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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_KB1294_0m
_database_code_depnum_ccdc_archive 'CCDC 2324618'
loop_
_audit_author_name
_audit_author_address
'Balasubramani Alagesan'
;University of Hyderabad
India
;
_audit_update_record             
;
2024-01-10 deposited with the CCDC.	2024-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H28 N4 O2'
_chemical_formula_sum            'C37 H28 N4 O2'
_chemical_formula_weight         560.63

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5486(18)
_cell_length_b                   9.8277(19)
_cell_length_c                   16.757(3)
_cell_angle_alpha                103.234(6)
_cell_angle_beta                 103.776(5)
_cell_angle_gamma                97.299(6)
_cell_volume                     1459.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    9153
_cell_measurement_theta_min      2.169
_cell_measurement_theta_max      29.5595

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_F_000             588
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6742
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29082
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.169
_diffrn_reflns_theta_max         30.503
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8710
_reflns_number_gt                5031
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0582P)²+0.1742P] 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         8710
_refine_ls_number_parameters     390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1388
_refine_ls_wR_factor_gt          0.1130
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.2013(2) 1.1882(2) 0.92756(11) 0.0808(5) Uani 1 1 d . . . . .
H1 H 1.183389 1.154862 0.972522 0.097 Uiso 1 1 calc R U . . .
C2 C 1.2685(3) 1.3279(2) 0.94172(14) 0.1002(7) Uani 1 1 d . . . . .
H2 H 1.296545 1.387978 0.996798 0.120 Uiso 1 1 calc R U . . .
C3 C 1.2947(2) 1.3795(2) 0.87673(14) 0.0833(6) Uani 1 1 d . . . . .
H3 H 1.341037 1.473611 0.887449 0.100 Uiso 1 1 calc R U . . .
C4 C 1.25226(19) 1.2919(2) 0.79585(13) 0.0758(5) Uani 1 1 d . . . . .
H4 H 1.268389 1.326934 0.751076 0.091 Uiso 1 1 calc R U . . .
C5 C 1.18543(17) 1.15138(19) 0.77984(11) 0.0659(4) Uani 1 1 d . . . . .
H5 H 1.156836 1.092345 0.724455 0.079 Uiso 1 1 calc R U . . .
C6 C 1.16108(15) 1.09858(16) 0.84591(9) 0.0524(3) Uani 1 1 d . . . . .
C7 C 1.00823(15) 0.85862(16) 0.75705(8) 0.0503(3) Uani 1 1 d . . . . .
C8 C 0.97058(14) 0.72748(15) 0.78186(8) 0.0461(3) Uani 1 1 d . . . . .
C9 C 1.04438(15) 0.76301(16) 0.87226(8) 0.0505(3) Uani 1 1 d . . . . .
C10 C 1.0571(2) 0.6711(2) 0.93258(10) 0.0728(5) Uani 1 1 d . . . . .
H10A H 0.963583 0.647179 0.942865 0.109 Uiso 1 1 calc R U . . .
H10B H 1.128489 0.721687 0.985474 0.109 Uiso 1 1 calc R U . . .
H10C H 1.087537 0.585466 0.908080 0.109 Uiso 1 1 calc R U . . .
C11 C 0.87997(14) 0.60261(15) 0.72753(8) 0.0443(3) Uani 1 1 d . . . . .
C12 C 0.83079(14) 0.48649(15) 0.76425(8) 0.0462(3) Uani 1 1 d . . . . .
C13 C 0.73003(16) 0.50157(16) 0.81162(9) 0.0535(3) Uani 1 1 d . . . . .
H13 H 0.697334 0.587180 0.823609 0.064 Uiso 1 1 calc R U . . .
C14 C 0.67775(19) 0.39069(18) 0.84116(10) 0.0646(4) Uani 1 1 d . . . . .
H14 H 0.608503 0.401202 0.871736 0.077 Uiso 1 1 calc R U . . .
C15 C 0.7279(2) 0.26478(19) 0.82543(11) 0.0710(5) Uani 1 1 d . . . . .
H15 H 0.693436 0.190603 0.845908 0.085 Uiso 1 1 calc R U . . .
C16 C 0.8292(2) 0.2487(2) 0.77937(12) 0.0728(5) Uani 1 1 d . . . . .
H16 H 0.863404 0.163644 0.769022 0.087 Uiso 1 1 calc R U . . .
C17 C 0.88016(17) 0.35829(18) 0.74843(10) 0.0604(4) Uani 1 1 d . . . . .
H17 H 0.947847 0.346355 0.716869 0.072 Uiso 1 1 calc R U . . .
C18 C 0.83582(14) 0.58356(15) 0.63764(8) 0.0469(3) Uani 1 1 d . . . . .
H18 H 0.885901 0.651125 0.618374 0.056 Uiso 1 1 calc R U . . .
C19 C 0.72965(13) 0.47973(14) 0.57459(8) 0.0417(3) Uani 1 1 d . . . . .
C20 C 0.62296(13) 0.37431(14) 0.58713(8) 0.0434(3) Uani 1 1 d . . . . .
H20 H 0.622672 0.377306 0.642962 0.052 Uiso 1 1 calc R U . . .
C21 C 0.52373(13) 0.27187(14) 0.52409(7) 0.0413(3) Uani 1 1 d . . . . .
C22 C 0.60667(13) 0.36122(14) 0.42502(8) 0.0416(3) Uani 1 1 d . . . . .
C23 C 0.71279(13) 0.46749(14) 0.48510(8) 0.0416(3) Uani 1 1 d . . . . .
C24 C 0.78548(14) 0.53338(15) 0.43448(8) 0.0470(3) Uani 1 1 d . . . . .
C25 C 0.91227(16) 0.65553(17) 0.46110(10) 0.0598(4) Uani 1 1 d . . . . .
H25A H 0.932496 0.676755 0.411363 0.090 Uiso 1 1 calc R U . . .
H25B H 0.997288 0.630773 0.494078 0.090 Uiso 1 1 calc R U . . .
H25C H 0.888470 0.737519 0.494973 0.090 Uiso 1 1 calc R U . . .
C26 C 0.41988(13) 0.15804(14) 0.53433(8) 0.0430(3) Uani 1 1 d . . . . .
C27 C 0.44354(16) 0.12176(16) 0.61121(9) 0.0549(4) Uani 1 1 d . . . . .
H27 H 0.525936 0.169613 0.655886 0.066 Uiso 1 1 calc R U . . .
C28 C 0.34664(18) 0.01592(18) 0.62216(10) 0.0631(4) Uani 1 1 d . . . . .
H28 H 0.363543 -0.006844 0.674092 0.076 Uiso 1 1 calc R U . . .
C29 C 0.22476(18) -0.05626(18) 0.55633(12) 0.0670(4) Uani 1 1 d . . . . .
H29 H 0.158695 -0.127023 0.563920 0.080 Uiso 1 1 calc R U . . .
C30 C 0.20107(17) -0.02350(19) 0.47953(11) 0.0684(5) Uani 1 1 d . . . . .
H30 H 0.119171 -0.072913 0.434934 0.082 Uiso 1 1 calc R U . . .
C31 C 0.29806(15) 0.08252(16) 0.46784(9) 0.0555(4) Uani 1 1 d . . . . .
H31 H 0.281616 0.103247 0.415326 0.067 Uiso 1 1 calc R U . . .
C32 C 0.53824(15) 0.26584(15) 0.26531(8) 0.0459(3) Uani 1 1 d . . . . .
C33 C 0.39584(15) 0.19542(15) 0.25045(8) 0.0498(3) Uani 1 1 d . . . . .
H33 H 0.348378 0.210089 0.293266 0.060 Uiso 1 1 calc R U . . .
C34 C 0.32449(16) 0.10257(16) 0.17090(9) 0.0551(4) Uani 1 1 d . . . . .
H34 H 0.228459 0.055224 0.160265 0.066 Uiso 1 1 calc R U . . .
C35 C 0.39461(19) 0.08019(19) 0.10792(10) 0.0693(5) Uani 1 1 d . . . . .
H35 H 0.346301 0.017732 0.054766 0.083 Uiso 1 1 calc R U . . .
C36 C 0.5368(2) 0.1504(2) 0.12348(10) 0.0827(6) Uani 1 1 d . . . . .
H36 H 0.584286 0.134774 0.080726 0.099 Uiso 1 1 calc R U . . .
C37 C 0.60953(18) 0.2441(2) 0.20239(9) 0.0669(5) Uani 1 1 d . . . . .
H37 H 0.705368 0.291677 0.212721 0.080 Uiso 1 1 calc R U . . .
N1 N 1.09462(13) 0.95466(13) 0.83214(7) 0.0526(3) Uani 1 1 d . . . . .
N2 N 1.11602(13) 0.89425(14) 0.90089(7) 0.0563(3) Uani 1 1 d . . . . .
N3 N 0.61420(12) 0.36266(12) 0.34623(7) 0.0477(3) Uani 1 1 d . . . . .
N4 N 0.72733(13) 0.47107(13) 0.35193(7) 0.0529(3) Uani 1 1 d . . . . .
O1 O 0.97112(13) 0.88661(12) 0.68787(6) 0.0709(3) Uani 1 1 d . . . . .
O2 O 0.51041(9) 0.26285(10) 0.43864(5) 0.0459(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(3) . ?
C1 C6 1.381(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.363(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.363(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.380(2) . ?
C5 H5 0.9300 . ?
C6 N1 1.4174(18) . ?
C7 O1 1.2331(16) . ?
C7 N1 1.3851(16) . ?
C7 C8 1.470(2) . ?
C8 C11 1.3882(18) . ?
C8 C9 1.4492(17) . ?
C9 N2 1.3030(18) . ?
C9 C10 1.497(2) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C18 1.4247(17) . ?
C11 C12 1.4914(19) . ?
C12 C13 1.387(2) . ?
C12 C17 1.392(2) . ?
C13 C14 1.381(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.375(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.376(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.382(2) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.3852(17) . ?
C18 H18 0.9300 . ?
C19 C23 1.4445(17) . ?
C19 C20 1.4452(18) . ?
C20 C21 1.3495(17) . ?
C20 H20 0.9300 . ?
C21 O2 1.3882(14) . ?
C21 C26 1.4666(18) . ?
C22 N3 1.3424(16) . ?
C22 O2 1.3441(15) . ?
C22 C23 1.3766(17) . ?
C23 C24 1.4277(18) . ?
C24 N4 1.3254(17) . ?
C24 C25 1.4947(18) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C31 1.3893(18) . ?
C26 C27 1.3894(19) . ?
C27 C28 1.377(2) . ?
C27 H27 0.9300 . ?
C28 C29 1.377(2) . ?
C28 H28 0.9300 . ?
C29 C30 1.371(2) . ?
C29 H29 0.9300 . ?
C30 C31 1.384(2) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C37 1.377(2) . ?
C32 C33 1.3823(19) . ?
C32 N3 1.4268(16) . ?
C33 C34 1.3880(18) . ?
C33 H33 0.9300 . ?
C34 C35 1.371(2) . ?
C34 H34 0.9300 . ?
C35 C36 1.377(2) . ?
C35 H35 0.9300 . ?
C36 C37 1.386(2) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
N1 N2 1.3977(16) . ?
N3 N4 1.3867(15) . ?

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 119.30(18) . . ?
C2 C1 H1 120.4 . . ?
C6 C1 H1 120.4 . . ?
C3 C2 C1 121.41(19) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 119.31(19) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 120.53(18) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 120.09(16) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 119.32(16) . . ?
C5 C6 N1 121.70(13) . . ?
C1 C6 N1 118.97(15) . . ?
O1 C7 N1 124.71(14) . . ?
O1 C7 C8 130.89(12) . . ?
N1 C7 C8 104.34(11) . . ?
C11 C8 C9 130.48(13) . . ?
C11 C8 C7 125.06(12) . . ?
C9 C8 C7 104.44(11) . . ?
N2 C9 C8 111.77(13) . . ?
N2 C9 C10 118.02(12) . . ?
C8 C9 C10 130.06(14) . . ?
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 . . ?
C8 C11 C18 120.90(12) . . ?
C8 C11 C12 119.13(11) . . ?
C18 C11 C12 119.97(11) . . ?
C13 C12 C17 118.64(14) . . ?
C13 C12 C11 120.72(13) . . ?
C17 C12 C11 120.58(13) . . ?
C14 C13 C12 120.66(15) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C13 120.12(16) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 119.95(16) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 120.25(17) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C12 120.37(16) . . ?
C16 C17 H17 119.8 . . ?
C12 C17 H17 119.8 . . ?
C19 C18 C11 129.84(13) . . ?
C19 C18 H18 115.1 . . ?
C11 C18 H18 115.1 . . ?
C18 C19 C23 121.73(12) . . ?
C18 C19 C20 126.66(12) . . ?
C23 C19 C20 111.61(10) . . ?
C21 C20 C19 125.07(12) . . ?
C21 C20 H20 117.5 . . ?
C19 C20 H20 117.5 . . ?
C20 C21 O2 121.86(11) . . ?
C20 C21 C26 126.65(12) . . ?
O2 C21 C26 111.49(10) . . ?
N3 C22 O2 122.01(11) . . ?
N3 C22 C23 110.24(11) . . ?
O2 C22 C23 127.69(11) . . ?
C22 C23 C24 102.99(11) . . ?
C22 C23 C19 119.36(11) . . ?
C24 C23 C19 137.50(11) . . ?
N4 C24 C23 111.51(11) . . ?
N4 C24 C25 118.49(12) . . ?
C23 C24 C25 129.99(12) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C27 118.47(13) . . ?
C31 C26 C21 121.42(12) . . ?
C27 C26 C21 120.10(11) . . ?
C28 C27 C26 120.89(13) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C29 C28 C27 120.09(15) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C28 119.79(14) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 120.55(14) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C26 120.19(14) . . ?
C30 C31 H31 119.9 . . ?
C26 C31 H31 119.9 . . ?
C37 C32 C33 120.72(13) . . ?
C37 C32 N3 118.71(12) . . ?
C33 C32 N3 120.57(12) . . ?
C32 C33 C34 119.23(13) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
C35 C34 C33 120.45(14) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 119.88(14) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C37 120.50(16) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C32 C37 C36 119.22(15) . . ?
C32 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?
C7 N1 N2 112.15(12) . . ?
C7 N1 C6 128.86(12) . . ?
N2 N1 C6 118.98(11) . . ?
C9 N2 N1 107.28(11) . . ?
C22 N3 N4 109.28(10) . . ?
C22 N3 C32 130.61(11) . . ?
N4 N3 C32 119.73(11) . . ?
C24 N4 N3 105.97(11) . . ?
C22 O2 C21 114.34(9) . . ?

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
C6 C1 C2 C3 0.6(4) . . . . ?
C1 C2 C3 C4 0.7(4) . . . . ?
C2 C3 C4 C5 -1.0(3) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C4 C5 C6 C1 1.3(3) . . . . ?
C4 C5 C6 N1 -179.17(15) . . . . ?
C2 C1 C6 C5 -1.6(3) . . . . ?
C2 C1 C6 N1 178.85(18) . . . . ?
O1 C7 C8 C11 0.1(3) . . . . ?
N1 C7 C8 C11 177.44(13) . . . . ?
O1 C7 C8 C9 -178.17(16) . . . . ?
N1 C7 C8 C9 -0.86(14) . . . . ?
C11 C8 C9 N2 -177.74(14) . . . . ?
C7 C8 C9 N2 0.44(16) . . . . ?
C11 C8 C9 C10 6.8(3) . . . . ?
C7 C8 C9 C10 -175.02(16) . . . . ?
C9 C8 C11 C18 -170.79(13) . . . . ?
C7 C8 C11 C18 11.4(2) . . . . ?
C9 C8 C11 C12 8.2(2) . . . . ?
C7 C8 C11 C12 -169.65(13) . . . . ?
C8 C11 C12 C13 70.79(17) . . . . ?
C18 C11 C12 C13 -110.22(15) . . . . ?
C8 C11 C12 C17 -112.10(15) . . . . ?
C18 C11 C12 C17 66.89(17) . . . . ?
C17 C12 C13 C14 -1.2(2) . . . . ?
C11 C12 C13 C14 176.00(12) . . . . ?
C12 C13 C14 C15 1.5(2) . . . . ?
C13 C14 C15 C16 -0.7(3) . . . . ?
C14 C15 C16 C17 -0.3(3) . . . . ?
C15 C16 C17 C12 0.6(2) . . . . ?
C13 C12 C17 C16 0.1(2) . . . . ?
C11 C12 C17 C16 -177.06(13) . . . . ?
C8 C11 C18 C19 -168.52(14) . . . . ?
C12 C11 C18 C19 12.5(2) . . . . ?
C11 C18 C19 C23 -172.12(14) . . . . ?
C11 C18 C19 C20 8.9(2) . . . . ?
C18 C19 C20 C21 -177.93(14) . . . . ?
C23 C19 C20 C21 3.04(19) . . . . ?
C19 C20 C21 O2 -3.3(2) . . . . ?
C19 C20 C21 C26 176.06(13) . . . . ?
N3 C22 C23 C24 -0.05(15) . . . . ?
O2 C22 C23 C24 177.16(13) . . . . ?
N3 C22 C23 C19 -176.45(12) . . . . ?
O2 C22 C23 C19 0.8(2) . . . . ?
C18 C19 C23 C22 179.20(13) . . . . ?
C20 C19 C23 C22 -1.72(18) . . . . ?
C18 C19 C23 C24 4.4(3) . . . . ?
C20 C19 C23 C24 -176.53(15) . . . . ?
C22 C23 C24 N4 -0.12(16) . . . . ?
C19 C23 C24 N4 175.24(15) . . . . ?
C22 C23 C24 C25 -179.47(15) . . . . ?
C19 C23 C24 C25 -4.1(3) . . . . ?
C20 C21 C26 C31 162.55(14) . . . . ?
O2 C21 C26 C31 -18.06(18) . . . . ?
C20 C21 C26 C27 -18.7(2) . . . . ?
O2 C21 C26 C27 160.74(12) . . . . ?
C31 C26 C27 C28 -1.6(2) . . . . ?
C21 C26 C27 C28 179.52(14) . . . . ?
C26 C27 C28 C29 0.4(3) . . . . ?
C27 C28 C29 C30 0.7(3) . . . . ?
C28 C29 C30 C31 -0.6(3) . . . . ?
C29 C30 C31 C26 -0.7(3) . . . . ?
C27 C26 C31 C30 1.8(2) . . . . ?
C21 C26 C31 C30 -179.39(14) . . . . ?
C37 C32 C33 C34 -0.4(2) . . . . ?
N3 C32 C33 C34 179.59(13) . . . . ?
C32 C33 C34 C35 0.4(2) . . . . ?
C33 C34 C35 C36 -0.1(3) . . . . ?
C34 C35 C36 C37 -0.2(3) . . . . ?
C33 C32 C37 C36 0.0(3) . . . . ?
N3 C32 C37 C36 -179.92(16) . . . . ?
C35 C36 C37 C32 0.3(3) . . . . ?
O1 C7 N1 N2 178.56(14) . . . . ?
C8 C7 N1 N2 1.04(15) . . . . ?
O1 C7 N1 C6 -2.2(2) . . . . ?
C8 C7 N1 C6 -179.67(13) . . . . ?
C5 C6 N1 C7 -20.5(2) . . . . ?
C1 C6 N1 C7 159.05(17) . . . . ?
C5 C6 N1 N2 158.80(14) . . . . ?
C1 C6 N1 N2 -21.7(2) . . . . ?
C8 C9 N2 N1 0.18(16) . . . . ?
C10 C9 N2 N1 176.24(13) . . . . ?
C7 N1 N2 C9 -0.80(17) . . . . ?
C6 N1 N2 C9 179.83(13) . . . . ?
O2 C22 N3 N4 -177.20(12) . . . . ?
C23 C22 N3 N4 0.20(16) . . . . ?
O2 C22 N3 C32 -4.5(2) . . . . ?
C23 C22 N3 C32 172.93(13) . . . . ?
C37 C32 N3 C22 -146.93(16) . . . . ?
C33 C32 N3 C22 33.1(2) . . . . ?
C37 C32 N3 N4 25.2(2) . . . . ?
C33 C32 N3 N4 -154.79(14) . . . . ?
C23 C24 N4 N3 0.23(16) . . . . ?
C25 C24 N4 N3 179.67(13) . . . . ?
C22 N3 N4 C24 -0.26(16) . . . . ?
C32 N3 N4 C24 -173.91(12) . . . . ?
N3 C22 O2 C21 176.25(12) . . . . ?
C23 C22 O2 C21 -0.67(19) . . . . ?
C20 C21 O2 C22 1.83(18) . . . . ?
C26 C21 O2 C22 -177.59(11) . . . . ?

_refine_diff_density_max         0.159
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.035



####################################################################### 
# 
# 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_kb1089_0m
_database_code_depnum_ccdc_archive 'CCDC 2324619'
loop_
_audit_author_name
_audit_author_address
'Balasubramani Alagesan'
;University of Hyderabad
India
;
_audit_update_record             
;
2024-01-10 deposited with the CCDC.	2024-07-11 downloaded from the CCDC.
;
_audit_creation_date             2023-07-27
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H32 N4 O2'
_chemical_formula_sum            'C41 H32 N4 O2'
_chemical_formula_weight         612.70
_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                   9.341(7)
_cell_length_b                   11.471(8)
_cell_length_c                   15.177(11)
_cell_angle_alpha                88.237(13)
_cell_angle_beta                 77.033(15)
_cell_angle_gamma                83.309(13)
_cell_volume                     1573.9(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6906
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      22.602
_cell_measurement_theta_min      2.252
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.994
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic brownish brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0962
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34293
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.526
_diffrn_reflns_theta_min         1.377
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3876
_reflns_number_total             9447
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         9447
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1911
_refine_ls_R_factor_gt           0.0665
_refine_ls_restrained_S_all      1.003
_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)+(0.1021P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1518
_refine_ls_wR_factor_ref         0.2147
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C19(H19), C31(H31)
2.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C33(H33A,H33B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C8(H8), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29),
  C34(H34), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41)
;
_atom_sites_solution_hydrogens   mixed
_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 0.10920(18) 0.72422(12) 0.67396(10) 0.0704(5) Uani 1 1 d . . . . .
O20 O 0.49730(15) 0.23840(12) 0.43986(9) 0.0517(4) Uani 1 1 d . . . . .
N1 N 0.3880(2) 0.36207(15) 0.34102(11) 0.0542(5) Uani 1 1 d . . . . .
N2 N 0.05240(19) 0.76325(14) 0.82761(11) 0.0541(5) Uani 1 1 d . . . . .
N3 N 0.2940(2) 0.46528(16) 0.34535(12) 0.0661(6) Uani 1 1 d . . . . .
N4 N 0.06915(19) 0.70627(15) 0.90811(11) 0.0551(5) Uani 1 1 d . . . . .
C1 C 0.4988(3) 0.1683(2) 0.10272(16) 0.0740(7) Uani 1 1 d . . . . .
H1 H 0.522783 0.124442 0.049877 0.089 Uiso 1 1 calc R U . . .
C2 C 0.5925(3) 0.1588(2) 0.16098(16) 0.0666(7) Uani 1 1 d . . . . .
H2 H 0.680114 0.108627 0.147312 0.080 Uiso 1 1 calc R U . . .
C3 C 0.5578(3) 0.22308(19) 0.23975(14) 0.0574(6) Uani 1 1 d . . . . .
H3 H 0.621566 0.216671 0.279153 0.069 Uiso 1 1 calc R U . . .
C4 C 0.4284(2) 0.29645(18) 0.25929(13) 0.0506(5) Uani 1 1 d . . . . .
C5 C 0.4134(2) 0.33646(17) 0.42349(13) 0.0464(5) Uani 1 1 d . . . . .
C6 C 0.3391(2) 0.42063(16) 0.48437(13) 0.0457(5) Uani 1 1 d . . . . .
C7 C 0.3449(2) 0.40715(16) 0.57812(13) 0.0434(5) Uani 1 1 d . . . . .
C8 C 0.2695(2) 0.48890(17) 0.64222(13) 0.0484(5) Uani 1 1 d . . . . .
H8 H 0.224739 0.555587 0.618529 0.058 Uiso 1 1 calc R U . . .
C9 C 0.2485(2) 0.48866(17) 0.73772(13) 0.0434(5) Uani 1 1 d . . . . .
C10 C 0.1734(2) 0.58343(17) 0.78889(13) 0.0454(5) Uani 1 1 d . . . . .
C11 C 0.1112(2) 0.69367(18) 0.75213(14) 0.0504(5) Uani 1 1 d . . . . .
C12 C -0.0099(2) 0.88216(18) 0.83168(15) 0.0518(5) Uani 1 1 d . . . . .
C13 C -0.0754(3) 0.9319(2) 0.91394(18) 0.0870(9) Uani 1 1 d . . . . .
H13 H -0.080381 0.887242 0.966518 0.104 Uiso 1 1 calc R U . . .
C14 C -0.1343(4) 1.0489(3) 0.9187(2) 0.0993(10) Uani 1 1 d . . . . .
H14 H -0.179353 1.081761 0.974756 0.119 Uiso 1 1 calc R U . . .
C15 C -0.1272(3) 1.1160(2) 0.8433(2) 0.0798(8) Uani 1 1 d . . . . .
H15 H -0.166721 1.194409 0.847071 0.096 Uiso 1 1 calc R U . . .
C16 C 0.3696(3) 0.2426(2) 0.12224(16) 0.0751(7) Uani 1 1 d . . . . .
H16 H 0.306726 0.249301 0.082294 0.090 Uiso 1 1 calc R U . . .
C17 C 0.3327(3) 0.3073(2) 0.20080(15) 0.0652(6) Uani 1 1 d . . . . .
H17 H 0.245017 0.357361 0.214380 0.078 Uiso 1 1 calc R U . . .
C18 C 0.2646(3) 0.50068(18) 0.43038(15) 0.0590(6) Uani 1 1 d . . . . .
C19 C 0.1654(3) 0.6098(2) 0.45616(16) 0.0827(9) Uani 1 1 d . . . . .
H19 H 0.147043 0.631240 0.520052 0.099 Uiso 1 1 calc R U . . .
C20 C 0.1601(4) 0.7076(3) 0.3936(3) 0.0891(10) Uani 1 1 d . . . . .
C21 C 0.0411(4) 0.6429(3) 0.4121(4) 0.1123(14) Uani 1 1 d . . . . .
C22 C 0.3025(2) 0.38190(17) 0.78542(13) 0.0462(5) Uani 1 1 d . . . . .
C23 C 0.2211(3) 0.28662(19) 0.79985(14) 0.0578(6) Uani 1 1 d . . . . .
H23 H 0.132748 0.290515 0.780737 0.069 Uiso 1 1 calc R U . . .
C24 C 0.2688(3) 0.1869(2) 0.84182(17) 0.0737(7) Uani 1 1 d . . . . .
H24 H 0.212778 0.123875 0.851038 0.088 Uiso 1 1 calc R U . . .
C25 C 0.3979(4) 0.1799(2) 0.87005(17) 0.0827(9) Uani 1 1 d . . . . .
H25 H 0.430503 0.111876 0.898107 0.099 Uiso 1 1 calc R U . . .
C26 C 0.4802(3) 0.2735(3) 0.85704(17) 0.0761(8) Uani 1 1 d . . . . .
H26 H 0.567584 0.268749 0.877252 0.091 Uiso 1 1 calc R U . . .
C27 C 0.4340(3) 0.3747(2) 0.81408(15) 0.0595(6) Uani 1 1 d . . . . .
H27 H 0.490871 0.437267 0.804597 0.071 Uiso 1 1 calc R U . . .
C28 C -0.0619(3) 1.0671(2) 0.7626(2) 0.0897(9) Uani 1 1 d . . . . .
H28 H -0.056415 1.112682 0.710467 0.108 Uiso 1 1 calc R U . . .
C29 C -0.0025(3) 0.9501(2) 0.75550(17) 0.0781(8) Uani 1 1 d . . . . .
H29 H 0.042115 0.918038 0.699106 0.094 Uiso 1 1 calc R U . . .
C30 C 0.1396(2) 0.60236(18) 0.88624(13) 0.0486(5) Uani 1 1 d . . . . .
C31 C 0.1788(2) 0.52590(18) 0.95922(13) 0.0523(5) Uani 1 1 d . . . . .
H31 H 0.167739 0.442543 0.954599 0.063 Uiso 1 1 calc R U . . .
C32 C 0.1508(3) 0.5729(2) 1.05288(15) 0.0682(7) Uani 1 1 d . . . . .
H32A H 0.106788 0.653621 1.062948 0.082 Uiso 1 1 calc R U . . .
H32B H 0.120566 0.519748 1.102762 0.082 Uiso 1 1 calc R U . . .
C33 C 0.3038(3) 0.5525(2) 0.99948(18) 0.0788(8) Uani 1 1 d . . . . .
H33A H 0.367215 0.486655 1.016551 0.095 Uiso 1 1 calc R U . . .
H33B H 0.353434 0.620559 0.976728 0.095 Uiso 1 1 calc R U . . .
C34 C 0.4364(2) 0.30087(17) 0.59360(13) 0.0472(5) Uani 1 1 d . . . . .
H34 H 0.447992 0.285774 0.652299 0.057 Uiso 1 1 calc R U . . .
C35 C 0.5057(2) 0.22250(17) 0.52966(13) 0.0455(5) Uani 1 1 d . . . . .
C36 C 0.6001(2) 0.11477(17) 0.54311(14) 0.0480(5) Uani 1 1 d . . . . .
C37 C 0.5950(2) 0.06733(19) 0.62862(15) 0.0583(6) Uani 1 1 d . . . . .
H37 H 0.526096 0.101437 0.677625 0.070 Uiso 1 1 calc R U . . .
C38 C 0.6895(3) -0.0290(2) 0.64269(18) 0.0661(6) Uani 1 1 d . . . . .
H38 H 0.685614 -0.058336 0.700898 0.079 Uiso 1 1 calc R U . . .
C39 C 0.7890(3) -0.0818(2) 0.5711(2) 0.0766(8) Uani 1 1 d . . . . .
H39 H 0.853895 -0.146445 0.580438 0.092 Uiso 1 1 calc R U . . .
C40 C 0.7926(3) -0.0389(2) 0.4858(2) 0.0873(9) Uani 1 1 d . . . . .
H40 H 0.858660 -0.076067 0.436969 0.105 Uiso 1 1 calc R U . . .
C41 C 0.7000(3) 0.0587(2) 0.47094(17) 0.0715(7) Uani 1 1 d . . . . .
H41 H 0.704276 0.087027 0.412441 0.086 Uiso 1 1 calc R U . . .
H20A H 0.236(5) 0.698(4) 0.338(3) 0.19(2) Uiso 1 1 d . . . . .
H20B H 0.146(4) 0.781(4) 0.417(3) 0.137(14) Uiso 1 1 d . . . . .
H21A H -0.043(5) 0.680(3) 0.443(3) 0.145(15) Uiso 1 1 d . . . . .
H21B H 0.035(4) 0.573(4) 0.374(3) 0.172(17) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C11 1.230(2) . ?
O20 C5 1.344(2) . ?
O20 C35 1.388(2) . ?
N1 N3 1.383(2) . ?
N1 C4 1.424(3) . ?
N1 C5 1.343(3) . ?
N2 N4 1.399(2) . ?
N2 C11 1.387(3) . ?
N2 C12 1.417(3) . ?
N3 C18 1.324(3) . ?
N4 C30 1.307(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.371(3) . ?
C1 C16 1.373(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.379(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.369(3) . ?
C4 C17 1.388(3) . ?
C5 C6 1.370(3) . ?
C6 C7 1.439(3) . ?
C6 C18 1.435(3) . ?
C7 C8 1.384(3) . ?
C7 C34 1.450(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.418(3) . ?
C9 C10 1.381(3) . ?
C9 C22 1.498(3) . ?
C10 C11 1.476(3) . ?
C10 C30 1.457(3) . ?
C12 C13 1.370(3) . ?
C12 C29 1.368(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.387(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.354(4) . ?
C15 H15 0.9300 . ?
C15 C28 1.346(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.379(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.475(3) . ?
C19 H19 0.9800 . ?
C19 C20 1.451(4) . ?
C19 C21 1.473(4) . ?
C20 C21 1.380(5) . ?
C20 H20A 0.97(5) . ?
C20 H20B 0.91(4) . ?
C21 H21A 0.89(4) . ?
C21 H21B 1.02(5) . ?
C22 C23 1.387(3) . ?
C22 C27 1.386(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.370(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.361(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.376(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.387(3) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.389(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.476(3) . ?
C31 H31 0.9800 . ?
C31 C32 1.492(3) . ?
C31 C33 1.497(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.472(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34 0.9300 . ?
C34 C35 1.344(3) . ?
C35 C36 1.469(3) . ?
C36 C37 1.385(3) . ?
C36 C41 1.389(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.374(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.366(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.366(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.378(3) . ?
C41 H41 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
C5 O20 C35 114.51(15) . . ?
N3 N1 C4 119.53(16) . . ?
C5 N1 N3 109.13(16) . . ?
C5 N1 C4 130.96(18) . . ?
N4 N2 C12 118.48(16) . . ?
C11 N2 N4 112.59(16) . . ?
C11 N2 C12 128.77(17) . . ?
C18 N3 N1 106.41(16) . . ?
C30 N4 N2 107.03(16) . . ?
C2 C1 H1 119.9 . . ?
C2 C1 C16 120.1(2) . . ?
C16 C1 H1 119.9 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.4(2) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.3(2) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 N1 120.55(19) . . ?
C3 C4 C17 120.9(2) . . ?
C17 C4 N1 118.5(2) . . ?
O20 C5 C6 127.52(18) . . ?
N1 C5 O20 122.01(17) . . ?
N1 C5 C6 110.43(18) . . ?
C5 C6 C7 119.61(17) . . ?
C5 C6 C18 103.07(18) . . ?
C18 C6 C7 137.19(18) . . ?
C6 C7 C34 111.57(16) . . ?
C8 C7 C6 121.57(17) . . ?
C8 C7 C34 126.86(18) . . ?
C7 C8 H8 114.4 . . ?
C7 C8 C9 131.21(18) . . ?
C9 C8 H8 114.4 . . ?
C8 C9 C22 119.91(17) . . ?
C10 C9 C8 121.43(17) . . ?
C10 C9 C22 118.60(18) . . ?
C9 C10 C11 125.04(18) . . ?
C9 C10 C30 130.76(18) . . ?
C30 C10 C11 104.18(17) . . ?
O1 C11 N2 124.61(19) . . ?
O1 C11 C10 131.12(18) . . ?
N2 C11 C10 104.26(17) . . ?
C13 C12 N2 119.5(2) . . ?
C29 C12 N2 121.56(19) . . ?
C29 C12 C13 118.9(2) . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 119.9(3) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.2(3) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 120.6 . . ?
C28 C15 C14 118.7(2) . . ?
C28 C15 H15 120.6 . . ?
C1 C16 H16 119.9 . . ?
C1 C16 C17 120.3(2) . . ?
C17 C16 H16 119.9 . . ?
C4 C17 H17 120.5 . . ?
C16 C17 C4 119.0(2) . . ?
C16 C17 H17 120.5 . . ?
N3 C18 C6 110.97(18) . . ?
N3 C18 C19 119.00(19) . . ?
C6 C18 C19 130.0(2) . . ?
C18 C19 H19 115.3 . . ?
C20 C19 C18 121.5(3) . . ?
C20 C19 H19 115.3 . . ?
C20 C19 C21 56.3(2) . . ?
C21 C19 C18 120.3(3) . . ?
C21 C19 H19 115.3 . . ?
C19 C20 H20A 114(3) . . ?
C19 C20 H20B 117(2) . . ?
C21 C20 C19 62.7(2) . . ?
C21 C20 H20A 123(3) . . ?
C21 C20 H20B 117(2) . . ?
H20A C20 H20B 113(4) . . ?
C19 C21 H21A 121(3) . . ?
C19 C21 H21B 107(2) . . ?
C20 C21 C19 61.0(2) . . ?
C20 C21 H21A 116(3) . . ?
C20 C21 H21B 122(2) . . ?
H21A C21 H21B 118(4) . . ?
C23 C22 C9 119.62(19) . . ?
C27 C22 C9 121.5(2) . . ?
C27 C22 C23 118.8(2) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.0(2) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 119.9(2) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.7(2) . . ?
C27 C26 H26 119.7 . . ?
C22 C27 C26 119.4(2) . . ?
C22 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C15 C28 H28 119.3 . . ?
C15 C28 C29 121.5(3) . . ?
C29 C28 H28 119.3 . . ?
C12 C29 C28 119.8(2) . . ?
C12 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
N4 C30 C10 111.92(17) . . ?
N4 C30 C31 118.00(18) . . ?
C10 C30 C31 130.01(18) . . ?
C30 C31 H31 115.9 . . ?
C30 C31 C32 119.57(18) . . ?
C30 C31 C33 118.8(2) . . ?
C32 C31 H31 115.9 . . ?
C32 C31 C33 58.99(16) . . ?
C33 C31 H31 115.9 . . ?
C31 C32 H32A 117.7 . . ?
C31 C32 H32B 117.7 . . ?
H32A C32 H32B 114.8 . . ?
C33 C32 C31 60.67(16) . . ?
C33 C32 H32A 117.7 . . ?
C33 C32 H32B 117.7 . . ?
C31 C33 H33A 117.7 . . ?
C31 C33 H33B 117.7 . . ?
C32 C33 C31 60.34(16) . . ?
C32 C33 H33A 117.7 . . ?
C32 C33 H33B 117.7 . . ?
H33A C33 H33B 114.9 . . ?
C7 C34 H34 117.5 . . ?
C35 C34 C7 125.02(18) . . ?
C35 C34 H34 117.5 . . ?
O20 C35 C36 111.99(16) . . ?
C34 C35 O20 121.75(17) . . ?
C34 C35 C36 126.25(19) . . ?
C37 C36 C35 121.01(18) . . ?
C37 C36 C41 117.76(19) . . ?
C41 C36 C35 121.21(19) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 C36 121.5(2) . . ?
C38 C37 H37 119.3 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0(2) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.6(2) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 119.5 . . ?
C39 C40 C41 121.0(2) . . ?
C41 C40 H40 119.5 . . ?
C36 C41 H41 119.9 . . ?
C40 C41 C36 120.2(2) . . ?
C40 C41 H41 119.9 . . ?

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
O20 C5 C6 C7 -1.1(3) . . . . ?
O20 C5 C6 C18 -177.7(2) . . . . ?
O20 C35 C36 C37 -163.93(18) . . . . ?
O20 C35 C36 C41 17.6(3) . . . . ?
N1 N3 C18 C6 -0.1(3) . . . . ?
N1 N3 C18 C19 -179.8(2) . . . . ?
N1 C4 C17 C16 -178.9(2) . . . . ?
N1 C5 C6 C7 176.82(18) . . . . ?
N1 C5 C6 C18 0.3(2) . . . . ?
N2 N4 C30 C10 -0.4(2) . . . . ?
N2 N4 C30 C31 176.80(17) . . . . ?
N2 C12 C13 C14 178.8(2) . . . . ?
N2 C12 C29 C28 -178.5(2) . . . . ?
N3 N1 C4 C3 155.0(2) . . . . ?
N3 N1 C4 C17 -26.0(3) . . . . ?
N3 N1 C5 O20 177.72(18) . . . . ?
N3 N1 C5 C6 -0.4(2) . . . . ?
N3 C18 C19 C20 -32.7(4) . . . . ?
N3 C18 C19 C21 34.0(4) . . . . ?
N4 N2 C11 O1 179.6(2) . . . . ?
N4 N2 C11 C10 -1.2(2) . . . . ?
N4 N2 C12 C13 -11.4(3) . . . . ?
N4 N2 C12 C29 166.6(2) . . . . ?
N4 C30 C31 C32 -6.0(3) . . . . ?
N4 C30 C31 C33 -74.6(3) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
C1 C16 C17 C4 0.3(4) . . . . ?
C2 C1 C16 C17 -0.5(4) . . . . ?
C2 C3 C4 N1 178.7(2) . . . . ?
C2 C3 C4 C17 -0.4(3) . . . . ?
C3 C4 C17 C16 0.1(3) . . . . ?
C4 N1 N3 C18 173.99(19) . . . . ?
C4 N1 C5 O20 5.0(3) . . . . ?
C4 N1 C5 C6 -173.1(2) . . . . ?
C5 O20 C35 C34 -0.9(3) . . . . ?
C5 O20 C35 C36 -179.35(17) . . . . ?
C5 N1 N3 C18 0.3(2) . . . . ?
C5 N1 C4 C3 -32.9(3) . . . . ?
C5 N1 C4 C17 146.2(2) . . . . ?
C5 C6 C7 C8 -178.82(19) . . . . ?
C5 C6 C7 C34 1.1(3) . . . . ?
C5 C6 C18 N3 -0.1(3) . . . . ?
C5 C6 C18 C19 179.6(3) . . . . ?
C6 C7 C8 C9 173.6(2) . . . . ?
C6 C7 C34 C35 -1.2(3) . . . . ?
C6 C18 C19 C20 147.6(3) . . . . ?
C6 C18 C19 C21 -145.7(3) . . . . ?
C7 C6 C18 N3 -175.7(2) . . . . ?
C7 C6 C18 C19 4.0(5) . . . . ?
C7 C8 C9 C10 177.1(2) . . . . ?
C7 C8 C9 C22 -5.7(3) . . . . ?
C7 C34 C35 O20 1.2(3) . . . . ?
C7 C34 C35 C36 179.37(19) . . . . ?
C8 C7 C34 C35 178.7(2) . . . . ?
C8 C9 C10 C11 -1.6(3) . . . . ?
C8 C9 C10 C30 -179.8(2) . . . . ?
C8 C9 C22 C23 -78.5(3) . . . . ?
C8 C9 C22 C27 100.2(2) . . . . ?
C9 C10 C11 O1 1.3(4) . . . . ?
C9 C10 C11 N2 -177.70(19) . . . . ?
C9 C10 C30 N4 178.2(2) . . . . ?
C9 C10 C30 C31 1.4(4) . . . . ?
C9 C22 C23 C24 178.8(2) . . . . ?
C9 C22 C27 C26 -179.3(2) . . . . ?
C10 C9 C22 C23 98.8(2) . . . . ?
C10 C9 C22 C27 -82.5(2) . . . . ?
C10 C30 C31 C32 170.7(2) . . . . ?
C10 C30 C31 C33 102.0(3) . . . . ?
C11 N2 N4 C30 1.1(2) . . . . ?
C11 N2 C12 C13 173.6(2) . . . . ?
C11 N2 C12 C29 -8.4(4) . . . . ?
C11 C10 C30 N4 -0.3(2) . . . . ?
C11 C10 C30 C31 -177.1(2) . . . . ?
C12 N2 N4 C30 -174.66(18) . . . . ?
C12 N2 C11 O1 -5.2(4) . . . . ?
C12 N2 C11 C10 174.0(2) . . . . ?
C12 C13 C14 C15 -0.6(5) . . . . ?
C13 C12 C29 C28 -0.4(4) . . . . ?
C13 C14 C15 C28 0.2(5) . . . . ?
C14 C15 C28 C29 0.1(5) . . . . ?
C15 C28 C29 C12 0.0(4) . . . . ?
C16 C1 C2 C3 0.3(4) . . . . ?
C18 C6 C7 C8 -3.8(4) . . . . ?
C18 C6 C7 C34 176.1(2) . . . . ?
C18 C19 C20 C21 107.6(4) . . . . ?
C18 C19 C21 C20 -109.8(4) . . . . ?
C22 C9 C10 C11 -178.82(19) . . . . ?
C22 C9 C10 C30 3.0(3) . . . . ?
C22 C23 C24 C25 -0.1(4) . . . . ?
C23 C22 C27 C26 -0.6(3) . . . . ?
C23 C24 C25 C26 0.5(4) . . . . ?
C24 C25 C26 C27 -1.0(4) . . . . ?
C25 C26 C27 C22 1.0(4) . . . . ?
C27 C22 C23 C24 0.1(3) . . . . ?
C29 C12 C13 C14 0.7(4) . . . . ?
C30 C10 C11 O1 179.9(2) . . . . ?
C30 C10 C11 N2 0.9(2) . . . . ?
C30 C31 C32 C33 -107.8(2) . . . . ?
C30 C31 C33 C32 109.1(2) . . . . ?
C34 C7 C8 C9 -6.3(4) . . . . ?
C34 C35 C36 C37 17.7(3) . . . . ?
C34 C35 C36 C41 -160.7(2) . . . . ?
C35 O20 C5 N1 -176.78(18) . . . . ?
C35 O20 C5 C6 1.0(3) . . . . ?
C35 C36 C37 C38 -175.8(2) . . . . ?
C35 C36 C41 C40 176.7(2) . . . . ?
C36 C37 C38 C39 -1.5(4) . . . . ?
C37 C36 C41 C40 -1.8(4) . . . . ?
C37 C38 C39 C40 -0.7(4) . . . . ?
C38 C39 C40 C41 1.7(4) . . . . ?
C39 C40 C41 C36 -0.4(4) . . . . ?
C41 C36 C37 C38 2.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_kb1059_0m
_database_code_depnum_ccdc_archive 'CCDC 2324620'
loop_
_audit_author_name
_audit_author_address
'Balasubramani Alagesan'
;University of Hyderabad
India
;
_audit_update_record             
;
2024-01-10 deposited with the CCDC.	2024-07-11 downloaded from the CCDC.
;
_audit_creation_date             2023-07-06
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H26 Cl2 N4 O2'
_chemical_formula_sum            'C37 H26 Cl2 N4 O2'
_chemical_formula_weight         629.52
_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'
Cl Cl 0.1484 0.1585 '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                   9.724(7)
_cell_length_b                   12.297(9)
_cell_length_c                   13.872(10)
_cell_angle_alpha                103.225(15)
_cell_angle_beta                 106.099(14)
_cell_angle_gamma                98.327(16)
_cell_volume                     1512.5(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8770
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      28.184
_cell_measurement_theta_min      2.223
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            'metallic brownish brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.115
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.102
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27040
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.402
_diffrn_reflns_theta_min         2.236
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4613
_reflns_number_total             7527
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         7527
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0476
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0477P)²+0.4117P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1355
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C13(H13), C14(H14), C16(H16), C17(H17), C18(H18),
 C19(H19), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C31(H31),
  C32(H32), C33(H33), C34(H34), C35(H35)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C37(H37A,H37B,H37C)
;
_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
Cl1 Cl 1.48167(9) 0.29615(6) 1.00799(5) 0.1067(3) Uani 1 1 d . . . . .
Cl2 Cl -0.20048(7) 0.10868(7) -0.05292(6) 0.1099(3) Uani 1 1 d . . . . .
O1 O 0.46551(14) 0.39122(11) 0.30947(11) 0.0609(4) Uani 1 1 d . . . . .
O2 O 1.10341(12) 0.60251(10) 0.71890(9) 0.0485(3) Uani 1 1 d . . . . .
N1 N 1.03056(15) 0.40446(13) 0.68790(11) 0.0464(4) Uani 1 1 d . . . . .
N2 N 0.29907(15) 0.48279(13) 0.22564(11) 0.0477(4) Uani 1 1 d . . . . .
N3 N 0.28721(16) 0.59450(14) 0.22669(12) 0.0519(4) Uani 1 1 d . . . . .
N4 N 0.91791(15) 0.31464(13) 0.62017(12) 0.0483(4) Uani 1 1 d . . . . .
C1 C 1.3486(3) 0.33267(19) 0.91712(15) 0.0641(6) Uani 1 1 d . . . . .
C2 C 1.3890(2) 0.41329(18) 0.87091(15) 0.0600(5) Uani 1 1 d . . . . .
H2 H 1.487067 0.450176 0.889869 0.072 Uiso 1 1 calc R U . . .
C3 C 1.2830(2) 0.43948(17) 0.79578(14) 0.0514(5) Uani 1 1 d . . . . .
H3 H 1.308812 0.494461 0.763890 0.062 Uiso 1 1 calc R U . . .
C4 C 1.13976(19) 0.38367(16) 0.76883(13) 0.0456(4) Uani 1 1 d . . . . .
C5 C 1.00984(17) 0.50190(15) 0.66565(13) 0.0417(4) Uani 1 1 d . . . . .
C6 C 0.88277(17) 0.48127(15) 0.58412(13) 0.0412(4) Uani 1 1 d . . . . .
C7 C 0.83637(17) 0.57563(15) 0.55018(13) 0.0413(4) Uani 1 1 d . . . . .
C8 C 0.70285(18) 0.55904(16) 0.47388(13) 0.0460(4) Uani 1 1 d . . . . .
H8 H 0.652300 0.482949 0.444237 0.055 Uiso 1 1 calc R U . . .
C9 C 0.63039(18) 0.63844(15) 0.43343(13) 0.0428(4) Uani 1 1 d . . . . .
C10 C 0.49995(18) 0.60015(15) 0.35048(13) 0.0432(4) Uani 1 1 d . . . . .
C11 C 0.42747(18) 0.47952(16) 0.29797(13) 0.0442(4) Uani 1 1 d . . . . .
C12 C 0.18097(18) 0.39188(17) 0.15980(13) 0.0476(4) Uani 1 1 d . . . . .
C13 C 0.0579(2) 0.41679(19) 0.09812(15) 0.0577(5) Uani 1 1 d . . . . .
H13 H 0.054423 0.492505 0.100476 0.069 Uiso 1 1 calc R U . . .
C14 C -0.0594(2) 0.3295(2) 0.03325(17) 0.0691(6) Uani 1 1 d . . . . .
H14 H -0.142023 0.346159 -0.008383 0.083 Uiso 1 1 calc R U . . .
C15 C -0.0541(2) 0.2186(2) 0.03026(17) 0.0668(6) Uani 1 1 d . . . . .
C16 C 1.2048(3) 0.2789(2) 0.89238(16) 0.0691(6) Uani 1 1 d . . . . .
H16 H 1.179075 0.225662 0.925980 0.083 Uiso 1 1 calc R U . . .
C17 C 1.0987(2) 0.30425(18) 0.81727(15) 0.0589(5) Uani 1 1 d . . . . .
H17 H 1.000519 0.268285 0.799413 0.071 Uiso 1 1 calc R U . . .
C18 C 0.0658(2) 0.1930(2) 0.09185(17) 0.0687(6) Uani 1 1 d . . . . .
H18 H 0.067480 0.117204 0.090102 0.082 Uiso 1 1 calc R U . . .
C19 C 0.1841(2) 0.27937(18) 0.15648(15) 0.0598(5) Uani 1 1 d . . . . .
H19 H 0.266137 0.261841 0.197886 0.072 Uiso 1 1 calc R U . . .
C20 C 0.40299(19) 0.66261(16) 0.29832(14) 0.0471(4) Uani 1 1 d . . . . .
C21 C 0.4155(2) 0.78766(18) 0.31279(18) 0.0672(6) Uani 1 1 d . . . . .
H21A H 0.493157 0.817085 0.289120 0.101 Uiso 1 1 calc R U . . .
H21B H 0.436830 0.825989 0.385536 0.101 Uiso 1 1 calc R U . . .
H21C H 0.324607 0.800646 0.273049 0.101 Uiso 1 1 calc R U . . .
C22 C 0.68964(18) 0.76387(15) 0.48153(14) 0.0447(4) Uani 1 1 d . . . . .
C23 C 0.67827(19) 0.81519(17) 0.57785(15) 0.0527(5) Uani 1 1 d . . . . .
H23 H 0.634463 0.771065 0.612102 0.063 Uiso 1 1 calc R U . . .
C24 C 0.7314(2) 0.93126(19) 0.62331(18) 0.0683(6) Uani 1 1 d . . . . .
H24 H 0.722685 0.965144 0.687874 0.082 Uiso 1 1 calc R U . . .
C25 C 0.7970(2) 0.9971(2) 0.5742(2) 0.0751(7) Uani 1 1 d . . . . .
H25 H 0.831747 1.075575 0.604767 0.090 Uiso 1 1 calc R U . . .
C26 C 0.8114(2) 0.9466(2) 0.4796(2) 0.0734(6) Uani 1 1 d . . . . .
H26 H 0.857506 0.990858 0.446559 0.088 Uiso 1 1 calc R U . . .
C27 C 0.7578(2) 0.83072(18) 0.43328(17) 0.0597(5) Uani 1 1 d . . . . .
H27 H 0.767542 0.797252 0.368968 0.072 Uiso 1 1 calc R U . . .
C28 C 0.94323(18) 0.68156(15) 0.60428(13) 0.0451(4) Uani 1 1 d . . . . .
H28 H 0.926028 0.746108 0.582882 0.054 Uiso 1 1 calc R U . . .
C29 C 1.06595(18) 0.69377(15) 0.68343(13) 0.0438(4) Uani 1 1 d . . . . .
C30 C 1.17786(19) 0.79923(16) 0.74021(13) 0.0476(4) Uani 1 1 d . . . . .
C31 C 1.1470(2) 0.90445(19) 0.73716(19) 0.0724(6) Uani 1 1 d . . . . .
H31 H 1.052185 0.909027 0.702691 0.087 Uiso 1 1 calc R U . . .
C32 C 1.2553(3) 1.0025(2) 0.7846(2) 0.0903(8) Uani 1 1 d . . . . .
H32 H 1.233755 1.072991 0.780695 0.108 Uiso 1 1 calc R U . . .
C33 C 1.3942(3) 0.9977(2) 0.8376(2) 0.0875(8) Uani 1 1 d . . . . .
H33 H 1.467051 1.064536 0.869968 0.105 Uiso 1 1 calc R U . . .
C34 C 1.4255(2) 0.8950(2) 0.84258(19) 0.0811(7) Uani 1 1 d . . . . .
H34 H 1.519910 0.891681 0.879162 0.097 Uiso 1 1 calc R U . . .
C35 C 1.3189(2) 0.79566(19) 0.79413(16) 0.0632(6) Uani 1 1 d . . . . .
H35 H 1.342022 0.725574 0.797693 0.076 Uiso 1 1 calc R U . . .
C36 C 0.83092(18) 0.36098(15) 0.55862(13) 0.0437(4) Uani 1 1 d . . . . .
C37 C 0.6984(2) 0.28512(17) 0.47473(15) 0.0555(5) Uani 1 1 d . . . . .
H37A H 0.701052 0.206512 0.470756 0.083 Uiso 1 1 calc R U . . .
H37B H 0.696662 0.298636 0.408974 0.083 Uiso 1 1 calc R U . . .
H37C H 0.611968 0.301207 0.490274 0.083 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
Cl1 C1 1.729(2) . ?
Cl2 C15 1.733(2) . ?
O1 C11 1.226(2) . ?
O2 C5 1.337(2) . ?
O2 C29 1.380(2) . ?
N1 N4 1.381(2) . ?
N1 C4 1.415(2) . ?
N1 C5 1.333(2) . ?
N2 N3 1.392(2) . ?
N2 C11 1.380(2) . ?
N2 C12 1.408(2) . ?
N3 C20 1.297(2) . ?
N4 C36 1.316(2) . ?
C1 C2 1.366(3) . ?
C1 C16 1.368(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.381(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.367(3) . ?
C4 C17 1.379(3) . ?
C5 C6 1.369(2) . ?
C6 C7 1.434(2) . ?
C6 C36 1.419(3) . ?
C7 C8 1.382(2) . ?
C7 C28 1.438(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.413(2) . ?
C9 C10 1.387(2) . ?
C9 C22 1.488(3) . ?
C10 C11 1.465(3) . ?
C10 C20 1.445(2) . ?
C12 C13 1.384(3) . ?
C12 C19 1.379(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.377(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.363(3) . ?
C15 C18 1.366(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.376(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.376(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.487(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.383(3) . ?
C22 C27 1.379(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.377(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.367(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.371(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.377(3) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.341(2) . ?
C29 C30 1.461(3) . ?
C30 C31 1.377(3) . ?
C30 C35 1.381(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.371(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.365(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.353(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.375(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.486(2) . ?
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
C5 O2 C29 114.29(13) . . ?
N4 N1 C4 119.43(15) . . ?
C5 N1 N4 109.74(14) . . ?
C5 N1 C4 130.74(15) . . ?
N3 N2 C12 118.68(14) . . ?
C11 N2 N3 112.06(14) . . ?
C11 N2 C12 129.11(16) . . ?
C20 N3 N2 107.31(14) . . ?
C36 N4 N1 105.37(15) . . ?
C2 C1 Cl1 119.51(18) . . ?
C2 C1 C16 121.54(18) . . ?
C16 C1 Cl1 118.94(18) . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.4(2) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.22(19) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 N1 120.15(16) . . ?
C3 C4 C17 121.29(17) . . ?
C17 C4 N1 118.54(17) . . ?
O2 C5 C6 127.64(16) . . ?
N1 C5 O2 122.35(15) . . ?
N1 C5 C6 110.01(15) . . ?
C5 C6 C7 119.19(16) . . ?
C5 C6 C36 102.87(15) . . ?
C36 C6 C7 137.92(15) . . ?
C6 C7 C28 111.94(15) . . ?
C8 C7 C6 120.63(16) . . ?
C8 C7 C28 127.43(17) . . ?
C7 C8 H8 114.6 . . ?
C7 C8 C9 130.73(17) . . ?
C9 C8 H8 114.6 . . ?
C8 C9 C22 120.61(15) . . ?
C10 C9 C8 120.19(17) . . ?
C10 C9 C22 119.16(15) . . ?
C9 C10 C11 124.81(15) . . ?
C9 C10 C20 130.90(17) . . ?
C20 C10 C11 104.25(15) . . ?
O1 C11 N2 124.40(16) . . ?
O1 C11 C10 131.12(16) . . ?
N2 C11 C10 104.47(15) . . ?
C13 C12 N2 118.84(18) . . ?
C19 C12 N2 121.72(16) . . ?
C19 C12 C13 119.43(17) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.1(2) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(2) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 Cl2 119.81(17) . . ?
C14 C15 C18 120.7(2) . . ?
C18 C15 Cl2 119.5(2) . . ?
C1 C16 H16 120.3 . . ?
C1 C16 C17 119.3(2) . . ?
C17 C16 H16 120.3 . . ?
C4 C17 H17 120.4 . . ?
C16 C17 C4 119.2(2) . . ?
C16 C17 H17 120.4 . . ?
C15 C18 H18 120.0 . . ?
C15 C18 C19 120.1(2) . . ?
C19 C18 H18 120.0 . . ?
C12 C19 H19 120.0 . . ?
C18 C19 C12 119.94(19) . . ?
C18 C19 H19 120.0 . . ?
N3 C20 C10 111.88(17) . . ?
N3 C20 C21 116.97(16) . . ?
C10 C20 C21 131.15(16) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C9 119.47(16) . . ?
C27 C22 C9 121.79(18) . . ?
C27 C22 C23 118.73(18) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(2) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.5(2) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.6(2) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.3(2) . . ?
C27 C26 H26 119.8 . . ?
C22 C27 H27 119.7 . . ?
C26 C27 C22 120.5(2) . . ?
C26 C27 H27 119.7 . . ?
C7 C28 H28 117.7 . . ?
C29 C28 C7 124.57(17) . . ?
C29 C28 H28 117.7 . . ?
O2 C29 C30 111.36(15) . . ?
C28 C29 O2 122.10(16) . . ?
C28 C29 C30 126.51(17) . . ?
C31 C30 C29 120.74(17) . . ?
C31 C30 C35 118.33(18) . . ?
C35 C30 C29 120.86(18) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.4(2) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.6(2) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.6(2) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.6(2) . . ?
C35 C34 H34 119.7 . . ?
C30 C35 H35 119.8 . . ?
C34 C35 C30 120.4(2) . . ?
C34 C35 H35 119.8 . . ?
N4 C36 C6 111.99(15) . . ?
N4 C36 C37 118.59(17) . . ?
C6 C36 C37 129.42(16) . . ?
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 . . ?

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
Cl1 C1 C2 C3 177.82(15) . . . . ?
Cl1 C1 C16 C17 -177.57(17) . . . . ?
Cl2 C15 C18 C19 178.52(18) . . . . ?
O2 C5 C6 C7 -2.0(3) . . . . ?
O2 C5 C6 C36 179.47(17) . . . . ?
O2 C29 C30 C31 -163.17(18) . . . . ?
O2 C29 C30 C35 19.9(3) . . . . ?
N1 N4 C36 C6 -0.3(2) . . . . ?
N1 N4 C36 C37 179.09(15) . . . . ?
N1 C4 C17 C16 176.70(18) . . . . ?
N1 C5 C6 C7 177.47(15) . . . . ?
N1 C5 C6 C36 -1.02(19) . . . . ?
N2 N3 C20 C10 -0.3(2) . . . . ?
N2 N3 C20 C21 179.17(17) . . . . ?
N2 C12 C13 C14 -179.79(18) . . . . ?
N2 C12 C19 C18 179.33(19) . . . . ?
N3 N2 C11 O1 -177.34(17) . . . . ?
N3 N2 C11 C10 1.56(19) . . . . ?
N3 N2 C12 C13 0.4(3) . . . . ?
N3 N2 C12 C19 -178.65(17) . . . . ?
N4 N1 C4 C3 141.95(18) . . . . ?
N4 N1 C4 C17 -36.4(2) . . . . ?
N4 N1 C5 O2 -179.56(15) . . . . ?
N4 N1 C5 C6 0.9(2) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C1 C16 C17 C4 -0.2(3) . . . . ?
C2 C1 C16 C17 1.7(4) . . . . ?
C2 C3 C4 N1 -176.42(17) . . . . ?
C2 C3 C4 C17 1.9(3) . . . . ?
C3 C4 C17 C16 -1.6(3) . . . . ?
C4 N1 N4 C36 176.52(15) . . . . ?
C4 N1 C5 O2 4.0(3) . . . . ?
C4 N1 C5 C6 -175.50(17) . . . . ?
C5 O2 C29 C28 2.0(2) . . . . ?
C5 O2 C29 C30 -176.03(14) . . . . ?
C5 N1 N4 C36 -0.35(19) . . . . ?
C5 N1 C4 C3 -41.9(3) . . . . ?
C5 N1 C4 C17 139.7(2) . . . . ?
C5 C6 C7 C8 -174.72(16) . . . . ?
C5 C6 C7 C28 5.3(2) . . . . ?
C5 C6 C36 N4 0.8(2) . . . . ?
C5 C6 C36 C37 -178.50(18) . . . . ?
C6 C7 C8 C9 175.22(18) . . . . ?
C6 C7 C28 C29 -5.5(3) . . . . ?
C7 C6 C36 N4 -177.2(2) . . . . ?
C7 C6 C36 C37 3.5(4) . . . . ?
C7 C8 C9 C10 175.28(18) . . . . ?
C7 C8 C9 C22 -7.0(3) . . . . ?
C7 C28 C29 O2 1.9(3) . . . . ?
C7 C28 C29 C30 179.60(17) . . . . ?
C8 C7 C28 C29 174.58(18) . . . . ?
C8 C9 C10 C11 -0.5(3) . . . . ?
C8 C9 C10 C20 177.29(18) . . . . ?
C8 C9 C22 C23 -72.6(2) . . . . ?
C8 C9 C22 C27 106.6(2) . . . . ?
C9 C10 C11 O1 -4.6(3) . . . . ?
C9 C10 C11 N2 176.64(16) . . . . ?
C9 C10 C20 N3 -176.87(18) . . . . ?
C9 C10 C20 C21 3.7(3) . . . . ?
C9 C22 C23 C24 -179.53(17) . . . . ?
C9 C22 C27 C26 179.92(18) . . . . ?
C10 C9 C22 C23 105.2(2) . . . . ?
C10 C9 C22 C27 -75.7(2) . . . . ?
C11 N2 N3 C20 -0.8(2) . . . . ?
C11 N2 C12 C13 175.53(18) . . . . ?
C11 N2 C12 C19 -3.5(3) . . . . ?
C11 C10 C20 N3 1.2(2) . . . . ?
C11 C10 C20 C21 -178.2(2) . . . . ?
C12 N2 N3 C20 175.10(16) . . . . ?
C12 N2 C11 O1 7.3(3) . . . . ?
C12 N2 C11 C10 -173.83(16) . . . . ?
C12 C13 C14 C15 0.2(3) . . . . ?
C13 C12 C19 C18 0.3(3) . . . . ?
C13 C14 C15 Cl2 -178.95(17) . . . . ?
C13 C14 C15 C18 0.7(4) . . . . ?
C14 C15 C18 C19 -1.2(4) . . . . ?
C15 C18 C19 C12 0.6(3) . . . . ?
C16 C1 C2 C3 -1.4(3) . . . . ?
C19 C12 C13 C14 -0.7(3) . . . . ?
C20 C10 C11 O1 177.2(2) . . . . ?
C20 C10 C11 N2 -1.62(18) . . . . ?
C22 C9 C10 C11 -178.22(16) . . . . ?
C22 C9 C10 C20 -0.4(3) . . . . ?
C22 C23 C24 C25 -0.5(3) . . . . ?
C23 C22 C27 C26 -0.9(3) . . . . ?
C23 C24 C25 C26 -0.8(3) . . . . ?
C24 C25 C26 C27 1.2(3) . . . . ?
C25 C26 C27 C22 -0.3(3) . . . . ?
C27 C22 C23 C24 1.3(3) . . . . ?
C28 C7 C8 C9 -4.8(3) . . . . ?
C28 C29 C30 C31 18.9(3) . . . . ?
C28 C29 C30 C35 -158.0(2) . . . . ?
C29 O2 C5 N1 178.64(16) . . . . ?
C29 O2 C5 C6 -1.9(3) . . . . ?
C29 C30 C31 C32 -175.5(2) . . . . ?
C29 C30 C35 C34 176.5(2) . . . . ?
C30 C31 C32 C33 -1.5(4) . . . . ?
C31 C30 C35 C34 -0.5(3) . . . . ?
C31 C32 C33 C34 0.4(5) . . . . ?
C32 C33 C34 C35 0.6(4) . . . . ?
C33 C34 C35 C30 -0.5(4) . . . . ?
C35 C30 C31 C32 1.5(4) . . . . ?
C36 C6 C7 C8 3.1(3) . . . . ?
C36 C6 C7 C28 -176.9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
