# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_kn_01_230_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2226411'
loop_
_audit_author_name
_audit_author_address
'PROF. INDUBHUSAN DEB'
;CSIR Indian institute of chemical biology
India
;
_audit_update_record             
;
2022-12-14 deposited with the CCDC.	2023-04-19 downloaded from the CCDC.
;
_audit_creation_date             2022-11-23
_audit_creation_method           
;
Olex2 1.3
(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         'C34 H22 Cl N O2'
_chemical_formula_sum            'C34 H22 Cl N O2'
_chemical_formula_weight         511.97
_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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   8.8279(9)
_cell_length_b                   11.8609(12)
_cell_length_c                   13.5405(13)
_cell_angle_alpha                68.435(4)
_cell_angle_beta                 73.562(3)
_cell_angle_gamma                72.877(4)
_cell_volume                     1235.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      65.02
_cell_measurement_theta_min      4.10
_shelx_estimated_absorpt_T_max   0.736
_shelx_estimated_absorpt_T_min   0.561
_exptl_absorpt_coefficient_mu    1.634
_exptl_absorpt_correction_T_max  0.5835
_exptl_absorpt_correction_T_min  0.4121
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1245 before and 0.0788 after correction.
The Ratio of minimum to maximum transmission is 0.7063.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18829
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        65.104
_diffrn_reflns_theta_max         65.104
_diffrn_reflns_theta_min         3.580
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CPAD area detector'
_diffrn_detector_area_resol_mean 7.407
_diffrn_detector_type            'Bruker Photon III'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.5 mm double-pinhole'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_type              'Incoatec I\ms Diamond'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3879
_reflns_number_total             4176
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker APEX3 ver.2018.7-2(Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5(Sheldrick 2014)'
_refine_diff_density_max         0.467
_refine_diff_density_min         -1.145
_refine_diff_density_rms         0.199
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4176
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0578
_refine_ls_restrained_S_all      1.023
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2117
_refine_ls_wR_factor_ref         0.2241
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Riding coordinates:
 N004(H004)
2.b Aromatic/amide H refined with riding coordinates:
 C009(H009), C00A(H00A), C00B(H00B), C00C(H00C), C00E(H00E), C00F(H00F),
 C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00M(H00M),
 C00N(H00N), C00O(H00O), C00S(H00S), C00V(H00V), C00W(H00W), C00Z(H00Z),
 C010(H010), C011(H011), C012(H012)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Cl01 Cl 0.41634(7) 0.34391(5) 0.85451(4) 0.0333(3) Uani 1 1 d . . . . .
O002 O -0.06609(18) 0.79117(15) 0.60250(12) 0.0258(4) Uani 1 1 d . . . . .
O003 O 0.08088(18) 0.82293(15) 0.26590(12) 0.0255(4) Uani 1 1 d . . . . .
N004 N 0.1535(2) 0.93272(17) 0.39102(14) 0.0222(4) Uani 1 1 d . . . . .
H004 H 0.049733 0.932248 0.412355 0.027 Uiso 1 1 d R . . . .
C005 C 0.4324(3) 0.8252(2) 0.41972(17) 0.0220(5) Uani 1 1 d . . . . .
C006 C 0.4684(3) 0.8261(2) 0.51352(18) 0.0223(5) Uani 1 1 d . . . . .
C007 C 0.3326(3) 0.7975(2) 0.60422(17) 0.0216(5) Uani 1 1 d . . . . .
C008 C 0.3316(3) 0.7803(2) 0.71772(18) 0.0229(5) Uani 1 1 d . . . . .
C009 C 0.4638(3) 0.7019(2) 0.76597(19) 0.0267(5) Uani 1 1 d . . . . .
H009 H 0.557767 0.666347 0.723213 0.032 Uiso 1 1 calc R . . . .
C00A C 0.2784(3) 0.4794(2) 0.46493(18) 0.0275(5) Uani 1 1 d . . . . .
H00A H 0.325786 0.399603 0.507261 0.033 Uiso 1 1 calc R . . . .
C00B C 0.2238(3) 0.5443(2) 0.74394(18) 0.0250(5) Uani 1 1 d . . . . .
H00B H 0.320774 0.561709 0.694478 0.030 Uiso 1 1 calc R . . . .
C00C C 0.1973(3) 0.8342(2) 0.78114(19) 0.0259(5) Uani 1 1 d . . . . .
H00C H 0.108373 0.888310 0.749575 0.031 Uiso 1 1 calc R . . . .
C00D C 0.0764(3) 0.6245(2) 0.72712(17) 0.0232(5) Uani 1 1 d . . . . .
C00E C -0.0655(3) 0.5965(2) 0.79909(18) 0.0269(5) Uani 1 1 d . . . . .
H00E H -0.166731 0.650678 0.787679 0.032 Uiso 1 1 calc R . . . .
C00F C 0.6160(3) 0.8483(2) 0.51179(18) 0.0241(5) Uani 1 1 d . . . . .
H00F H 0.638650 0.851539 0.575099 0.029 Uiso 1 1 calc R . . . .
C00G C 0.2768(3) 1.0756(2) 0.22133(18) 0.0259(5) Uani 1 1 d . . . . .
H00G H 0.302429 1.116892 0.260775 0.031 Uiso 1 1 calc R . . . .
C00H C 0.3062(3) 0.5848(2) 0.47153(18) 0.0251(5) Uani 1 1 d . . . . .
H00H H 0.374523 0.575709 0.518215 0.030 Uiso 1 1 calc R . . . .
C00I C 0.1806(3) 0.4908(2) 0.39589(19) 0.0285(6) Uani 1 1 d . . . . .
H00I H 0.156638 0.419135 0.393054 0.034 Uiso 1 1 calc R . . . .
C00J C 0.5452(3) 0.8412(2) 0.32421(18) 0.0242(5) Uani 1 1 d . . . . .
H00J H 0.522155 0.838982 0.260602 0.029 Uiso 1 1 calc R . . . .
C00K C 0.4568(3) 0.6767(2) 0.87487(19) 0.0291(6) Uani 1 1 d . . . . .
H00K H 0.545181 0.622534 0.907068 0.035 Uiso 1 1 calc R . . . .
C00L C 0.2375(3) 0.7049(2) 0.41208(17) 0.0230(5) Uani 1 1 d . . . . .
C00M C 0.1186(3) 0.6073(2) 0.33142(19) 0.0273(5) Uani 1 1 d . . . . .
H00M H 0.054835 0.615510 0.282238 0.033 Uiso 1 1 calc R . . . .
C00N C 0.3212(3) 0.7301(2) 0.93772(19) 0.0313(6) Uani 1 1 d . . . . .
H00N H 0.316651 0.712245 1.012745 0.038 Uiso 1 1 calc R . . . .
C00O C 0.0875(3) 0.4090(2) 0.90548(19) 0.0312(6) Uani 1 1 d . . . . .
H00O H 0.091993 0.335311 0.965584 0.037 Uiso 1 1 calc R . . . .
C00P C 0.2008(3) 0.9753(2) 0.27704(18) 0.0231(5) Uani 1 1 d . . . . .
C00Q C 0.2579(3) 0.8120(2) 0.44206(17) 0.0210(5) Uani 1 1 d . . . . .
C00R C 0.2282(3) 0.4390(2) 0.83323(18) 0.0266(5) Uani 1 1 d . . . . .
C00S C 0.7293(3) 0.8655(2) 0.41511(19) 0.0274(5) Uani 1 1 d . . . . .
H00S H 0.830720 0.880458 0.412006 0.033 Uiso 1 1 calc R . . . .
C00T C 0.1651(3) 0.9170(2) 0.21650(19) 0.0242(5) Uani 1 1 d . . . . .
C00U C 0.1493(3) 0.7135(2) 0.33808(18) 0.0230(5) Uani 1 1 d . . . . .
C00V C -0.0588(3) 0.4891(2) 0.88752(19) 0.0316(6) Uani 1 1 d . . . . .
H00V H -0.155858 0.470534 0.936246 0.038 Uiso 1 1 calc R . . . .
C00W C 0.2051(3) 0.9554(2) 0.10404(19) 0.0296(6) Uani 1 1 d . . . . .
H00W H 0.182089 0.913337 0.064121 0.036 Uiso 1 1 calc R . . . .
C00X C 0.2128(3) 0.7851(2) 0.56608(17) 0.0218(5) Uani 1 1 d . . . . .
C00Y C 0.0633(3) 0.7402(2) 0.63055(17) 0.0218(5) Uani 1 1 d . . . . .
C00Z C 0.1925(3) 0.8094(2) 0.89062(19) 0.0308(6) Uani 1 1 d . . . . .
H00Z H 0.100563 0.846943 0.933310 0.037 Uiso 1 1 calc R . . . .
C010 C 0.6942(3) 0.8607(2) 0.32335(19) 0.0279(5) Uani 1 1 d . . . . .
H010 H 0.773347 0.871064 0.258282 0.033 Uiso 1 1 calc R . . . .
C011 C 0.3149(3) 1.1152(2) 0.10928(19) 0.0309(6) Uani 1 1 d . . . . .
H011 H 0.365945 1.183740 0.072425 0.037 Uiso 1 1 calc R . . . .
C012 C 0.2792(3) 1.0558(2) 0.05064(19) 0.0327(6) Uani 1 1 d . . . . .
H012 H 0.305291 1.083673 -0.026253 0.039 Uiso 1 1 calc R . . . .


_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
Cl01 C00R 1.744(3) . ?
O002 C00Y 1.218(3) . ?
O003 C00T 1.379(3) . ?
O003 C00U 1.395(3) . ?
N004 H004 0.8800 . ?
N004 C00P 1.413(3) . ?
N004 C00Q 1.495(3) . ?
C005 C006 1.398(3) . ?
C005 C00J 1.379(3) . ?
C005 C00Q 1.527(3) . ?
C006 C007 1.470(3) . ?
C006 C00F 1.396(3) . ?
C007 C008 1.472(3) . ?
C007 C00X 1.364(3) . ?
C008 C009 1.414(3) . ?
C008 C00C 1.391(3) . ?
C009 H009 0.9500 . ?
C009 C00K 1.379(3) . ?
C00A H00A 0.9500 . ?
C00A C00H 1.382(3) . ?
C00A C00I 1.390(3) . ?
C00B H00B 0.9500 . ?
C00B C00D 1.389(3) . ?
C00B C00R 1.383(3) . ?
C00C H00C 0.9500 . ?
C00C C00Z 1.392(3) . ?
C00D C00E 1.395(3) . ?
C00D C00Y 1.510(3) . ?
C00E H00E 0.9500 . ?
C00E C00V 1.391(3) . ?
C00F H00F 0.9500 . ?
C00F C00S 1.392(3) . ?
C00G H00G 0.9500 . ?
C00G C00P 1.399(3) . ?
C00G C011 1.384(3) . ?
C00H H00H 0.9500 . ?
C00H C00L 1.403(3) . ?
C00I H00I 0.9500 . ?
C00I C00M 1.382(3) . ?
C00J H00J 0.9500 . ?
C00J C010 1.397(3) . ?
C00K H00K 0.9500 . ?
C00K C00N 1.390(4) . ?
C00L C00Q 1.538(3) . ?
C00L C00U 1.393(3) . ?
C00M H00M 0.9500 . ?
C00M C00U 1.402(3) . ?
C00N H00N 0.9500 . ?
C00N C00Z 1.386(4) . ?
C00O H00O 0.9500 . ?
C00O C00R 1.394(3) . ?
C00O C00V 1.384(4) . ?
C00P C00T 1.393(3) . ?
C00Q C00X 1.544(3) . ?
C00S H00S 0.9500 . ?
C00S C010 1.386(3) . ?
C00T C00W 1.390(3) . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00W C012 1.388(4) . ?
C00X C00Y 1.486(3) . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C011 C012 1.383(4) . ?
C012 H012 0.9500 . ?

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
C00T O003 C00U 118.83(17) . . ?
C00P N004 H004 112.6 . . ?
C00P N004 C00Q 112.95(18) . . ?
C00Q N004 H004 112.8 . . ?
C006 C005 C00Q 109.85(18) . . ?
C00J C005 C006 120.5(2) . . ?
C00J C005 C00Q 129.57(19) . . ?
C005 C006 C007 108.89(18) . . ?
C00F C006 C005 121.0(2) . . ?
C00F C006 C007 130.1(2) . . ?
C008 C007 C006 124.66(19) . . ?
C00X C007 C006 108.81(19) . . ?
C00X C007 C008 126.5(2) . . ?
C009 C008 C007 120.2(2) . . ?
C00C C008 C007 120.8(2) . . ?
C00C C008 C009 118.9(2) . . ?
C008 C009 H009 119.9 . . ?
C00K C009 C008 120.3(2) . . ?
C00K C009 H009 119.9 . . ?
C00H C00A H00A 120.2 . . ?
C00I C00A H00A 120.2 . . ?
C00I C00A C00H 119.5(2) . . ?
C00D C00B H00B 120.2 . . ?
C00R C00B H00B 120.2 . . ?
C00R C00B C00D 119.5(2) . . ?
C008 C00C H00C 119.8 . . ?
C00Z C00C C008 120.3(2) . . ?
C00Z C00C H00C 119.8 . . ?
C00B C00D C00E 119.6(2) . . ?
C00B C00D C00Y 122.0(2) . . ?
C00E C00D C00Y 118.3(2) . . ?
C00D C00E H00E 120.0 . . ?
C00V C00E C00D 120.0(2) . . ?
C00V C00E H00E 120.0 . . ?
C006 C00F H00F 120.8 . . ?
C006 C00F C00S 118.4(2) . . ?
C00S C00F H00F 120.8 . . ?
C00P C00G H00G 119.7 . . ?
C011 C00G H00G 119.7 . . ?
C011 C00G C00P 120.6(2) . . ?
C00A C00H H00H 118.7 . . ?
C00A C00H C00L 122.7(2) . . ?
C00L C00H H00H 118.7 . . ?
C00A C00I H00I 120.3 . . ?
C00M C00I C00A 119.4(2) . . ?
C00M C00I H00I 120.3 . . ?
C005 C00J H00J 120.8 . . ?
C005 C00J C010 118.3(2) . . ?
C010 C00J H00J 120.8 . . ?
C009 C00K H00K 119.8 . . ?
C009 C00K C00N 120.3(2) . . ?
C00N C00K H00K 119.8 . . ?
C00H C00L C00Q 116.04(19) . . ?
C00U C00L C00H 116.5(2) . . ?
C00U C00L C00Q 127.3(2) . . ?
C00I C00M H00M 119.8 . . ?
C00I C00M C00U 120.5(2) . . ?
C00U C00M H00M 119.8 . . ?
C00K C00N H00N 120.1 . . ?
C00K C00N C00Z 119.8(2) . . ?
C00Z C00N H00N 120.1 . . ?
C00R C00O H00O 120.8 . . ?
C00R C00O C00V 118.4(2) . . ?
C00V C00O H00O 120.8 . . ?
C00G C00P N004 123.6(2) . . ?
C00G C00P C00T 118.1(2) . . ?
C00T C00P N004 118.3(2) . . ?
N004 C00Q C005 110.53(17) . . ?
N004 C00Q C00L 111.79(17) . . ?
N004 C00Q C00X 108.35(17) . . ?
C005 C00Q C00L 114.72(18) . . ?
C005 C00Q C00X 100.65(16) . . ?
C00L C00Q C00X 110.10(17) . . ?
C00B C00R Cl01 118.11(18) . . ?
C00O C00R Cl01 120.27(18) . . ?
C00O C00R C00B 121.6(2) . . ?
C00F C00S H00S 120.0 . . ?
C00F C00S C010 120.1(2) . . ?
C010 C00S H00S 120.0 . . ?
O003 C00T C00P 121.1(2) . . ?
C00W C00T O003 117.4(2) . . ?
C00W C00T C00P 121.5(2) . . ?
O003 C00U C00M 113.0(2) . . ?
C00L C00U O003 125.8(2) . . ?
C00L C00U C00M 121.2(2) . . ?
C00E C00V C00O 120.8(2) . . ?
C00E C00V H00V 119.6 . . ?
C00O C00V H00V 119.6 . . ?
C00T C00W H00W 120.3 . . ?
C00T C00W C012 119.3(2) . . ?
C012 C00W H00W 120.3 . . ?
C007 C00X C00Q 111.09(18) . . ?
C007 C00X C00Y 127.38(19) . . ?
C00Y C00X C00Q 121.28(18) . . ?
O002 C00Y C00D 120.32(19) . . ?
O002 C00Y C00X 120.8(2) . . ?
C00X C00Y C00D 118.75(19) . . ?
C00C C00Z C00N 120.4(2) . . ?
C00C C00Z H00Z 119.8 . . ?
C00N C00Z H00Z 119.8 . . ?
C00J C010 C00S 121.6(2) . . ?
C00J C010 H010 119.2 . . ?
C00S C010 H010 119.2 . . ?
C00G C011 H011 119.8 . . ?
C00G C011 C012 120.4(2) . . ?
C012 C011 H011 119.8 . . ?
C00W C012 C011 120.0(2) . . ?
C00W C012 H012 120.0 . . ?
C011 C012 H012 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_kn_02_09_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2226414'
loop_
_audit_author_name
_audit_author_address
'PROF. INDUBHUSAN DEB'
;CSIR Indian institute of chemical biology
India
;
_audit_update_record             
;
2022-12-14 deposited with the CCDC.	2023-04-19 downloaded from the CCDC.
;
_audit_creation_date             2022-12-13
_audit_creation_method           
;
Olex2 1.3
(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         'C35 H25 N O'
_chemical_formula_sum            'C35 H25 N O'
_chemical_formula_weight         475.56
_chemical_absolute_configuration syn
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   9.8267(12)
_cell_length_b                   9.9692(11)
_cell_length_c                   24.995(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2448.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9797
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      63.63
_cell_measurement_theta_min      4.50
_shelx_estimated_absorpt_T_max   0.901
_shelx_estimated_absorpt_T_min   0.795
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  0.5829
_exptl_absorpt_correction_T_min  0.3814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1545 before and 0.0803 after correction.
The Ratio of minimum to maximum transmission is 0.6543.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_recrystallization_method 'SLOW EVAPORATION'
_exptl_crystal_size_max          0.404
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            45710
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        63.640
_diffrn_reflns_theta_max         63.640
_diffrn_reflns_theta_min         4.775
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CPAD area detector'
_diffrn_detector_area_resol_mean 7.407
_diffrn_detector_type            'Bruker Photon III'
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX3_IMuS Diamond_Photon III (1)'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    '0.5 mm double-pinhole'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_type              'Incoatec I\ms Diamond'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.734
_reflns_Friedel_fraction_full    0.970
_reflns_Friedel_fraction_max     0.970
_reflns_number_gt                3918
_reflns_number_total             3942
_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 V8.38A (Bruker AXS)'
_computing_data_collection       'Bruker APEX3 ver.2018.7-2(Bruker AXS)'
_computing_data_reduction        'Bruker SAINT V8.38A (Bruker AXS)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Flack x determined using 1649 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(8)
_refine_ls_extinction_coef       0.077(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         3942
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.142
_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)+(0.0574P)²+0.3246P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0929
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Riding coordinates:
 N1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C13(H13), C10(H10), C18(H18), C2(H2), C25(H25), C28(H28), C17(H17),
 C5(H5), C24(H24), C4(H4), C11(H11), C26(H26), C12(H12), C35(H35), C19(H19),
 C27(H27), C3(H3), C31(H31), C34(H34), C32(H32), C33(H33)
;
_atom_sites_solution_hydrogens   mixed
_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
O1 O 0.34785(18) 0.63523(15) 0.35898(6) 0.0357(4) Uani 1 1 d . . . . .
N1 N 0.39140(18) 0.51874(17) 0.47085(7) 0.0264(4) Uani 1 1 d . . . . .
H1 H 0.310626 0.485664 0.478406 0.032 Uiso 1 1 d R U . . .
C6 C 0.5558(2) 0.6642(2) 0.51277(8) 0.0269(5) Uani 1 1 d . . . . .
C22 C 0.3809(2) 0.4087(2) 0.38278(8) 0.0258(5) Uani 1 1 d . . . . .
C15 C 0.4750(2) 0.2888(2) 0.45573(8) 0.0258(5) Uani 1 1 d . . . . .
C1 C 0.4599(2) 0.5607(2) 0.51813(8) 0.0257(5) Uani 1 1 d . . . . .
C21 C 0.3354(2) 0.2809(2) 0.37992(8) 0.0256(5) Uani 1 1 d . . . . .
C30 C 0.3675(2) 0.4910(2) 0.28471(9) 0.0275(5) Uani 1 1 d . . . . .
C23 C 0.2478(2) 0.2204(2) 0.33835(9) 0.0268(5) Uani 1 1 d . . . . .
C20 C 0.3899(2) 0.2040(2) 0.42587(8) 0.0257(5) Uani 1 1 d . . . . .
C16 C 0.5452(2) 0.2410(2) 0.49980(9) 0.0289(5) Uani 1 1 d . . . . .
H16 H 0.605773 0.297446 0.519076 0.035 Uiso 1 1 calc R U . . .
C13 C 0.7879(2) 0.6436(2) 0.40504(8) 0.0301(5) Uani 1 1 d . . . . .
H13 H 0.822110 0.731782 0.410224 0.036 Uiso 1 1 calc R U . . .
C10 C 0.6886(2) 0.3902(2) 0.38849(8) 0.0299(5) Uani 1 1 d . . . . .
H10 H 0.654184 0.302559 0.382288 0.036 Uiso 1 1 calc R U . . .
C8 C 0.6597(2) 0.6117(2) 0.42475(8) 0.0264(5) Uani 1 1 d . . . . .
C9 C 0.6086(2) 0.4824(2) 0.41647(8) 0.0255(5) Uani 1 1 d . . . . .
C29 C 0.3626(2) 0.5196(2) 0.34360(9) 0.0273(5) Uani 1 1 d . . . . .
C18 C 0.4371(2) 0.0256(2) 0.48682(9) 0.0319(5) Uani 1 1 d . . . . .
H18 H 0.423252 -0.064093 0.498500 0.038 Uiso 1 1 calc R U . . .
C14 C 0.4680(2) 0.4310(2) 0.43321(8) 0.0252(5) Uani 1 1 d . . . . .
C2 C 0.4302(2) 0.5085(2) 0.56842(8) 0.0291(5) Uani 1 1 d . . . . .
H2 H 0.364442 0.439220 0.572007 0.035 Uiso 1 1 calc R U . . .
C25 C 0.2058(2) 0.0463(2) 0.27369(9) 0.0356(5) Uani 1 1 d . . . . .
H25 H 0.232189 -0.035627 0.257260 0.043 Uiso 1 1 calc R U . . .
C28 C 0.1325(2) 0.2873(2) 0.32003(9) 0.0292(5) Uani 1 1 d . . . . .
H28 H 0.107539 0.370608 0.335658 0.035 Uiso 1 1 calc R U . . .
C17 C 0.5250(2) 0.1087(2) 0.51514(9) 0.0317(5) Uani 1 1 d . . . . .
H17 H 0.571867 0.074397 0.545434 0.038 Uiso 1 1 calc R U . . .
C5 C 0.6235(2) 0.7111(2) 0.55801(8) 0.0286(5) Uani 1 1 d . . . . .
H5 H 0.690079 0.779653 0.554602 0.034 Uiso 1 1 calc R U . . .
C24 C 0.2831(2) 0.0985(2) 0.31477(9) 0.0308(5) Uani 1 1 d . . . . .
H24 H 0.360879 0.051136 0.327077 0.037 Uiso 1 1 calc R U . . .
C4 C 0.5941(2) 0.6580(2) 0.60818(9) 0.0304(5) Uani 1 1 d . . . . .
H4 H 0.640712 0.690297 0.638873 0.036 Uiso 1 1 calc R U . . .
C11 C 0.8169(2) 0.4232(2) 0.36955(9) 0.0334(5) Uani 1 1 d . . . . .
H11 H 0.869770 0.358674 0.350842 0.040 Uiso 1 1 calc R U . . .
C26 C 0.0900(2) 0.1122(3) 0.25621(9) 0.0370(5) Uani 1 1 d . . . . .
H26 H 0.035686 0.074523 0.228606 0.044 Uiso 1 1 calc R U . . .
C7 C 0.5834(2) 0.7159(2) 0.45728(8) 0.0283(5) Uani 1 1 d . . . . .
H7A H 0.638085 0.799118 0.459429 0.034 Uiso 1 1 calc R U . . .
H7B H 0.496267 0.737551 0.439396 0.034 Uiso 1 1 calc R U . . .
C12 C 0.8672(2) 0.5510(2) 0.37813(9) 0.0320(5) Uani 1 1 d . . . . .
H12 H 0.955267 0.574933 0.365675 0.038 Uiso 1 1 calc R U . . .
C35 C 0.2985(2) 0.5786(2) 0.25030(9) 0.0310(5) Uani 1 1 d . . . . .
H35 H 0.252335 0.654337 0.264516 0.037 Uiso 1 1 calc R U . . .
C19 C 0.3692(2) 0.0718(2) 0.44170(9) 0.0297(5) Uani 1 1 d . . . . .
H19 H 0.310094 0.014534 0.422133 0.036 Uiso 1 1 calc R U . . .
C27 C 0.0538(2) 0.2340(2) 0.27932(9) 0.0344(5) Uani 1 1 d . . . . .
H27 H -0.024743 0.280433 0.267194 0.041 Uiso 1 1 calc R U . . .
C3 C 0.4968(2) 0.5579(2) 0.61355(9) 0.0308(5) Uani 1 1 d . . . . .
H3 H 0.475714 0.523129 0.647946 0.037 Uiso 1 1 calc R U . . .
C31 C 0.4391(2) 0.3830(2) 0.26281(9) 0.0303(5) Uani 1 1 d . . . . .
H31 H 0.488067 0.324094 0.285665 0.036 Uiso 1 1 calc R U . . .
C34 C 0.2972(2) 0.5554(2) 0.19582(10) 0.0357(5) Uani 1 1 d . . . . .
H34 H 0.248596 0.614156 0.172793 0.043 Uiso 1 1 calc R U . . .
C32 C 0.4391(2) 0.3610(2) 0.20822(9) 0.0346(5) Uani 1 1 d . . . . .
H32 H 0.488504 0.287683 0.193650 0.042 Uiso 1 1 calc R U . . .
C33 C 0.3669(3) 0.4464(2) 0.17463(9) 0.0370(6) Uani 1 1 d . . . . .
H33 H 0.365134 0.430202 0.137186 0.044 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 C29 1.224(3) . ?
N1 H1 0.8800 . ?
N1 C1 1.423(3) . ?
N1 C14 1.489(3) . ?
C6 C1 1.404(3) . ?
C6 C5 1.393(3) . ?
C6 C7 1.504(3) . ?
C22 C21 1.352(3) . ?
C22 C29 1.488(3) . ?
C22 C14 1.540(3) . ?
C15 C20 1.404(3) . ?
C15 C16 1.385(3) . ?
C15 C14 1.526(3) . ?
C1 C2 1.392(3) . ?
C21 C23 1.478(3) . ?
C21 C20 1.481(3) . ?
C30 C29 1.500(3) . ?
C30 C35 1.400(3) . ?
C30 C31 1.398(3) . ?
C23 C28 1.392(3) . ?
C23 C24 1.395(3) . ?
C20 C19 1.391(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(3) . ?
C13 H13 0.9500 . ?
C13 C8 1.389(3) . ?
C13 C12 1.382(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.397(3) . ?
C10 C11 1.386(3) . ?
C8 C9 1.398(3) . ?
C8 C7 1.518(3) . ?
C9 C14 1.532(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.391(3) . ?
C18 C19 1.389(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.394(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.379(3) . ?
C25 C26 1.385(4) . ?
C28 H28 0.9500 . ?
C28 C27 1.384(3) . ?
C17 H17 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.392(3) . ?
C24 H24 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.387(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C12 H12 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.381(3) . ?
C19 H19 0.9500 . ?
C27 H27 0.9500 . ?
C3 H3 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.382(3) . ?
C34 H34 0.9500 . ?
C34 C33 1.389(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.391(3) . ?
C33 H33 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 H1 111.0 . . ?
C1 N1 C14 117.27(16) . . ?
C14 N1 H1 111.8 . . ?
C1 C6 C7 117.44(18) . . ?
C5 C6 C1 119.3(2) . . ?
C5 C6 C7 123.19(19) . . ?
C21 C22 C29 128.74(19) . . ?
C21 C22 C14 111.26(18) . . ?
C29 C22 C14 119.92(18) . . ?
C20 C15 C14 109.67(18) . . ?
C16 C15 C20 120.8(2) . . ?
C16 C15 C14 129.4(2) . . ?
C6 C1 N1 117.03(18) . . ?
C2 C1 N1 122.74(19) . . ?
C2 C1 C6 120.14(19) . . ?
C22 C21 C23 127.9(2) . . ?
C22 C21 C20 109.13(18) . . ?
C23 C21 C20 123.01(19) . . ?
C35 C30 C29 117.95(19) . . ?
C31 C30 C29 123.13(19) . . ?
C31 C30 C35 118.9(2) . . ?
C28 C23 C21 120.69(19) . . ?
C28 C23 C24 118.7(2) . . ?
C24 C23 C21 120.51(19) . . ?
C15 C20 C21 108.38(18) . . ?
C19 C20 C15 120.4(2) . . ?
C19 C20 C21 131.2(2) . . ?
C15 C16 H16 120.8 . . ?
C15 C16 C17 118.4(2) . . ?
C17 C16 H16 120.8 . . ?
C8 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C12 C13 C8 122.0(2) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C11 C10 C9 121.8(2) . . ?
C13 C8 C9 119.0(2) . . ?
C13 C8 C7 118.7(2) . . ?
C9 C8 C7 122.19(19) . . ?
C10 C9 C8 118.56(19) . . ?
C10 C9 C14 115.10(18) . . ?
C8 C9 C14 126.29(19) . . ?
O1 C29 C22 120.48(19) . . ?
O1 C29 C30 119.42(19) . . ?
C22 C29 C30 120.06(18) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C19 C18 C17 120.9(2) . . ?
N1 C14 C22 108.71(16) . . ?
N1 C14 C15 109.59(16) . . ?
N1 C14 C9 115.57(17) . . ?
C15 C14 C22 101.14(17) . . ?
C15 C14 C9 111.76(17) . . ?
C9 C14 C22 109.04(16) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0(2) . . ?
C3 C2 H2 120.0 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.5(2) . . ?
C26 C25 H25 119.7 . . ?
C23 C28 H28 119.6 . . ?
C27 C28 C23 120.8(2) . . ?
C27 C28 H28 119.6 . . ?
C16 C17 C18 121.0(2) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.3(2) . . ?
C4 C5 H5 119.8 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.5(2) . . ?
C25 C24 H24 119.8 . . ?
C5 C4 H4 119.9 . . ?
C3 C4 C5 120.2(2) . . ?
C3 C4 H4 119.9 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.4(2) . . ?
C12 C11 H11 120.3 . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.6(2) . . ?
C27 C26 H26 120.2 . . ?
C6 C7 C8 110.41(17) . . ?
C6 C7 H7A 109.6 . . ?
C6 C7 H7B 109.6 . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C13 C12 C11 119.3(2) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C30 C35 H35 119.8 . . ?
C34 C35 C30 120.4(2) . . ?
C34 C35 H35 119.8 . . ?
C20 C19 H19 120.8 . . ?
C18 C19 C20 118.4(2) . . ?
C18 C19 H19 120.8 . . ?
C28 C27 C26 119.8(2) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 119.9(2) . . ?
C4 C3 H3 120.0 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.6(2) . . ?
C32 C31 H31 119.7 . . ?
C35 C34 H34 119.9 . . ?
C35 C34 C33 120.1(2) . . ?
C33 C34 H34 119.9 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 119.9(2) . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 120.0(2) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?

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
N1 C1 C2 C3 -177.22(19) . . . . ?
C6 C1 C2 C3 -0.8(3) . . . . ?
C6 C5 C4 C3 -0.1(3) . . . . ?
C22 C21 C23 C28 -45.2(3) . . . . ?
C22 C21 C23 C24 131.4(2) . . . . ?
C22 C21 C20 C15 -2.4(2) . . . . ?
C22 C21 C20 C19 177.4(2) . . . . ?
C15 C20 C19 C18 -1.5(3) . . . . ?
C15 C16 C17 C18 0.4(3) . . . . ?
C1 N1 C14 C22 -174.71(17) . . . . ?
C1 N1 C14 C15 75.6(2) . . . . ?
C1 N1 C14 C9 -51.8(2) . . . . ?
C1 C6 C5 C4 -1.5(3) . . . . ?
C1 C6 C7 C8 -70.2(2) . . . . ?
C1 C2 C3 C4 -0.8(3) . . . . ?
C21 C22 C29 O1 144.6(2) . . . . ?
C21 C22 C29 C30 -37.7(3) . . . . ?
C21 C22 C14 N1 -110.17(19) . . . . ?
C21 C22 C14 C15 5.1(2) . . . . ?
C21 C22 C14 C9 123.03(19) . . . . ?
C21 C23 C28 C27 176.9(2) . . . . ?
C21 C23 C24 C25 -176.0(2) . . . . ?
C21 C20 C19 C18 178.7(2) . . . . ?
C30 C35 C34 C33 -1.3(3) . . . . ?
C30 C31 C32 C33 -0.4(3) . . . . ?
C23 C21 C20 C15 176.61(18) . . . . ?
C23 C21 C20 C19 -3.6(4) . . . . ?
C23 C28 C27 C26 -0.1(3) . . . . ?
C20 C15 C16 C17 -2.7(3) . . . . ?
C20 C15 C14 N1 108.14(18) . . . . ?
C20 C15 C14 C22 -6.5(2) . . . . ?
C20 C15 C14 C9 -122.41(19) . . . . ?
C20 C21 C23 C28 136.0(2) . . . . ?
C20 C21 C23 C24 -47.3(3) . . . . ?
C16 C15 C20 C21 -176.9(2) . . . . ?
C16 C15 C20 C19 3.3(3) . . . . ?
C16 C15 C14 N1 -68.9(3) . . . . ?
C16 C15 C14 C22 176.4(2) . . . . ?
C16 C15 C14 C9 60.5(3) . . . . ?
C13 C8 C9 C10 -0.2(3) . . . . ?
C13 C8 C9 C14 -177.39(19) . . . . ?
C13 C8 C7 C6 -119.2(2) . . . . ?
C10 C9 C14 N1 169.89(17) . . . . ?
C10 C9 C14 C22 -67.3(2) . . . . ?
C10 C9 C14 C15 43.6(2) . . . . ?
C10 C11 C12 C13 -0.6(3) . . . . ?
C8 C13 C12 C11 1.2(3) . . . . ?
C8 C9 C14 N1 -12.8(3) . . . . ?
C8 C9 C14 C22 110.0(2) . . . . ?
C8 C9 C14 C15 -139.0(2) . . . . ?
C9 C10 C11 C12 -0.5(3) . . . . ?
C9 C8 C7 C6 57.2(3) . . . . ?
C29 C22 C21 C23 -4.3(4) . . . . ?
C29 C22 C21 C20 174.60(19) . . . . ?
C29 C22 C14 N1 72.9(2) . . . . ?
C29 C22 C14 C15 -171.81(18) . . . . ?
C29 C22 C14 C9 -53.9(2) . . . . ?
C29 C30 C35 C34 -178.6(2) . . . . ?
C29 C30 C31 C32 179.6(2) . . . . ?
C14 N1 C1 C6 77.2(2) . . . . ?
C14 N1 C1 C2 -106.3(2) . . . . ?
C14 C22 C21 C23 179.07(19) . . . . ?
C14 C22 C21 C20 -2.0(2) . . . . ?
C14 C22 C29 O1 -39.1(3) . . . . ?
C14 C22 C29 C30 138.6(2) . . . . ?
C14 C15 C20 C21 5.8(2) . . . . ?
C14 C15 C20 C19 -174.05(19) . . . . ?
C14 C15 C16 C17 174.1(2) . . . . ?
C25 C26 C27 C28 -0.9(3) . . . . ?
C28 C23 C24 C25 0.7(3) . . . . ?
C17 C18 C19 C20 -0.8(3) . . . . ?
C5 C6 C1 N1 178.56(19) . . . . ?
C5 C6 C1 C2 1.9(3) . . . . ?
C5 C6 C7 C8 107.7(2) . . . . ?
C5 C4 C3 C2 1.2(3) . . . . ?
C24 C23 C28 C27 0.2(3) . . . . ?
C24 C25 C26 C27 1.8(4) . . . . ?
C11 C10 C9 C8 0.8(3) . . . . ?
C11 C10 C9 C14 178.4(2) . . . . ?
C26 C25 C24 C23 -1.7(3) . . . . ?
C7 C6 C1 N1 -3.5(3) . . . . ?
C7 C6 C1 C2 179.89(19) . . . . ?
C7 C6 C5 C4 -179.33(19) . . . . ?
C7 C8 C9 C10 -176.56(19) . . . . ?
C7 C8 C9 C14 6.2(3) . . . . ?
C12 C13 C8 C9 -0.9(3) . . . . ?
C12 C13 C8 C7 175.7(2) . . . . ?
C35 C30 C29 O1 -27.6(3) . . . . ?
C35 C30 C29 C22 154.7(2) . . . . ?
C35 C30 C31 C32 -1.5(3) . . . . ?
C35 C34 C33 C32 -0.6(4) . . . . ?
C19 C18 C17 C16 1.4(3) . . . . ?
C31 C30 C29 O1 151.3(2) . . . . ?
C31 C30 C29 C22 -26.4(3) . . . . ?
C31 C30 C35 C34 2.4(3) . . . . ?
C31 C32 C33 C34 1.5(3) . . . . ?

_olex2_submission_original_sample_id KN_02_09
_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_kn_01_236_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2226412'
loop_
_audit_author_name
_audit_author_address
'PROF. INDUBHUSAN DEB'
;CSIR Indian institute of chemical biology
India
;
_audit_update_record             
;
2022-12-14 deposited with the CCDC.	2023-04-19 downloaded from the CCDC.
;
_audit_creation_date             2022-11-23
_audit_creation_method           
;
Olex2 1.3
(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         'C36 H25 N O2'
_chemical_formula_sum            'C36 H25 N O2'
_chemical_formula_weight         503.57
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   10.6943(5)
_cell_length_b                   11.3031(6)
_cell_length_c                   12.5505(6)
_cell_angle_alpha                70.5720(10)
_cell_angle_beta                 89.8510(10)
_cell_angle_gamma                66.3090(10)
_cell_volume                     1294.96(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    101.0
_cell_measurement_theta_max      68.16
_cell_measurement_theta_min      4.91
_shelx_estimated_absorpt_T_max   0.886
_shelx_estimated_absorpt_T_min   0.706
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5724
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1306 before and 0.0681 after correction.
The Ratio of minimum to maximum transmission is 0.7601.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             528
_exptl_crystal_recrystallization_method 'slow evaporation'
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            55903
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.191
_diffrn_reflns_theta_min         4.907
_diffrn_ambient_temperature      101.0
_diffrn_detector                 'CPAD area detector'
_diffrn_detector_area_resol_mean 7.407
_diffrn_detector_type            'Bruker Photon III'
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX3_IMuS Diamond_Photon III (1)'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    '0.5 mm double-pinhole'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_type              'Incoatec I\ms Diamond'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4522
_reflns_number_total             4562
_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 V8.38A (Bruker AXS)'
_computing_data_collection       'Bruker APEX3 ver.2018.7-2(Bruker AXS)'
_computing_data_reduction        'Bruker SAINT V8.38A (Bruker AXS)'
_computing_molecular_graphics    'Bruker ShelXLe(Huebschle et all. 2011)'
_computing_publication_material  'Bruker ShelXLe(Huebschle et all. 2011)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick 2018)'
_computing_structure_solution    'SHELXT 2018/2(Sheldrick 2014)'
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4562
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0492
_refine_ls_restrained_S_all      1.038
_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)+(0.0550P)²+0.8186P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1220
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Riding coordinates:
 N1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C29(H29), C1(H1A), C8(H8), C23(H23), C17(H17), C20(H20), C30(H30),
 C9(H9), C11(H11), C26(H26), C24(H24), C10(H10), C18(H18), C19(H19), C4(H4),
 C25(H25), C34(H34), C2(H2), C3(H3), C32(H32), C36(H36), C35(H35), C33(H33)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
O2 O 0.73134(11) 0.36422(10) 0.59460(8) 0.0240(2) Uani 1 1 d . . . . .
O1 O 0.66604(11) 0.69784(12) 0.10780(9) 0.0281(3) Uani 1 1 d . . . . .
N1 N 0.50942(12) 0.64987(12) 0.28386(10) 0.0191(3) Uani 1 1 d . . . . .
H1 H 0.563980 0.565054 0.288830 0.023 Uiso 1 1 d R U . . .
C14 C 0.62810(14) 0.59937(14) 0.46961(12) 0.0190(3) Uani 1 1 d . . . . .
C21 C 0.47991(14) 0.83432(14) 0.36290(12) 0.0199(3) Uani 1 1 d . . . . .
C22 C 0.60834(15) 0.61099(14) 0.67013(12) 0.0208(3) Uani 1 1 d . . . . .
C6 C 0.44407(15) 0.73454(14) 0.17068(12) 0.0200(3) Uani 1 1 d . . . . .
C16 C 0.47595(14) 0.80857(15) 0.47940(12) 0.0204(3) Uani 1 1 d . . . . .
C13 C 0.57865(14) 0.70274(14) 0.34543(12) 0.0188(3) Uani 1 1 d . . . . .
C28 C 0.71757(14) 0.44982(14) 0.49874(12) 0.0193(3) Uani 1 1 d . . . . .
C15 C 0.57253(14) 0.66335(15) 0.54436(12) 0.0197(3) Uani 1 1 d . . . . .
C12 C 0.73519(15) 0.72229(15) 0.18495(13) 0.0225(3) Uani 1 1 d . . . . .
C27 C 0.74562(16) 0.55930(15) 0.71936(13) 0.0243(3) Uani 1 1 d . . . . .
H27 H 0.816478 0.548947 0.672716 0.029 Uiso 1 1 calc R U . . .
C29 C 0.78596(15) 0.40572(15) 0.40757(12) 0.0228(3) Uani 1 1 d . . . . .
H29 H 0.791619 0.474134 0.341329 0.027 Uiso 1 1 calc R U . . .
C7 C 0.70086(14) 0.72509(14) 0.29158(12) 0.0203(3) Uani 1 1 d . . . . .
C5 C 0.52244(16) 0.76020(15) 0.08470(13) 0.0231(3) Uani 1 1 d . . . . .
C1 C 0.30159(16) 0.78701(16) 0.13940(13) 0.0257(3) Uani 1 1 d . . . . .
H1A H 0.245574 0.770883 0.196387 0.031 Uiso 1 1 calc R U . . .
C8 C 0.78970(16) 0.74492(15) 0.35855(13) 0.0254(3) Uani 1 1 d . . . . .
H8 H 0.766822 0.751273 0.430245 0.030 Uiso 1 1 calc R U . . .
C23 C 0.50599(16) 0.62408(15) 0.74061(13) 0.0239(3) Uani 1 1 d . . . . .
H23 H 0.412197 0.659411 0.708295 0.029 Uiso 1 1 calc R U . . .
C17 C 0.39246(15) 0.91355(16) 0.51694(14) 0.0251(3) Uani 1 1 d . . . . .
H17 H 0.389590 0.896680 0.596082 0.030 Uiso 1 1 calc R U . . .
C20 C 0.40341(15) 0.96529(15) 0.28190(13) 0.0242(3) Uani 1 1 d . . . . .
H20 H 0.407814 0.983194 0.202800 0.029 Uiso 1 1 calc R U . . .
C30 C 0.84009(15) 0.27475(15) 0.41366(13) 0.0225(3) Uani 1 1 d . . . . .
H30 H 0.836385 0.207123 0.481531 0.027 Uiso 1 1 calc R U . . .
C31 C 0.90501(15) 0.22655(16) 0.32394(13) 0.0249(3) Uani 1 1 d . . . . .
C9 C 0.90914(16) 0.75569(16) 0.32518(15) 0.0294(4) Uani 1 1 d . . . . .
H9 H 0.967587 0.767331 0.373837 0.035 Uiso 1 1 calc R U . . .
C11 C 0.85529(16) 0.73440(16) 0.15025(14) 0.0284(3) Uani 1 1 d . . . . .
H11 H 0.876944 0.732300 0.077253 0.034 Uiso 1 1 calc R U . . .
C26 C 0.77880(17) 0.52315(17) 0.83574(14) 0.0289(4) Uani 1 1 d . . . . .
H26 H 0.872227 0.489061 0.868412 0.035 Uiso 1 1 calc R U . . .
C24 C 0.54034(17) 0.58592(17) 0.85715(13) 0.0286(3) Uani 1 1 d . . . . .
H24 H 0.470202 0.593763 0.904474 0.034 Uiso 1 1 calc R U . . .
C10 C 0.94260(17) 0.74929(17) 0.21982(15) 0.0314(4) Uani 1 1 d . . . . .
H10 H 1.024978 0.755134 0.195937 0.038 Uiso 1 1 calc R U . . .
C18 C 0.31356(16) 1.04367(16) 0.43497(15) 0.0286(4) Uani 1 1 d . . . . .
H18 H 0.254100 1.116017 0.458535 0.034 Uiso 1 1 calc R U . . .
C19 C 0.32000(16) 1.06979(16) 0.31963(15) 0.0285(4) Uani 1 1 d . . . . .
H19 H 0.266794 1.160232 0.265546 0.034 Uiso 1 1 calc R U . . .
C4 C 0.46224(19) 0.83742(17) -0.02813(13) 0.0312(4) Uani 1 1 d . . . . .
H4 H 0.517839 0.855178 -0.085056 0.037 Uiso 1 1 calc R U . . .
C25 C 0.67632(18) 0.53638(17) 0.90513(13) 0.0300(4) Uani 1 1 d . . . . .
H25 H 0.699432 0.511597 0.984972 0.036 Uiso 1 1 calc R U . . .
C34 C 1.03493(18) 0.1283(2) 0.15690(16) 0.0382(4) Uani 1 1 d . . . . .
H34 H 1.079428 0.094803 0.100509 0.046 Uiso 1 1 calc R U . . .
C2 C 0.24099(18) 0.86227(17) 0.02629(14) 0.0330(4) Uani 1 1 d . . . . .
H2 H 0.144104 0.895969 0.006222 0.040 Uiso 1 1 calc R U . . .
C3 C 0.32078(19) 0.88885(17) -0.05802(14) 0.0353(4) Uani 1 1 d . . . . .
H3 H 0.278788 0.941751 -0.135401 0.042 Uiso 1 1 calc R U . . .
C32 C 0.95080(19) 0.08824(19) 0.33685(18) 0.0372(4) Uani 1 1 d . . . . .
H32 H 0.936838 0.026013 0.403063 0.045 Uiso 1 1 calc R U . . .
C36 C 0.9247(2) 0.31593(18) 0.22394(15) 0.0415(5) Uani 1 1 d . . . . .
H36 H 0.894299 0.411139 0.212828 0.050 Uiso 1 1 calc R U . . .
C35 C 0.9879(2) 0.2672(2) 0.14129(15) 0.0473(5) Uani 1 1 d . . . . .
H35 H 0.999120 0.329412 0.073438 0.057 Uiso 1 1 calc R U . . .
C33 C 1.0167(2) 0.0392(2) 0.2546(2) 0.0454(5) Uani 1 1 d . . . . .
H33 H 1.049351 -0.056326 0.266020 0.054 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
O2 C28 1.2318(17) . ?
O1 C12 1.3809(18) . ?
O1 C5 1.3913(19) . ?
N1 H1 0.8800 . ?
N1 C6 1.4091(18) . ?
N1 C13 1.4724(17) . ?
C14 C13 1.5396(19) . ?
C14 C28 1.4824(19) . ?
C14 C15 1.363(2) . ?
C21 C16 1.397(2) . ?
C21 C13 1.5261(19) . ?
C21 C20 1.387(2) . ?
C22 C15 1.479(2) . ?
C22 C27 1.398(2) . ?
C22 C23 1.398(2) . ?
C6 C5 1.390(2) . ?
C6 C1 1.396(2) . ?
C16 C15 1.476(2) . ?
C16 C17 1.395(2) . ?
C13 C7 1.5414(19) . ?
C28 C29 1.475(2) . ?
C12 C7 1.394(2) . ?
C12 C11 1.399(2) . ?
C27 H27 0.9500 . ?
C27 C26 1.384(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.330(2) . ?
C7 C8 1.400(2) . ?
C5 C4 1.383(2) . ?
C1 H1A 0.9500 . ?
C1 C2 1.385(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(2) . ?
C20 H20 0.9500 . ?
C20 C19 1.392(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.465(2) . ?
C31 C32 1.388(2) . ?
C31 C36 1.402(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(2) . ?
C11 H11 0.9500 . ?
C11 C10 1.375(2) . ?
C26 H26 0.9500 . ?
C26 C25 1.390(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(2) . ?
C10 H10 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.385(2) . ?
C19 H19 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.385(3) . ?
C25 H25 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.385(3) . ?
C34 C33 1.375(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(3) . ?
C3 H3 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.390(3) . ?
C36 H36 0.9500 . ?
C36 C35 1.383(2) . ?
C35 H35 0.9500 . ?
C33 H33 0.9500 . ?

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
C12 O1 C5 120.90(11) . . ?
C6 N1 H1 111.3 . . ?
C6 N1 C13 117.77(11) . . ?
C13 N1 H1 111.3 . . ?
C28 C14 C13 122.56(12) . . ?
C15 C14 C13 110.78(12) . . ?
C15 C14 C28 126.57(13) . . ?
C16 C21 C13 109.99(12) . . ?
C20 C21 C16 120.96(14) . . ?
C20 C21 C13 129.03(13) . . ?
C27 C22 C15 119.64(13) . . ?
C27 C22 C23 118.84(13) . . ?
C23 C22 C15 121.24(13) . . ?
C5 C6 N1 120.14(13) . . ?
C5 C6 C1 117.84(13) . . ?
C1 C6 N1 121.87(13) . . ?
C21 C16 C15 108.67(12) . . ?
C17 C16 C21 120.66(14) . . ?
C17 C16 C15 130.64(14) . . ?
N1 C13 C14 107.74(11) . . ?
N1 C13 C21 113.32(11) . . ?
N1 C13 C7 113.84(11) . . ?
C14 C13 C7 110.20(11) . . ?
C21 C13 C14 101.31(11) . . ?
C21 C13 C7 109.68(11) . . ?
O2 C28 C14 121.47(13) . . ?
O2 C28 C29 120.79(13) . . ?
C29 C28 C14 117.71(12) . . ?
C14 C15 C22 129.07(13) . . ?
C14 C15 C16 109.11(12) . . ?
C16 C15 C22 121.44(12) . . ?
O1 C12 C7 126.19(13) . . ?
O1 C12 C11 113.03(13) . . ?
C7 C12 C11 120.60(14) . . ?
C22 C27 H27 119.8 . . ?
C26 C27 C22 120.30(14) . . ?
C26 C27 H27 119.8 . . ?
C28 C29 H29 118.4 . . ?
C30 C29 C28 123.14(13) . . ?
C30 C29 H29 118.4 . . ?
C12 C7 C13 126.78(13) . . ?
C12 C7 C8 116.58(13) . . ?
C8 C7 C13 116.59(13) . . ?
C6 C5 O1 120.74(13) . . ?
C4 C5 O1 117.33(14) . . ?
C4 C5 C6 121.66(15) . . ?
C6 C1 H1A 119.6 . . ?
C2 C1 C6 120.77(15) . . ?
C2 C1 H1A 119.6 . . ?
C7 C8 H8 118.5 . . ?
C9 C8 C7 123.04(15) . . ?
C9 C8 H8 118.5 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.47(14) . . ?
C24 C23 H23 119.8 . . ?
C16 C17 H17 121.0 . . ?
C18 C17 C16 117.97(14) . . ?
C18 C17 H17 121.0 . . ?
C21 C20 H20 120.9 . . ?
C21 C20 C19 118.22(14) . . ?
C19 C20 H20 120.9 . . ?
C29 C30 H30 117.4 . . ?
C29 C30 C31 125.15(14) . . ?
C31 C30 H30 117.4 . . ?
C32 C31 C30 120.13(15) . . ?
C32 C31 C36 117.79(15) . . ?
C36 C31 C30 122.07(14) . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.18(15) . . ?
C10 C9 H9 120.4 . . ?
C12 C11 H11 119.4 . . ?
C10 C11 C12 121.24(15) . . ?
C10 C11 H11 119.4 . . ?
C27 C26 H26 119.8 . . ?
C27 C26 C25 120.43(15) . . ?
C25 C26 H26 119.8 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.38(15) . . ?
C25 C24 H24 119.8 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.30(14) . . ?
C11 C10 H10 120.4 . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.26(14) . . ?
C19 C18 H18 119.4 . . ?
C20 C19 H19 119.6 . . ?
C18 C19 C20 120.89(14) . . ?
C18 C19 H19 119.6 . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 119.91(15) . . ?
C3 C4 H4 120.0 . . ?
C26 C25 H25 120.2 . . ?
C24 C25 C26 119.57(14) . . ?
C24 C25 H25 120.2 . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.52(16) . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.49(16) . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 119.31(15) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.17(17) . . ?
C33 C32 H32 119.4 . . ?
C31 C36 H36 119.6 . . ?
C35 C36 C31 120.84(17) . . ?
C35 C36 H36 119.6 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.36(19) . . ?
C36 C35 H35 119.8 . . ?
C34 C33 C32 120.28(17) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 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
O2 C28 C29 C30 14.7(2) . . . . ?
O1 C12 C7 C13 -0.5(2) . . . . ?
O1 C12 C7 C8 176.83(13) . . . . ?
O1 C12 C11 C10 -175.45(14) . . . . ?
O1 C5 C4 C3 172.73(14) . . . . ?
N1 C6 C5 O1 3.0(2) . . . . ?
N1 C6 C5 C4 176.93(13) . . . . ?
N1 C6 C1 C2 -175.66(14) . . . . ?
N1 C13 C7 C12 11.2(2) . . . . ?
N1 C13 C7 C8 -166.13(12) . . . . ?
C14 C13 C7 C12 132.36(14) . . . . ?
C14 C13 C7 C8 -44.97(16) . . . . ?
C14 C28 C29 C30 -163.12(14) . . . . ?
C21 C16 C15 C14 -3.49(16) . . . . ?
C21 C16 C15 C22 170.06(12) . . . . ?
C21 C16 C17 C18 0.2(2) . . . . ?
C21 C13 C7 C12 -116.94(15) . . . . ?
C21 C13 C7 C8 65.73(16) . . . . ?
C21 C20 C19 C18 0.0(2) . . . . ?
C22 C27 C26 C25 0.7(2) . . . . ?
C22 C23 C24 C25 1.1(2) . . . . ?
C6 N1 C13 C14 174.22(12) . . . . ?
C6 N1 C13 C21 62.99(16) . . . . ?
C6 N1 C13 C7 -63.25(16) . . . . ?
C6 C5 C4 C3 -1.4(2) . . . . ?
C6 C1 C2 C3 -1.0(2) . . . . ?
C16 C21 C13 N1 115.64(13) . . . . ?
C16 C21 C13 C14 0.52(14) . . . . ?
C16 C21 C13 C7 -115.93(13) . . . . ?
C16 C21 C20 C19 -1.5(2) . . . . ?
C16 C17 C18 C19 -1.7(2) . . . . ?
C13 N1 C6 C5 68.03(17) . . . . ?
C13 N1 C6 C1 -116.54(15) . . . . ?
C13 C14 C28 O2 -163.78(13) . . . . ?
C13 C14 C28 C29 13.99(19) . . . . ?
C13 C14 C15 C22 -169.04(13) . . . . ?
C13 C14 C15 C16 3.86(15) . . . . ?
C13 C21 C16 C15 1.66(15) . . . . ?
C13 C21 C16 C17 -179.94(12) . . . . ?
C13 C21 C20 C19 -179.86(13) . . . . ?
C13 C7 C8 C9 174.95(13) . . . . ?
C28 C14 C13 N1 54.83(16) . . . . ?
C28 C14 C13 C21 174.02(12) . . . . ?
C28 C14 C13 C7 -69.91(16) . . . . ?
C28 C14 C15 C22 14.4(2) . . . . ?
C28 C14 C15 C16 -172.73(12) . . . . ?
C28 C29 C30 C31 177.93(13) . . . . ?
C15 C14 C13 N1 -121.93(12) . . . . ?
C15 C14 C13 C21 -2.73(14) . . . . ?
C15 C14 C13 C7 113.34(13) . . . . ?
C15 C14 C28 O2 12.4(2) . . . . ?
C15 C14 C28 C29 -169.80(13) . . . . ?
C15 C22 C27 C26 173.39(13) . . . . ?
C15 C22 C23 C24 -174.16(14) . . . . ?
C15 C16 C17 C18 178.20(14) . . . . ?
C12 O1 C5 C6 -61.52(18) . . . . ?
C12 O1 C5 C4 124.34(15) . . . . ?
C12 C7 C8 C9 -2.7(2) . . . . ?
C12 C11 C10 C9 -1.5(2) . . . . ?
C27 C22 C15 C14 53.0(2) . . . . ?
C27 C22 C15 C16 -119.16(15) . . . . ?
C27 C22 C23 C24 -0.3(2) . . . . ?
C27 C26 C25 C24 0.1(2) . . . . ?
C29 C30 C31 C32 -176.17(16) . . . . ?
C29 C30 C31 C36 4.6(2) . . . . ?
C7 C12 C11 C10 0.0(2) . . . . ?
C7 C8 C9 C10 1.2(2) . . . . ?
C5 O1 C12 C7 43.9(2) . . . . ?
C5 O1 C12 C11 -140.97(14) . . . . ?
C5 C6 C1 C2 -0.1(2) . . . . ?
C5 C4 C3 C2 0.2(2) . . . . ?
C1 C6 C5 O1 -172.57(13) . . . . ?
C1 C6 C5 C4 1.3(2) . . . . ?
C1 C2 C3 C4 1.0(2) . . . . ?
C8 C9 C10 C11 0.9(2) . . . . ?
C23 C22 C15 C14 -133.17(16) . . . . ?
C23 C22 C15 C16 54.69(19) . . . . ?
C23 C22 C27 C26 -0.6(2) . . . . ?
C23 C24 C25 C26 -1.0(2) . . . . ?
C17 C16 C15 C14 178.33(14) . . . . ?
C17 C16 C15 C22 -8.1(2) . . . . ?
C17 C18 C19 C20 1.6(2) . . . . ?
C20 C21 C16 C15 -177.02(13) . . . . ?
C20 C21 C16 C17 1.4(2) . . . . ?
C20 C21 C13 N1 -65.81(18) . . . . ?
C20 C21 C13 C14 179.07(14) . . . . ?
C20 C21 C13 C7 62.61(18) . . . . ?
C30 C31 C32 C33 -177.88(16) . . . . ?
C30 C31 C36 C35 179.17(17) . . . . ?
C31 C32 C33 C34 -1.6(3) . . . . ?
C31 C36 C35 C34 -1.0(3) . . . . ?
C11 C12 C7 C13 -175.32(13) . . . . ?
C11 C12 C7 C8 2.0(2) . . . . ?
C32 C31 C36 C35 -0.1(3) . . . . ?
C36 C31 C32 C33 1.4(3) . . . . ?
C35 C34 C33 C32 0.4(3) . . . . ?
C33 C34 C35 C36 0.9(3) . . . . ?

_olex2_submission_original_sample_id kn_01_236
_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_kn_01_260_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2226415'
loop_
_audit_author_name
_audit_author_address
'PROF. INDUBHUSAN DEB'
;CSIR Indian institute of chemical biology
India
;
_audit_update_record             
;
2022-12-14 deposited with the CCDC.	2023-04-19 downloaded from the CCDC.
;
_audit_creation_date             2022-11-23
_audit_creation_method           
;
Olex2 1.3
(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         'C34 H22 Br N O2'
_chemical_formula_sum            'C34 H22 Br N O2'
_chemical_formula_weight         556.43
_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 0.0181 0.0091 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   11.7008(2)
_cell_length_b                   13.1668(3)
_cell_length_c                   17.7959(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.2500(10)
_cell_angle_gamma                90
_cell_volume                     2632.14(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      64.97
_cell_measurement_theta_min      3.94
_shelx_estimated_absorpt_T_max   0.648
_shelx_estimated_absorpt_T_min   0.490
_exptl_absorpt_coefficient_mu    2.379
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.5462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1237 before and 0.0621 after correction.
The Ratio of minimum to maximum transmission is 0.7258.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            45439
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        65.051
_diffrn_reflns_theta_max         65.051
_diffrn_reflns_theta_min         3.935
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CPAD area detector'
_diffrn_detector_area_resol_mean 7.407
_diffrn_detector_type            'Bruker Photon III'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX3_IMuS Diamond_Photon III (1)'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    '0.5 mm double-pinhole'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_type              'Incoatec I\ms Diamond'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4365
_reflns_number_total             4432
_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 V8.38A (Bruker AXS)'
_computing_data_collection       'Bruker APEX3 ver.2018.7-2(Bruker AXS)'
_computing_data_reduction        'Bruker SAINT V8.38A (Bruker AXS)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4432
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0325
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0485P)²+1.8978P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0853
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C20(H20), C18(H18), C34(H34), C12(H12), C30(H30), C17(H17), C28(H28),
 C3(H3), C9(H9), C27(H27), C33(H33), C4(H4), C2(H2), C24(H24), C31(H31),
 C32(H32), C5(H5), C11(H11), C10(H10), C26(H26), C25(H25)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Br1 Br 0.96248(2) 0.50950(2) 0.35401(2) 0.02082(10) Uani 1 1 d . . . . .
O2 O 0.60313(11) 0.80085(10) 0.64021(7) 0.0223(3) Uani 1 1 d . . . . .
O1 O 0.88514(11) 0.63477(11) 0.71479(7) 0.0240(3) Uani 1 1 d . . . . .
N1 N 0.71303(14) 0.56865(12) 0.58453(9) 0.0210(3) Uani 1 1 d . . . . .
H1 H 0.724500 0.511256 0.562351 0.025 Uiso 1 1 calc R U . . .
C21 C 0.74039(16) 0.64437(14) 0.46717(10) 0.0173(4) Uani 1 1 d . . . . .
C20 C 0.83404(16) 0.59225(14) 0.45291(10) 0.0187(4) Uani 1 1 d . . . . .
H20 H 0.895570 0.564100 0.494356 0.022 Uiso 1 1 calc R U . . .
C16 C 0.64904(16) 0.68568(13) 0.40661(11) 0.0171(4) Uani 1 1 d . . . . .
C19 C 0.83482(16) 0.58252(14) 0.37529(11) 0.0186(4) Uani 1 1 d . . . . .
C29 C 0.45971(16) 0.79616(14) 0.39737(11) 0.0177(4) Uani 1 1 d . . . . .
C13 C 0.71960(15) 0.66692(14) 0.54632(10) 0.0173(4) Uani 1 1 d . . . . .
C14 C 0.59922(15) 0.72328(13) 0.52069(10) 0.0166(4) Uani 1 1 d . . . . .
C23 C 0.41028(16) 0.75204(14) 0.56611(11) 0.0193(4) Uani 1 1 d . . . . .
C22 C 0.54190(16) 0.76191(13) 0.57989(10) 0.0173(4) Uani 1 1 d . . . . .
C18 C 0.74687(16) 0.62451(14) 0.31384(11) 0.0192(4) Uani 1 1 d . . . . .
H18 H 0.751050 0.617647 0.261531 0.023 Uiso 1 1 calc R U . . .
C7 C 0.77592(17) 0.60270(14) 0.72279(11) 0.0209(4) Uani 1 1 d . . . . .
C1 C 0.81745(16) 0.73774(14) 0.59436(11) 0.0184(4) Uani 1 1 d . . . . .
C34 C 0.38030(17) 0.75990(15) 0.32870(11) 0.0227(4) Uani 1 1 d . . . . .
H34 H 0.394321 0.696378 0.307566 0.027 Uiso 1 1 calc R U . . .
C15 C 0.56293(16) 0.73578(13) 0.44166(11) 0.0169(4) Uani 1 1 d . . . . .
C12 C 0.76179(19) 0.59891(15) 0.79749(12) 0.0264(4) Uani 1 1 d . . . . .
H12 H 0.823666 0.621487 0.841209 0.032 Uiso 1 1 calc R U . . .
C6 C 0.88809(16) 0.72152(15) 0.67042(11) 0.0206(4) Uani 1 1 d . . . . .
C30 C 0.43970(17) 0.89160(14) 0.42564(11) 0.0208(4) Uani 1 1 d . . . . .
H30 H 0.495082 0.918157 0.471063 0.025 Uiso 1 1 calc R U . . .
C17 C 0.65241(16) 0.67682(14) 0.32947(10) 0.0180(4) Uani 1 1 d . . . . .
H17 H 0.591481 0.705859 0.288114 0.022 Uiso 1 1 calc R U . . .
C28 C 0.34164(17) 0.68236(15) 0.51391(12) 0.0233(4) Uani 1 1 d . . . . .
H28 H 0.378254 0.639159 0.484680 0.028 Uiso 1 1 calc R U . . .
C3 C 0.92012(18) 0.89919(16) 0.59510(13) 0.0267(4) Uani 1 1 d . . . . .
H3 H 0.930705 0.959651 0.568693 0.032 Uiso 1 1 calc R U . . .
C8 C 0.68775(17) 0.56894(14) 0.65800(11) 0.0205(4) Uani 1 1 d . . . . .
C9 C 0.58191(19) 0.53289(15) 0.66887(13) 0.0271(4) Uani 1 1 d . . . . .
H9 H 0.519924 0.510591 0.625118 0.033 Uiso 1 1 calc R U . . .
C27 C 0.21975(18) 0.67543(17) 0.50418(14) 0.0317(5) Uani 1 1 d . . . . .
H27 H 0.173482 0.627073 0.468891 0.038 Uiso 1 1 calc R U . . .
C33 C 0.28076(18) 0.81692(17) 0.29136(12) 0.0277(4) Uani 1 1 d . . . . .
H33 H 0.226586 0.792045 0.244767 0.033 Uiso 1 1 calc R U . . .
C4 C 0.98878(18) 0.88136(17) 0.67099(12) 0.0292(5) Uani 1 1 d . . . . .
H4 H 1.046289 0.929804 0.697295 0.035 Uiso 1 1 calc R U . . .
C2 C 0.83594(17) 0.82817(15) 0.55803(12) 0.0226(4) Uani 1 1 d . . . . .
H2 H 0.788999 0.841266 0.506057 0.027 Uiso 1 1 calc R U . . .
C24 C 0.35617(18) 0.81472(16) 0.60866(12) 0.0261(4) Uani 1 1 d . . . . .
H24 H 0.402771 0.861387 0.645386 0.031 Uiso 1 1 calc R U . . .
C31 C 0.34018(18) 0.94783(15) 0.38824(12) 0.0258(4) Uani 1 1 d . . . . .
H31 H 0.326995 1.012332 0.408237 0.031 Uiso 1 1 calc R U . . .
C32 C 0.25992(18) 0.90989(16) 0.32164(12) 0.0288(5) Uani 1 1 d . . . . .
H32 H 0.190457 0.947571 0.296624 0.035 Uiso 1 1 calc R U . . .
C5 C 0.97294(17) 0.79267(17) 0.70803(12) 0.0268(4) Uani 1 1 d . . . . .
H5 H 1.020542 0.779925 0.759897 0.032 Uiso 1 1 calc R U . . .
C11 C 0.6561(2) 0.56173(15) 0.80764(13) 0.0307(5) Uani 1 1 d . . . . .
H11 H 0.645547 0.558565 0.858609 0.037 Uiso 1 1 calc R U . . .
C10 C 0.5662(2) 0.52925(16) 0.74375(14) 0.0314(5) Uani 1 1 d . . . . .
H10 H 0.493615 0.504471 0.750824 0.038 Uiso 1 1 calc R U . . .
C26 C 0.16593(19) 0.73923(19) 0.54608(14) 0.0359(5) Uani 1 1 d . . . . .
H26 H 0.082638 0.734861 0.539428 0.043 Uiso 1 1 calc R U . . .
C25 C 0.23390(19) 0.80944(18) 0.59773(14) 0.0346(5) Uani 1 1 d . . . . .
H25 H 0.196825 0.854071 0.625717 0.041 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
Br1 C19 1.9015(18) . ?
O2 C22 1.224(2) . ?
O1 C7 1.391(2) . ?
O1 C6 1.394(2) . ?
N1 H1 0.8800 . ?
N1 C13 1.474(2) . ?
N1 C8 1.419(2) . ?
C21 C20 1.375(3) . ?
C21 C16 1.398(3) . ?
C21 C13 1.524(2) . ?
C20 H20 0.9500 . ?
C20 C19 1.390(3) . ?
C16 C15 1.480(2) . ?
C16 C17 1.389(3) . ?
C19 C18 1.390(3) . ?
C29 C34 1.396(3) . ?
C29 C15 1.476(2) . ?
C29 C30 1.397(3) . ?
C13 C14 1.544(2) . ?
C13 C1 1.537(2) . ?
C14 C22 1.488(3) . ?
C14 C15 1.361(3) . ?
C23 C22 1.496(3) . ?
C23 C28 1.390(3) . ?
C23 C24 1.387(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.395(3) . ?
C7 C12 1.386(3) . ?
C7 C8 1.388(3) . ?
C1 C6 1.391(3) . ?
C1 C2 1.400(3) . ?
C34 H34 0.9500 . ?
C34 C33 1.389(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.388(3) . ?
C6 C5 1.393(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.383(3) . ?
C17 H17 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.391(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(3) . ?
C3 C2 1.384(3) . ?
C8 C9 1.389(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.396(3) . ?
C27 H27 0.9500 . ?
C27 C26 1.386(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.386(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(3) . ?
C2 H2 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.391(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.383(3) . ?
C32 H32 0.9500 . ?
C5 H5 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.384(3) . ?
C10 H10 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.387(3) . ?
C25 H25 0.9500 . ?

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
C7 O1 C6 118.41(14) . . ?
C13 N1 H1 120.9 . . ?
C8 N1 H1 120.9 . . ?
C8 N1 C13 118.29(15) . . ?
C20 C21 C16 121.90(16) . . ?
C20 C21 C13 127.53(16) . . ?
C16 C21 C13 110.56(15) . . ?
C21 C20 H20 121.4 . . ?
C21 C20 C19 117.16(16) . . ?
C19 C20 H20 121.4 . . ?
C21 C16 C15 108.19(16) . . ?
C17 C16 C21 120.13(16) . . ?
C17 C16 C15 131.66(17) . . ?
C20 C19 Br1 117.94(13) . . ?
C18 C19 Br1 119.63(14) . . ?
C18 C19 C20 122.42(17) . . ?
C34 C29 C15 121.87(17) . . ?
C34 C29 C30 119.02(17) . . ?
C30 C29 C15 119.11(17) . . ?
N1 C13 C21 107.32(14) . . ?
N1 C13 C14 113.41(15) . . ?
N1 C13 C1 113.75(15) . . ?
C21 C13 C14 100.90(14) . . ?
C21 C13 C1 110.21(15) . . ?
C1 C13 C14 110.41(14) . . ?
C22 C14 C13 120.66(15) . . ?
C15 C14 C13 111.01(15) . . ?
C15 C14 C22 128.20(16) . . ?
C28 C23 C22 122.87(17) . . ?
C24 C23 C22 117.72(17) . . ?
C24 C23 C28 119.40(18) . . ?
O2 C22 C14 119.67(16) . . ?
O2 C22 C23 120.22(17) . . ?
C14 C22 C23 120.11(16) . . ?
C19 C18 H18 120.2 . . ?
C19 C18 C17 119.55(17) . . ?
C17 C18 H18 120.2 . . ?
C12 C7 O1 117.97(18) . . ?
C12 C7 C8 121.67(19) . . ?
C8 C7 O1 120.21(17) . . ?
C6 C1 C13 126.54(17) . . ?
C6 C1 C2 116.96(17) . . ?
C2 C1 C13 116.50(16) . . ?
C29 C34 H34 120.1 . . ?
C33 C34 C29 119.84(18) . . ?
C33 C34 H34 120.1 . . ?
C29 C15 C16 124.51(16) . . ?
C14 C15 C16 109.23(16) . . ?
C14 C15 C29 126.10(17) . . ?
C7 C12 H12 120.4 . . ?
C7 C12 C11 119.2(2) . . ?
C11 C12 H12 120.4 . . ?
C1 C6 O1 125.07(17) . . ?
C1 C6 C5 120.93(19) . . ?
C5 C6 O1 113.96(16) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.76(18) . . ?
C31 C30 H30 119.6 . . ?
C16 C17 C18 118.80(16) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C23 C28 H28 119.8 . . ?
C23 C28 C27 120.48(19) . . ?
C27 C28 H28 119.8 . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(2) . . ?
C7 C8 N1 117.92(17) . . ?
C7 C8 C9 118.57(18) . . ?
C9 C8 N1 123.44(18) . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.4(2) . . ?
C10 C9 H9 119.8 . . ?
C28 C27 H27 120.1 . . ?
C26 C27 C28 119.8(2) . . ?
C26 C27 H27 120.1 . . ?
C34 C33 H33 119.8 . . ?
C32 C33 C34 120.44(19) . . ?
C32 C33 H33 119.8 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.41(19) . . ?
C5 C4 H4 120.3 . . ?
C1 C2 H2 118.8 . . ?
C3 C2 C1 122.39(19) . . ?
C3 C2 H2 118.8 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(2) . . ?
C25 C24 H24 119.9 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.82(19) . . ?
C32 C31 H31 120.1 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 C33 120.06(18) . . ?
C31 C32 H32 120.0 . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.87(19) . . ?
C4 C5 H5 119.6 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.18(19) . . ?
C10 C11 H11 119.9 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(2) . . ?
C11 C10 H10 120.0 . . ?
C27 C26 H26 120.1 . . ?
C27 C26 C25 119.9(2) . . ?
C25 C26 H26 120.1 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.2(2) . . ?
C26 C25 H25 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
Br1 C19 C18 C17 179.10(14) . . . . ?
O1 C7 C12 C11 -176.37(17) . . . . ?
O1 C7 C8 N1 -0.1(3) . . . . ?
O1 C7 C8 C9 176.93(17) . . . . ?
O1 C6 C5 C4 178.36(16) . . . . ?
N1 C13 C14 C22 66.0(2) . . . . ?
N1 C13 C14 C15 -117.77(17) . . . . ?
N1 C13 C1 C6 -6.9(3) . . . . ?
N1 C13 C1 C2 174.00(15) . . . . ?
N1 C8 C9 C10 175.73(18) . . . . ?
C21 C20 C19 Br1 -179.33(14) . . . . ?
C21 C20 C19 C18 1.1(3) . . . . ?
C21 C16 C15 C29 174.27(17) . . . . ?
C21 C16 C15 C14 -1.4(2) . . . . ?
C21 C16 C17 C18 1.3(3) . . . . ?
C21 C13 C14 C22 -179.57(15) . . . . ?
C21 C13 C14 C15 -3.33(19) . . . . ?
C21 C13 C1 C6 -127.46(19) . . . . ?
C21 C13 C1 C2 53.4(2) . . . . ?
C20 C21 C16 C15 179.71(17) . . . . ?
C20 C21 C16 C17 -1.5(3) . . . . ?
C20 C21 C13 N1 -59.2(2) . . . . ?
C20 C21 C13 C14 -178.18(18) . . . . ?
C20 C21 C13 C1 65.1(2) . . . . ?
C20 C19 C18 C17 -1.4(3) . . . . ?
C16 C21 C20 C19 0.3(3) . . . . ?
C16 C21 C13 N1 121.37(16) . . . . ?
C16 C21 C13 C14 2.43(19) . . . . ?
C16 C21 C13 C1 -114.27(17) . . . . ?
C19 C18 C17 C16 0.1(3) . . . . ?
C29 C34 C33 C32 0.3(3) . . . . ?
C29 C30 C31 C32 -0.6(3) . . . . ?
C13 N1 C8 C7 -71.8(2) . . . . ?
C13 N1 C8 C9 111.3(2) . . . . ?
C13 C21 C20 C19 -179.01(17) . . . . ?
C13 C21 C16 C15 -0.9(2) . . . . ?
C13 C21 C16 C17 177.92(16) . . . . ?
C13 C14 C22 O2 40.1(2) . . . . ?
C13 C14 C22 C23 -139.20(17) . . . . ?
C13 C14 C15 C16 3.0(2) . . . . ?
C13 C14 C15 C29 -172.52(17) . . . . ?
C13 C1 C6 O1 3.1(3) . . . . ?
C13 C1 C6 C5 -179.06(17) . . . . ?
C13 C1 C2 C3 179.15(17) . . . . ?
C14 C13 C1 C6 121.93(19) . . . . ?
C14 C13 C1 C2 -57.2(2) . . . . ?
C23 C28 C27 C26 0.8(3) . . . . ?
C23 C24 C25 C26 2.1(3) . . . . ?
C22 C14 C15 C16 178.91(17) . . . . ?
C22 C14 C15 C29 3.4(3) . . . . ?
C22 C23 C28 C27 179.09(18) . . . . ?
C22 C23 C24 C25 179.43(19) . . . . ?
C7 O1 C6 C1 -52.3(2) . . . . ?
C7 O1 C6 C5 129.74(17) . . . . ?
C7 C12 C11 C10 -0.2(3) . . . . ?
C7 C8 C9 C10 -1.1(3) . . . . ?
C1 C13 C14 C22 -63.0(2) . . . . ?
C1 C13 C14 C15 113.22(17) . . . . ?
C1 C6 C5 C4 0.3(3) . . . . ?
C34 C29 C15 C16 49.4(3) . . . . ?
C34 C29 C15 C14 -135.7(2) . . . . ?
C34 C29 C30 C31 2.7(3) . . . . ?
C34 C33 C32 C31 1.8(3) . . . . ?
C15 C16 C17 C18 179.70(18) . . . . ?
C15 C29 C34 C33 176.40(18) . . . . ?
C15 C29 C30 C31 -176.23(18) . . . . ?
C15 C14 C22 O2 -135.5(2) . . . . ?
C15 C14 C22 C23 45.3(3) . . . . ?
C12 C7 C8 N1 -175.46(17) . . . . ?
C12 C7 C8 C9 1.6(3) . . . . ?
C12 C11 C10 C9 0.6(3) . . . . ?
C6 O1 C7 C12 -119.13(18) . . . . ?
C6 O1 C7 C8 65.3(2) . . . . ?
C6 C1 C2 C3 0.0(3) . . . . ?
C30 C29 C34 C33 -2.5(3) . . . . ?
C30 C29 C15 C16 -131.73(19) . . . . ?
C30 C29 C15 C14 43.2(3) . . . . ?
C30 C31 C32 C33 -1.6(3) . . . . ?
C17 C16 C15 C29 -4.3(3) . . . . ?
C17 C16 C15 C14 -179.96(19) . . . . ?
C28 C23 C22 O2 -158.74(18) . . . . ?
C28 C23 C22 C14 20.5(3) . . . . ?
C28 C23 C24 C25 -1.5(3) . . . . ?
C28 C27 C26 C25 -0.2(3) . . . . ?
C3 C4 C5 C6 -0.7(3) . . . . ?
C8 N1 C13 C21 -176.77(15) . . . . ?
C8 N1 C13 C14 -66.2(2) . . . . ?
C8 N1 C13 C1 61.0(2) . . . . ?
C8 C7 C12 C11 -0.9(3) . . . . ?
C8 C9 C10 C11 0.1(3) . . . . ?
C27 C26 C25 C24 -1.2(4) . . . . ?
C4 C3 C2 C1 -0.3(3) . . . . ?
C2 C1 C6 O1 -177.77(16) . . . . ?
C2 C1 C6 C5 0.0(3) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
C24 C23 C22 O2 20.3(3) . . . . ?
C24 C23 C22 C14 -160.47(17) . . . . ?
C24 C23 C28 C27 0.1(3) . . . . ?

_olex2_submission_original_sample_id KN_01_260
_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_kn_01_133_re_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2242551'
loop_
_audit_author_name
_audit_author_address
'indubhusan deb'
;CSIR indian institute of chemical biology
India
;
_audit_update_record             
;
2023-02-16 deposited with the CCDC.	2023-04-19 downloaded from the CCDC.
;
_audit_creation_date             2023-02-16
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2023.01.27 svn.rdd5efbe3 for OlexSys, GUI svn.r6708)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H23 N O2'
_chemical_formula_sum            'C34 H23 N O2'
_chemical_formula_weight         477.53
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   8.8451(2)
_cell_length_b                   11.9809(3)
_cell_length_c                   13.3608(3)
_cell_angle_alpha                65.2590(10)
_cell_angle_beta                 74.7890(10)
_cell_angle_gamma                73.1520(10)
_cell_volume                     1214.40(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      65.03
_cell_measurement_theta_min      3.69
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.808
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  0.5835
_exptl_absorpt_correction_T_min  0.4655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1414 before and 0.0911 after correction.
The Ratio of minimum to maximum transmission is 0.7978.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            47267
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        65.065
_diffrn_reflns_theta_max         65.065
_diffrn_reflns_theta_min         3.691
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3921
_reflns_number_total             4121
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.0156(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4121
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0508
_refine_ls_restrained_S_all      1.057
_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)+(0.0742P)²+0.6940P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1354
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Riding coordinates:
 N003(H003)
2.b Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00G(H00G), C00H(H00H), C00J(H00J), C00K(H00K), C00L(H00L),
 C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
O001 O 1.06667(14) 0.69393(12) 0.40116(10) 0.0254(3) Uani 1 1 d . . . . .
O002 O 0.92440(14) 0.66672(11) 0.74769(10) 0.0256(3) Uani 1 1 d . . . . .
N003 N 0.84406(17) 0.56410(13) 0.62276(12) 0.0223(3) Uani 1 1 d . . . . .
H003 H 0.947254 0.563342 0.602031 0.027 Uiso 1 1 d R U . . .
C004 C 0.9319(2) 0.87569(16) 0.27067(14) 0.0228(4) Uani 1 1 d . . . . .
C005 C 0.5299(2) 0.67772(16) 0.49273(14) 0.0213(4) Uani 1 1 d . . . . .
C006 C 0.6648(2) 0.70679(16) 0.40037(14) 0.0212(4) Uani 1 1 d . . . . .
C007 C 0.6640(2) 0.72430(16) 0.28453(15) 0.0224(4) Uani 1 1 d . . . . .
C008 C 0.5691(2) 0.67702(15) 0.58799(14) 0.0212(4) Uani 1 1 d . . . . .
C009 C 0.7990(2) 0.51663(16) 0.74082(14) 0.0226(4) Uani 1 1 d . . . . .
C00A C 0.9378(2) 0.75628(16) 0.37190(14) 0.0212(4) Uani 1 1 d . . . . .
C00B C 1.0757(2) 0.89863(17) 0.19852(15) 0.0257(4) Uani 1 1 d . . . . .
H00B H 1.171940 0.837716 0.212924 0.031 Uiso 1 1 calc R U . . .
C00C C 0.7674(2) 0.79265(16) 0.59346(14) 0.0219(4) Uani 1 1 d . . . . .
C00D C 0.8370(2) 0.57244(17) 0.80108(15) 0.0234(4) Uani 1 1 d . . . . .
C00E C 0.7442(2) 0.68750(16) 0.56564(14) 0.0215(4) Uani 1 1 d . . . . .
C00F C 0.8559(2) 0.78008(17) 0.67167(14) 0.0232(4) Uani 1 1 d . . . . .
C00G C 0.3822(2) 0.65670(16) 0.49477(15) 0.0233(4) Uani 1 1 d . . . . .
H00G H 0.357669 0.654321 0.430694 0.028 Uiso 1 1 calc R U . . .
C00H C 0.5355(2) 0.80350(17) 0.22974(15) 0.0258(4) Uani 1 1 d . . . . .
H00H H 0.444830 0.842610 0.268802 0.031 Uiso 1 1 calc R U . . .
C00I C 0.7852(2) 0.71750(16) 0.43884(14) 0.0207(4) Uani 1 1 d . . . . .
C00J C 0.4573(2) 0.66157(17) 0.68502(15) 0.0244(4) Uani 1 1 d . . . . .
H00J H 0.481952 0.663474 0.749279 0.029 Uiso 1 1 calc R U . . .
C00K C 0.7942(2) 0.66596(17) 0.22632(15) 0.0248(4) Uani 1 1 d . . . . .
H00K H 0.881799 0.611278 0.262737 0.030 Uiso 1 1 calc R U . . .
C00L C 0.6992(2) 0.91508(17) 0.52965(15) 0.0246(4) Uani 1 1 d . . . . .
H00L H 0.630890 0.926637 0.480305 0.029 Uiso 1 1 calc R U . . .
C00M C 0.2713(2) 0.63923(16) 0.59286(15) 0.0248(4) Uani 1 1 d . . . . .
H00M H 0.169902 0.624529 0.595996 0.030 Uiso 1 1 calc R U . . .
C00N C 0.7924(2) 0.96603(17) 0.24847(15) 0.0263(4) Uani 1 1 d . . . . .
H00N H 0.693904 0.951234 0.296403 0.032 Uiso 1 1 calc R U . . .
C00O C 0.7193(2) 0.41762(17) 0.79890(15) 0.0263(4) Uani 1 1 d . . . . .
H00O H 0.691153 0.378953 0.759054 0.032 Uiso 1 1 calc R U . . .
C00P C 0.7972(2) 0.68708(18) 0.11542(16) 0.0287(4) Uani 1 1 d . . . . .
H00P H 0.886276 0.646415 0.076557 0.034 Uiso 1 1 calc R U . . .
C00Q C 0.5399(2) 0.82520(18) 0.11867(16) 0.0290(4) Uani 1 1 d . . . . .
H00Q H 0.452870 0.880031 0.081709 0.035 Uiso 1 1 calc R U . . .
C00R C 0.3079(2) 0.64317(17) 0.68635(15) 0.0264(4) Uani 1 1 d . . . . .
H00R H 0.230002 0.633178 0.752068 0.032 Uiso 1 1 calc R U . . .
C00S C 0.7265(2) 1.02005(18) 0.53515(16) 0.0280(4) Uani 1 1 d . . . . .
H00S H 0.679117 1.101763 0.489541 0.034 Uiso 1 1 calc R U . . .
C00T C 0.7961(2) 1.07777(18) 0.15670(16) 0.0303(4) Uani 1 1 d . . . . .
H00T H 0.700540 1.139629 0.142764 0.036 Uiso 1 1 calc R U . . .
C00U C 0.8858(2) 0.88528(18) 0.67706(16) 0.0285(4) Uani 1 1 d . . . . .
H00U H 0.949431 0.874642 0.728907 0.034 Uiso 1 1 calc R U . . .
C00V C 0.7977(2) 0.53080(18) 0.91673(15) 0.0285(4) Uani 1 1 d . . . . .
H00V H 0.824388 0.570149 0.956612 0.034 Uiso 1 1 calc R U . . .
C00W C 0.9391(2) 1.09937(18) 0.08521(16) 0.0314(4) Uani 1 1 d . . . . .
H00W H 0.941339 1.175518 0.022023 0.038 Uiso 1 1 calc R U . . .
C00X C 0.8239(2) 1.00485(18) 0.60788(16) 0.0300(4) Uani 1 1 d . . . . .
H00X H 0.847862 1.075988 0.610172 0.036 Uiso 1 1 calc R U . . .
C00Y C 1.0785(2) 1.00946(18) 0.10637(16) 0.0305(4) Uani 1 1 d . . . . .
H00Y H 1.176426 1.023958 0.057433 0.037 Uiso 1 1 calc R U . . .
C00Z C 0.6707(2) 0.76724(19) 0.06138(16) 0.0301(4) Uani 1 1 d . . . . .
H00Z H 0.673470 0.782460 -0.014745 0.036 Uiso 1 1 calc R U . . .
C010 C 0.7191(2) 0.43107(19) 0.97362(16) 0.0324(5) Uani 1 1 d . . . . .
H010 H 0.691978 0.401698 1.052708 0.039 Uiso 1 1 calc R U . . .
C011 C 0.6803(2) 0.37470(18) 0.91446(16) 0.0310(4) Uani 1 1 d . . . . .
H011 H 0.626920 0.306373 0.953190 0.037 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
O001 C00A 1.227(2) . ?
O002 C00D 1.388(2) . ?
O002 C00F 1.391(2) . ?
N003 H003 0.8801 . ?
N003 C009 1.422(2) . ?
N003 C00E 1.484(2) . ?
C004 C00A 1.501(2) . ?
C004 C00B 1.400(2) . ?
C004 C00N 1.390(3) . ?
C005 C006 1.475(2) . ?
C005 C008 1.400(2) . ?
C005 C00G 1.392(2) . ?
C006 C007 1.474(2) . ?
C006 C00I 1.355(2) . ?
C007 C00H 1.399(2) . ?
C007 C00K 1.393(3) . ?
C008 C00E 1.530(2) . ?
C008 C00J 1.388(2) . ?
C009 C00D 1.390(3) . ?
C009 C00O 1.391(3) . ?
C00A C00I 1.490(2) . ?
C00B H00B 0.9500 . ?
C00B C00Y 1.384(3) . ?
C00C C00E 1.533(2) . ?
C00C C00F 1.398(2) . ?
C00C C00L 1.397(2) . ?
C00D C00V 1.389(3) . ?
C00E C00I 1.541(2) . ?
C00F C00U 1.394(3) . ?
C00G H00G 0.9500 . ?
C00G C00M 1.392(2) . ?
C00H H00H 0.9500 . ?
C00H C00Q 1.387(3) . ?
C00J H00J 0.9500 . ?
C00J C00R 1.396(3) . ?
C00K H00K 0.9500 . ?
C00K C00P 1.389(3) . ?
C00L H00L 0.9500 . ?
C00L C00S 1.382(3) . ?
C00M H00M 0.9500 . ?
C00M C00R 1.392(3) . ?
C00N H00N 0.9500 . ?
C00N C00T 1.388(3) . ?
C00O H00O 0.9500 . ?
C00O C011 1.388(3) . ?
C00P H00P 0.9500 . ?
C00P C00Z 1.384(3) . ?
C00Q H00Q 0.9500 . ?
C00Q C00Z 1.386(3) . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00S C00X 1.385(3) . ?
C00T H00T 0.9500 . ?
C00T C00W 1.389(3) . ?
C00U H00U 0.9500 . ?
C00U C00X 1.382(3) . ?
C00V H00V 0.9500 . ?
C00V C010 1.391(3) . ?
C00W H00W 0.9500 . ?
C00W C00Y 1.385(3) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C010 C011 1.386(3) . ?
C011 H011 0.9500 . ?

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
C00D O002 C00F 118.39(13) . . ?
C009 N003 H003 112.5 . . ?
C009 N003 C00E 113.64(13) . . ?
C00E N003 H003 112.6 . . ?
C00B C004 C00A 117.90(16) . . ?
C00N C004 C00A 123.04(16) . . ?
C00N C004 C00B 118.99(17) . . ?
C008 C005 C006 108.39(15) . . ?
C00G C005 C006 130.50(16) . . ?
C00G C005 C008 121.09(16) . . ?
C007 C006 C005 124.44(15) . . ?
C00I C006 C005 109.21(15) . . ?
C00I C006 C007 126.33(16) . . ?
C00H C007 C006 120.72(15) . . ?
C00K C007 C006 120.38(15) . . ?
C00K C007 C00H 118.86(16) . . ?
C005 C008 C00E 109.70(14) . . ?
C00J C008 C005 120.18(16) . . ?
C00J C008 C00E 130.03(16) . . ?
C00D C009 N003 118.01(16) . . ?
C00D C009 C00O 118.45(16) . . ?
C00O C009 N003 123.54(16) . . ?
O001 C00A C004 120.17(16) . . ?
O001 C00A C00I 120.55(16) . . ?
C00I C00A C004 119.23(15) . . ?
C004 C00B H00B 119.8 . . ?
C00Y C00B C004 120.41(17) . . ?
C00Y C00B H00B 119.8 . . ?
C00F C00C C00E 127.21(16) . . ?
C00L C00C C00E 116.25(15) . . ?
C00L C00C C00F 116.46(16) . . ?
O002 C00D C009 120.62(15) . . ?
O002 C00D C00V 117.90(16) . . ?
C009 C00D C00V 121.37(17) . . ?
N003 C00E C008 110.34(14) . . ?
N003 C00E C00C 112.29(14) . . ?
N003 C00E C00I 108.46(13) . . ?
C008 C00E C00C 113.51(14) . . ?
C008 C00E C00I 100.69(13) . . ?
C00C C00E C00I 110.87(14) . . ?
O002 C00F C00C 125.24(16) . . ?
O002 C00F C00U 113.86(15) . . ?
C00U C00F C00C 120.88(16) . . ?
C005 C00G H00G 120.8 . . ?
C005 C00G C00M 118.49(16) . . ?
C00M C00G H00G 120.8 . . ?
C007 C00H H00H 119.8 . . ?
C00Q C00H C007 120.34(17) . . ?
C00Q C00H H00H 119.8 . . ?
C006 C00I C00A 126.99(16) . . ?
C006 C00I C00E 111.09(15) . . ?
C00A C00I C00E 121.90(14) . . ?
C008 C00J H00J 120.7 . . ?
C008 C00J C00R 118.69(16) . . ?
C00R C00J H00J 120.7 . . ?
C007 C00K H00K 119.7 . . ?
C00P C00K C007 120.52(17) . . ?
C00P C00K H00K 119.7 . . ?
C00C C00L H00L 118.5 . . ?
C00S C00L C00C 122.91(17) . . ?
C00S C00L H00L 118.5 . . ?
C00G C00M H00M 119.8 . . ?
C00R C00M C00G 120.45(16) . . ?
C00R C00M H00M 119.8 . . ?
C004 C00N H00N 119.8 . . ?
C00T C00N C004 120.41(17) . . ?
C00T C00N H00N 119.8 . . ?
C009 C00O H00O 119.7 . . ?
C011 C00O C009 120.69(17) . . ?
C011 C00O H00O 119.7 . . ?
C00K C00P H00P 119.9 . . ?
C00Z C00P C00K 120.19(17) . . ?
C00Z C00P H00P 119.9 . . ?
C00H C00Q H00Q 119.9 . . ?
C00Z C00Q C00H 120.27(17) . . ?
C00Z C00Q H00Q 119.9 . . ?
C00J C00R H00R 119.5 . . ?
C00M C00R C00J 121.03(17) . . ?
C00M C00R H00R 119.5 . . ?
C00L C00S H00S 120.4 . . ?
C00L C00S C00X 119.28(17) . . ?
C00X C00S H00S 120.4 . . ?
C00N C00T H00T 119.9 . . ?
C00W C00T C00N 120.18(18) . . ?
C00W C00T H00T 119.9 . . ?
C00F C00U H00U 119.6 . . ?
C00X C00U C00F 120.78(17) . . ?
C00X C00U H00U 119.6 . . ?
C00D C00V H00V 120.3 . . ?
C00D C00V C010 119.46(18) . . ?
C010 C00V H00V 120.3 . . ?
C00T C00W H00W 120.1 . . ?
C00Y C00W C00T 119.76(18) . . ?
C00Y C00W H00W 120.1 . . ?
C00S C00X H00X 120.3 . . ?
C00U C00X C00S 119.39(17) . . ?
C00U C00X H00X 120.3 . . ?
C00B C00Y C00W 120.24(18) . . ?
C00B C00Y H00Y 119.9 . . ?
C00W C00Y H00Y 119.9 . . ?
C00P C00Z C00Q 119.81(17) . . ?
C00P C00Z H00Z 120.1 . . ?
C00Q C00Z H00Z 120.1 . . ?
C00V C010 H010 120.1 . . ?
C011 C010 C00V 119.72(18) . . ?
C011 C010 H010 120.1 . . ?
C00O C011 H011 119.9 . . ?
C010 C011 C00O 120.30(18) . . ?
C010 C011 H011 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
O001 C00A C00I C006 -130.67(19) . . . . ?
O001 C00A C00I C00E 51.2(2) . . . . ?
O002 C00D C00V C010 -175.94(16) . . . . ?
O002 C00F C00U C00X -179.10(16) . . . . ?
N003 C009 C00D O002 -3.7(2) . . . . ?
N003 C009 C00D C00V -179.62(15) . . . . ?
N003 C009 C00O C011 179.21(16) . . . . ?
N003 C00E C00I C006 107.89(16) . . . . ?
N003 C00E C00I C00A -73.75(19) . . . . ?
C004 C00A C00I C006 51.9(2) . . . . ?
C004 C00A C00I C00E -126.18(17) . . . . ?
C004 C00B C00Y C00W 0.6(3) . . . . ?
C004 C00N C00T C00W 1.0(3) . . . . ?
C005 C006 C007 C00H 48.9(2) . . . . ?
C005 C006 C007 C00K -133.68(18) . . . . ?
C005 C006 C00I C00A -174.62(16) . . . . ?
C005 C006 C00I C00E 3.64(19) . . . . ?
C005 C008 C00E N003 -104.85(16) . . . . ?
C005 C008 C00E C00C 128.10(16) . . . . ?
C005 C008 C00E C00I 9.58(17) . . . . ?
C005 C008 C00J C00R 1.9(3) . . . . ?
C005 C00G C00M C00R 0.2(3) . . . . ?
C006 C005 C008 C00E -8.12(19) . . . . ?
C006 C005 C008 C00J 175.03(15) . . . . ?
C006 C005 C00G C00M -175.68(17) . . . . ?
C006 C007 C00H C00Q 176.20(16) . . . . ?
C006 C007 C00K C00P -176.87(16) . . . . ?
C007 C006 C00I C00A 3.9(3) . . . . ?
C007 C006 C00I C00E -177.88(15) . . . . ?
C007 C00H C00Q C00Z 0.9(3) . . . . ?
C007 C00K C00P C00Z 0.4(3) . . . . ?
C008 C005 C006 C007 -175.68(15) . . . . ?
C008 C005 C006 C00I 2.8(2) . . . . ?
C008 C005 C00G C00M 2.2(3) . . . . ?
C008 C00E C00I C006 -7.96(18) . . . . ?
C008 C00E C00I C00A 170.41(15) . . . . ?
C008 C00J C00R C00M 0.5(3) . . . . ?
C009 N003 C00E C008 -60.97(18) . . . . ?
C009 N003 C00E C00C 66.75(18) . . . . ?
C009 N003 C00E C00I -170.38(14) . . . . ?
C009 C00D C00V C010 0.1(3) . . . . ?
C009 C00O C011 C010 0.7(3) . . . . ?
C00A C004 C00B C00Y -177.38(16) . . . . ?
C00A C004 C00N C00T 176.43(16) . . . . ?
C00B C004 C00A O001 13.7(2) . . . . ?
C00B C004 C00A C00I -168.90(15) . . . . ?
C00B C004 C00N C00T -0.6(3) . . . . ?
C00C C00E C00I C006 -128.38(16) . . . . ?
C00C C00E C00I C00A 50.0(2) . . . . ?
C00C C00F C00U C00X 2.3(3) . . . . ?
C00C C00L C00S C00X -0.9(3) . . . . ?
C00D O002 C00F C00C -41.2(2) . . . . ?
C00D O002 C00F C00U 140.27(16) . . . . ?
C00D C009 C00O C011 -0.8(3) . . . . ?
C00D C00V C010 C011 -0.2(3) . . . . ?
C00E N003 C009 C00D -73.67(19) . . . . ?
C00E N003 C009 C00O 106.36(19) . . . . ?
C00E C008 C00J C00R -174.25(16) . . . . ?
C00E C00C C00F O002 -7.7(3) . . . . ?
C00E C00C C00F C00U 170.69(16) . . . . ?
C00E C00C C00L C00S -171.68(16) . . . . ?
C00F O002 C00D C009 65.3(2) . . . . ?
C00F O002 C00D C00V -118.56(17) . . . . ?
C00F C00C C00E N003 -6.8(2) . . . . ?
C00F C00C C00E C008 119.19(19) . . . . ?
C00F C00C C00E C00I -128.33(18) . . . . ?
C00F C00C C00L C00S 5.3(3) . . . . ?
C00F C00U C00X C00S 2.2(3) . . . . ?
C00G C005 C006 C007 2.4(3) . . . . ?
C00G C005 C006 C00I -179.05(17) . . . . ?
C00G C005 C008 C00E 173.54(15) . . . . ?
C00G C005 C008 C00J -3.3(3) . . . . ?
C00G C00M C00R C00J -1.6(3) . . . . ?
C00H C007 C00K C00P 0.6(3) . . . . ?
C00H C00Q C00Z C00P 0.2(3) . . . . ?
C00I C006 C007 C00H -129.38(19) . . . . ?
C00I C006 C007 C00K 48.1(3) . . . . ?
C00J C008 C00E N003 71.6(2) . . . . ?
C00J C008 C00E C00C -55.5(2) . . . . ?
C00J C008 C00E C00I -173.98(17) . . . . ?
C00K C007 C00H C00Q -1.3(3) . . . . ?
C00K C00P C00Z C00Q -0.8(3) . . . . ?
C00L C00C C00E N003 169.74(14) . . . . ?
C00L C00C C00E C008 -64.2(2) . . . . ?
C00L C00C C00E C00I 48.2(2) . . . . ?
C00L C00C C00F O002 175.72(15) . . . . ?
C00L C00C C00F C00U -5.9(3) . . . . ?
C00L C00S C00X C00U -2.9(3) . . . . ?
C00N C004 C00A O001 -163.39(17) . . . . ?
C00N C004 C00A C00I 14.0(2) . . . . ?
C00N C004 C00B C00Y -0.2(3) . . . . ?
C00N C00T C00W C00Y -0.6(3) . . . . ?
C00O C009 C00D O002 176.32(15) . . . . ?
C00O C009 C00D C00V 0.4(3) . . . . ?
C00T C00W C00Y C00B -0.2(3) . . . . ?
C00V C010 C011 C00O -0.2(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_try_a
_database_code_depnum_ccdc_archive 'CCDC 2226413'
loop_
_audit_author_name
_audit_author_address
'PROF. INDUBHUSAN DEB'
;CSIR Indian institute of chemical biology
India
;
_audit_update_record             
;
2022-12-14 deposited with the CCDC.	2023-04-19 downloaded from the CCDC.
;
_audit_creation_date             2022-11-24
_audit_creation_method           
;
Olex2 1.3
(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         'C30 H29 Cl N O Rh'
_chemical_formula_sum            'C30 H29 Cl N O Rh'
_chemical_formula_weight         557.90
_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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 '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           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   15.3583(10)
_cell_length_b                   13.3106(9)
_cell_length_c                   23.5375(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4811.7(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9679
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      66.33
_cell_measurement_theta_min      5.76
_shelx_estimated_absorpt_T_max   0.544
_shelx_estimated_absorpt_T_min   0.337
_exptl_absorpt_coefficient_mu    6.939
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1593 before and 0.1031 after correction.
The Ratio of minimum to maximum transmission is 0.5571.
The λ/2 correction factor is Not present.
;
_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    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2288
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'slow evaporation'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            86084
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.396
_diffrn_reflns_theta_max         66.396
_diffrn_reflns_theta_min         3.756
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'CPAD area detector'
_diffrn_detector_area_resol_mean 7.407
_diffrn_detector_type            'Bruker Photon III'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX3_IMuS Diamond_Photon III (1)'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    '0.5 mm double-pinhole'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_type              'Incoatec I\ms Diamond'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4113
_reflns_number_total             4211
_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 V8.38A (Bruker AXS)'
_computing_data_collection       'Bruker APEX3 ver.2018.7-2(Bruker AXS)'
_computing_data_reduction        'Bruker SAINT V8.38A (Bruker AXS)'
_computing_molecular_graphics    'Bruker ShelXLe(Huebschle et all. 2011)'
_computing_publication_material  'Bruker ShelXLe(Huebschle et all. 2011)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick 2018)'
_computing_structure_solution    'SHELXT 2018/2(Sheldrick 2014)'
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.00058(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         4211
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.133
_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)+(0.0419P)²+14.0224P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1014
_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), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C17(H17),
 C18(H18), C19(H19), C20(H20)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_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 0.4908(2) 0.4833(3) 0.34593(16) 0.0206(8) Uani 1 1 d . . . . .
C2 C 0.5768(2) 0.4822(3) 0.32743(17) 0.0229(8) Uani 1 1 d . . . . .
H2 H 0.591043 0.449480 0.292773 0.027 Uiso 1 1 calc R U . . .
C3 C 0.6422(2) 0.5282(3) 0.35896(19) 0.0284(9) Uani 1 1 d . . . . .
H3 H 0.700285 0.528751 0.345019 0.034 Uiso 1 1 calc R U . . .
C4 C 0.6230(3) 0.5736(3) 0.41116(19) 0.0286(9) Uani 1 1 d . . . . .
H4 H 0.668291 0.601839 0.433576 0.034 Uiso 1 1 calc R U . . .
C5 C 0.5382(2) 0.5772(3) 0.42971(17) 0.0233(8) Uani 1 1 d . . . . .
H5 H 0.524747 0.607444 0.465199 0.028 Uiso 1 1 calc R U . . .
C6 C 0.4712(2) 0.5360(3) 0.39617(16) 0.0199(8) Uani 1 1 d . . . . .
C7 C 0.3785(2) 0.5445(3) 0.40909(16) 0.0194(8) Uani 1 1 d . . . . .
C8 C 0.3444(2) 0.6041(3) 0.45762(16) 0.0216(8) Uani 1 1 d . . . . .
C9 C 0.3781(3) 0.6983(3) 0.47119(17) 0.0253(8) Uani 1 1 d . . . . .
H9 H 0.423259 0.726823 0.448848 0.030 Uiso 1 1 calc R U . . .
C10 C 0.3448(3) 0.7506(3) 0.51794(17) 0.0275(9) Uani 1 1 d . . . . .
H10 H 0.367952 0.814676 0.527420 0.033 Uiso 1 1 calc R U . . .
C11 C 0.2791(3) 0.7103(3) 0.55030(17) 0.0291(9) Uani 1 1 d . . . . .
H11 H 0.258650 0.746016 0.582578 0.035 Uiso 1 1 calc R U . . .
C12 C 0.2422(3) 0.6185(3) 0.53678(16) 0.0258(8) Uani 1 1 d . . . . .
C13 C 0.1654(3) 0.5763(4) 0.56962(18) 0.0347(10) Uani 1 1 d . . . . .
H13A H 0.112658 0.580929 0.546299 0.052 Uiso 1 1 calc R U . . .
H13B H 0.157245 0.614920 0.604667 0.052 Uiso 1 1 calc R U . . .
H13C H 0.176615 0.505785 0.579092 0.052 Uiso 1 1 calc R U . . .
C14 C 0.2758(2) 0.5668(3) 0.49010(16) 0.0212(8) Uani 1 1 d . . . . .
C15 C 0.1913(2) 0.4845(3) 0.42591(16) 0.0214(8) Uani 1 1 d . . . . .
C16 C 0.2353(2) 0.5024(3) 0.37485(16) 0.0197(8) Uani 1 1 d . . . . .
C17 C 0.1875(2) 0.5179(3) 0.32533(16) 0.0201(8) Uani 1 1 d . . . . .
H17 H 0.216646 0.530397 0.290426 0.024 Uiso 1 1 calc R U . . .
C18 C 0.0970(2) 0.5150(3) 0.32710(17) 0.0218(8) Uani 1 1 d . . . . .
H18 H 0.064392 0.528137 0.293627 0.026 Uiso 1 1 calc R U . . .
C19 C 0.0540(2) 0.4930(3) 0.37772(18) 0.0260(9) Uani 1 1 d . . . . .
H19 H -0.007757 0.488499 0.378238 0.031 Uiso 1 1 calc R U . . .
C20 C 0.1013(2) 0.4775(3) 0.42785(18) 0.0255(8) Uani 1 1 d . . . . .
H20 H 0.072350 0.462394 0.462473 0.031 Uiso 1 1 calc R U . . .
C21 C 0.3777(2) 0.2683(3) 0.35852(17) 0.0206(8) Uani 1 1 d . . . . .
C22 C 0.4549(2) 0.2621(3) 0.32405(16) 0.0197(8) Uani 1 1 d . . . . .
C23 C 0.4287(2) 0.2721(3) 0.26594(16) 0.0221(8) Uani 1 1 d . . . . .
C24 C 0.3343(2) 0.2729(3) 0.26433(16) 0.0216(8) Uani 1 1 d . . . . .
C25 C 0.3032(2) 0.2690(3) 0.32005(16) 0.0201(8) Uani 1 1 d . . . . .
C26 C 0.4864(3) 0.2667(3) 0.21496(19) 0.0361(10) Uani 1 1 d . . . . .
H26A H 0.463817 0.311227 0.185276 0.054 Uiso 1 1 calc R U . . .
H26B H 0.487865 0.197487 0.200749 0.054 Uiso 1 1 calc R U . . .
H26C H 0.545433 0.287724 0.225401 0.054 Uiso 1 1 calc R U . . .
C27 C 0.2798(3) 0.2755(3) 0.21197(19) 0.0352(10) Uani 1 1 d . . . . .
H27A H 0.257641 0.343702 0.206101 0.053 Uiso 1 1 calc R U . . .
H27B H 0.230827 0.228887 0.216145 0.053 Uiso 1 1 calc R U . . .
H27C H 0.315222 0.255495 0.179215 0.053 Uiso 1 1 calc R U . . .
C28 C 0.2092(2) 0.2642(3) 0.3370(2) 0.0321(10) Uani 1 1 d . . . . .
H28A H 0.203567 0.280896 0.377412 0.048 Uiso 1 1 calc R U . . .
H28B H 0.186928 0.196156 0.330418 0.048 Uiso 1 1 calc R U . . .
H28C H 0.175591 0.312252 0.314364 0.048 Uiso 1 1 calc R U . . .
C29 C 0.3746(3) 0.2601(3) 0.42168(17) 0.0303(9) Uani 1 1 d . . . . .
H29A H 0.426171 0.292384 0.438037 0.046 Uiso 1 1 calc R U . . .
H29B H 0.373485 0.189096 0.432631 0.046 Uiso 1 1 calc R U . . .
H29C H 0.322029 0.293487 0.435863 0.046 Uiso 1 1 calc R U . . .
C30 C 0.5445(3) 0.2450(3) 0.3454(2) 0.0331(10) Uani 1 1 d . . . . .
H30A H 0.586543 0.272112 0.318101 0.050 Uiso 1 1 calc R U . . .
H30B H 0.554390 0.172767 0.350138 0.050 Uiso 1 1 calc R U . . .
H30C H 0.551704 0.278873 0.382064 0.050 Uiso 1 1 calc R U . . .
Cl1 Cl 0.37465(6) 0.52344(7) 0.23504(4) 0.0225(2) Uani 1 1 d . . . . .
N004 N 0.32790(19) 0.4994(2) 0.37187(13) 0.0186(6) Uani 1 1 d . . . . .
O1 O 0.23947(16) 0.47334(19) 0.47614(11) 0.0227(6) Uani 1 1 d . . . . .
Rh1 Rh 0.39003(2) 0.40609(2) 0.31269(2) 0.01629(13) 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 1.390(5) . ?
C1 C6 1.407(5) . ?
C1 Rh1 2.016(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.401(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.375(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.408(5) . ?
C6 C7 1.461(5) . ?
C7 C8 1.487(5) . ?
C7 N004 1.315(5) . ?
C8 C9 1.393(5) . ?
C8 C14 1.393(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.398(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.374(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(6) . ?
C12 C13 1.518(6) . ?
C12 C14 1.396(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 O1 1.403(5) . ?
C15 C16 1.400(5) . ?
C15 C20 1.385(5) . ?
C15 O1 1.403(4) . ?
C16 C17 1.393(5) . ?
C16 N004 1.424(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.394(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.402(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.439(5) . ?
C21 C25 1.460(5) . ?
C21 C29 1.491(6) . ?
C21 Rh1 2.136(4) . ?
C22 C23 1.432(5) . ?
C22 C30 1.482(5) . ?
C22 Rh1 2.177(4) . ?
C23 C24 1.451(5) . ?
C23 C26 1.493(5) . ?
C23 Rh1 2.178(4) . ?
C24 C25 1.397(5) . ?
C24 C27 1.489(5) . ?
C24 Rh1 2.275(4) . ?
C25 C28 1.500(5) . ?
C25 Rh1 2.266(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
Cl1 Rh1 2.4158(9) . ?
N004 Rh1 2.096(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 118.2(3) . . ?
C2 C1 Rh1 127.0(3) . . ?
C6 C1 Rh1 114.6(3) . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 120.9(4) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.1(4) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 120.6(3) . . ?
C1 C6 C7 115.0(3) . . ?
C5 C6 C7 124.4(4) . . ?
C6 C7 C8 123.0(3) . . ?
N004 C7 C6 113.7(3) . . ?
N004 C7 C8 123.2(3) . . ?
C9 C8 C7 121.7(4) . . ?
C14 C8 C7 119.8(3) . . ?
C14 C8 C9 118.4(4) . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.5(4) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(4) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.3(4) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C13 121.9(4) . . ?
C11 C12 C14 117.7(4) . . ?
C14 C12 C13 120.4(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8 C14 C12 122.4(4) . . ?
C8 C14 O1 119.3(3) . . ?
C12 C14 O1 118.3(3) . . ?
C16 C15 O1 119.1(3) . . ?
C20 C15 C16 121.5(4) . . ?
C20 C15 O1 119.4(3) . . ?
C15 C16 N004 121.4(3) . . ?
C17 C16 C15 119.3(3) . . ?
C17 C16 N004 119.3(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(4) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.4(4) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.3(3) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 C19 118.7(4) . . ?
C15 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
C22 C21 C25 107.3(3) . . ?
C22 C21 C29 125.8(4) . . ?
C22 C21 Rh1 72.1(2) . . ?
C25 C21 C29 126.4(3) . . ?
C25 C21 Rh1 75.5(2) . . ?
C29 C21 Rh1 124.7(3) . . ?
C21 C22 C30 125.6(4) . . ?
C21 C22 Rh1 69.0(2) . . ?
C23 C22 C21 107.6(3) . . ?
C23 C22 C30 126.8(4) . . ?
C23 C22 Rh1 70.9(2) . . ?
C30 C22 Rh1 127.0(3) . . ?
C22 C23 C24 107.8(3) . . ?
C22 C23 C26 126.6(4) . . ?
C22 C23 Rh1 70.8(2) . . ?
C24 C23 C26 124.9(4) . . ?
C24 C23 Rh1 74.6(2) . . ?
C26 C23 Rh1 127.4(3) . . ?
C23 C24 C27 125.6(4) . . ?
C23 C24 Rh1 67.40(19) . . ?
C25 C24 C23 108.5(3) . . ?
C25 C24 C27 125.9(4) . . ?
C25 C24 Rh1 71.8(2) . . ?
C27 C24 Rh1 127.4(3) . . ?
C21 C25 C28 126.1(4) . . ?
C21 C25 Rh1 65.87(19) . . ?
C24 C25 C21 108.3(3) . . ?
C24 C25 C28 125.5(4) . . ?
C24 C25 Rh1 72.4(2) . . ?
C28 C25 Rh1 128.5(3) . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21 C29 H29A 109.5 . . ?
C21 C29 H29B 109.5 . . ?
C21 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C30 H30A 109.5 . . ?
C22 C30 H30B 109.5 . . ?
C22 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C7 N004 C16 122.9(3) . . ?
C7 N004 Rh1 116.4(2) . . ?
C16 N004 Rh1 120.2(2) . . ?
C14 O1 C15 108.3(3) . . ?
C1 Rh1 C21 108.04(14) . . ?
C1 Rh1 C22 92.86(14) . . ?
C1 Rh1 C23 113.83(15) . . ?
C1 Rh1 C24 151.74(14) . . ?
C1 Rh1 C25 146.37(14) . . ?
C1 Rh1 Cl1 92.23(10) . . ?
C1 Rh1 N004 77.84(13) . . ?
C21 Rh1 C22 38.96(14) . . ?
C21 Rh1 C23 64.93(15) . . ?
C21 Rh1 C24 63.26(14) . . ?
C21 Rh1 C25 38.59(13) . . ?
C21 Rh1 Cl1 158.21(11) . . ?
C22 Rh1 C23 38.39(14) . . ?
C22 Rh1 C24 63.09(13) . . ?
C22 Rh1 C25 63.34(13) . . ?
C22 Rh1 Cl1 134.99(10) . . ?
C23 Rh1 C24 37.97(14) . . ?
C23 Rh1 C25 62.63(14) . . ?
C23 Rh1 Cl1 100.01(10) . . ?
C24 Rh1 Cl1 95.08(10) . . ?
C25 Rh1 C24 35.82(13) . . ?
C25 Rh1 Cl1 121.37(10) . . ?
N004 Rh1 C21 97.65(13) . . ?
N004 Rh1 C22 130.44(13) . . ?
N004 Rh1 C23 160.94(13) . . ?
N004 Rh1 C24 128.55(13) . . ?
N004 Rh1 C25 99.12(12) . . ?
N004 Rh1 Cl1 94.30(8) . . ?

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 2.3(6) . . . . ?
C1 C6 C7 C8 -175.0(3) . . . . ?
C1 C6 C7 N004 1.2(5) . . . . ?
C2 C1 C6 C5 -6.6(5) . . . . ?
C2 C1 C6 C7 172.7(3) . . . . ?
C2 C3 C4 C5 -3.4(6) . . . . ?
C3 C4 C5 C6 -0.5(6) . . . . ?
C4 C5 C6 C1 5.5(6) . . . . ?
C4 C5 C6 C7 -173.7(4) . . . . ?
C5 C6 C7 C8 4.3(6) . . . . ?
C5 C6 C7 N004 -179.5(3) . . . . ?
C6 C1 C2 C3 2.7(6) . . . . ?
C6 C7 C8 C9 41.8(5) . . . . ?
C6 C7 C8 C14 -139.4(4) . . . . ?
C6 C7 N004 C16 -177.0(3) . . . . ?
C6 C7 N004 Rh1 10.7(4) . . . . ?
C7 C8 C9 C10 -178.8(3) . . . . ?
C7 C8 C14 C12 178.8(3) . . . . ?
C7 C8 C14 O1 -0.5(5) . . . . ?
C8 C7 N004 C16 -0.8(5) . . . . ?
C8 C7 N004 Rh1 -173.2(3) . . . . ?
C8 C9 C10 C11 -0.4(6) . . . . ?
C8 C14 O1 C15 -72.1(4) . . . . ?
C9 C8 C14 C12 -2.5(5) . . . . ?
C9 C8 C14 O1 178.3(3) . . . . ?
C9 C10 C11 C12 -1.9(6) . . . . ?
C10 C11 C12 C13 -175.7(4) . . . . ?
C10 C11 C12 C14 1.9(6) . . . . ?
C11 C12 C14 C8 0.3(6) . . . . ?
C11 C12 C14 O1 179.5(3) . . . . ?
C12 C14 O1 C15 108.6(4) . . . . ?
C13 C12 C14 C8 177.9(4) . . . . ?
C13 C12 C14 O1 -2.9(5) . . . . ?
C14 C8 C9 C10 2.5(5) . . . . ?
C15 C16 C17 C18 -0.2(5) . . . . ?
C15 C16 N004 C7 -46.7(5) . . . . ?
C15 C16 N004 Rh1 125.4(3) . . . . ?
C16 C15 C20 C19 -2.7(6) . . . . ?
C16 C15 O1 C14 69.2(4) . . . . ?
C16 C17 C18 C19 -2.4(6) . . . . ?
C17 C16 N004 C7 137.0(4) . . . . ?
C17 C16 N004 Rh1 -50.9(4) . . . . ?
C17 C18 C19 C20 2.5(6) . . . . ?
C18 C19 C20 C15 0.0(6) . . . . ?
C20 C15 C16 C17 2.9(6) . . . . ?
C20 C15 C16 N004 -173.5(3) . . . . ?
C20 C15 O1 C14 -110.9(4) . . . . ?
C21 C22 C23 C24 -6.5(4) . . . . ?
C21 C22 C23 C26 -177.7(4) . . . . ?
C21 C22 C23 Rh1 59.5(2) . . . . ?
C22 C21 C25 C24 -5.4(4) . . . . ?
C22 C21 C25 C28 173.3(3) . . . . ?
C22 C21 C25 Rh1 -65.6(2) . . . . ?
C22 C23 C24 C25 3.2(4) . . . . ?
C22 C23 C24 C27 -175.9(4) . . . . ?
C22 C23 C24 Rh1 63.4(2) . . . . ?
C23 C24 C25 C21 1.4(4) . . . . ?
C23 C24 C25 C28 -177.3(3) . . . . ?
C23 C24 C25 Rh1 57.5(2) . . . . ?
C25 C21 C22 C23 7.3(4) . . . . ?
C25 C21 C22 C30 -170.9(3) . . . . ?
C25 C21 C22 Rh1 67.9(2) . . . . ?
C26 C23 C24 C25 174.5(4) . . . . ?
C26 C23 C24 C27 -4.5(6) . . . . ?
C26 C23 C24 Rh1 -125.2(4) . . . . ?
C27 C24 C25 C21 -179.6(4) . . . . ?
C27 C24 C25 C28 1.7(6) . . . . ?
C27 C24 C25 Rh1 -123.4(4) . . . . ?
C29 C21 C22 C23 179.1(4) . . . . ?
C29 C21 C22 C30 0.9(6) . . . . ?
C29 C21 C22 Rh1 -120.3(4) . . . . ?
C29 C21 C25 C24 -177.1(4) . . . . ?
C29 C21 C25 C28 1.6(6) . . . . ?
C29 C21 C25 Rh1 122.7(4) . . . . ?
C30 C22 C23 C24 171.7(4) . . . . ?
C30 C22 C23 C26 0.5(6) . . . . ?
C30 C22 C23 Rh1 -122.4(4) . . . . ?
N004 C7 C8 C9 -134.0(4) . . . . ?
N004 C7 C8 C14 44.7(5) . . . . ?
N004 C16 C17 C18 176.2(3) . . . . ?
O1 C15 C16 C17 -177.2(3) . . . . ?
O1 C15 C16 N004 6.4(5) . . . . ?
O1 C15 C20 C19 177.4(3) . . . . ?
Rh1 C1 C2 C3 -171.0(3) . . . . ?
Rh1 C1 C6 C5 167.9(3) . . . . ?
Rh1 C1 C6 C7 -12.8(4) . . . . ?
Rh1 C21 C22 C23 -60.6(3) . . . . ?
Rh1 C21 C22 C30 121.2(4) . . . . ?
Rh1 C21 C25 C24 60.2(3) . . . . ?
Rh1 C21 C25 C28 -121.1(4) . . . . ?
Rh1 C22 C23 C24 -66.0(2) . . . . ?
Rh1 C22 C23 C26 122.8(4) . . . . ?
Rh1 C23 C24 C25 -60.2(3) . . . . ?
Rh1 C23 C24 C27 120.7(4) . . . . ?
Rh1 C24 C25 C21 -56.2(2) . . . . ?
Rh1 C24 C25 C28 125.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
