.035 Uiso 1 1 calc R U . . .
C12 C -0.0676(7) 0.6552(6) 0.7296(3) 0.031(2) Uani 1 1 d . U . . .
H12 H -0.121326 0.663967 0.752971 0.037 Uiso 1 1 calc R U . . .
C23 C 0.5969(7) 0.5266(6) 0.5433(3) 0.025(2) Uani 1 1 d D U . . .
H23 H 0.536493 0.569003 0.535376 0.030 Uiso 1 1 calc R U . . .
C24 C 0.5833(7) 0.4298(6) 0.5346(3) 0.025(2) Uani 1 1 d D U . . .
H24 H 0.514002 0.407632 0.521079 0.030 Uiso 1 1 calc R U . . .
C50 C 0.2456(8) -0.0280(6) 0.1861(3) 0.038(2) Uani 1 1 d . U . . .
H50 H 0.201971 -0.079044 0.174375 0.046 Uiso 1 1 calc R U . . .
C49 C 0.3383(8) 0.0083(7) 0.1619(3) 0.039(2) Uani 1 1 d . U . . .
H49 H 0.357637 -0.017220 0.133914 0.047 Uiso 1 1 calc R U . . .
C18 C 0.2414(8) 0.4263(6) 0.8145(3) 0.035(2) Uani 1 1 d . U . . .
H18 H 0.196707 0.376040 0.826450 0.041 Uiso 1 1 calc R U . . .
C55 C -0.1065(8) 0.2174(6) 0.3126(3) 0.036(2) Uani 1 1 d . U . . .
H55 H -0.184023 0.236633 0.318350 0.043 Uiso 1 1 calc R U . . .
C14 C -0.0232(8) 0.6565(6) 0.6513(3) 0.031(2) Uani 1 1 d . U . . .
H14 H -0.046611 0.666606 0.621596 0.037 Uiso 1 1 calc R U . . .
C48 C 0.4024(8) 0.0832(7) 0.1799(3) 0.035(2) Uani 1 1 d . U . . .
H48 H 0.466496 0.108138 0.163997 0.042 Uiso 1 1 calc R U . . .
C30 C 0.8976(8) 0.4266(6) 0.4490(3) 0.032(2) Uani 1 1 d . U . . .
H30A H 0.976259 0.404600 0.440733 0.038 Uiso 1 1 calc R U . . .
H30B H 0.890983 0.425299 0.481585 0.038 Uiso 1 1 calc R U . . .
C19 C 0.3363(8) 0.4628(6) 0.8380(3) 0.034(2) Uani 1 1 d . U . . .
H19 H 0.355395 0.437211 0.866078 0.041 Uiso 1 1 calc R U . . .
C01S C 0.9013(8) 0.8762(6) 0.5496(3) 0.041(3) Uani 1 1 d . U . . .
H01A H 0.900385 0.870011 0.517046 0.049 Uiso 1 1 calc R U . . .
H01B H 0.978982 0.856900 0.560416 0.049 Uiso 1 1 calc R U . . .
C29 C 0.8773(11) 0.5268(6) 0.4319(3) 0.057(3) Uani 1 1 d . U . . .
H29A H 0.880259 0.526636 0.399544 0.086 Uiso 1 1 calc R U . . .
H29B H 0.937642 0.568847 0.443411 0.086 Uiso 1 1 calc R U . . .
H29C H 0.800830 0.549060 0.441592 0.086 Uiso 1 1 calc R U . . .
C28 C 0.8764(11) 0.9773(7) 0.5628(4) 0.061(4) Uani 1 1 d . U . . .
H28A H 0.803056 0.997751 0.549402 0.091 Uiso 1 1 calc R U . . .
H28B H 0.939569 1.018192 0.552463 0.091 Uiso 1 1 calc R U . . .
H28C H 0.870454 0.981509 0.594952 0.091 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 C31 1.220(9) . ?
O2 C31 1.343(9) . ?
O2 C30 1.450(10) . ?
O4 C9 1.346(9) . ?
O4 C01S 1.441(10) . ?
O3 C9 1.220(9) . ?
N005 C43 1.432(10) . ?
N005 C46 1.439(9) . ?
N005 C52 1.409(10) . ?
N006 C10 1.435(10) . ?
N006 C16 1.416(10) . ?
N006 C3 1.426(10) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N1 C36 1.385(9) . ?
C40 C41 1.398(10) . ?
C40 C45 1.391(11) . ?
C40 C39 1.470(11) . ?
C10 C11 1.387(11) . ?
C10 C15 1.381(11) . ?
C22 C8 1.487(11) . ?
C22 C27 1.387(10) . ?
C22 C23 1.410(9) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N2 C25 1.401(10) . ?
C37 H37 0.9300 . ?
C37 C36 1.390(11) . ?
C37 C38 1.384(10) . ?
C36 C35 1.416(11) . ?
C41 H41 0.9300 . ?
C41 C42 1.388(11) . ?
C38 H38 0.9300 . ?
C38 C33 1.381(11) . ?
C16 C21 1.397(11) . ?
C16 C17 1.387(11) . ?
C31 C32 1.479(11) . ?
C3 C2 1.386(10) . ?
C3 C4 1.386(11) . ?
C42 H42 0.9300 . ?
C42 C43 1.387(11) . ?
C32 C33 1.483(10) . ?
C32 C39 1.339(11) . ?
C21 H21 0.9300 . ?
C21 C20 1.384(11) . ?
C8 C7 1.341(11) . ?
C8 C9 1.492(12) . ?
C27 H27 0.9300 . ?
C27 C26 1.378(9) . ?
C44 H44 0.9300 . ?
C44 C43 1.386(10) . ?
C44 C45 1.372(11) . ?
C45 H45 0.9300 . ?
C2 H2 0.9300 . ?
C2 C1 1.389(11) . ?
C46 C47 1.380(11) . ?
C46 C51 1.377(11) . ?
C33 C34 1.394(11) . ?
C7 H7 0.9300 . ?
C7 C6 1.487(11) . ?
C39 H39 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.384(12) . ?
C20 H20 0.9300 . ?
C20 C19 1.374(12) . ?
C53 H53 0.9300 . ?
C53 C54 1.382(11) . ?
C53 C52 1.402(10) . ?
C54 H54 0.9300 . ?
C54 C55 1.382(11) . ?
C26 H26 0.9300 . ?
C26 C25 1.395(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(11) . ?
C56 H56 0.9300 . ?
C56 C57 1.389(12) . ?
C56 C55 1.374(12) . ?
C35 H35 0.9300 . ?
C35 C34 1.384(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.383(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.395(12) . ?
C47 H47 0.9300 . ?
C47 C48 1.369(11) . ?
C25 C24 1.378(9) . ?
C34 H34 0.9300 . ?
C6 C1 1.401(11) . ?
C15 H15 0.9300 . ?
C15 C14 1.373(11) . ?
C57 H57 0.9300 . ?
C57 C52 1.393(11) . ?
C1 H1 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.379(11) . ?
C13 C14 1.377(12) . ?
C51 H51 0.9300 . ?
C51 C50 1.415(12) . ?
C12 H12 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.375(9) . ?
C24 H24 0.9300 . ?
C50 H50 0.9300 . ?
C50 C49 1.364(13) . ?
C49 H49 0.9300 . ?
C49 C48 1.373(12) . ?
C18 H18 0.9300 . ?
C18 C19 1.375(12) . ?
C55 H55 0.9300 . ?
C14 H14 0.9300 . ?
C48 H48 0.9300 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C29 1.496(12) . ?
C19 H19 0.9300 . ?
C01S H01A 0.9700 . ?
C01S H01B 0.9700 . ?
C01S C28 1.482(12) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 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
C31 O2 C30 116.4(6) . . ?
C9 O4 C01S 117.0(7) . . ?
C43 N005 C46 117.3(6) . . ?
C52 N005 C43 121.3(6) . . ?
C52 N005 C46 120.1(6) . . ?
C16 N006 C10 120.1(6) . . ?
C16 N006 C3 118.8(6) . . ?
C3 N006 C10 120.0(6) . . ?
H1A N1 H1B 120.0 . . ?
C36 N1 H1A 120.0 . . ?
C36 N1 H1B 120.0 . . ?
C41 C40 C39 124.3(7) . . ?
C45 C40 C41 116.9(7) . . ?
C45 C40 C39 118.7(7) . . ?
C11 C10 N006 121.3(7) . . ?
C15 C10 N006 119.8(7) . . ?
C15 C10 C11 118.9(7) . . ?
C27 C22 C8 124.5(7) . . ?
C27 C22 C23 116.6(8) . . ?
C23 C22 C8 118.9(7) . . ?
H2A N2 H2B 120.0 . . ?
C25 N2 H2A 120.0 . . ?
C25 N2 H2B 120.0 . . ?
C36 C37 H37 119.2 . . ?
C38 C37 H37 119.2 . . ?
C38 C37 C36 121.5(8) . . ?
N1 C36 C37 122.2(8) . . ?
N1 C36 C35 120.5(7) . . ?
C37 C36 C35 117.3(8) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 C40 121.4(7) . . ?
C42 C41 H41 119.3 . . ?
C37 C38 H38 119.2 . . ?
C33 C38 C37 121.6(7) . . ?
C33 C38 H38 119.2 . . ?
C21 C16 N006 119.4(7) . . ?
C17 C16 N006 122.1(7) . . ?
C17 C16 C21 118.4(8) . . ?
O1 C31 O2 122.0(8) . . ?
O1 C31 C32 125.2(8) . . ?
O2 C31 C32 112.7(7) . . ?
C2 C3 N006 121.0(7) . . ?
C4 C3 N006 120.5(7) . . ?
C4 C3 C2 118.5(7) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 C41 119.7(7) . . ?
C43 C42 H42 120.2 . . ?
C31 C32 C33 116.4(7) . . ?
C39 C32 C31 119.0(7) . . ?
C39 C32 C33 124.6(7) . . ?
C16 C21 H21 119.6 . . ?
C20 C21 C16 120.7(8) . . ?
C20 C21 H21 119.6 . . ?
C22 C8 C9 117.1(7) . . ?
C7 C8 C22 124.9(7) . . ?
C7 C8 C9 118.0(8) . . ?
C22 C27 H27 118.8 . . ?
C26 C27 C22 122.4(8) . . ?
C26 C27 H27 118.8 . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
C45 C44 C43 119.5(7) . . ?
C42 C43 N005 118.4(7) . . ?
C44 C43 N005 121.7(7) . . ?
C44 C43 C42 119.9(7) . . ?
C40 C45 H45 118.7 . . ?
C44 C45 C40 122.6(8) . . ?
C44 C45 H45 118.7 . . ?
C3 C2 H2 119.9 . . ?
C3 C2 C1 120.1(8) . . ?
C1 C2 H2 119.9 . . ?
C47 C46 N005 120.3(7) . . ?
C51 C46 N005 120.4(8) . . ?
C51 C46 C47 119.2(8) . . ?
C38 C33 C32 119.2(7) . . ?
C38 C33 C34 117.3(8) . . ?
C34 C33 C32 123.4(8) . . ?
C8 C7 H7 115.4 . . ?
C8 C7 C6 129.2(8) . . ?
C6 C7 H7 115.4 . . ?
C40 C39 H39 114.8 . . ?
C32 C39 C40 130.4(8) . . ?
C32 C39 H39 114.8 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.1(8) . . ?
C12 C11 H11 120.0 . . ?
O4 C9 C8 113.7(7) . . ?
O3 C9 O4 121.9(7) . . ?
O3 C9 C8 124.4(8) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 C21 119.9(8) . . ?
C19 C20 H20 120.1 . . ?
C54 C53 H53 119.7 . . ?
C54 C53 C52 120.7(8) . . ?
C52 C53 H53 119.7 . . ?
C53 C54 H54 119.6 . . ?
C55 C54 C53 120.9(8) . . ?
C55 C54 H54 119.6 . . ?
C27 C26 H26 120.2 . . ?
C27 C26 C25 119.6(8) . . ?
C25 C26 H26 120.2 . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.6(8) . . ?
C5 C4 H4 119.2 . . ?
C57 C56 H56 119.5 . . ?
C55 C56 H56 119.5 . . ?
C55 C56 C57 121.1(8) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 C36 120.1(7) . . ?
C34 C35 H35 120.0 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(7) . . ?
C6 C5 H5 119.7 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.7(9) . . ?
C18 C17 H17 119.6 . . ?
C46 C47 H47 119.4 . . ?
C48 C47 C46 121.1(8) . . ?
C48 C47 H47 119.4 . . ?
C26 C25 N2 120.5(7) . . ?
C24 C25 N2 120.0(7) . . ?
C24 C25 C26 119.4(8) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 C33 122.1(8) . . ?
C35 C34 H34 118.9 . . ?
C5 C6 C7 124.6(7) . . ?
C5 C6 C1 118.1(7) . . ?
C1 C6 C7 117.2(7) . . ?
C10 C15 H15 119.6 . . ?
C14 C15 C10 120.8(8) . . ?
C14 C15 H15 119.6 . . ?
C56 C57 H57 119.7 . . ?
C56 C57 C52 120.5(8) . . ?
C52 C57 H57 119.7 . . ?
C2 C1 C6 121.0(8) . . ?
C2 C1 H1 119.5 . . ?
C6 C1 H1 119.5 . . ?
C53 C52 N005 122.2(7) . . ?
C57 C52 N005 119.8(7) . . ?
C57 C52 C53 117.9(7) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C14 C13 C12 119.3(8) . . ?
C46 C51 H51 120.7 . . ?
C46 C51 C50 118.6(9) . . ?
C50 C51 H51 120.7 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.5(8) . . ?
C13 C12 H12 119.8 . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.6(8) . . ?
C24 C23 H23 119.2 . . ?
C25 C24 H24 119.8 . . ?
C23 C24 C25 120.4(8) . . ?
C23 C24 H24 119.8 . . ?
C51 C50 H50 119.2 . . ?
C49 C50 C51 121.6(9) . . ?
C49 C50 H50 119.2 . . ?
C50 C49 H49 120.7 . . ?
C50 C49 C48 118.5(9) . . ?
C48 C49 H49 120.7 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.6(8) . . ?
C19 C18 H18 120.2 . . ?
C54 C55 H55 120.5 . . ?
C56 C55 C54 118.9(8) . . ?
C56 C55 H55 120.5 . . ?
C15 C14 C13 120.4(8) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C47 C48 C49 120.9(9) . . ?
C47 C48 H48 119.5 . . ?
C49 C48 H48 119.5 . . ?
O2 C30 H30A 110.2 . . ?
O2 C30 H30B 110.2 . . ?
O2 C30 C29 107.6(7) . . ?
H30A C30 H30B 108.5 . . ?
C29 C30 H30A 110.2 . . ?
C29 C30 H30B 110.2 . . ?
C20 C19 C18 120.6(8) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
O4 C01S H01A 110.1 . . ?
O4 C01S H01B 110.1 . . ?
O4 C01S C28 108.0(8) . . ?
H01A C01S H01B 108.4 . . ?
C28 C01S H01A 110.1 . . ?
C28 C01S H01B 110.1 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C01S C28 H28A 109.5 . . ?
C01S C28 H28B 109.5 . . ?
C01S C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C31 C32 C33 -7.2(11) . . . . ?
O1 C31 C32 C39 170.1(7) . . . . ?
O2 C31 C32 C33 175.3(6) . . . . ?
O2 C31 C32 C39 -7.4(10) . . . . ?
N005 C46 C47 C48 -177.0(7) . . . . ?
N005 C46 C51 C50 176.6(7) . . . . ?
N006 C10 C11 C12 179.5(7) . . . . ?
N006 C10 C15 C14 -179.1(7) . . . . ?
N006 C16 C21 C20 178.2(7) . . . . ?
N006 C16 C17 C18 -177.4(7) . . . . ?
N006 C3 C2 C1 177.2(7) . . . . ?
N006 C3 C4 C5 -178.0(7) . . . . ?
N1 C36 C35 C34 178.9(7) . . . . ?
C40 C41 C42 C43 -1.2(12) . . . . ?
C10 N006 C16 C21 -129.7(8) . . . . ?
C10 N006 C16 C17 48.5(11) . . . . ?
C10 N006 C3 C2 37.7(10) . . . . ?
C10 N006 C3 C4 -145.2(8) . . . . ?
C10 C11 C12 C13 0.1(13) . . . . ?
C10 C15 C14 C13 -0.9(13) . . . . ?
C22 C8 C7 C6 8.7(14) . . . . ?
C22 C8 C9 O4 -173.5(7) . . . . ?
C22 C8 C9 O3 5.2(12) . . . . ?
C22 C27 C26 C25 2.7(12) . . . . ?
C22 C23 C24 C25 -0.4(12) . . . . ?
N2 C25 C24 C23 174.9(7) . . . . ?
C37 C36 C35 C34 -1.0(12) . . . . ?
C37 C38 C33 C32 176.5(7) . . . . ?
C37 C38 C33 C34 -0.5(11) . . . . ?
C36 C37 C38 C33 -0.6(12) . . . . ?
C36 C35 C34 C33 -0.1(12) . . . . ?
C41 C40 C45 C44 0.4(12) . . . . ?
C41 C40 C39 C32 -28.3(13) . . . . ?
C41 C42 C43 N005 179.8(7) . . . . ?
C41 C42 C43 C44 0.8(12) . . . . ?
C38 C37 C36 N1 -178.6(7) . . . . ?
C38 C37 C36 C35 1.3(12) . . . . ?
C38 C33 C34 C35 0.8(12) . . . . ?
C16 N006 C10 C11 19.1(11) . . . . ?
C16 N006 C10 C15 -160.0(7) . . . . ?
C16 N006 C3 C2 -130.7(8) . . . . ?
C16 N006 C3 C4 46.5(10) . . . . ?
C16 C21 C20 C19 -0.9(13) . . . . ?
C16 C17 C18 C19 -0.6(13) . . . . ?
C31 O2 C30 C29 -172.9(8) . . . . ?
C31 C32 C33 C38 122.4(8) . . . . ?
C31 C32 C33 C34 -60.8(10) . . . . ?
C31 C32 C39 C40 173.8(7) . . . . ?
C3 N006 C10 C11 -149.1(7) . . . . ?
C3 N006 C10 C15 31.8(11) . . . . ?
C3 N006 C16 C21 38.6(10) . . . . ?
C3 N006 C16 C17 -143.2(8) . . . . ?
C3 C2 C1 C6 1.6(12) . . . . ?
C3 C4 C5 C6 0.0(12) . . . . ?
C32 C33 C34 C35 -176.1(7) . . . . ?
C21 C16 C17 C18 0.8(12) . . . . ?
C21 C20 C19 C18 1.1(13) . . . . ?
C8 C22 C27 C26 174.8(7) . . . . ?
C8 C22 C23 C24 -176.1(7) . . . . ?
C8 C7 C6 C5 28.2(13) . . . . ?
C8 C7 C6 C1 -155.9(9) . . . . ?
C27 C22 C8 C7 -121.4(10) . . . . ?
C27 C22 C8 C9 61.3(10) . . . . ?
C27 C22 C23 C24 2.0(12) . . . . ?
C27 C26 C25 N2 -175.9(7) . . . . ?
C27 C26 C25 C24 -0.8(12) . . . . ?
C43 N005 C46 C47 -38.0(10) . . . . ?
C43 N005 C46 C51 143.6(8) . . . . ?
C43 N005 C52 C53 146.8(7) . . . . ?
C43 N005 C52 C57 -30.8(11) . . . . ?
C43 C44 C45 C40 -0.8(12) . . . . ?
C45 C40 C41 C42 0.6(11) . . . . ?
C45 C40 C39 C32 154.5(8) . . . . ?
C45 C44 C43 N005 -178.8(7) . . . . ?
C45 C44 C43 C42 0.2(12) . . . . ?
C2 C3 C4 C5 -0.8(12) . . . . ?
C46 N005 C43 C42 -47.5(10) . . . . ?
C46 N005 C43 C44 131.5(8) . . . . ?
C46 N005 C52 C53 -20.0(11) . . . . ?
C46 N005 C52 C57 162.4(7) . . . . ?
C46 C47 C48 C49 -0.1(13) . . . . ?
C46 C51 C50 C49 0.9(13) . . . . ?
C33 C32 C39 C40 -9.1(13) . . . . ?
C7 C8 C9 O4 9.0(11) . . . . ?
C7 C8 C9 O3 -172.2(8) . . . . ?
C7 C6 C1 C2 -178.5(7) . . . . ?
C39 C40 C41 C42 -176.6(7) . . . . ?
C39 C40 C45 C44 177.8(7) . . . . ?
C39 C32 C33 C38 -54.8(11) . . . . ?
C39 C32 C33 C34 122.0(9) . . . . ?
C11 C10 C15 C14 1.8(12) . . . . ?
C9 O4 C01S C28 167.1(8) . . . . ?
C9 C8 C7 C6 -174.1(7) . . . . ?
C53 C54 C55 C56 -0.1(13) . . . . ?
C54 C53 C52 N005 -178.9(7) . . . . ?
C54 C53 C52 C57 -1.3(11) . . . . ?
C26 C25 C24 C23 -0.3(12) . . . . ?
C4 C3 C2 C1 -0.1(12) . . . . ?
C4 C5 C6 C7 177.4(7) . . . . ?
C4 C5 C6 C1 1.5(12) . . . . ?
C56 C57 C52 N005 178.5(7) . . . . ?
C56 C57 C52 C53 0.8(12) . . . . ?
C5 C6 C1 C2 -2.3(12) . . . . ?
C17 C16 C21 C20 0.0(12) . . . . ?
C17 C18 C19 C20 -0.4(13) . . . . ?
C47 C46 C51 C50 -1.8(12) . . . . ?
C15 C10 C11 C12 -1.4(12) . . . . ?
C57 C56 C55 C54 -0.4(13) . . . . ?
C52 N005 C43 C42 145.4(8) . . . . ?
C52 N005 C43 C44 -35.6(11) . . . . ?
C52 N005 C46 C47 129.3(8) . . . . ?
C52 N005 C46 C51 -49.2(11) . . . . ?
C52 C53 C54 C55 0.9(12) . . . . ?
C51 C46 C47 C48 1.4(12) . . . . ?
C51 C50 C49 C48 0.4(14) . . . . ?
C12 C13 C14 C15 -0.4(13) . . . . ?
C23 C22 C8 C7 56.6(11) . . . . ?
C23 C22 C8 C9 -120.7(9) . . . . ?
C23 C22 C27 C26 -3.2(12) . . . . ?
C50 C49 C48 C47 -0.9(14) . . . . ?
C55 C56 C57 C52 0.0(13) . . . . ?
C14 C13 C12 C11 0.8(13) . . . . ?
C30 O2 C31 O1 -0.9(11) . . . . ?
C30 O2 C31 C32 176.6(7) . . . . ?
C01S O4 C9 O3 2.8(12) . . . . ?
C01S O4 C9 C8 -178.4(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT340_TA                  
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01181 Ang.  
RESPONSE: 'It is due to poor quality data of weakly diffracted 	  	  crystals.'
;
_vrf_RINTA01_TA                  
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: 'The high Rint arises from weak diffraction due to the 	  poor quality of the crystal Efforts to obtain better 	   	  crystals were unsuccessful.'
;
# start Validation Reply Form
_vrf_THETM01_TA                  
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE:'This is due to the use of the OMIT command in the      
          refinement process. Data at higher angles 2 theta = 45  
          were omitted because I/sigma dropped below 3
          indicating that the data were no longer reliable for 
          refinement purposes. This approach was taken to ensure 
          the accuracy and quality of the refinement process'
;
####################################################################### 
# 
# 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 
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data_mo_te_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2387501'
loop_
_audit_author_name
_audit_author_address
'Abhijit Chatterjee'
;IISER Pune
India
;
_audit_update_record             
;
2024-12-10 deposited with the CCDC.	2024-12-17 downloaded from the CCDC.
;
_audit_creation_date             2024-12-10
# end Validation Reply Form
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H24 N2 O4'
_chemical_formula_sum            'C29 H24 N2 O4'
_chemical_formula_weight         464.50
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.184(11)
_cell_length_b                   13.742(13)
_cell_length_c                   16.798(17)
_cell_angle_alpha                72.17(3)
_cell_angle_beta                 74.47(3)
_cell_angle_gamma                87.49(4)
_cell_volume                     2366(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2727
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.28
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7012
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cubic
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23161
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        21.498
_diffrn_reflns_theta_max         21.498
_diffrn_reflns_theta_min         1.558
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4030
_reflns_number_total             5444
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         5444
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0496P)²+0.2324P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1102
_refine_special_details          ?
_olex2_refinement_description    
;
1. Rigid bond restraints
 O4A, O4B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
2. Uiso/Uaniso restraints and constraints
O4A \\sim O4B: within 2A with sigma of 0.05 and sigma for terminal atoms of 0.1
within 2A
Uanis(O4A) \\sim Ueq, Uanis(O4B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O4A) = Uanis(O4B)
3. Others
 Sof(O4B)=1-FVAR(1)
 Sof(O4A)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C51(H51A,H51B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10),
 C11(H11), C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C25(H25), C26(H26),
  C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
 C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44), C46(H46),
  C47(H47), C48(H48), C54(H54), C55(H55), C57(H57), C58(H58)
4.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 1.0485(2) 0.4660(2) 0.83276(18) 0.0237(7) Uani 1 1 d . . . . .
C2 C 1.0981(2) 0.3926(2) 0.89012(18) 0.0274(7) Uani 1 1 d . . . . .
H2 H 1.090099 0.323902 0.894609 0.033 Uiso 1 1 calc R U . . .
C3 C 1.1598(3) 0.4214(2) 0.94103(18) 0.0301(8) Uani 1 1 d . . . . .
H3 H 1.192497 0.371324 0.979973 0.036 Uiso 1 1 calc R U . . .
C4 C 1.1740(3) 0.5221(2) 0.93538(19) 0.0306(8) Uani 1 1 d . . . . .
H4 H 1.217267 0.540598 0.969074 0.037 Uiso 1 1 calc R U . . .
C5 C 1.1230(2) 0.5952(2) 0.87899(18) 0.0290(7) Uani 1 1 d . . . . .
H5 H 1.130796 0.663758 0.874967 0.035 Uiso 1 1 calc R U . . .
C6 C 1.0602(2) 0.5674(2) 0.82821(18) 0.0278(7) Uani 1 1 d . . . . .
H6 H 1.025399 0.617470 0.790626 0.033 Uiso 1 1 calc R U . . .
C7 C 1.1315(3) 0.5450(2) 0.64008(19) 0.0318(8) Uani 1 1 d . . . . .
H7 H 1.198813 0.522497 0.662531 0.038 Uiso 1 1 calc R U . . .
C8 C 1.1509(3) 0.6139(2) 0.5583(2) 0.0385(8) Uani 1 1 d . . . . .
H8 H 1.230995 0.638888 0.526299 0.046 Uiso 1 1 calc R U . . .
C9 C 1.0526(3) 0.6459(2) 0.5239(2) 0.0470(9) Uani 1 1 d . . . . .
H9 H 1.066062 0.691646 0.468264 0.056 Uiso 1 1 calc R U . . .
C10 C 0.9338(3) 0.6101(2) 0.5720(2) 0.0493(10) Uani 1 1 d . . . . .
H10 H 0.867028 0.631288 0.548621 0.059 Uiso 1 1 calc R U . . .
C11 C 0.9139(3) 0.5430(2) 0.6548(2) 0.0360(8) Uani 1 1 d . . . . .
H11 H 0.833440 0.520453 0.687714 0.043 Uiso 1 1 calc R U . . .
C12 C 1.0132(2) 0.5091(2) 0.68895(17) 0.0237(7) Uani 1 1 d . . . . .
C13 C 0.9195(2) 0.3492(2) 0.79781(18) 0.0221(7) Uani 1 1 d . . . . .
C14 C 0.8421(2) 0.3063(2) 0.88126(18) 0.0268(7) Uani 1 1 d . . . . .
H14 H 0.840929 0.335461 0.924650 0.032 Uiso 1 1 calc R U . . .
C15 C 0.7675(2) 0.2207(2) 0.89935(18) 0.0245(7) Uani 1 1 d . . . . .
H15 H 0.716610 0.193398 0.955320 0.029 Uiso 1 1 calc R U . . .
C16 C 0.7652(2) 0.1734(2) 0.83710(17) 0.0203(7) Uani 1 1 d . . . . .
C17 C 0.8462(2) 0.2165(2) 0.75427(17) 0.0225(7) Uani 1 1 d . . . . .
H17 H 0.849095 0.186672 0.711036 0.027 Uiso 1 1 calc R U . . .
C18 C 0.9211(2) 0.3016(2) 0.73548(18) 0.0235(7) Uani 1 1 d . . . . .
H18 H 0.973885 0.327896 0.680020 0.028 Uiso 1 1 calc R U . . .
C19 C 0.6806(2) 0.08446(19) 0.86219(18) 0.0206(7) Uani 1 1 d . . . . .
H19 H 0.641849 0.059688 0.921289 0.025 Uiso 1 1 calc R U . . .
C20 C 0.6494(2) 0.0326(2) 0.81423(17) 0.0217(7) Uani 1 1 d . . . . .
C21 C 0.5548(2) -0.0530(2) 0.8588(2) 0.0221(7) Uani 1 1 d . . . . .
C22 C 0.4260(3) -0.1701(2) 0.83587(19) 0.0322(8) Uani 1 1 d . . . . .
H22A H 0.348278 -0.146553 0.864635 0.039 Uiso 1 1 calc R U . . .
H22B H 0.450725 -0.227917 0.877543 0.039 Uiso 1 1 calc R U . . .
C23 C 0.4116(3) -0.2005(2) 0.75985(19) 0.0352(8) Uani 1 1 d . . . . .
H23A H 0.389925 -0.142070 0.718262 0.053 Uiso 1 1 calc R U . . .
H23B H 0.347146 -0.253113 0.779701 0.053 Uiso 1 1 calc R U . . .
H23C H 0.488364 -0.225739 0.733194 0.053 Uiso 1 1 calc R U . . .
C24 C 0.6963(2) 0.05822(19) 0.71790(17) 0.0191(7) Uani 1 1 d . . . . .
C25 C 0.6355(2) 0.1278(2) 0.66492(17) 0.0230(7) Uani 1 1 d . . . . .
H25 H 0.565836 0.158406 0.689912 0.028 Uiso 1 1 calc R U . . .
C26 C 0.6762(2) 0.1526(2) 0.57571(18) 0.0244(7) Uani 1 1 d . . . . .
H26 H 0.633770 0.198325 0.540598 0.029 Uiso 1 1 calc R U . . .
C27 C 0.7810(2) 0.1084(2) 0.53992(17) 0.0220(7) Uani 1 1 d . . . . .
C28 C 0.8444(2) 0.0399(2) 0.58971(18) 0.0248(7) Uani 1 1 d . . . . .
H28 H 0.915571 0.011437 0.564080 0.030 Uiso 1 1 calc R U . . .
C29 C 0.8007(2) 0.0139(2) 0.67892(18) 0.0240(7) Uani 1 1 d . . . . .
H29 H 0.841745 -0.034010 0.713526 0.029 Uiso 1 1 calc R U . . .
C30 C 0.7616(2) 0.9174(2) 0.34208(17) 0.0239(7) Uani 1 1 d . . . . .
C31 C 0.6414(3) 0.9182(2) 0.39127(19) 0.0323(8) Uani 1 1 d . . . . .
H31 H 0.578085 0.937138 0.363914 0.039 Uiso 1 1 calc R U . . .
C32 C 0.6137(3) 0.8912(2) 0.48047(19) 0.0387(9) Uani 1 1 d . . . . .
H32 H 0.531946 0.891183 0.512744 0.046 Uiso 1 1 calc R U . . .
C33 C 0.7063(3) 0.8641(2) 0.5221(2) 0.0388(8) Uani 1 1 d . . . . .
H33 H 0.687735 0.845637 0.582285 0.047 Uiso 1 1 calc R U . . .
C34 C 0.8270(3) 0.8649(2) 0.4733(2) 0.0354(8) Uani 1 1 d . . . . .
H34 H 0.890406 0.847593 0.500705 0.042 Uiso 1 1 calc R U . . .
C35 C 0.8549(3) 0.8913(2) 0.38366(19) 0.0296(8) Uani 1 1 d . . . . .
H35 H 0.936681 0.891440 0.351374 0.035 Uiso 1 1 calc R U . . .
C36 C 0.8926(2) 1.0064(2) 0.19612(17) 0.0227(7) Uani 1 1 d . . . . .
C37 C 0.9166(2) 1.0956(2) 0.21253(18) 0.0274(7) Uani 1 1 d . . . . .
H37 H 0.863621 1.113221 0.258604 0.033 Uiso 1 1 calc R U . . .
C38 C 1.0189(3) 1.1583(2) 0.1606(2) 0.0330(8) Uani 1 1 d . . . . .
H38 H 1.035437 1.217161 0.172799 0.040 Uiso 1 1 calc R U . . .
C39 C 1.0966(3) 1.1348(2) 0.09108(19) 0.0323(8) Uani 1 1 d . . . . .
H39 H 1.164392 1.178196 0.055614 0.039 Uiso 1 1 calc R U . . .
C40 C 1.0734(2) 1.0468(2) 0.07443(18) 0.0295(8) Uani 1 1 d . . . . .
H40 H 1.125656 1.030680 0.027337 0.035 Uiso 1 1 calc R U . . .
C41 C 0.9727(2) 0.9818(2) 0.12728(17) 0.0244(7) Uani 1 1 d . . . . .
H41 H 0.959004 0.921399 0.116390 0.029 Uiso 1 1 calc R U . . .
C42 C 0.7302(2) 0.8804(2) 0.21568(17) 0.0217(7) Uani 1 1 d . . . . .
C43 C 0.7049(2) 0.7765(2) 0.25885(18) 0.0257(7) Uani 1 1 d . . . . .
H43 H 0.727299 0.747207 0.310266 0.031 Uiso 1 1 calc R U . . .
C44 C 0.6476(2) 0.7168(2) 0.22684(18) 0.0271(7) Uani 1 1 d . . . . .
H44 H 0.631909 0.647634 0.257194 0.033 Uiso 1 1 calc R U . . .
C45 C 0.6120(2) 0.7569(2) 0.14972(17) 0.0206(7) Uani 1 1 d . . . . .
C46 C 0.6406(2) 0.8605(2) 0.10591(17) 0.0222(7) Uani 1 1 d . . . . .
H46 H 0.620107 0.889872 0.053793 0.027 Uiso 1 1 calc R U . . .
C47 C 0.6986(2) 0.9205(2) 0.13812(17) 0.0234(7) Uani 1 1 d . . . . .
H47 H 0.716918 0.989310 0.107127 0.028 Uiso 1 1 calc R U . . .
C48 C 0.5472(2) 0.6980(2) 0.11371(18) 0.0234(7) Uani 1 1 d . . . . .
H48 H 0.545619 0.729693 0.056530 0.028 Uiso 1 1 calc R U . . .
C49 C 0.4895(2) 0.6051(2) 0.15063(17) 0.0209(7) Uani 1 1 d . . . . .
C50 C 0.4260(2) 0.5622(2) 0.1013(2) 0.0257(7) Uani 1 1 d . . . . .
C51 C 0.3024(3) 0.4167(2) 0.11578(19) 0.0327(8) Uani 1 1 d . . . . .
H51A H 0.353522 0.414210 0.059852 0.039 Uiso 1 1 calc R U . . .
H51B H 0.226019 0.449489 0.107937 0.039 Uiso 1 1 calc R U . . .
C52 C 0.2750(3) 0.3115(2) 0.1784(2) 0.0518(10) Uani 1 1 d . . . . .
H52A H 0.351285 0.281077 0.187047 0.078 Uiso 1 1 calc R U . . .
H52B H 0.233892 0.270683 0.155587 0.078 Uiso 1 1 calc R U . . .
H52C H 0.222283 0.315106 0.232757 0.078 Uiso 1 1 calc R U . . .
C53 C 0.4738(2) 0.5451(2) 0.24335(17) 0.0212(7) Uani 1 1 d . . . . .
C54 C 0.3834(2) 0.5719(2) 0.30671(18) 0.0260(7) Uani 1 1 d . . . . .
H54 H 0.333943 0.626623 0.290364 0.031 Uiso 1 1 calc R U . . .
C55 C 0.3653(3) 0.5190(2) 0.39340(18) 0.0281(7) Uani 1 1 d . . . . .
H55 H 0.303755 0.536703 0.435578 0.034 Uiso 1 1 calc R U . . .
C56 C 0.4406(2) 0.4396(2) 0.41584(18) 0.0249(7) Uani 1 1 d . . . . .
C57 C 0.5303(2) 0.4104(2) 0.35510(18) 0.0259(7) Uani 1 1 d . . . . .
H57 H 0.579793 0.355917 0.372027 0.031 Uiso 1 1 calc R U . . .
C58 C 0.5461(3) 0.4632(2) 0.26798(19) 0.0266(7) Uani 1 1 d . . . . .
H58 H 0.605628 0.443389 0.225986 0.032 Uiso 1 1 calc R U . . .
N1 N 0.9911(2) 0.44039(17) 0.77538(14) 0.0264(6) Uani 1 1 d . . . . .
N2 N 0.7875(2) 0.94210(17) 0.24960(14) 0.0265(6) Uani 1 1 d . . . . .
N3 N 0.4250(3) 0.38766(19) 0.50825(16) 0.0362(7) Uani 1 1 d . . . . .
N4 N 0.8256(3) 0.13732(18) 0.44434(15) 0.0312(6) Uani 1 1 d . . . . .
O1 O 0.36783(17) 0.47236(15) 0.15278(12) 0.0312(5) Uani 1 1 d . . . . .
O2 O 0.42386(17) 0.60039(14) 0.02637(13) 0.0307(5) Uani 1 1 d . . . . .
O3 O 0.5028(2) 0.32959(16) 0.53045(13) 0.0463(6) Uani 1 1 d . . . . .
O4A O 0.3100(14) 0.3826(12) 0.5548(9) 0.0433(17) Uani 0.316(14) 1 d . U P A 1
O4B O 0.3466(7) 0.4159(6) 0.5626(4) 0.0433(17) Uani 0.684(14) 1 d . U P A 2
O5 O 0.7537(2) 0.17718(17) 0.40159(13) 0.0434(6) Uani 1 1 d . . . . .
O6 O 0.9336(2) 0.12071(15) 0.41227(13) 0.0399(6) Uani 1 1 d . . . . .
O7 O 0.51137(17) -0.08829(14) 0.93650(12) 0.0287(5) Uani 1 1 d . . . . .
O8 O 0.52129(16) -0.08843(13) 0.80106(12) 0.0272(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.376(4) . ?
C1 C6 1.383(4) . ?
C1 N1 1.422(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.383(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.371(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.374(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.376(4) . ?
C7 C12 1.377(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.370(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.378(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.378(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.383(4) . ?
C12 N1 1.431(4) . ?
C13 C14 1.396(4) . ?
C13 C18 1.390(4) . ?
C13 N1 1.411(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.380(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.396(4) . ?
C16 C17 1.405(4) . ?
C16 C19 1.462(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.374(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.343(4) . ?
C20 C21 1.486(4) . ?
C20 C24 1.493(4) . ?
C21 O7 1.211(3) . ?
C21 O8 1.349(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.508(4) . ?
C22 O8 1.451(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.384(4) . ?
C24 C29 1.391(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.380(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.374(4) . ?
C27 C28 1.366(4) . ?
C27 N4 1.477(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.381(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.379(4) . ?
C30 C35 1.381(4) . ?
C30 N2 1.434(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.378(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.377(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.378(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.385(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.389(4) . ?
C36 C41 1.383(4) . ?
C36 N2 1.417(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.380(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.373(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.371(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.387(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.390(4) . ?
C42 C47 1.384(4) . ?
C42 N2 1.412(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.369(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.400(4) . ?
C45 C46 1.394(4) . ?
C45 C48 1.460(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.379(4) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C48 C49 1.344(4) . ?
C49 C50 1.480(4) . ?
C49 C53 1.489(4) . ?
C50 O1 1.346(3) . ?
C50 O2 1.213(3) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.492(4) . ?
C51 O1 1.445(3) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C54 1.386(4) . ?
C53 C58 1.381(4) . ?
C54 H54 0.9300 . ?
C54 C55 1.377(4) . ?
C55 H55 0.9300 . ?
C55 C56 1.372(4) . ?
C56 C57 1.369(4) . ?
C56 N3 1.462(4) . ?
C57 H57 0.9300 . ?
C57 C58 1.386(4) . ?
C58 H58 0.9300 . ?
N3 O3 1.210(3) . ?
N3 O4A 1.306(15) . ?
N3 O4B 1.229(6) . ?
N4 O5 1.222(3) . ?
N4 O6 1.226(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 119.0(3) . . ?
C2 C1 N1 121.6(3) . . ?
C6 C1 N1 119.4(3) . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.8(3) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.8(3) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.6(3) . . ?
C5 C6 H6 119.7 . . ?
C8 C7 H7 119.7 . . ?
C8 C7 C12 120.5(3) . . ?
C12 C7 H7 119.7 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(3) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 119.2(3) . . ?
C7 C12 N1 121.1(3) . . ?
C11 C12 N1 119.7(3) . . ?
C14 C13 N1 121.6(3) . . ?
C18 C13 C14 118.2(3) . . ?
C18 C13 N1 120.1(2) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(3) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 118.6 . . ?
C14 C15 C16 122.7(3) . . ?
C16 C15 H15 118.6 . . ?
C15 C16 C17 116.1(3) . . ?
C15 C16 C19 118.5(2) . . ?
C17 C16 C19 125.3(3) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 C16 121.7(3) . . ?
C18 C17 H17 119.1 . . ?
C13 C18 H18 119.4 . . ?
C17 C18 C13 121.2(3) . . ?
C17 C18 H18 119.4 . . ?
C16 C19 H19 114.6 . . ?
C20 C19 C16 130.8(3) . . ?
C20 C19 H19 114.6 . . ?
C19 C20 C21 118.1(3) . . ?
C19 C20 C24 125.1(3) . . ?
C21 C20 C24 116.7(2) . . ?
O7 C21 C20 126.1(3) . . ?
O7 C21 O8 122.8(3) . . ?
O8 C21 C20 111.1(3) . . ?
H22A C22 H22B 108.6 . . ?
C23 C22 H22A 110.4 . . ?
C23 C22 H22B 110.4 . . ?
O8 C22 H22A 110.4 . . ?
O8 C22 H22B 110.4 . . ?
O8 C22 C23 106.6(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C20 120.0(2) . . ?
C25 C24 C29 118.2(3) . . ?
C29 C24 C20 121.8(2) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.3(3) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 H26 120.7 . . ?
C27 C26 C25 118.5(3) . . ?
C27 C26 H26 120.7 . . ?
C26 C27 N4 118.1(3) . . ?
C28 C27 C26 122.1(3) . . ?
C28 C27 N4 119.7(2) . . ?
C27 C28 H28 120.7 . . ?
C27 C28 C29 118.6(3) . . ?
C29 C28 H28 120.7 . . ?
C24 C29 H29 119.4 . . ?
C28 C29 C24 121.1(3) . . ?
C28 C29 H29 119.4 . . ?
C31 C30 C35 118.8(3) . . ?
C31 C30 N2 119.9(3) . . ?
C35 C30 N2 121.3(2) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.9(3) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.4(3) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 120.5 . . ?
C32 C33 C34 119.0(3) . . ?
C34 C33 H33 120.5 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.6(3) . . ?
C35 C34 H34 119.7 . . ?
C30 C35 C34 120.2(3) . . ?
C30 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 N2 120.0(3) . . ?
C41 C36 C37 118.9(3) . . ?
C41 C36 N2 121.1(3) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.1(3) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 119.6 . . ?
C39 C38 C37 120.8(3) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 120.3 . . ?
C40 C39 C38 119.4(3) . . ?
C40 C39 H39 120.3 . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.5(3) . . ?
C41 C40 H40 119.8 . . ?
C36 C41 C40 120.3(3) . . ?
C36 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C43 C42 N2 120.9(3) . . ?
C47 C42 C43 117.7(3) . . ?
C47 C42 N2 121.4(3) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 121.0(3) . . ?
C44 C43 H43 119.5 . . ?
C43 C44 H44 119.0 . . ?
C43 C44 C45 121.9(3) . . ?
C45 C44 H44 119.0 . . ?
C44 C45 C48 124.5(3) . . ?
C46 C45 C44 116.5(3) . . ?
C46 C45 C48 119.0(3) . . ?
C45 C46 H46 119.3 . . ?
C47 C46 C45 121.5(3) . . ?
C47 C46 H46 119.3 . . ?
C42 C47 H47 119.4 . . ?
C46 C47 C42 121.3(3) . . ?
C46 C47 H47 119.4 . . ?
C45 C48 H48 115.1 . . ?
C49 C48 C45 129.8(3) . . ?
C49 C48 H48 115.1 . . ?
C48 C49 C50 119.9(3) . . ?
C48 C49 C53 123.4(3) . . ?
C50 C49 C53 116.4(2) . . ?
O1 C50 C49 109.5(3) . . ?
O2 C50 C49 126.7(3) . . ?
O2 C50 O1 123.7(3) . . ?
H51A C51 H51B 108.7 . . ?
C52 C51 H51A 110.5 . . ?
C52 C51 H51B 110.5 . . ?
O1 C51 H51A 110.5 . . ?
O1 C51 H51B 110.5 . . ?
O1 C51 C52 106.3(2) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C49 119.0(2) . . ?
C58 C53 C49 121.9(2) . . ?
C58 C53 C54 119.1(3) . . ?
C53 C54 H54 119.4 . . ?
C55 C54 C53 121.3(3) . . ?
C55 C54 H54 119.4 . . ?
C54 C55 H55 120.9 . . ?
C56 C55 C54 118.2(3) . . ?
C56 C55 H55 120.9 . . ?
C55 C56 N3 117.6(3) . . ?
C57 C56 C55 122.2(3) . . ?
C57 C56 N3 120.1(3) . . ?
C56 C57 H57 120.5 . . ?
C56 C57 C58 119.0(3) . . ?
C58 C57 H57 120.5 . . ?
C53 C58 C57 120.2(3) . . ?
C53 C58 H58 119.9 . . ?
C57 C58 H58 119.9 . . ?
C1 N1 C12 117.6(2) . . ?
C13 N1 C1 123.6(2) . . ?
C13 N1 C12 118.7(2) . . ?
C36 N2 C30 119.2(2) . . ?
C42 N2 C30 118.2(2) . . ?
C42 N2 C36 120.2(2) . . ?
O3 N3 C56 119.0(3) . . ?
O3 N3 O4A 123.6(7) . . ?
O3 N3 O4B 119.9(4) . . ?
O4A N3 C56 113.2(7) . . ?
O4B N3 C56 119.9(3) . . ?
O5 N4 C27 118.5(2) . . ?
O5 N4 O6 123.6(3) . . ?
O6 N4 C27 117.9(2) . . ?
C50 O1 C51 118.1(2) . . ?
C21 O8 C22 116.9(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -0.5(4) . . . . ?
C2 C1 C6 C5 1.4(4) . . . . ?
C2 C1 N1 C12 -140.6(3) . . . . ?
C2 C1 N1 C13 36.2(4) . . . . ?
C2 C3 C4 C5 1.4(4) . . . . ?
C3 C4 C5 C6 -0.9(4) . . . . ?
C4 C5 C6 C1 -0.5(4) . . . . ?
C6 C1 C2 C3 -0.9(4) . . . . ?
C6 C1 N1 C12 36.3(4) . . . . ?
C6 C1 N1 C13 -146.9(3) . . . . ?
C7 C8 C9 C10 1.1(5) . . . . ?
C7 C12 N1 C1 48.1(4) . . . . ?
C7 C12 N1 C13 -128.8(3) . . . . ?
C8 C7 C12 C11 0.1(4) . . . . ?
C8 C7 C12 N1 -177.6(3) . . . . ?
C8 C9 C10 C11 0.5(5) . . . . ?
C9 C10 C11 C12 -1.8(5) . . . . ?
C10 C11 C12 C7 1.5(4) . . . . ?
C10 C11 C12 N1 179.2(3) . . . . ?
C11 C12 N1 C1 -129.6(3) . . . . ?
C11 C12 N1 C13 53.5(4) . . . . ?
C12 C7 C8 C9 -1.4(5) . . . . ?
C13 C14 C15 C16 0.1(4) . . . . ?
C14 C13 C18 C17 1.9(4) . . . . ?
C14 C13 N1 C1 36.6(4) . . . . ?
C14 C13 N1 C12 -146.7(3) . . . . ?
C14 C15 C16 C17 1.5(4) . . . . ?
C14 C15 C16 C19 -178.5(2) . . . . ?
C15 C16 C17 C18 -1.3(4) . . . . ?
C15 C16 C19 C20 171.4(3) . . . . ?
C16 C17 C18 C13 -0.4(4) . . . . ?
C16 C19 C20 C21 -177.2(2) . . . . ?
C16 C19 C20 C24 -1.4(4) . . . . ?
C17 C16 C19 C20 -8.6(4) . . . . ?
C18 C13 C14 C15 -1.8(4) . . . . ?
C18 C13 N1 C1 -145.7(3) . . . . ?
C18 C13 N1 C12 31.0(3) . . . . ?
C19 C16 C17 C18 178.6(2) . . . . ?
C19 C20 C21 O7 -8.3(4) . . . . ?
C19 C20 C21 O8 171.7(2) . . . . ?
C19 C20 C24 C25 -87.1(3) . . . . ?
C19 C20 C24 C29 92.8(3) . . . . ?
C20 C21 O8 C22 -178.0(2) . . . . ?
C20 C24 C25 C26 -179.7(2) . . . . ?
C20 C24 C29 C28 -178.7(3) . . . . ?
C21 C20 C24 C25 88.7(3) . . . . ?
C21 C20 C24 C29 -91.4(3) . . . . ?
C23 C22 O8 C21 -176.3(2) . . . . ?
C24 C20 C21 O7 175.6(3) . . . . ?
C24 C20 C21 O8 -4.4(3) . . . . ?
C24 C25 C26 C27 -1.4(4) . . . . ?
C25 C24 C29 C28 1.3(4) . . . . ?
C25 C26 C27 C28 0.9(4) . . . . ?
C25 C26 C27 N4 -178.5(2) . . . . ?
C26 C27 C28 C29 0.7(4) . . . . ?
C26 C27 N4 O5 -18.5(4) . . . . ?
C26 C27 N4 O6 160.9(2) . . . . ?
C27 C28 C29 C24 -1.8(4) . . . . ?
C28 C27 N4 O5 162.0(3) . . . . ?
C28 C27 N4 O6 -18.6(4) . . . . ?
C29 C24 C25 C26 0.4(4) . . . . ?
C30 C31 C32 C33 0.9(5) . . . . ?
C31 C30 C35 C34 1.0(4) . . . . ?
C31 C30 N2 C36 137.2(3) . . . . ?
C31 C30 N2 C42 -60.3(4) . . . . ?
C31 C32 C33 C34 0.3(5) . . . . ?
C32 C33 C34 C35 -0.8(5) . . . . ?
C33 C34 C35 C30 0.1(4) . . . . ?
C35 C30 C31 C32 -1.5(4) . . . . ?
C35 C30 N2 C36 -43.6(4) . . . . ?
C35 C30 N2 C42 118.9(3) . . . . ?
C36 C37 C38 C39 1.5(4) . . . . ?
C37 C36 C41 C40 -1.6(4) . . . . ?
C37 C36 N2 C30 -46.0(4) . . . . ?
C37 C36 N2 C42 151.9(3) . . . . ?
C37 C38 C39 C40 -1.4(4) . . . . ?
C38 C39 C40 C41 -0.2(4) . . . . ?
C39 C40 C41 C36 1.7(4) . . . . ?
C41 C36 C37 C38 0.0(4) . . . . ?
C41 C36 N2 C30 133.9(3) . . . . ?
C41 C36 N2 C42 -28.2(4) . . . . ?
C42 C43 C44 C45 0.1(4) . . . . ?
C43 C42 C47 C46 2.0(4) . . . . ?
C43 C42 N2 C30 -32.6(4) . . . . ?
C43 C42 N2 C36 129.8(3) . . . . ?
C43 C44 C45 C46 1.5(4) . . . . ?
C43 C44 C45 C48 -178.0(2) . . . . ?
C44 C45 C46 C47 -1.3(4) . . . . ?
C44 C45 C48 C49 13.6(4) . . . . ?
C45 C46 C47 C42 -0.4(4) . . . . ?
C45 C48 C49 C50 177.9(2) . . . . ?
C45 C48 C49 C53 4.5(4) . . . . ?
C46 C45 C48 C49 -165.8(3) . . . . ?
C47 C42 C43 C44 -1.8(4) . . . . ?
C47 C42 N2 C30 148.3(3) . . . . ?
C47 C42 N2 C36 -49.4(4) . . . . ?
C48 C45 C46 C47 178.2(2) . . . . ?
C48 C49 C50 O1 -175.7(2) . . . . ?
C48 C49 C50 O2 3.7(4) . . . . ?
C48 C49 C53 C54 76.9(3) . . . . ?
C48 C49 C53 C58 -103.5(3) . . . . ?
C49 C50 O1 C51 -178.5(2) . . . . ?
C49 C53 C54 C55 -179.8(3) . . . . ?
C49 C53 C58 C57 178.8(2) . . . . ?
C50 C49 C53 C54 -96.7(3) . . . . ?
C50 C49 C53 C58 82.9(3) . . . . ?
C52 C51 O1 C50 166.3(2) . . . . ?
C53 C49 C50 O1 -1.9(3) . . . . ?
C53 C49 C50 O2 177.6(3) . . . . ?
C53 C54 C55 C56 0.9(4) . . . . ?
C54 C53 C58 C57 -1.6(4) . . . . ?
C54 C55 C56 C57 -1.4(4) . . . . ?
C54 C55 C56 N3 176.8(2) . . . . ?
C55 C56 C57 C58 0.4(4) . . . . ?
C55 C56 N3 O3 -167.6(3) . . . . ?
C55 C56 N3 O4A 34.3(8) . . . . ?
C55 C56 N3 O4B -0.1(7) . . . . ?
C56 C57 C58 C53 1.2(4) . . . . ?
C57 C56 N3 O3 10.6(4) . . . . ?
C57 C56 N3 O4A -147.5(8) . . . . ?
C57 C56 N3 O4B 178.1(6) . . . . ?
C58 C53 C54 C55 0.6(4) . . . . ?
N1 C1 C2 C3 176.0(2) . . . . ?
N1 C1 C6 C5 -175.5(2) . . . . ?
N1 C13 C14 C15 175.9(2) . . . . ?
N1 C13 C18 C17 -175.8(2) . . . . ?
N2 C30 C31 C32 177.7(3) . . . . ?
N2 C30 C35 C34 -178.2(3) . . . . ?
N2 C36 C37 C38 179.9(2) . . . . ?
N2 C36 C41 C40 178.5(2) . . . . ?
N2 C42 C43 C44 179.0(2) . . . . ?
N2 C42 C47 C46 -178.8(2) . . . . ?
N3 C56 C57 C58 -177.7(2) . . . . ?
N4 C27 C28 C29 -179.9(2) . . . . ?
O2 C50 O1 C51 2.1(4) . . . . ?
O7 C21 O8 C22 2.0(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_THETM01_mo_te_0m_a          
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE:'This is due to the use of the OMIT command in the      
          refinement process. Data at higher angles 2 theta = 43  
          were omitted because I/sigma dropped below 3
          indicating that the data were no longer reliable for 
          refinement purposes. This approach was taken to ensure 
          the accuracy and quality of the refinement process'
;
####################################################################### 
# 
# 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_TP
_database_code_depnum_ccdc_archive 'CCDC 2387502'
loop_
_audit_author_name
_audit_author_address
'Abhijit Chatterjee'
;IISER Pune
India
;
_audit_update_record             
;
2024-12-10 deposited with the CCDC.	2024-12-17 downloaded from the CCDC.
;
_audit_creation_date             2024-12-10
# end Validation Reply Form
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H27 N2 O4'
_chemical_formula_sum            'C37 H27 N2 O4'
_chemical_formula_weight         563.60
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   15.833(7)
_cell_length_b                   10.282(4)
_cell_length_c                   18.493(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.027(11)
_cell_angle_gamma                90
_cell_volume                     2933(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3924
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.46
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6908
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1264
_diffrn_reflns_av_unetI/netI     0.0914
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24031
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        21.498
_diffrn_reflns_theta_max         21.498
_diffrn_reflns_theta_min         2.261
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1661
_reflns_number_total             3382
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         3382
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.1638
_refine_ls_R_factor_gt           0.0699
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0555P)²+7.8463P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.2053
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C24B \\sim C24A \\sim
C23B \\sim C22A \\sim C23A \\sim C22B \\sim C26B: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
Uanis(C24A) = Uanis(C24B)
Uanis(C21A) = Uanis(C21B)
Uanis(C26A) = Uanis(C26B)
Uanis(C25A) = Uanis(C25B)
2. Others
 Sof(C24B)=Sof(C23B)=Sof(H23B)=Sof(C22B)=Sof(H22B)=Sof(C21B)=Sof(C26B)=
 Sof(H26B)=Sof(C25B)=Sof(H25B)=1-FVAR(1)
 Sof(C24A)=Sof(C23A)=Sof(H23A)=Sof(C22A)=Sof(H22A)=Sof(C21A)=Sof(C26A)=
 Sof(H26A)=Sof(C25A)=Sof(H25A)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B)
3.b Me refined with riding coordinates:
 C37(H37A,H37B,H37C)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C17(H17), C18(H18), C23A(H23A), C22A(H22A),
 C26A(H26A), C25A(H25A), C23B(H23B), C22B(H22B), C26B(H26B), C25B(H25B),
 C29(H29), C30(H30), C31(H31), C32(H32)
3.d Fitted hexagon refined as free rotating group:
 C24A(C23A,C22A,C21A,C26A,C25A), C24B(C23B,C22B,C21B,C26B,C25B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.8795(7) -0.0350(8) 0.6334(4) 0.073(2) Uani 1 1 d . U . . .
C2 C 0.8481(7) -0.1608(8) 0.6266(5) 0.091(3) Uani 1 1 d . U . . .
H2 H 0.792555 -0.178998 0.599228 0.109 Uiso 1 1 calc R U . . .
C3 C 0.9045(8) -0.2641(10) 0.6636(6) 0.123(3) Uani 1 1 d . U . . .
H3 H 0.887753 -0.350953 0.659788 0.147 Uiso 1 1 calc R U . . .
C4 C 0.9849(10) -0.2251(13) 0.7050(6) 0.134(3) Uani 1 1 d . U . . .
H4 H 1.020492 -0.288546 0.731940 0.161 Uiso 1 1 calc R U . . .
C5 C 1.0139(8) -0.1078(13) 0.7089(5) 0.124(3) Uani 1 1 d . U . . .
H5 H 1.069601 -0.089746 0.736024 0.149 Uiso 1 1 calc R U . . .
C6 C 0.9628(7) -0.0098(10) 0.6733(5) 0.100(3) Uani 1 1 d . U . . .
H6 H 0.984248 0.074704 0.675912 0.120 Uiso 1 1 calc R U . . .
C7 C 0.9143(5) 0.1234(7) 0.5096(4) 0.073(2) Uani 1 1 d . . . . .
H7 H 0.920676 0.034918 0.501831 0.088 Uiso 1 1 calc R U . . .
C8 C 0.8659(6) 0.1646(7) 0.5595(4) 0.066(2) Uani 1 1 d . . . . .
C9 C 0.8562(5) 0.2960(7) 0.5705(4) 0.074(3) Uani 1 1 d . . . . .
H9 H 0.824462 0.324580 0.604125 0.089 Uiso 1 1 calc R U . . .
C10 C 0.8941(6) 0.3856(7) 0.5310(5) 0.083(3) Uani 1 1 d . . . . .
H10 H 0.886917 0.474242 0.537738 0.100 Uiso 1 1 calc R U . . .
C11 C 0.9419(6) 0.3438(8) 0.4823(5) 0.086(3) Uani 1 1 d . . . . .
H11 H 0.966993 0.404566 0.456384 0.103 Uiso 1 1 calc R U . . .
C12 C 0.9532(6) 0.2136(8) 0.4712(4) 0.081(3) Uani 1 1 d . . . . .
H12 H 0.986409 0.185995 0.438493 0.097 Uiso 1 1 calc R U . . .
C13 C 0.7426(7) 0.0853(6) 0.6053(4) 0.060(2) Uani 1 1 d . . . . .
C14 C 0.7148(6) 0.0469(7) 0.6685(3) 0.063(2) Uani 1 1 d . . . . .
H14 H 0.753944 0.009825 0.708197 0.076 Uiso 1 1 calc R U . . .
C15 C 0.6300(6) 0.0636(6) 0.6723(4) 0.061(2) Uani 1 1 d . . . . .
H15 H 0.613434 0.037031 0.715207 0.073 Uiso 1 1 calc R U . . .
C16 C 0.5673(6) 0.1184(6) 0.6152(4) 0.054(2) Uani 1 1 d . . . . .
C17 C 0.5963(6) 0.1556(6) 0.5516(4) 0.058(2) Uani 1 1 d . . . . .
H17 H 0.557103 0.192713 0.511893 0.070 Uiso 1 1 calc R U . . .
C18 C 0.6804(7) 0.1388(7) 0.5468(4) 0.063(2) Uani 1 1 d . . . . .
H18 H 0.696842 0.163401 0.503568 0.076 Uiso 1 1 calc R U . . .
C19 C 0.4804(6) 0.1308(6) 0.6283(4) 0.057(2) Uani 1 1 d . . . . .
C20 C 0.4096(6) 0.1918(6) 0.5894(4) 0.057(2) Uani 1 1 d . . . . .
C24A C 0.3625(8) 0.4265(16) 0.3916(5) 0.054(2) Uani 0.558(11) 1 d G U P A 1
C23A C 0.3530(9) 0.4793(10) 0.4585(5) 0.054(3) Uani 0.558(11) 1 d G U P A 1
H23A H 0.338003 0.566398 0.460970 0.064 Uiso 0.558(11) 1 calc R U P A 1
C22A C 0.3659(9) 0.4020(10) 0.5217(5) 0.055(3) Uani 0.558(11) 1 d G U P A 1
H22A H 0.359571 0.437282 0.566431 0.066 Uiso 0.558(11) 1 calc R U P A 1
C21A C 0.3883(9) 0.2718(10) 0.5179(9) 0.051(3) Uani 0.558(11) 1 d G . P A 1
C26A C 0.3978(11) 0.2190(11) 0.4510(11) 0.047(4) Uani 0.558(11) 1 d G . P A 1
H26A H 0.412743 0.131973 0.448507 0.057 Uiso 0.558(11) 1 calc R U P A 1
C25A C 0.3848(11) 0.2964(17) 0.3878(8) 0.048(3) Uani 0.558(11) 1 d G . P A 1
H25A H 0.391175 0.261086 0.343045 0.058 Uiso 0.558(11) 1 calc R U P A 1
C24B C 0.3856(11) 0.422(2) 0.3918(6) 0.054(2) Uani 0.442(11) 1 d G U P A 2
C23B C 0.4199(11) 0.4768(13) 0.4611(7) 0.057(3) Uani 0.442(11) 1 d G U P A 2
H23B H 0.434893 0.564333 0.464935 0.068 Uiso 0.442(11) 1 calc R U P A 2
C22B C 0.4317(11) 0.4002(13) 0.5245(7) 0.058(4) Uani 0.442(11) 1 d G U P A 2
H22B H 0.454686 0.436510 0.570810 0.070 Uiso 0.442(11) 1 calc R U P A 2
C21B C 0.4093(12) 0.2693(12) 0.5187(11) 0.051(3) Uani 0.442(11) 1 d G . P A 2
C26B C 0.3750(15) 0.2150(14) 0.4495(14) 0.047(4) Uani 0.442(11) 1 d G . P A 2
H26B H 0.359958 0.127387 0.445613 0.057 Uiso 0.442(11) 1 calc R U P A 2
C25B C 0.3631(13) 0.292(2) 0.3861(10) 0.048(3) Uani 0.442(11) 1 d G . P A 2
H25B H 0.340164 0.255208 0.339737 0.058 Uiso 0.442(11) 1 calc R U P A 2
C27 C 0.2822(9) 0.5554(7) 0.2902(4) 0.075(3) Uani 1 1 d . . . . .
C28 C 0.3019(7) 0.6397(6) 0.2306(3) 0.061(3) Uani 1 1 d . . . . .
C29 C 0.2459(6) 0.7142(7) 0.1776(4) 0.065(2) Uani 1 1 d . . . . .
H29 H 0.186358 0.714523 0.174156 0.079 Uiso 1 1 calc R U . . .
C30 C 0.2836(7) 0.7886(7) 0.1297(4) 0.063(2) Uani 1 1 d . . . . .
H30 H 0.248835 0.841368 0.094222 0.075 Uiso 1 1 calc R U . . .
C31 C 0.3701(7) 0.7844(6) 0.1344(4) 0.062(2) Uani 1 1 d . . . . .
H31 H 0.393150 0.834228 0.101541 0.074 Uiso 1 1 calc R U . . .
C32 C 0.4262(6) 0.7083(6) 0.1867(3) 0.061(2) Uani 1 1 d . . . . .
H32 H 0.485635 0.706953 0.189877 0.073 Uiso 1 1 calc R U . . .
C33 C 0.3888(7) 0.6358(6) 0.2332(3) 0.058(2) Uani 1 1 d . . . . .
C34 C 0.4311(7) 0.5476(7) 0.2953(4) 0.061(3) Uani 1 1 d . . . . .
C35 C 0.3324(7) 0.1849(6) 0.6234(4) 0.064(2) Uani 1 1 d . . . . .
C36 C 0.1790(6) 0.2135(8) 0.6036(4) 0.082(3) Uani 1 1 d . . . . .
H36A H 0.180788 0.137849 0.635245 0.099 Uiso 1 1 calc R U . . .
H36B H 0.129513 0.204641 0.562030 0.099 Uiso 1 1 calc R U . . .
C37 C 0.1695(7) 0.3328(8) 0.6460(5) 0.107(3) Uani 1 1 d . . . . .
H37A H 0.117080 0.327625 0.663741 0.160 Uiso 1 1 calc R U . . .
H37B H 0.218204 0.340748 0.687427 0.160 Uiso 1 1 calc R U . . .
H37C H 0.167041 0.407394 0.614372 0.160 Uiso 1 1 calc R U . . .
O1 O 0.3342(4) 0.1512(5) 0.6864(3) 0.0786(18) Uani 1 1 d . . . . .
O2 O 0.2588(5) 0.2202(5) 0.5762(3) 0.0759(17) Uani 1 1 d . . . . .
O3 O 0.2134(5) 0.5330(6) 0.3052(3) 0.104(2) Uani 1 1 d . . . . .
O4 O 0.5043(5) 0.5155(6) 0.3145(3) 0.093(2) Uani 1 1 d . . . . .
N1 N 0.3627(5) 0.5061(5) 0.3280(3) 0.062(2) Uani 1 1 d . . . . .
N2 N 0.8285(5) 0.0709(6) 0.5988(3) 0.071(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.381(10) . ?
C1 C6 1.384(12) . ?
C1 N2 1.419(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.455(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.388(15) . ?
C4 H4 0.9300 . ?
C4 C5 1.287(14) . ?
C5 H5 0.9300 . ?
C5 C6 1.364(13) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.391(10) . ?
C7 C12 1.394(10) . ?
C8 C9 1.380(10) . ?
C8 N2 1.415(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.393(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.369(11) . ?
C11 H11 0.9300 . ?
C11 C12 1.372(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.395(9) . ?
C13 C18 1.400(10) . ?
C13 N2 1.400(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.371(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.396(10) . ?
C16 C17 1.407(9) . ?
C16 C19 1.455(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.367(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.343(10) . ?
C20 C21A 1.528(15) . ?
C20 C21B 1.529(18) . ?
C20 C35 1.498(10) . ?
C24A C23A 1.3900 . ?
C24A C25A 1.3900 . ?
C24A N1 1.434(14) . ?
C23A H23A 0.9300 . ?
C23A C22A 1.3900 . ?
C22A H22A 0.9300 . ?
C22A C21A 1.3900 . ?
C21A C26A 1.3900 . ?
C26A H26A 0.9300 . ?
C26A C25A 1.3900 . ?
C25A H25A 0.9300 . ?
C24B C23B 1.3900 . ?
C24B C25B 1.3900 . ?
C24B N1 1.440(17) . ?
C23B H23B 0.9300 . ?
C23B C22B 1.3900 . ?
C22B H22B 0.9300 . ?
C22B C21B 1.3900 . ?
C21B C26B 1.3900 . ?
C26B H26B 0.9300 . ?
C26B C25B 1.3900 . ?
C25B H25B 0.9300 . ?
C27 C28 1.489(10) . ?
C27 O3 1.204(10) . ?
C27 N1 1.403(11) . ?
C28 C29 1.394(10) . ?
C28 C33 1.367(10) . ?
C29 H29 0.9300 . ?
C29 C30 1.403(9) . ?
C30 H30 0.9300 . ?
C30 C31 1.353(10) . ?
C31 H31 0.9300 . ?
C31 C32 1.396(10) . ?
C32 H32 0.9300 . ?
C32 C33 1.368(9) . ?
C33 C34 1.498(10) . ?
C34 O4 1.180(9) . ?
C34 N1 1.419(10) . ?
C35 O1 1.209(8) . ?
C35 O2 1.339(9) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.483(10) . ?
C36 O2 1.465(9) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 120.3(10) . . ?
C2 C1 N2 121.5(9) . . ?
C6 C1 N2 118.2(9) . . ?
C1 C2 H2 121.0 . . ?
C1 C2 C3 118.1(10) . . ?
C3 C2 H2 121.0 . . ?
C2 C3 H3 122.0 . . ?
C4 C3 C2 116.0(11) . . ?
C4 C3 H3 122.0 . . ?
C3 C4 H4 117.5 . . ?
C5 C4 C3 124.9(14) . . ?
C5 C4 H4 117.5 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(14) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.6(11) . . ?
C5 C6 H6 119.7 . . ?
C8 C7 H7 119.7 . . ?
C8 C7 C12 120.5(7) . . ?
C12 C7 H7 119.7 . . ?
C7 C8 N2 119.3(7) . . ?
C9 C8 C7 119.5(7) . . ?
C9 C8 N2 121.1(7) . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.6(8) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.3(8) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.0(8) . . ?
C12 C11 H11 119.5 . . ?
C7 C12 H12 120.5 . . ?
C11 C12 C7 119.0(8) . . ?
C11 C12 H12 120.5 . . ?
C14 C13 C18 117.2(9) . . ?
C14 C13 N2 122.6(8) . . ?
N2 C13 C18 120.2(7) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(8) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 118.4 . . ?
C14 C15 C16 123.3(7) . . ?
C16 C15 H15 118.4 . . ?
C15 C16 C17 115.6(8) . . ?
C15 C16 C19 116.6(7) . . ?
C17 C16 C19 127.9(8) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 C16 121.8(8) . . ?
C18 C17 H17 119.1 . . ?
C13 C18 H18 119.2 . . ?
C17 C18 C13 121.7(7) . . ?
C17 C18 H18 119.2 . . ?
C20 C19 C16 131.1(7) . . ?
C19 C20 C21A 135.2(9) . . ?
C19 C20 C21B 122.9(10) . . ?
C19 C20 C35 114.5(7) . . ?
C35 C20 C21A 110.3(9) . . ?
C35 C20 C21B 122.5(10) . . ?
C23A C24A C25A 120.0 . . ?
C23A C24A N1 121.9(9) . . ?
C25A C24A N1 117.5(9) . . ?
C24A C23A H23A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C21A C22A C23A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C22A C21A C20 119.0(9) . . ?
C22A C21A C26A 120.0 . . ?
C26A C21A C20 120.8(9) . . ?
C21A C26A H26A 120.0 . . ?
C21A C26A C25A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C26A C25A C24A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C23B C24B C25B 120.0 . . ?
C23B C24B N1 119.3(12) . . ?
C25B C24B N1 120.2(12) . . ?
C24B C23B H23B 120.0 . . ?
C22B C23B C24B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C23B C22B C21B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C22B C21B C20 119.2(12) . . ?
C26B C21B C20 120.2(12) . . ?
C26B C21B C22B 120.0 . . ?
C21B C26B H26B 120.0 . . ?
C25B C26B C21B 120.0 . . ?
C25B C26B H26B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C26B C25B C24B 120.0 . . ?
C26B C25B H25B 120.0 . . ?
O3 C27 C28 129.2(11) . . ?
O3 C27 N1 125.7(8) . . ?
N1 C27 C28 105.1(9) . . ?
C29 C28 C27 129.4(10) . . ?
C33 C28 C27 109.5(9) . . ?
C33 C28 C29 121.1(7) . . ?
C28 C29 H29 121.6 . . ?
C28 C29 C30 116.8(8) . . ?
C30 C29 H29 121.6 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.7(8) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 118.7 . . ?
C30 C31 C32 122.6(7) . . ?
C32 C31 H31 118.7 . . ?
C31 C32 H32 121.9 . . ?
C33 C32 C31 116.3(8) . . ?
C33 C32 H32 121.9 . . ?
C28 C33 C32 122.5(7) . . ?
C28 C33 C34 108.5(7) . . ?
C32 C33 C34 129.0(9) . . ?
O4 C34 C33 129.7(9) . . ?
O4 C34 N1 125.5(8) . . ?
N1 C34 C33 104.8(8) . . ?
O1 C35 C20 125.1(9) . . ?
O1 C35 O2 122.3(8) . . ?
O2 C35 C20 112.7(7) . . ?
H36A C36 H36B 108.2 . . ?
C37 C36 H36A 109.7 . . ?
C37 C36 H36B 109.7 . . ?
O2 C36 H36A 109.7 . . ?
O2 C36 H36B 109.7 . . ?
O2 C36 C37 110.0(7) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 O2 C36 116.9(6) . . ?
C27 N1 C24A 116.4(8) . . ?
C27 N1 C24B 131.0(9) . . ?
C27 N1 C34 112.0(7) . . ?
C34 N1 C24A 131.6(9) . . ?
C34 N1 C24B 117.0(9) . . ?
C8 N2 C1 119.6(8) . . ?
C13 N2 C1 120.5(7) . . ?
C13 N2 C8 119.9(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 2.1(13) . . . . ?
C2 C1 C6 C5 -2.6(12) . . . . ?
C2 C1 N2 C8 -134.2(7) . . . . ?
C2 C1 N2 C13 47.8(10) . . . . ?
C2 C3 C4 C5 -4.3(17) . . . . ?
C3 C4 C5 C6 3.0(18) . . . . ?
C4 C5 C6 C1 0.6(14) . . . . ?
C6 C1 C2 C3 1.1(11) . . . . ?
C6 C1 N2 C8 44.6(9) . . . . ?
C6 C1 N2 C13 -133.5(7) . . . . ?
C7 C8 C9 C10 0.7(12) . . . . ?
C7 C8 N2 C1 46.8(10) . . . . ?
C7 C8 N2 C13 -135.1(8) . . . . ?
C8 C7 C12 C11 -1.1(12) . . . . ?
C8 C9 C10 C11 -1.0(13) . . . . ?
C9 C8 N2 C1 -132.3(8) . . . . ?
C9 C8 N2 C13 45.8(10) . . . . ?
C9 C10 C11 C12 0.2(14) . . . . ?
C10 C11 C12 C7 0.9(13) . . . . ?
C12 C7 C8 C9 0.4(12) . . . . ?
C12 C7 C8 N2 -178.7(7) . . . . ?
C13 C14 C15 C16 0.0(11) . . . . ?
C14 C13 C18 C17 1.4(10) . . . . ?
C14 C13 N2 C1 32.5(10) . . . . ?
C14 C13 N2 C8 -145.6(6) . . . . ?
C14 C15 C16 C17 0.5(10) . . . . ?
C14 C15 C16 C19 -179.3(6) . . . . ?
C15 C16 C17 C18 0.0(9) . . . . ?
C15 C16 C19 C20 171.1(7) . . . . ?
C16 C17 C18 C13 -1.0(11) . . . . ?
C16 C19 C20 C21A -0.2(15) . . . . ?
C16 C19 C20 C21B -1.9(13) . . . . ?
C16 C19 C20 C35 -178.2(6) . . . . ?
C17 C16 C19 C20 -8.6(12) . . . . ?
C18 C13 C14 C15 -1.0(10) . . . . ?
C18 C13 N2 C1 -146.8(7) . . . . ?
C18 C13 N2 C8 35.1(10) . . . . ?
C19 C16 C17 C18 179.7(7) . . . . ?
C19 C20 C21A C22A -116.0(10) . . . . ?
C19 C20 C21A C26A 58.9(13) . . . . ?
C19 C20 C21B C22B -88.3(12) . . . . ?
C19 C20 C21B C26B 101.0(11) . . . . ?
C19 C20 C35 O1 13.8(10) . . . . ?
C19 C20 C35 O2 -165.9(6) . . . . ?
C20 C21A C26A C25A -174.8(11) . . . . ?
C20 C21B C26B C25B 170.6(14) . . . . ?
C20 C35 O2 C36 178.4(5) . . . . ?
C24A C23A C22A C21A 0.0 . . . . ?
C23A C24A C25A C26A 0.0 . . . . ?
C23A C24A N1 C27 -74.7(10) . . . . ?
C23A C24A N1 C34 104.3(10) . . . . ?
C23A C22A C21A C20 174.9(11) . . . . ?
C23A C22A C21A C26A 0.0 . . . . ?
C22A C21A C26A C25A 0.0 . . . . ?
C21A C20 C35 O1 -164.7(8) . . . . ?
C21A C20 C35 O2 15.6(9) . . . . ?
C21A C26A C25A C24A 0.0 . . . . ?
C25A C24A C23A C22A 0.0 . . . . ?
C25A C24A N1 C27 114.6(8) . . . . ?
C25A C24A N1 C34 -66.4(11) . . . . ?
C24B C23B C22B C21B 0.0 . . . . ?
C23B C24B C25B C26B 0.0 . . . . ?
C23B C24B N1 C27 -100.1(12) . . . . ?
C23B C24B N1 C34 80.5(11) . . . . ?
C23B C22B C21B C20 -170.7(13) . . . . ?
C23B C22B C21B C26B 0.0 . . . . ?
C22B C21B C26B C25B 0.0 . . . . ?
C21B C20 C35 O1 -162.5(10) . . . . ?
C21B C20 C35 O2 17.8(11) . . . . ?
C21B C26B C25B C24B 0.0 . . . . ?
C25B C24B C23B C22B 0.0 . . . . ?
C25B C24B N1 C27 71.5(14) . . . . ?
C25B C24B N1 C34 -107.9(10) . . . . ?
C27 C28 C29 C30 177.7(6) . . . . ?
C27 C28 C33 C32 -177.2(6) . . . . ?
C27 C28 C33 C34 0.0(8) . . . . ?
C28 C27 N1 C24A 176.6(7) . . . . ?
C28 C27 N1 C24B 178.0(10) . . . . ?
C28 C27 N1 C34 -2.6(7) . . . . ?
C28 C29 C30 C31 1.6(10) . . . . ?
C28 C33 C34 O4 177.7(9) . . . . ?
C28 C33 C34 N1 -1.5(7) . . . . ?
C29 C28 C33 C32 3.1(11) . . . . ?
C29 C28 C33 C34 -179.7(6) . . . . ?
C29 C30 C31 C32 -0.6(11) . . . . ?
C30 C31 C32 C33 0.8(10) . . . . ?
C31 C32 C33 C28 -2.0(10) . . . . ?
C31 C32 C33 C34 -178.6(6) . . . . ?
C32 C33 C34 O4 -5.3(13) . . . . ?
C32 C33 C34 N1 175.5(6) . . . . ?
C33 C28 C29 C30 -2.8(10) . . . . ?
C33 C34 N1 C24A -176.4(9) . . . . ?
C33 C34 N1 C24B -177.9(9) . . . . ?
C33 C34 N1 C27 2.6(7) . . . . ?
C35 C20 C21A C22A 62.0(10) . . . . ?
C35 C20 C21A C26A -123.2(8) . . . . ?
C35 C20 C21B C22B 87.7(13) . . . . ?
C35 C20 C21B C26B -83.0(11) . . . . ?
C37 C36 O2 C35 83.2(8) . . . . ?
O1 C35 O2 C36 -1.3(10) . . . . ?
O3 C27 C28 C29 0.3(13) . . . . ?
O3 C27 C28 C33 -179.3(8) . . . . ?
O3 C27 N1 C24A -2.6(12) . . . . ?
O3 C27 N1 C24B -1.2(15) . . . . ?
O3 C27 N1 C34 178.2(8) . . . . ?
O4 C34 N1 C24A 4.3(14) . . . . ?
O4 C34 N1 C24B 2.8(13) . . . . ?
O4 C34 N1 C27 -176.7(8) . . . . ?
N1 C24A C23A C22A -170.5(11) . . . . ?
N1 C24A C25A C26A 170.9(10) . . . . ?
N1 C24B C23B C22B 171.6(13) . . . . ?
N1 C24B C25B C26B -171.5(13) . . . . ?
N1 C27 C28 C29 -178.8(6) . . . . ?
N1 C27 C28 C33 1.5(8) . . . . ?
N2 C1 C2 C3 179.8(7) . . . . ?
N2 C1 C6 C5 178.6(7) . . . . ?
N2 C8 C9 C10 179.8(7) . . . . ?
N2 C13 C14 C15 179.7(6) . . . . ?
N2 C13 C18 C17 -179.2(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT340_TP                  
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0129 Ang.  
RESPONSE: 'This is due to poor quality data of weakly diffracted 	   crystals.'
;
# start Validation Reply Form
_vrf_THETM01_TP                  
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE:RESPONSE: 'This is due to the use of the OMIT command in the      
          refinement process. Data at higher angles 2 theta = 43  
          were omitted because I/sigma dropped below 3
          indicating that the data were no longer reliable for 
          refinement purposes. This approach was taken to ensure 
          the accuracy and quality of the refinement process'
;
