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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ckj_1_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2420321'
loop_
_audit_author_name
_audit_author_address
'methyl indole prolinol'
;IIT guwahati
India
;
_audit_update_record             
;
2025-01-29 deposited with the CCDC.	2025-11-24 downloaded from the CCDC.
;
_audit_creation_date             2025-01-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H26 N2 O'
_chemical_formula_sum            'C27 H26 N2 O'
_chemical_formula_weight         394.50
_chemical_absolute_configuration 2S,5R
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           78
_space_group_name_H-M_alt        'P 43'
_space_group_name_Hall           'P 4cw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z+3/4'
'-x, -y, z+1/2'
'y, -x, z+1/4'

_cell_length_a                   13.5803(14)
_cell_length_b                   13.5803(14)
_cell_length_c                   11.6172(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2142.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.66
_cell_measurement_theta_min      3.00
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1397 before and 0.0501 after correction.
The Ratio of minimum to maximum transmission is 0.9597.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            50204
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.000
_diffrn_ambient_temperature      295.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.899
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                3348
_reflns_number_total             3730
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 
;
 Flack x determined using 1481 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3730
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0498
_refine_ls_restrained_S_all      1.093
_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)+(0.0847P)²+0.3970P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1467
_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
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5), C15(H15), C2(H2a)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4a,H4b), C3(H3a,H3b), C1(H1a,H1b)
2.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C8(H8), C17(H17), C18(H18), C11(H11), C9(H9), C10(H10), C19(H19),
 C20(H20), C26(H26), C23(H23), C25(H25), C24(H24)
2.d Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c)
2.e Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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
N1 N 0.89719(19) 0.43674(19) 0.5101(3) 0.0493(6) Uani 1 1 d . . . . .
N2 N 0.6068(2) 0.6052(2) 0.4908(3) 0.0611(8) Uani 1 1 d . . . . .
H2 H 0.547445 0.616400 0.468535 0.073 Uiso 1 1 calc R U . . .
C5 C 0.8638(3) 0.5234(2) 0.4428(3) 0.0515(8) Uani 1 1 d . . . . .
H5 H 0.856921 0.504025 0.361918 0.062 Uiso 1 1 calc R U . . .
O1 O 1.1551(3) 0.3935(4) 0.6029(5) 0.1160(14) Uani 1 1 d . . . . .
H1 H 1.168385 0.334566 0.602701 0.174 Uiso 1 1 calc R U . . .
C7 C 0.7417(2) 0.5926(2) 0.6006(3) 0.0484(7) Uani 1 1 d . . . . .
C15 C 0.8362(2) 0.3502(2) 0.4959(4) 0.0562(8) Uani 1 1 d . . . . .
H15 H 0.768167 0.373574 0.489323 0.067 Uiso 1 1 calc R U . . .
C6 C 0.7659(2) 0.5600(2) 0.4856(3) 0.0491(7) Uani 1 1 d . . . . .
C12 C 0.6416(3) 0.6204(2) 0.5991(3) 0.0543(8) Uani 1 1 d . . . . .
C13 C 0.6814(3) 0.5689(2) 0.4219(3) 0.0573(9) Uani 1 1 d . . . . .
C8 C 0.7939(3) 0.6012(3) 0.7026(3) 0.0614(9) Uani 1 1 d . . . . .
H8 H 0.859571 0.581891 0.706348 0.074 Uiso 1 1 calc R U . . .
C4 C 0.9512(3) 0.5920(3) 0.4541(4) 0.0633(10) Uani 1 1 d . . . . .
H4A H 0.952070 0.624220 0.528622 0.076 Uiso 1 1 calc R U . . .
H4B H 0.951050 0.641691 0.394046 0.076 Uiso 1 1 calc R U . . .
C21 C 0.8463(3) 0.1816(3) 0.5569(5) 0.0706(12) Uani 1 1 d . . . . .
C2 C 1.0044(3) 0.4251(2) 0.4936(4) 0.0555(8) Uani 1 1 d . . . . .
H2A H 1.017540 0.370583 0.440501 0.067 Uiso 1 1 calc R U . . .
C17 C 0.8324(3) 0.2980(4) 0.7125(4) 0.0746(12) Uani 1 1 d . . . . .
H17 H 0.828143 0.362692 0.738262 0.090 Uiso 1 1 calc R U . . .
C16 C 0.8383(2) 0.2784(3) 0.5966(4) 0.0629(10) Uani 1 1 d . . . . .
C27 C 0.8543(3) 0.2823(3) 0.3926(4) 0.0623(10) Uani 1 1 d . . . . .
C18 C 0.8327(3) 0.2205(5) 0.7911(6) 0.0971(18) Uani 1 1 d . . . . .
H18 H 0.828194 0.232796 0.869688 0.116 Uiso 1 1 calc R U . . .
C11 C 0.5946(3) 0.6582(3) 0.6973(4) 0.0719(11) Uani 1 1 d . . . . .
H11 H 0.528559 0.676194 0.695399 0.086 Uiso 1 1 calc R U . . .
C22 C 0.8563(3) 0.1840(3) 0.4309(6) 0.0763(13) Uani 1 1 d . . . . .
C9 C 0.7473(4) 0.6388(3) 0.7984(4) 0.0756(12) Uani 1 1 d . . . . .
H9 H 0.782372 0.645090 0.866777 0.091 Uiso 1 1 calc R U . . .
C10 C 0.6486(4) 0.6676(4) 0.7951(4) 0.0811(13) Uani 1 1 d . . . . .
H10 H 0.619488 0.693618 0.860878 0.097 Uiso 1 1 calc R U . . .
C19 C 0.8397(3) 0.1251(5) 0.7507(8) 0.108(2) Uani 1 1 d . . . . .
H19 H 0.839578 0.073419 0.803261 0.130 Uiso 1 1 calc R U . . .
C3 C 1.0382(3) 0.5218(3) 0.4407(4) 0.0739(12) Uani 1 1 d . . . . .
H3A H 1.054611 0.512937 0.360097 0.089 Uiso 1 1 calc R U . . .
H3B H 1.095627 0.546891 0.480756 0.089 Uiso 1 1 calc R U . . .
C14 C 0.6594(4) 0.5437(4) 0.2998(4) 0.0821(13) Uani 1 1 d . . . . .
H14A H 0.655881 0.473443 0.291553 0.123 Uiso 1 1 calc R U . . .
H14B H 0.710582 0.569023 0.251093 0.123 Uiso 1 1 calc R U . . .
H14C H 0.597507 0.572353 0.277973 0.123 Uiso 1 1 calc R U . . .
C1 C 1.0547(3) 0.4055(5) 0.6104(6) 0.102(2) Uani 1 1 d . . . . .
H1A H 1.040762 0.460069 0.661753 0.122 Uiso 1 1 calc R U . . .
H1B H 1.026267 0.346635 0.644236 0.122 Uiso 1 1 calc R U . . .
C20 C 0.8470(3) 0.1037(4) 0.6339(7) 0.097(2) Uani 1 1 d . . . . .
H20 H 0.852148 0.039048 0.608291 0.116 Uiso 1 1 calc R U . . .
C26 C 0.8640(4) 0.3036(4) 0.2773(5) 0.0862(14) Uani 1 1 d . . . . .
H26 H 0.862750 0.368532 0.251827 0.103 Uiso 1 1 calc R U . . .
C23 C 0.8673(4) 0.1083(4) 0.3505(8) 0.106(2) Uani 1 1 d . . . . .
H23 H 0.866908 0.042912 0.374123 0.128 Uiso 1 1 calc R U . . .
C25 C 0.8759(5) 0.2261(5) 0.1990(6) 0.1054(19) Uani 1 1 d . . . . .
H25 H 0.881846 0.240002 0.120910 0.126 Uiso 1 1 calc R U . . .
C24 C 0.8788(5) 0.1317(5) 0.2349(8) 0.117(3) Uani 1 1 d . . . . .
H24 H 0.888711 0.081637 0.181529 0.141 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
N1 C5 1.484(4) . ?
N1 C15 1.447(4) . ?
N1 C2 1.477(4) . ?
N2 H2 0.8600 . ?
N2 C12 1.360(5) . ?
N2 C13 1.381(5) . ?
C5 H5 0.9800 . ?
C5 C6 1.504(5) . ?
C5 C4 1.516(5) . ?
O1 H1 0.8200 . ?
O1 C1 1.377(6) . ?
C7 C6 1.445(5) . ?
C7 C12 1.412(5) . ?
C7 C8 1.386(5) . ?
C15 H15 0.9800 . ?
C15 C16 1.523(6) . ?
C15 C27 1.533(6) . ?
C6 C13 1.371(5) . ?
C12 C11 1.403(6) . ?
C13 C14 1.490(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.379(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.527(6) . ?
C21 C16 1.398(6) . ?
C21 C22 1.469(8) . ?
C21 C20 1.386(8) . ?
C2 H2A 0.9800 . ?
C2 C3 1.521(6) . ?
C2 C1 1.543(7) . ?
C17 H17 0.9300 . ?
C17 C16 1.374(7) . ?
C17 C18 1.394(7) . ?
C27 C22 1.407(6) . ?
C27 C26 1.377(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.382(10) . ?
C11 H11 0.9300 . ?
C11 C10 1.359(7) . ?
C22 C23 1.397(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.396(7) . ?
C10 H10 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.391(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C20 H20 0.9300 . ?
C26 H26 0.9300 . ?
C26 C25 1.401(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.389(11) . ?
C25 H25 0.9300 . ?
C25 C24 1.349(10) . ?
C24 H24 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 N1 C5 114.1(3) . . ?
C15 N1 C2 117.5(2) . . ?
C2 N1 C5 108.6(3) . . ?
C12 N2 H2 125.2 . . ?
C12 N2 C13 109.6(3) . . ?
C13 N2 H2 125.2 . . ?
N1 C5 H5 108.8 . . ?
N1 C5 C6 111.0(3) . . ?
N1 C5 C4 101.7(3) . . ?
C6 C5 H5 108.8 . . ?
C6 C5 C4 117.4(3) . . ?
C4 C5 H5 108.8 . . ?
C1 O1 H1 109.5 . . ?
C12 C7 C6 106.8(3) . . ?
C8 C7 C6 134.4(3) . . ?
C8 C7 C12 118.7(3) . . ?
N1 C15 H15 106.6 . . ?
N1 C15 C16 114.9(3) . . ?
N1 C15 C27 119.1(3) . . ?
C16 C15 H15 106.6 . . ?
C16 C15 C27 102.3(3) . . ?
C27 C15 H15 106.6 . . ?
C7 C6 C5 127.4(3) . . ?
C13 C6 C5 126.2(3) . . ?
C13 C6 C7 106.4(3) . . ?
N2 C12 C7 107.7(3) . . ?
N2 C12 C11 130.5(4) . . ?
C11 C12 C7 121.7(4) . . ?
N2 C13 C14 119.1(4) . . ?
C6 C13 N2 109.5(3) . . ?
C6 C13 C14 131.4(4) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.1(4) . . ?
C9 C8 H8 120.4 . . ?
C5 C4 H4A 111.3 . . ?
C5 C4 H4B 111.3 . . ?
C5 C4 C3 102.3(3) . . ?
H4A C4 H4B 109.2 . . ?
C3 C4 H4A 111.3 . . ?
C3 C4 H4B 111.3 . . ?
C16 C21 C22 108.4(4) . . ?
C20 C21 C16 120.3(6) . . ?
C20 C21 C22 131.3(5) . . ?
N1 C2 H2A 110.0 . . ?
N1 C2 C3 104.9(3) . . ?
N1 C2 C1 109.9(4) . . ?
C3 C2 H2A 110.0 . . ?
C3 C2 C1 111.8(4) . . ?
C1 C2 H2A 110.0 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.7(5) . . ?
C18 C17 H17 120.2 . . ?
C21 C16 C15 110.4(4) . . ?
C17 C16 C15 128.8(4) . . ?
C17 C16 C21 120.7(4) . . ?
C22 C27 C15 109.0(4) . . ?
C26 C27 C15 130.6(4) . . ?
C26 C27 C22 120.4(4) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 119.1(6) . . ?
C19 C18 H18 120.5 . . ?
C12 C11 H11 121.0 . . ?
C10 C11 C12 117.9(4) . . ?
C10 C11 H11 121.0 . . ?
C27 C22 C21 109.5(4) . . ?
C23 C22 C21 131.3(5) . . ?
C23 C22 C27 119.2(6) . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.5(4) . . ?
C10 C9 H9 119.2 . . ?
C11 C10 C9 121.0(4) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C18 C19 H19 118.9 . . ?
C18 C19 C20 122.1(5) . . ?
C20 C19 H19 118.9 . . ?
C4 C3 H3A 110.7 . . ?
C4 C3 H3B 110.7 . . ?
C2 C3 C4 105.4(3) . . ?
C2 C3 H3A 110.7 . . ?
C2 C3 H3B 110.7 . . ?
H3A C3 H3B 108.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 C1 C2 113.8(5) . . ?
O1 C1 H1A 108.8 . . ?
O1 C1 H1B 108.8 . . ?
C2 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C21 C20 C19 118.1(6) . . ?
C21 C20 H20 121.0 . . ?
C19 C20 H20 121.0 . . ?
C27 C26 H26 120.5 . . ?
C27 C26 C25 119.0(5) . . ?
C25 C26 H26 120.5 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.4(6) . . ?
C24 C23 H23 120.3 . . ?
C26 C25 H25 119.4 . . ?
C24 C25 C26 121.1(7) . . ?
C24 C25 H25 119.4 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.9(5) . . ?
C25 C24 H24 119.6 . . ?

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 C5 C6 C7 58.0(4) . . . . ?
N1 C5 C6 C13 -122.0(4) . . . . ?
N1 C5 C4 C3 41.0(4) . . . . ?
N1 C15 C16 C21 -135.8(3) . . . . ?
N1 C15 C16 C17 45.0(5) . . . . ?
N1 C15 C27 C22 133.1(3) . . . . ?
N1 C15 C27 C26 -49.6(6) . . . . ?
N1 C2 C3 C4 12.0(5) . . . . ?
N1 C2 C1 O1 179.9(4) . . . . ?
N2 C12 C11 C10 -178.5(4) . . . . ?
C5 N1 C15 C16 -154.3(3) . . . . ?
C5 N1 C15 C27 83.9(4) . . . . ?
C5 N1 C2 C3 14.4(4) . . . . ?
C5 N1 C2 C1 134.8(4) . . . . ?
C5 C6 C13 N2 -180.0(3) . . . . ?
C5 C6 C13 C14 2.4(7) . . . . ?
C5 C4 C3 C2 -33.1(4) . . . . ?
C7 C6 C13 N2 0.1(4) . . . . ?
C7 C6 C13 C14 -177.5(4) . . . . ?
C7 C12 C11 C10 0.1(6) . . . . ?
C7 C8 C9 C10 0.5(7) . . . . ?
C15 N1 C5 C6 66.1(4) . . . . ?
C15 N1 C5 C4 -168.3(3) . . . . ?
C15 N1 C2 C3 145.8(3) . . . . ?
C15 N1 C2 C1 -93.8(4) . . . . ?
C15 C27 C22 C21 -3.4(4) . . . . ?
C15 C27 C22 C23 177.0(4) . . . . ?
C15 C27 C26 C25 -177.0(4) . . . . ?
C6 C5 C4 C3 162.3(3) . . . . ?
C6 C7 C12 N2 0.4(4) . . . . ?
C6 C7 C12 C11 -178.4(3) . . . . ?
C6 C7 C8 C9 178.1(4) . . . . ?
C12 N2 C13 C6 0.2(4) . . . . ?
C12 N2 C13 C14 178.1(4) . . . . ?
C12 C7 C6 C5 179.7(3) . . . . ?
C12 C7 C6 C13 -0.3(4) . . . . ?
C12 C7 C8 C9 -1.5(6) . . . . ?
C12 C11 C10 C9 -1.2(7) . . . . ?
C13 N2 C12 C7 -0.4(4) . . . . ?
C13 N2 C12 C11 178.4(4) . . . . ?
C8 C7 C6 C5 0.1(6) . . . . ?
C8 C7 C6 C13 -180.0(4) . . . . ?
C8 C7 C12 N2 -179.9(3) . . . . ?
C8 C7 C12 C11 1.3(5) . . . . ?
C8 C9 C10 C11 1.0(7) . . . . ?
C4 C5 C6 C7 -58.4(5) . . . . ?
C4 C5 C6 C13 121.7(4) . . . . ?
C21 C22 C23 C24 -177.7(5) . . . . ?
C2 N1 C5 C6 -160.7(3) . . . . ?
C2 N1 C5 C4 -35.1(3) . . . . ?
C2 N1 C15 C16 76.9(4) . . . . ?
C2 N1 C15 C27 -44.9(5) . . . . ?
C17 C18 C19 C20 0.3(7) . . . . ?
C16 C15 C27 C22 5.2(4) . . . . ?
C16 C15 C27 C26 -177.5(4) . . . . ?
C16 C21 C22 C27 -0.1(4) . . . . ?
C16 C21 C22 C23 179.4(4) . . . . ?
C16 C21 C20 C19 -0.2(6) . . . . ?
C16 C17 C18 C19 0.5(6) . . . . ?
C27 C15 C16 C21 -5.3(4) . . . . ?
C27 C15 C16 C17 175.5(4) . . . . ?
C27 C22 C23 C24 1.8(8) . . . . ?
C27 C26 C25 C24 -0.6(9) . . . . ?
C18 C17 C16 C15 178.0(4) . . . . ?
C18 C17 C16 C21 -1.1(6) . . . . ?
C18 C19 C20 C21 -0.5(7) . . . . ?
C22 C21 C16 C15 3.6(4) . . . . ?
C22 C21 C16 C17 -177.2(3) . . . . ?
C22 C21 C20 C19 177.5(4) . . . . ?
C22 C27 C26 C25 0.0(7) . . . . ?
C22 C23 C24 C25 -2.5(10) . . . . ?
C3 C2 C1 O1 -64.0(6) . . . . ?
C1 C2 C3 C4 -107.1(5) . . . . ?
C20 C21 C16 C15 -178.3(3) . . . . ?
C20 C21 C16 C17 0.9(6) . . . . ?
C20 C21 C22 C27 -177.9(4) . . . . ?
C20 C21 C22 C23 1.6(8) . . . . ?
C26 C27 C22 C21 179.0(4) . . . . ?
C26 C27 C22 C23 -0.6(6) . . . . ?
C26 C25 C24 C23 1.9(10) . . . . ?

_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_ckj_srb_23_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2420327'
loop_
_audit_author_name
_audit_author_address
'S saha'
;IIT guwahati
India
;
_audit_update_record             
;
2025-01-29 deposited with the CCDC.	2025-11-24 downloaded from the CCDC.
;
_audit_creation_date             2025-01-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H26 N2'
_chemical_formula_sum            'C28 H26 N2'
_chemical_formula_weight         390.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.2031(11)
_cell_length_b                   18.048(2)
_cell_length_c                   12.5014(14)
_cell_angle_alpha                90
_cell_angle_beta                 109.100(3)
_cell_angle_gamma                90
_cell_volume                     2175.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9753
_cell_measurement_temperature    295.15
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1335 before and 0.0583 after correction.
The Ratio of minimum to maximum transmission is 0.9533.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            49012
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.106
_diffrn_reflns_theta_max         25.106
_diffrn_reflns_theta_min         2.060
_diffrn_ambient_temperature      295.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_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                2989
_reflns_number_total             3846
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3846
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0634
_refine_ls_restrained_S_all      1.096
_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)+(0.0600P)²+1.1602P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1543
_refine_ls_wR_factor_ref         0.1709
_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 Ternary CH refined with riding coordinates:
 C20(H20), C13(H13), C19(H19), C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14a,H14b), C18(H18a,H18b), C16(H16a,H16b), C17(H17a,H17b)
2.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C28(H28), C23(H23), C2(H2a), C5(H5), C3(H3), C4(H4), C25(H25), C8(H8),
  C24(H24), C26(H26), C11(H11), C10(H10), C9(H9)
;
_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
N1 N 0.62261(17) 0.21009(10) 0.42139(14) 0.0491(5) Uani 1 1 d . . . . .
C21 C 0.4907(2) 0.21768(13) 0.55276(19) 0.0519(5) Uani 1 1 d . . . . .
C1 C 0.8347(2) 0.28760(13) 0.46574(18) 0.0528(6) Uani 1 1 d . . . . .
N2 N 0.4657(3) 0.24917(16) 0.7180(2) 0.0826(7) Uani 1 1 d . . . . .
H2 H 0.462617 0.245377 0.785685 0.099 Uiso 1 1 calc R U . . .
C20 C 0.5209(2) 0.17307(12) 0.46385(18) 0.0487(5) Uani 1 1 d . . . . .
H20 H 0.558553 0.125026 0.496053 0.058 Uiso 1 1 calc R U . . .
C13 C 0.7562(2) 0.22736(13) 0.50397(18) 0.0521(6) Uani 1 1 d . . . . .
H13 H 0.737908 0.246350 0.571164 0.063 Uiso 1 1 calc R U . . .
C6 C 0.9741(2) 0.26889(14) 0.49351(19) 0.0570(6) Uani 1 1 d . . . . .
C22 C 0.4533(2) 0.29421(14) 0.5479(2) 0.0562(6) Uani 1 1 d . . . . .
C14 C 0.6212(3) 0.16803(15) 0.32155(19) 0.0611(6) Uani 1 1 d . . . . .
H14A H 0.672927 0.122222 0.342712 0.073 Uiso 1 1 calc R U . . .
H14B H 0.660387 0.196727 0.273799 0.073 Uiso 1 1 calc R U . . .
C19 C 0.3991(2) 0.15980(14) 0.35457(19) 0.0576(6) Uani 1 1 d . . . . .
H19 H 0.334597 0.201744 0.338765 0.069 Uiso 1 1 calc R U . . .
C15 C 0.4682(3) 0.15268(15) 0.2617(2) 0.0630(6) Uani 1 1 d . . . . .
H15 H 0.429669 0.189819 0.202584 0.076 Uiso 1 1 calc R U . . .
C7 C 0.9934(2) 0.19401(16) 0.5401(2) 0.0630(7) Uani 1 1 d . . . . .
C12 C 0.8664(2) 0.16752(14) 0.5448(2) 0.0613(6) Uani 1 1 d . . . . .
C28 C 0.4978(3) 0.19340(16) 0.6575(2) 0.0681(7) Uani 1 1 d . . . . .
H28 H 0.521269 0.145447 0.684089 0.082 Uiso 1 1 calc R U . . .
C23 C 0.4310(2) 0.34938(15) 0.4658(3) 0.0692(7) Uani 1 1 d . . . . .
H23 H 0.439162 0.339099 0.395403 0.083 Uiso 1 1 calc R U . . .
C27 C 0.4394(2) 0.31173(17) 0.6542(2) 0.0700(7) Uani 1 1 d . . . . .
C2 C 0.7874(3) 0.35471(15) 0.4160(2) 0.0689(7) Uani 1 1 d . . . . .
H2A H 0.693631 0.366522 0.395085 0.083 Uiso 1 1 calc R U . . .
C5 C 1.0674(3) 0.32047(18) 0.4757(2) 0.0748(8) Uani 1 1 d . . . . .
H5 H 1.161309 0.309187 0.495652 0.090 Uiso 1 1 calc R U . . .
C3 C 0.8811(3) 0.40463(17) 0.3973(3) 0.0801(8) Uani 1 1 d . . . . .
H3 H 0.849616 0.449980 0.363306 0.096 Uiso 1 1 calc R U . . .
C4 C 1.0186(3) 0.38802(18) 0.4282(3) 0.0805(8) Uani 1 1 d . . . . .
H4 H 1.080283 0.422742 0.417153 0.097 Uiso 1 1 calc R U . . .
C18 C 0.3220(3) 0.08681(16) 0.3524(3) 0.0803(8) Uani 1 1 d . . . . .
H18A H 0.327316 0.071830 0.428246 0.096 Uiso 1 1 calc R U . . .
H18B H 0.225283 0.091095 0.306141 0.096 Uiso 1 1 calc R U . . .
C25 C 0.3852(3) 0.4350(2) 0.5974(4) 0.1043(13) Uani 1 1 d . . . . .
H25 H 0.363319 0.482974 0.612640 0.125 Uiso 1 1 calc R U . . .
C8 C 1.1108(3) 0.1503(2) 0.5760(3) 0.0893(9) Uani 1 1 d . . . . .
H8 H 1.195357 0.167974 0.573456 0.107 Uiso 1 1 calc R U . . .
C24 C 0.3966(3) 0.41926(17) 0.4913(4) 0.0927(10) Uani 1 1 d . . . . .
H24 H 0.380797 0.456588 0.437238 0.111 Uiso 1 1 calc R U . . .
C26 C 0.4049(3) 0.3825(2) 0.6788(4) 0.0955(11) Uani 1 1 d . . . . .
H26 H 0.395581 0.393565 0.748566 0.115 Uiso 1 1 calc R U . . .
C16 C 0.4320(4) 0.07519(18) 0.2128(3) 0.0929(10) Uani 1 1 d . . . . .
H16A H 0.353257 0.076788 0.143514 0.112 Uiso 1 1 calc R U . . .
H16B H 0.510074 0.053149 0.196551 0.112 Uiso 1 1 calc R U . . .
C11 C 0.8578(3) 0.09798(18) 0.5871(3) 0.0908(10) Uani 1 1 d . . . . .
H11 H 0.774544 0.080612 0.592862 0.109 Uiso 1 1 calc R U . . .
C10 C 0.9770(4) 0.0541(2) 0.6211(3) 0.1192(14) Uani 1 1 d . . . . .
H10 H 0.972768 0.006429 0.648069 0.143 Uiso 1 1 calc R U . . .
C17 C 0.3976(5) 0.03230(19) 0.3012(3) 0.1126(13) Uani 1 1 d . . . . .
H17A H 0.481208 0.014272 0.357957 0.135 Uiso 1 1 calc R U . . .
H17B H 0.338738 -0.009607 0.268187 0.135 Uiso 1 1 calc R U . . .
C9 C 1.1007(4) 0.0808(2) 0.6152(3) 0.1143(13) Uani 1 1 d . . . . .
H9 H 1.179085 0.050738 0.638314 0.137 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
N1 C20 1.472(3) . ?
N1 C13 1.449(3) . ?
N1 C14 1.457(3) . ?
C21 C20 1.484(3) . ?
C21 C22 1.429(3) . ?
C21 C28 1.360(3) . ?
C1 C13 1.518(3) . ?
C1 C6 1.391(3) . ?
C1 C2 1.375(3) . ?
N2 H2 0.8600 . ?
N2 C28 1.361(3) . ?
N2 C27 1.358(4) . ?
C20 H20 0.9800 . ?
C20 C19 1.535(3) . ?
C13 H13 0.9800 . ?
C13 C12 1.522(3) . ?
C6 C7 1.459(4) . ?
C6 C5 1.401(4) . ?
C22 C23 1.394(4) . ?
C22 C27 1.417(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.519(3) . ?
C19 H19 0.9800 . ?
C19 C15 1.548(3) . ?
C19 C18 1.530(3) . ?
C15 H15 0.9800 . ?
C15 C16 1.523(4) . ?
C7 C12 1.401(3) . ?
C7 C8 1.381(4) . ?
C12 C11 1.376(4) . ?
C28 H28 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.374(4) . ?
C27 C26 1.385(4) . ?
C2 H2A 0.9300 . ?
C2 C3 1.388(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.376(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.361(4) . ?
C4 H4 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C17 1.516(5) . ?
C25 H25 0.9300 . ?
C25 C24 1.398(5) . ?
C25 C26 1.356(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.363(5) . ?
C24 H24 0.9300 . ?
C26 H26 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.482(5) . ?
C11 H11 0.9300 . ?
C11 C10 1.396(5) . ?
C10 H10 0.9300 . ?
C10 C9 1.375(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C9 H9 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 N1 C20 116.78(16) . . ?
C13 N1 C14 117.76(17) . . ?
C14 N1 C20 105.18(17) . . ?
C22 C21 C20 127.6(2) . . ?
C28 C21 C20 126.0(2) . . ?
C28 C21 C22 106.3(2) . . ?
C6 C1 C13 110.5(2) . . ?
C2 C1 C13 129.0(2) . . ?
C2 C1 C6 120.4(2) . . ?
C28 N2 H2 125.5 . . ?
C27 N2 H2 125.5 . . ?
C27 N2 C28 109.0(2) . . ?
N1 C20 C21 111.57(18) . . ?
N1 C20 H20 108.8 . . ?
N1 C20 C19 102.17(17) . . ?
C21 C20 H20 108.8 . . ?
C21 C20 C19 116.43(18) . . ?
C19 C20 H20 108.8 . . ?
N1 C13 C1 113.59(18) . . ?
N1 C13 H13 106.7 . . ?
N1 C13 C12 120.4(2) . . ?
C1 C13 H13 106.7 . . ?
C1 C13 C12 101.86(18) . . ?
C12 C13 H13 106.7 . . ?
C1 C6 C7 108.5(2) . . ?
C1 C6 C5 119.4(2) . . ?
C5 C6 C7 132.0(2) . . ?
C23 C22 C21 134.3(2) . . ?
C23 C22 C27 119.2(3) . . ?
C27 C22 C21 106.5(2) . . ?
N1 C14 H14A 111.0 . . ?
N1 C14 H14B 111.0 . . ?
N1 C14 C15 103.73(18) . . ?
H14A C14 H14B 109.0 . . ?
C15 C14 H14A 111.0 . . ?
C15 C14 H14B 111.0 . . ?
C20 C19 H19 110.7 . . ?
C20 C19 C15 104.23(18) . . ?
C15 C19 H19 110.7 . . ?
C18 C19 C20 114.3(2) . . ?
C18 C19 H19 110.7 . . ?
C18 C19 C15 105.8(2) . . ?
C14 C15 C19 105.20(18) . . ?
C14 C15 H15 109.9 . . ?
C14 C15 C16 116.1(2) . . ?
C19 C15 H15 109.9 . . ?
C16 C15 C19 105.5(2) . . ?
C16 C15 H15 109.9 . . ?
C12 C7 C6 109.1(2) . . ?
C8 C7 C6 130.4(3) . . ?
C8 C7 C12 120.5(3) . . ?
C7 C12 C13 109.6(2) . . ?
C11 C12 C13 130.0(2) . . ?
C11 C12 C7 120.3(2) . . ?
C21 C28 N2 110.5(3) . . ?
C21 C28 H28 124.8 . . ?
N2 C28 H28 124.8 . . ?
C22 C23 H23 120.7 . . ?
C24 C23 C22 118.5(3) . . ?
C24 C23 H23 120.7 . . ?
N2 C27 C22 107.7(2) . . ?
N2 C27 C26 130.7(3) . . ?
C26 C27 C22 121.6(3) . . ?
C1 C2 H2A 120.4 . . ?
C1 C2 C3 119.2(3) . . ?
C3 C2 H2A 120.4 . . ?
C6 C5 H5 120.4 . . ?
C4 C5 C6 119.3(2) . . ?
C4 C5 H5 120.4 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C5 C4 H4 119.6 . . ?
C3 C4 C5 120.8(3) . . ?
C3 C4 H4 119.6 . . ?
C19 C18 H18A 111.0 . . ?
C19 C18 H18B 111.0 . . ?
H18A C18 H18B 109.0 . . ?
C17 C18 C19 103.7(2) . . ?
C17 C18 H18A 111.0 . . ?
C17 C18 H18B 111.0 . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C26 C25 C24 122.2(3) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 118.9(3) . . ?
C9 C8 H8 120.5 . . ?
C23 C24 C25 120.8(3) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C27 C26 H26 121.2 . . ?
C25 C26 C27 117.6(3) . . ?
C25 C26 H26 121.2 . . ?
C15 C16 H16A 110.7 . . ?
C15 C16 H16B 110.7 . . ?
H16A C16 H16B 108.8 . . ?
C17 C16 C15 105.4(2) . . ?
C17 C16 H16A 110.7 . . ?
C17 C16 H16B 110.7 . . ?
C12 C11 H11 120.8 . . ?
C12 C11 C10 118.4(3) . . ?
C10 C11 H11 120.8 . . ?
C11 C10 H10 119.7 . . ?
C9 C10 C11 120.6(3) . . ?
C9 C10 H10 119.7 . . ?
C18 C17 H17A 110.8 . . ?
C18 C17 H17B 110.8 . . ?
C16 C17 C18 104.7(3) . . ?
C16 C17 H17A 110.8 . . ?
C16 C17 H17B 110.8 . . ?
H17A C17 H17B 108.9 . . ?
C8 C9 C10 121.3(3) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?

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 C20 C19 C15 28.5(2) . . . . ?
N1 C20 C19 C18 143.6(2) . . . . ?
N1 C13 C12 C7 131.8(2) . . . . ?
N1 C13 C12 C11 -51.5(4) . . . . ?
N1 C14 C15 C19 -22.1(2) . . . . ?
N1 C14 C15 C16 -138.3(2) . . . . ?
C21 C20 C19 C15 150.4(2) . . . . ?
C21 C20 C19 C18 -94.6(3) . . . . ?
C21 C22 C23 C24 -179.3(2) . . . . ?
C21 C22 C27 N2 -0.5(3) . . . . ?
C21 C22 C27 C26 179.3(2) . . . . ?
C1 C13 C12 C7 5.1(2) . . . . ?
C1 C13 C12 C11 -178.2(3) . . . . ?
C1 C6 C7 C12 -2.1(3) . . . . ?
C1 C6 C7 C8 177.5(3) . . . . ?
C1 C6 C5 C4 -1.7(4) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
N2 C27 C26 C25 179.5(3) . . . . ?
C20 N1 C13 C1 -159.42(18) . . . . ?
C20 N1 C13 C12 79.5(2) . . . . ?
C20 N1 C14 C15 41.7(2) . . . . ?
C20 C21 C22 C23 1.3(4) . . . . ?
C20 C21 C22 C27 -178.3(2) . . . . ?
C20 C21 C28 N2 178.9(2) . . . . ?
C20 C19 C15 C14 -4.2(2) . . . . ?
C20 C19 C15 C16 119.1(2) . . . . ?
C20 C19 C18 C17 -90.3(3) . . . . ?
C13 N1 C20 C21 58.1(2) . . . . ?
C13 N1 C20 C19 -176.78(18) . . . . ?
C13 N1 C14 C15 173.84(19) . . . . ?
C13 C1 C6 C7 5.5(3) . . . . ?
C13 C1 C6 C5 -173.7(2) . . . . ?
C13 C1 C2 C3 174.1(2) . . . . ?
C13 C12 C11 C10 -178.6(3) . . . . ?
C6 C1 C13 N1 -137.4(2) . . . . ?
C6 C1 C13 C12 -6.4(2) . . . . ?
C6 C1 C2 C3 -2.2(4) . . . . ?
C6 C7 C12 C13 -2.2(3) . . . . ?
C6 C7 C12 C11 -179.3(2) . . . . ?
C6 C7 C8 C9 -179.0(3) . . . . ?
C6 C5 C4 C3 -0.9(4) . . . . ?
C22 C21 C20 N1 50.5(3) . . . . ?
C22 C21 C20 C19 -66.2(3) . . . . ?
C22 C21 C28 N2 0.8(3) . . . . ?
C22 C23 C24 C25 0.4(4) . . . . ?
C22 C27 C26 C25 -0.2(4) . . . . ?
C14 N1 C20 C21 -169.22(18) . . . . ?
C14 N1 C20 C19 -44.1(2) . . . . ?
C14 N1 C13 C1 73.9(3) . . . . ?
C14 N1 C13 C12 -47.2(3) . . . . ?
C14 C15 C16 C17 94.4(3) . . . . ?
C19 C15 C16 C17 -21.6(3) . . . . ?
C19 C18 C17 C16 -37.9(3) . . . . ?
C15 C19 C18 C17 23.8(3) . . . . ?
C15 C16 C17 C18 37.2(4) . . . . ?
C7 C6 C5 C4 179.3(3) . . . . ?
C7 C12 C11 C10 -2.2(5) . . . . ?
C7 C8 C9 C10 -1.0(6) . . . . ?
C12 C7 C8 C9 0.5(5) . . . . ?
C12 C11 C10 C9 1.7(6) . . . . ?
C28 C21 C20 N1 -127.3(2) . . . . ?
C28 C21 C20 C19 116.0(3) . . . . ?
C28 C21 C22 C23 179.5(3) . . . . ?
C28 C21 C22 C27 -0.2(2) . . . . ?
C28 N2 C27 C22 1.0(3) . . . . ?
C28 N2 C27 C26 -178.8(3) . . . . ?
C23 C22 C27 N2 179.8(2) . . . . ?
C23 C22 C27 C26 -0.4(4) . . . . ?
C27 N2 C28 C21 -1.1(3) . . . . ?
C27 C22 C23 C24 0.3(3) . . . . ?
C2 C1 C13 N1 46.0(3) . . . . ?
C2 C1 C13 C12 177.0(2) . . . . ?
C2 C1 C6 C7 -177.6(2) . . . . ?
C2 C1 C6 C5 3.2(3) . . . . ?
C2 C3 C4 C5 1.9(5) . . . . ?
C5 C6 C7 C12 177.0(3) . . . . ?
C5 C6 C7 C8 -3.5(5) . . . . ?
C18 C19 C15 C14 -125.1(2) . . . . ?
C18 C19 C15 C16 -1.8(3) . . . . ?
C8 C7 C12 C13 178.2(2) . . . . ?
C8 C7 C12 C11 1.1(4) . . . . ?
C24 C25 C26 C27 1.0(5) . . . . ?
C26 C25 C24 C23 -1.1(5) . . . . ?
C11 C10 C9 C8 -0.1(7) . . . . ?

_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_ckj_ss_3-68a_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2420329'
loop_
_audit_author_name
_audit_author_address
'S saha'
;IIT guwahati
India
;
_audit_update_record             
;
2025-01-29 deposited with the CCDC.	2025-11-24 downloaded from the CCDC.
;
_audit_creation_date             2025-01-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H24 N2 O2'
_chemical_formula_sum            'C26 H24 N2 O2'
_chemical_formula_weight         396.47
_chemical_absolute_configuration 2R,5S
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.203(3)
_cell_length_b                   7.0304(14)
_cell_length_c                   12.614(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.755(7)
_cell_angle_gamma                90
_cell_volume                     1051.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9440
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.90
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1514 before and 0.0596 after correction.
The Ratio of minimum to maximum transmission is 0.9190.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27945
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.116
_diffrn_reflns_theta_min         1.662
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.839
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                4167
_reflns_number_total             4616
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 
;
 Flack x determined using 1775 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4616
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0508
_refine_ls_restrained_S_all      1.141
_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)+(0.0769P)²+0.0406P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1227
_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
 At 1.5 times of:
  All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C003(H003), C145(H145), C00K(H00K)
2.b Secondary CH2 refined with riding coordinates:
 C00J(H00a,H00b), C00L(H00c,H00d), C00T(H00f,H00i)
2.c Aromatic/amide H refined with riding coordinates:
 N006(H006), C008(H008), C009(H009), C00E(H00E), C00G(H00G), C00H(H00H),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00U(H00U)
2.d Idealised tetrahedral OH refined as rotating group:
 O001(H001), O1(H1)
;
_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
O001 O 0.99486(13) 0.4951(3) 0.35818(13) 0.0589(5) Uani 1 1 d . . . . .
H001 H 0.938420 0.432457 0.359188 0.088 Uiso 1 1 calc R U . . .
N002 N 0.76695(13) 0.4215(2) 0.29162(12) 0.0364(4) Uani 1 1 d . . . . .
C003 C 0.70806(16) 0.5956(3) 0.31083(16) 0.0401(4) Uani 1 1 d . . . . .
H003 H 0.749796 0.702861 0.290070 0.048 Uiso 1 1 calc R U . . .
C145 C 0.79577(16) 0.4185(3) 0.18440(15) 0.0386(4) Uani 1 1 d . . . . .
H145 H 0.727438 0.444839 0.127472 0.046 Uiso 1 1 calc R U . . .
O1 O 0.88136(17) 0.1504(4) 0.43909(18) 0.0907(8) Uani 1 1 d . . . . .
H1 H 0.907009 0.078920 0.490371 0.136 Uiso 1 1 calc R U . . .
N006 N 0.9264(2) 0.8956(4) -0.0244(2) 0.0716(7) Uani 1 1 d . . . . .
H006 H 0.964473 0.981542 -0.048364 0.086 Uiso 1 1 calc R U . . .
C146 C 0.70459(18) 0.6261(3) 0.42906(18) 0.0449(5) Uani 1 1 d . . . . .
C008 C 0.7928(2) 0.6320(4) 0.5208(2) 0.0572(6) Uani 1 1 d . . . . .
H008 H 0.866470 0.609300 0.515622 0.069 Uiso 1 1 calc R U . . .
C009 C 1.0499(2) 0.8400(4) 0.1624(3) 0.0653(7) Uani 1 1 d . . . . .
H009 H 1.104835 0.929029 0.157368 0.078 Uiso 1 1 calc R U . . .
C00A C 0.9573(2) 0.8117(4) 0.0769(2) 0.0570(6) Uani 1 1 d . . . . .
C00B C 0.58447(18) 0.6223(4) 0.25202(19) 0.0514(5) Uani 1 1 d . . . . .
C00C C 0.88314(16) 0.5654(3) 0.17788(16) 0.0393(4) Uani 1 1 d . . . . .
C00D C 0.97705(17) 0.5960(3) 0.26260(18) 0.0474(5) Uani 1 1 d . . . . .
C00E C 1.05889(19) 0.7337(4) 0.2545(2) 0.0641(7) Uani 1 1 d . . . . .
H00E H 1.120291 0.752310 0.313365 0.077 Uiso 1 1 calc R U . . .
C00F C 0.87299(18) 0.6772(3) 0.08297(17) 0.0443(5) Uani 1 1 d . . . . .
C00G C 0.7906(2) 0.6872(4) -0.01965(19) 0.0555(6) Uani 1 1 d . . . . .
H00G H 0.724953 0.615372 -0.040457 0.067 Uiso 1 1 calc R U . . .
C00H C 0.8274(3) 0.8227(5) -0.0804(2) 0.0700(8) Uani 1 1 d . . . . .
H00H H 0.789692 0.859462 -0.150376 0.084 Uiso 1 1 calc R U . . .
C00I C 0.52040(19) 0.6623(3) 0.3268(2) 0.0534(6) Uani 1 1 d . . . . .
C00J C 0.7642(2) 0.1621(3) 0.42343(19) 0.0545(6) Uani 1 1 d . . . . .
H00A H 0.745168 0.247876 0.476568 0.065 Uiso 1 1 calc R U . . .
H00B H 0.733214 0.037716 0.432306 0.065 Uiso 1 1 calc R U . . .
C00K C 0.7159(2) 0.2359(3) 0.30864(19) 0.0493(5) Uani 1 1 d . . . . .
H00K H 0.633992 0.250085 0.296398 0.059 Uiso 1 1 calc R U . . .
C00L C 0.8297(3) 0.2117(3) 0.1749(2) 0.0590(6) Uani 1 1 d . . . . .
H00C H 0.824723 0.176662 0.099531 0.071 Uiso 1 1 calc R U . . .
H00D H 0.905634 0.187580 0.217673 0.071 Uiso 1 1 calc R U . . .
C00M C 0.5945(2) 0.6637(4) 0.4368(2) 0.0550(6) Uani 1 1 d . . . . .
C00N C 0.5337(3) 0.6276(7) 0.1419(2) 0.0882(12) Uani 1 1 d . . . . .
H00N H 0.575571 0.604218 0.090595 0.106 Uiso 1 1 calc R U . . .
C00O C 0.7695(3) 0.6725(5) 0.6207(2) 0.0778(9) Uani 1 1 d . . . . .
H00O H 0.828194 0.678064 0.683022 0.093 Uiso 1 1 calc R U . . .
C00P C 0.3571(3) 0.7043(6) 0.1827(3) 0.0916(11) Uani 1 1 d . . . . .
H00P H 0.280481 0.730141 0.158709 0.110 Uiso 1 1 calc R U . . .
C00Q C 0.4195(3) 0.6680(9) 0.1089(3) 0.1120(17) Uani 1 1 d . . . . .
H00Q H 0.384905 0.670447 0.034842 0.134 Uiso 1 1 calc R U . . .
C00R C 0.4062(2) 0.7031(5) 0.2917(3) 0.0756(8) Uani 1 1 d . . . . .
H00R H 0.363601 0.729384 0.342015 0.091 Uiso 1 1 calc R U . . .
C00S C 0.6604(3) 0.7045(7) 0.6286(3) 0.0911(11) Uani 1 1 d . . . . .
H00S H 0.646319 0.728427 0.696606 0.109 Uiso 1 1 calc R U . . .
C00T C 0.7431(3) 0.1068(4) 0.2207(2) 0.0817(10) Uani 1 1 d . . . . .
H00F H 0.773208 -0.013812 0.252048 0.098 Uiso 1 1 calc R U . . .
H00I H 0.675633 0.082412 0.163802 0.098 Uiso 1 1 calc R U . . .
C00U C 0.5719(3) 0.7017(6) 0.5376(3) 0.0835(10) Uani 1 1 d . . . . .
H00U H 0.498575 0.724718 0.543510 0.100 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 H001 0.8200 . ?
O001 C00D 1.371(3) . ?
N002 C003 1.468(3) . ?
N002 C145 1.476(2) . ?
N002 C00K 1.484(3) . ?
C003 H003 0.9800 . ?
C003 C146 1.517(3) . ?
C003 C00B 1.526(3) . ?
C145 H145 0.9800 . ?
C145 C00C 1.500(3) . ?
C145 C00L 1.524(3) . ?
O1 H1 0.8200 . ?
O1 C00J 1.398(3) . ?
N006 H006 0.8600 . ?
N006 C00A 1.376(4) . ?
N006 C00H 1.346(4) . ?
C146 C008 1.381(3) . ?
C146 C00M 1.395(3) . ?
C008 H008 0.9300 . ?
C008 C00O 1.385(4) . ?
C009 H009 0.9300 . ?
C009 C00A 1.379(4) . ?
C009 C00E 1.364(4) . ?
C00A C00F 1.413(3) . ?
C00B C00I 1.390(3) . ?
C00B C00N 1.380(4) . ?
C00C C00D 1.385(3) . ?
C00C C00F 1.413(3) . ?
C00D C00E 1.412(3) . ?
C00E H00E 0.9300 . ?
C00F C00G 1.440(3) . ?
C00G H00G 0.9300 . ?
C00G C00H 1.364(4) . ?
C00H H00H 0.9300 . ?
C00I C00M 1.465(4) . ?
C00I C00R 1.388(4) . ?
C00J H00A 0.9700 . ?
C00J H00B 0.9700 . ?
C00J C00K 1.519(3) . ?
C00K H00K 0.9800 . ?
C00K C00T 1.529(4) . ?
C00L H00C 0.9700 . ?
C00L H00D 0.9700 . ?
C00L C00T 1.512(4) . ?
C00M C00U 1.389(4) . ?
C00N H00N 0.9300 . ?
C00N C00Q 1.385(4) . ?
C00O H00O 0.9300 . ?
C00O C00S 1.377(5) . ?
C00P H00P 0.9300 . ?
C00P C00Q 1.360(5) . ?
C00P C00R 1.362(5) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C00U 1.376(5) . ?
C00T H00F 0.9700 . ?
C00T H00I 0.9700 . ?
C00U H00U 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00D O001 H001 109.5 . . ?
C003 N002 C145 113.31(15) . . ?
C003 N002 C00K 118.08(15) . . ?
C145 N002 C00K 108.63(16) . . ?
N002 C003 H003 106.9 . . ?
N002 C003 C146 114.16(16) . . ?
N002 C003 C00B 119.25(19) . . ?
C146 C003 H003 106.9 . . ?
C146 C003 C00B 101.84(17) . . ?
C00B C003 H003 106.9 . . ?
N002 C145 H145 108.8 . . ?
N002 C145 C00C 111.56(15) . . ?
N002 C145 C00L 102.35(17) . . ?
C00C C145 H145 108.8 . . ?
C00C C145 C00L 116.25(18) . . ?
C00L C145 H145 108.8 . . ?
C00J O1 H1 109.5 . . ?
C00A N006 H006 125.1 . . ?
C00H N006 H006 125.1 . . ?
C00H N006 C00A 109.7(2) . . ?
C008 C146 C003 129.00(19) . . ?
C008 C146 C00M 120.5(2) . . ?
C00M C146 C003 110.4(2) . . ?
C146 C008 H008 120.6 . . ?
C146 C008 C00O 118.7(2) . . ?
C00O C008 H008 120.6 . . ?
C00A C009 H009 120.9 . . ?
C00E C009 H009 120.9 . . ?
C00E C009 C00A 118.2(2) . . ?
N006 C00A C009 131.1(2) . . ?
N006 C00A C00F 107.2(2) . . ?
C009 C00A C00F 121.7(2) . . ?
C00I C00B C003 110.2(2) . . ?
C00N C00B C003 130.4(2) . . ?
C00N C00B C00I 119.2(2) . . ?
C00D C00C C145 122.21(18) . . ?
C00D C00C C00F 117.19(19) . . ?
C00F C00C C145 120.60(18) . . ?
O001 C00D C00C 121.8(2) . . ?
O001 C00D C00E 116.8(2) . . ?
C00C C00D C00E 121.4(2) . . ?
C009 C00E C00D 121.5(2) . . ?
C009 C00E H00E 119.3 . . ?
C00D C00E H00E 119.3 . . ?
C00A C00F C00C 120.0(2) . . ?
C00A C00F C00G 106.3(2) . . ?
C00C C00F C00G 133.7(2) . . ?
C00F C00G H00G 126.7 . . ?
C00H C00G C00F 106.6(2) . . ?
C00H C00G H00G 126.7 . . ?
N006 C00H C00G 110.2(3) . . ?
N006 C00H H00H 124.9 . . ?
C00G C00H H00H 124.9 . . ?
C00B C00I C00M 108.9(2) . . ?
C00R C00I C00B 120.6(3) . . ?
C00R C00I C00M 130.4(2) . . ?
O1 C00J H00A 110.1 . . ?
O1 C00J H00B 110.1 . . ?
O1 C00J C00K 107.86(19) . . ?
H00A C00J H00B 108.4 . . ?
C00K C00J H00A 110.1 . . ?
C00K C00J H00B 110.1 . . ?
N002 C00K C00J 110.93(18) . . ?
N002 C00K H00K 109.6 . . ?
N002 C00K C00T 104.29(18) . . ?
C00J C00K H00K 109.6 . . ?
C00J C00K C00T 112.8(2) . . ?
C00T C00K H00K 109.6 . . ?
C145 C00L H00C 111.4 . . ?
C145 C00L H00D 111.4 . . ?
H00C C00L H00D 109.2 . . ?
C00T C00L C145 102.0(2) . . ?
C00T C00L H00C 111.4 . . ?
C00T C00L H00D 111.4 . . ?
C146 C00M C00I 108.7(2) . . ?
C00U C00M C146 120.3(3) . . ?
C00U C00M C00I 131.0(2) . . ?
C00B C00N H00N 120.4 . . ?
C00B C00N C00Q 119.1(3) . . ?
C00Q C00N H00N 120.4 . . ?
C008 C00O H00O 119.7 . . ?
C00S C00O C008 120.7(3) . . ?
C00S C00O H00O 119.7 . . ?
C00Q C00P H00P 119.8 . . ?
C00Q C00P C00R 120.4(3) . . ?
C00R C00P H00P 119.8 . . ?
C00N C00Q H00Q 119.3 . . ?
C00P C00Q C00N 121.3(3) . . ?
C00P C00Q H00Q 119.3 . . ?
C00I C00R H00R 120.3 . . ?
C00P C00R C00I 119.4(3) . . ?
C00P C00R H00R 120.3 . . ?
C00O C00S H00S 119.4 . . ?
C00U C00S C00O 121.2(3) . . ?
C00U C00S H00S 119.4 . . ?
C00K C00T H00F 110.5 . . ?
C00K C00T H00I 110.5 . . ?
C00L C00T C00K 106.2(2) . . ?
C00L C00T H00F 110.5 . . ?
C00L C00T H00I 110.5 . . ?
H00F C00T H00I 108.7 . . ?
C00M C00U H00U 120.7 . . ?
C00S C00U C00M 118.6(3) . . ?
C00S C00U H00U 120.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C00D C00E C009 179.1(2) . . . . ?
N002 C003 C146 C008 54.8(3) . . . . ?
N002 C003 C146 C00M -129.5(2) . . . . ?
N002 C003 C00B C00I 126.6(2) . . . . ?
N002 C003 C00B C00N -59.2(4) . . . . ?
N002 C145 C00C C00D 43.4(2) . . . . ?
N002 C145 C00C C00F -137.41(18) . . . . ?
N002 C145 C00L C00T 40.4(2) . . . . ?
N002 C00K C00T C00L 12.4(3) . . . . ?
C003 N002 C145 C00C 67.4(2) . . . . ?
C003 N002 C145 C00L -167.57(17) . . . . ?
C003 N002 C00K C00J -93.7(2) . . . . ?
C003 N002 C00K C00T 144.6(2) . . . . ?
C003 C146 C008 C00O 176.5(3) . . . . ?
C003 C146 C00M C00I -0.5(3) . . . . ?
C003 C146 C00M C00U -178.2(3) . . . . ?
C003 C00B C00I C00M -0.3(3) . . . . ?
C003 C00B C00I C00R 176.2(3) . . . . ?
C003 C00B C00N C00Q -175.3(4) . . . . ?
C145 N002 C003 C146 -164.89(16) . . . . ?
C145 N002 C003 C00B 74.5(2) . . . . ?
C145 N002 C00K C00J 135.52(19) . . . . ?
C145 N002 C00K C00T 13.8(2) . . . . ?
C145 C00C C00D O001 -0.8(3) . . . . ?
C145 C00C C00D C00E 179.4(2) . . . . ?
C145 C00C C00F C00A -178.46(18) . . . . ?
C145 C00C C00F C00G 0.6(3) . . . . ?
C145 C00L C00T C00K -32.6(3) . . . . ?
O1 C00J C00K N002 -56.8(3) . . . . ?
O1 C00J C00K C00T 59.8(3) . . . . ?
N006 C00A C00F C00C 178.86(19) . . . . ?
N006 C00A C00F C00G -0.4(2) . . . . ?
C146 C003 C00B C00I 0.0(3) . . . . ?
C146 C003 C00B C00N 174.1(4) . . . . ?
C146 C008 C00O C00S 0.6(5) . . . . ?
C146 C00M C00U C00S 1.1(5) . . . . ?
C008 C146 C00M C00I 175.6(2) . . . . ?
C008 C146 C00M C00U -2.1(4) . . . . ?
C008 C00O C00S C00U -1.5(6) . . . . ?
C009 C00A C00F C00C -0.9(3) . . . . ?
C009 C00A C00F C00G 179.9(2) . . . . ?
C00A N006 C00H C00G -1.0(3) . . . . ?
C00A C009 C00E C00D 1.0(4) . . . . ?
C00A C00F C00G C00H -0.2(3) . . . . ?
C00B C003 C146 C008 -175.3(2) . . . . ?
C00B C003 C146 C00M 0.3(2) . . . . ?
C00B C00I C00M C146 0.5(3) . . . . ?
C00B C00I C00M C00U 177.8(3) . . . . ?
C00B C00I C00R C00P -0.2(5) . . . . ?
C00B C00N C00Q C00P 0.6(8) . . . . ?
C00C C145 C00L C00T 162.2(2) . . . . ?
C00C C00D C00E C009 -1.1(4) . . . . ?
C00C C00F C00G C00H -179.3(2) . . . . ?
C00D C00C C00F C00A 0.7(3) . . . . ?
C00D C00C C00F C00G 179.7(2) . . . . ?
C00E C009 C00A N006 -179.6(3) . . . . ?
C00E C009 C00A C00F 0.0(4) . . . . ?
C00F C00C C00D O001 180.00(19) . . . . ?
C00F C00C C00D C00E 0.2(3) . . . . ?
C00F C00G C00H N006 0.7(3) . . . . ?
C00H N006 C00A C009 -179.4(3) . . . . ?
C00H N006 C00A C00F 0.9(3) . . . . ?
C00I C00B C00N C00Q -1.5(6) . . . . ?
C00I C00M C00U C00S -175.9(3) . . . . ?
C00J C00K C00T C00L -108.1(3) . . . . ?
C00K N002 C003 C146 66.5(2) . . . . ?
C00K N002 C003 C00B -54.1(2) . . . . ?
C00K N002 C145 C00C -159.23(16) . . . . ?
C00K N002 C145 C00L -34.2(2) . . . . ?
C00L C145 C00C C00D -73.4(2) . . . . ?
C00L C145 C00C C00F 105.8(2) . . . . ?
C00M C146 C008 C00O 1.2(4) . . . . ?
C00M C00I C00R C00P 175.5(3) . . . . ?
C00N C00B C00I C00M -175.2(3) . . . . ?
C00N C00B C00I C00R 1.3(5) . . . . ?
C00O C00S C00U C00M 0.7(6) . . . . ?
C00Q C00P C00R C00I -0.7(7) . . . . ?
C00R C00I C00M C146 -175.6(3) . . . . ?
C00R C00I C00M C00U 1.7(5) . . . . ?
C00R C00P C00Q C00N 0.5(9) . . . . ?

_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_ckj_ss_034_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2503126'
loop_
_audit_author_name
_audit_author_address
'Dr. Chandan K Jana'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2025-11-15 deposited with the CCDC.	2025-11-24 downloaded from the CCDC.
;
_audit_creation_date             2025-10-31
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.11.24 svn.r209d9fb2 for OlexSys, GUI svn.r6869)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C29 H26 N2 O)'
_chemical_formula_sum            'C58 H52 N4 O2'
_chemical_formula_weight         837.03
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2946(13)
_cell_length_b                   13.8524(16)
_cell_length_c                   15.5340(18)
_cell_angle_alpha                71.090(3)
_cell_angle_beta                 78.320(4)
_cell_angle_gamma                79.922(4)
_cell_volume                     2235.9(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      26.73
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6895
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1173 before and 0.0712 after correction.
The Ratio of minimum to maximum transmission is 0.9250.
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    1.243
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.6895
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            52455
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.854
_diffrn_ambient_temperature      297.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5042
_reflns_number_total             7778
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.260
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         7778
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1706
_refine_ls_R_factor_gt           0.1153
_refine_ls_restrained_S_all      1.260
_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)+4.2847P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1762
_refine_ls_wR_factor_ref         0.1993
_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 Ternary CH refined with riding coordinates:
 C007(H007), C009(H009), C00C(H00C), C00E(H00E), C00F(H00F), C00R(H00R),
 C00U(H00U), C00W(H00W), C00X(H00X), C00Z(H00Z), C010(H010), C018(H018)
2.b Secondary CH2 refined with riding coordinates:
 C00B(H00A,H00B), C011(H01G,H01H), C014(H01A,H01B), C01F(H01E,H01F), C01J(H01R,
 H01S), C01M(H01T,H01U)
2.c Aromatic/amide H refined with riding coordinates:
 N004(H004), N00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J), C00P(H00P),
 C00V(H00V), C012(H012), C013(H013), C015(H015), C016(H016), C017(H017),
 C019(H019), C01A(H01I), C01B(H01C), C01C(H01D), C01D(H01J), C01E(H01M),
 C01G(H01N), C01I(H01Q), C01K(H01K), C01L(H01L), C01N(H01V), C01O(H01O),
 C01P(H01P), C01Q(H01W), C01R(H01X), C01S(H01Y)
;
_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
O001 O -0.0202(3) 0.5234(2) 0.7294(2) 0.0571(9) Uani 1 1 d . . . . .
O002 O 0.3782(3) 0.9611(2) 0.7517(2) 0.0650(10) Uani 1 1 d . . . . .
N003 N 0.1382(3) 0.6956(3) 0.5221(2) 0.0445(9) Uani 1 1 d . . . . .
N004 N 0.3808(4) 0.8003(3) 0.6664(3) 0.0615(12) Uani 1 1 d . . . . .
H004 H 0.399554 0.839508 0.693397 0.074 Uiso 1 1 calc R U . . .
N005 N 0.5022(3) 0.7904(3) 0.9537(3) 0.0527(10) Uani 1 1 d . . . . .
C006 C 0.2702(4) 0.7109(3) 0.6236(3) 0.0415(11) Uani 1 1 d . . . . .
C007 C 0.1620(4) 0.6666(3) 0.6165(3) 0.0395(10) Uani 1 1 d . . . . .
H007 H 0.090491 0.692750 0.653588 0.047 Uiso 1 1 calc R U . . .
C008 C 0.3939(4) 0.6980(3) 0.5788(3) 0.0431(11) Uani 1 1 d . . . . .
C009 C 0.0901(4) 0.5261(3) 0.5867(3) 0.0452(11) Uani 1 1 d . . . . .
H009 H 0.136668 0.482691 0.549625 0.054 Uiso 1 1 calc R U . . .
C00A C 0.4100(4) 0.6268(3) 0.9693(3) 0.0513(12) Uani 1 1 d . . . . .
C00B C 0.0452(4) 0.6321(3) 0.5268(3) 0.0503(12) Uani 1 1 d . . . . .
H00A H 0.039212 0.630320 0.465884 0.060 Uiso 1 1 calc R U . . .
H00B H -0.033724 0.657646 0.554697 0.060 Uiso 1 1 calc R U . . .
C00C C 0.1115(4) 0.8055(3) 0.4764(3) 0.0447(11) Uani 1 1 d . . . . .
H00C H 0.173695 0.840616 0.486003 0.054 Uiso 1 1 calc R U . . .
C00D C -0.0122(4) 0.8616(3) 0.5019(3) 0.0497(12) Uani 1 1 d . . . . .
C00E C 0.5006(4) 0.6788(3) 0.9947(3) 0.0494(12) Uani 1 1 d . . . . .
H00E H 0.582540 0.645189 0.979490 0.059 Uiso 1 1 calc R U . . .
C00F C 0.1697(4) 0.5492(3) 0.6469(3) 0.0436(11) Uani 1 1 d . . . . .
H00F H 0.253940 0.517236 0.637514 0.052 Uiso 1 1 calc R U . . .
N00G N 0.8674(5) 0.6997(4) 0.8005(4) 0.0902(17) Uani 1 1 d . . . . .
H00G H 0.918262 0.663400 0.770665 0.108 Uiso 1 1 calc R U . . .
C00H C 0.4550(4) 0.6454(4) 0.5166(3) 0.0531(12) Uani 1 1 d . . . . .
H00H H 0.413254 0.607679 0.495444 0.064 Uiso 1 1 calc R U . . .
C00I C 0.3998(5) 0.6178(4) 0.8855(4) 0.0612(14) Uani 1 1 d . . . . .
H00I H 0.451606 0.648449 0.832577 0.073 Uiso 1 1 calc R U . . .
C00J C 0.2676(5) 0.7733(3) 0.6757(3) 0.0537(12) Uani 1 1 d . . . . .
H00J H 0.198759 0.794579 0.712329 0.064 Uiso 1 1 calc R U . . .
C00K C 0.3712(4) 0.5905(3) 1.1281(3) 0.0528(12) Uani 1 1 d . . . . .
C00L C 0.4681(4) 0.6493(3) 1.0982(3) 0.0502(12) Uani 1 1 d . . . . .
C00M C -0.0681(5) 0.9076(3) 0.4231(4) 0.0550(13) Uani 1 1 d . . . . .
C00N C 0.3325(4) 0.5785(3) 1.0483(3) 0.0523(12) Uani 1 1 d . . . . .
C00O C 0.4607(5) 0.7551(4) 0.6072(3) 0.0521(12) Uani 1 1 d . . . . .
C00P C -0.0680(5) 0.8769(3) 0.5842(4) 0.0603(14) Uani 1 1 d . . . . .
H00P H -0.030270 0.848407 0.636274 0.072 Uiso 1 1 calc R U . . .
C00Q C 0.6939(4) 0.7837(3) 0.8480(3) 0.0541(13) Uani 1 1 d . . . . .
C00R C 0.1055(4) 0.5021(4) 0.7427(3) 0.0540(12) Uani 1 1 d . . . . .
H00R H 0.122624 0.529916 0.788860 0.065 Uiso 1 1 calc R U . . .
C00S C 0.0145(5) 0.8878(3) 0.3438(4) 0.0570(13) Uani 1 1 d . . . . .
C00T C 0.1191(5) 0.8271(3) 0.3739(3) 0.0522(12) Uani 1 1 d . . . . .
C00U C 0.5326(4) 0.9411(3) 0.8327(3) 0.0535(12) Uani 1 1 d . . . . .
H00U H 0.596207 0.974505 0.842626 0.064 Uiso 1 1 calc R U . . .
C00V C 0.5252(5) 0.6674(4) 1.1606(4) 0.0663(15) Uani 1 1 d . . . . .
H00V H 0.588873 0.707857 1.140393 0.080 Uiso 1 1 calc R U . . .
C00W C 0.5633(4) 0.8239(3) 0.8588(3) 0.0516(12) Uani 1 1 d . . . . .
H00W H 0.523582 0.798570 0.821115 0.062 Uiso 1 1 calc R U . . .
C00X C -0.0057(4) 0.4706(4) 0.6602(3) 0.0538(12) Uani 1 1 d . . . . .
H00X H -0.081615 0.472875 0.637822 0.065 Uiso 1 1 calc R U . . .
C00Y C 0.7860(5) 0.7944(4) 0.8953(4) 0.0595(14) Uani 1 1 d . . . . .
C00Z C 0.4098(5) 0.9583(4) 0.8943(3) 0.0589(14) Uani 1 1 d . . . . .
H00Z H 0.414130 1.002767 0.931232 0.071 Uiso 1 1 calc R U . . .
C010 C 0.4986(5) 0.9893(4) 0.7375(4) 0.0634(14) Uani 1 1 d . . . . .
H010 H 0.555181 0.965584 0.689717 0.076 Uiso 1 1 calc R U . . .
C011 C 0.3824(4) 0.8511(4) 0.9546(3) 0.0617(14) Uani 1 1 d . . . . .
H01G H 0.345988 0.851309 1.016740 0.074 Uiso 1 1 calc R U . . .
H01H H 0.328051 0.824589 0.929109 0.074 Uiso 1 1 calc R U . . .
C012 C 0.7484(6) 0.7253(4) 0.7937(4) 0.0730(16) Uani 1 1 d . . . . .
H012 H 0.709062 0.705207 0.756253 0.088 Uiso 1 1 calc R U . . .
C013 C -0.1813(5) 0.9640(4) 0.4284(5) 0.0722(16) Uani 1 1 d . . . . .
H013 H -0.219164 0.992789 0.376453 0.087 Uiso 1 1 calc R U . . .
C014 C 0.1277(5) 0.3844(4) 0.7689(4) 0.0694(15) Uani 1 1 d . . . . .
H01A H 0.102345 0.352933 0.834180 0.083 Uiso 1 1 calc R U . . .
H01B H 0.212490 0.360375 0.751945 0.083 Uiso 1 1 calc R U . . .
C015 C 0.5776(5) 0.6502(4) 0.4871(4) 0.0687(15) Uani 1 1 d . . . . .
H015 H 0.618696 0.614509 0.446361 0.082 Uiso 1 1 calc R U . . .
C016 C 0.2122(5) 0.7960(4) 0.3136(4) 0.0684(15) Uani 1 1 d . . . . .
H016 H 0.280546 0.753967 0.334755 0.082 Uiso 1 1 calc R U . . .
C017 C 0.3330(5) 0.5483(4) 1.2213(4) 0.0693(15) Uani 1 1 d . . . . .
H017 H 0.268221 0.509108 1.241858 0.083 Uiso 1 1 calc R U . . .
C018 C 0.3277(5) 1.0097(4) 0.8225(4) 0.0653(15) Uani 1 1 d . . . . .
H018 H 0.241586 1.001601 0.846048 0.078 Uiso 1 1 calc R U . . .
C019 C 0.5841(5) 0.7606(4) 0.5770(4) 0.0740(17) Uani 1 1 d . . . . .
H019 H 0.626654 0.799118 0.596767 0.089 Uiso 1 1 calc R U . . .
C01A C 0.2425(5) 0.5255(4) 1.0423(4) 0.0680(15) Uani 1 1 d . . . . .
H01I H 0.189141 0.495654 1.094577 0.082 Uiso 1 1 calc R U . . .
C01B C -0.1812(5) 0.9351(4) 0.5896(5) 0.0745(17) Uani 1 1 d . . . . .
H01C H -0.219254 0.945874 0.645222 0.089 Uiso 1 1 calc R U . . .
C01C C -0.2373(5) 0.9771(4) 0.5119(6) 0.0821(19) Uani 1 1 d . . . . .
H01D H -0.313850 1.014670 0.516234 0.099 Uiso 1 1 calc R U . . .
C01D C 0.3121(6) 0.5629(4) 0.8809(4) 0.0728(16) Uani 1 1 d . . . . .
H01J H 0.305920 0.556039 0.824405 0.087 Uiso 1 1 calc R U . . .
C01E C 0.4868(6) 0.6249(5) 1.2539(4) 0.0794(17) Uani 1 1 d . . . . .
H01M H 0.524777 0.636569 1.296875 0.095 Uiso 1 1 calc R U . . .
C01F C 0.0458(5) 0.3631(4) 0.7104(4) 0.0724(16) Uani 1 1 d . . . . .
H01E H 0.092666 0.327696 0.667634 0.087 Uiso 1 1 calc R U . . .
H01F H -0.018214 0.322855 0.748927 0.087 Uiso 1 1 calc R U . . .
C01G C 0.2336(5) 0.5179(4) 0.9578(5) 0.0773(17) Uani 1 1 d . . . . .
H01N H 0.174181 0.482218 0.952685 0.093 Uiso 1 1 calc R U . . .
C01H C 0.8944(5) 0.7402(5) 0.8619(5) 0.0759(18) Uani 1 1 d . . . . .
C01I C 0.7893(5) 0.8421(5) 0.9605(4) 0.0781(17) Uani 1 1 d . . . . .
H01Q H 0.719234 0.878482 0.982973 0.094 Uiso 1 1 calc R U . . .
C01J C 0.4758(6) 1.1068(4) 0.7151(4) 0.0841(19) Uani 1 1 d . . . . .
H01R H 0.536724 1.133347 0.734318 0.101 Uiso 1 1 calc R U . . .
H01S H 0.473898 1.139972 0.649920 0.101 Uiso 1 1 calc R U . . .
C01K C 0.0080(6) 0.9209(4) 0.2505(4) 0.0826(18) Uani 1 1 d . . . . .
H01K H -0.059751 0.963241 0.228594 0.099 Uiso 1 1 calc R U . . .
C01L C 0.6409(5) 0.7069(5) 0.5166(4) 0.0807(18) Uani 1 1 d . . . . .
H01L H 0.723851 0.708750 0.495212 0.097 Uiso 1 1 calc R U . . .
C01M C 0.3503(6) 1.1200(4) 0.7728(5) 0.0854(19) Uani 1 1 d . . . . .
H01T H 0.351728 1.157066 0.815769 0.103 Uiso 1 1 calc R U . . .
H01U H 0.289039 1.155548 0.733994 0.103 Uiso 1 1 calc R U . . .
C01N C 0.3925(6) 0.5652(5) 1.2830(4) 0.0833(18) Uani 1 1 d . . . . .
H01V H 0.368550 0.535737 1.345788 0.100 Uiso 1 1 calc R U . . .
C01O C 0.2033(7) 0.8278(5) 0.2212(4) 0.0875(19) Uani 1 1 d . . . . .
H01O H 0.265745 0.806650 0.179665 0.105 Uiso 1 1 calc R U . . .
C01P C 0.1038(8) 0.8900(5) 0.1904(4) 0.097(2) Uani 1 1 d . . . . .
H01P H 0.099988 0.912239 0.127644 0.116 Uiso 1 1 calc R U . . .
C01Q C 1.0013(6) 0.7340(6) 0.8929(6) 0.110(3) Uani 1 1 d . . . . .
H01W H 1.071664 0.698092 0.870299 0.132 Uiso 1 1 calc R U . . .
C01R C 0.8968(7) 0.8353(6) 0.9917(5) 0.107(2) Uani 1 1 d . . . . .
H01X H 0.898979 0.866844 1.035844 0.128 Uiso 1 1 calc R U . . .
C01S C 1.0041(7) 0.7810(7) 0.9576(7) 0.123(3) Uani 1 1 d . . . . .
H01Y H 1.076458 0.777189 0.979014 0.148 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 C00R 1.442(5) . ?
O001 C00X 1.453(5) . ?
O002 C010 1.436(6) . ?
O002 C018 1.442(6) . ?
N003 C007 1.458(5) . ?
N003 C00B 1.461(5) . ?
N003 C00C 1.462(5) . ?
N004 H004 0.8600 . ?
N004 C00J 1.361(6) . ?
N004 C00O 1.374(6) . ?
N005 C00E 1.472(5) . ?
N005 C00W 1.456(6) . ?
N005 C011 1.462(6) . ?
C006 C007 1.497(6) . ?
C006 C008 1.438(6) . ?
C006 C00J 1.357(6) . ?
C007 H007 0.9800 . ?
C007 C00F 1.530(6) . ?
C008 C00H 1.397(6) . ?
C008 C00O 1.399(6) . ?
C009 H009 0.9800 . ?
C009 C00B 1.525(6) . ?
C009 C00F 1.557(6) . ?
C009 C00X 1.513(6) . ?
C00A C00E 1.526(6) . ?
C00A C00I 1.376(6) . ?
C00A C00N 1.399(6) . ?
C00B H00A 0.9700 . ?
C00B H00B 0.9700 . ?
C00C H00C 0.9800 . ?
C00C C00D 1.520(6) . ?
C00C C00T 1.509(6) . ?
C00D C00M 1.405(6) . ?
C00D C00P 1.371(7) . ?
C00E H00E 0.9800 . ?
C00E C00L 1.509(6) . ?
C00F H00F 0.9800 . ?
C00F C00R 1.505(6) . ?
N00G H00G 0.8600 . ?
N00G C012 1.345(7) . ?
N00G C01H 1.358(8) . ?
C00H H00H 0.9300 . ?
C00H C015 1.373(7) . ?
C00I H00I 0.9300 . ?
C00I C01D 1.375(7) . ?
C00J H00J 0.9300 . ?
C00K C00L 1.392(6) . ?
C00K C00N 1.461(7) . ?
C00K C017 1.382(6) . ?
C00L C00V 1.373(7) . ?
C00M C00S 1.458(7) . ?
C00M C013 1.379(7) . ?
C00N C01A 1.386(7) . ?
C00O C019 1.385(7) . ?
C00P H00P 0.9300 . ?
C00P C01B 1.390(7) . ?
C00Q C00W 1.479(6) . ?
C00Q C00Y 1.441(7) . ?
C00Q C012 1.343(7) . ?
C00R H00R 0.9800 . ?
C00R C014 1.535(6) . ?
C00S C00T 1.394(6) . ?
C00S C01K 1.384(7) . ?
C00T C016 1.368(7) . ?
C00U H00U 0.9800 . ?
C00U C00W 1.535(6) . ?
C00U C00Z 1.547(7) . ?
C00U C010 1.510(7) . ?
C00V H00V 0.9300 . ?
C00V C01E 1.385(7) . ?
C00W H00W 0.9800 . ?
C00X H00X 0.9800 . ?
C00X C01F 1.513(7) . ?
C00Y C01H 1.416(7) . ?
C00Y C01I 1.386(8) . ?
C00Z H00Z 0.9800 . ?
C00Z C011 1.523(7) . ?
C00Z C018 1.512(7) . ?
C010 H010 0.9800 . ?
C010 C01J 1.536(7) . ?
C011 H01G 0.9700 . ?
C011 H01H 0.9700 . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C013 C01C 1.376(8) . ?
C014 H01A 0.9700 . ?
C014 H01B 0.9700 . ?
C014 C01F 1.541(7) . ?
C015 H015 0.9300 . ?
C015 C01L 1.378(8) . ?
C016 H016 0.9300 . ?
C016 C01O 1.378(7) . ?
C017 H017 0.9300 . ?
C017 C01N 1.374(8) . ?
C018 H018 0.9800 . ?
C018 C01M 1.512(7) . ?
C019 H019 0.9300 . ?
C019 C01L 1.375(8) . ?
C01A H01I 0.9300 . ?
C01A C01G 1.376(8) . ?
C01B H01C 0.9300 . ?
C01B C01C 1.386(8) . ?
C01C H01D 0.9300 . ?
C01D H01J 0.9300 . ?
C01D C01G 1.372(8) . ?
C01E H01M 0.9300 . ?
C01E C01N 1.375(8) . ?
C01F H01E 0.9700 . ?
C01F H01F 0.9700 . ?
C01G H01N 0.9300 . ?
C01H C01Q 1.367(9) . ?
C01I H01Q 0.9300 . ?
C01I C01R 1.374(8) . ?
C01J H01R 0.9700 . ?
C01J H01S 0.9700 . ?
C01J C01M 1.532(8) . ?
C01K H01K 0.9300 . ?
C01K C01P 1.383(9) . ?
C01L H01L 0.9300 . ?
C01M H01T 0.9700 . ?
C01M H01U 0.9700 . ?
C01N H01V 0.9300 . ?
C01O H01O 0.9300 . ?
C01O C01P 1.358(9) . ?
C01P H01P 0.9300 . ?
C01Q H01W 0.9300 . ?
C01Q C01S 1.371(11) . ?
C01R H01X 0.9300 . ?
C01R C01S 1.412(11) . ?
C01S H01Y 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00R O001 C00X 95.9(3) . . ?
C010 O002 C018 95.9(4) . . ?
C007 N003 C00B 104.2(3) . . ?
C007 N003 C00C 116.6(3) . . ?
C00B N003 C00C 115.6(3) . . ?
C00J N004 H004 125.3 . . ?
C00J N004 C00O 109.5(4) . . ?
C00O N004 H004 125.3 . . ?
C00W N005 C00E 115.6(3) . . ?
C00W N005 C011 105.5(3) . . ?
C011 N005 C00E 115.1(4) . . ?
C008 C006 C007 128.8(4) . . ?
C00J C006 C007 124.8(4) . . ?
C00J C006 C008 106.4(4) . . ?
N003 C007 C006 112.4(3) . . ?
N003 C007 H007 108.2 . . ?
N003 C007 C00F 103.1(3) . . ?
C006 C007 H007 108.2 . . ?
C006 C007 C00F 116.5(3) . . ?
C00F C007 H007 108.2 . . ?
C00H C008 C006 134.8(4) . . ?
C00H C008 C00O 118.1(4) . . ?
C00O C008 C006 107.1(4) . . ?
C00B C009 H009 111.9 . . ?
C00B C009 C00F 103.9(3) . . ?
C00F C009 H009 111.9 . . ?
C00X C009 H009 111.9 . . ?
C00X C009 C00B 115.5(4) . . ?
C00X C009 C00F 100.9(3) . . ?
C00I C00A C00E 130.3(5) . . ?
C00I C00A C00N 119.4(5) . . ?
C00N C00A C00E 110.2(4) . . ?
N003 C00B C009 103.8(3) . . ?
N003 C00B H00A 111.0 . . ?
N003 C00B H00B 111.0 . . ?
C009 C00B H00A 111.0 . . ?
C009 C00B H00B 111.0 . . ?
H00A C00B H00B 109.0 . . ?
N003 C00C H00C 107.7 . . ?
N003 C00C C00D 119.7(4) . . ?
N003 C00C C00T 111.2(4) . . ?
C00D C00C H00C 107.7 . . ?
C00T C00C H00C 107.7 . . ?
C00T C00C C00D 102.2(4) . . ?
C00M C00D C00C 109.7(4) . . ?
C00P C00D C00C 130.5(4) . . ?
C00P C00D C00M 119.7(5) . . ?
N005 C00E C00A 118.7(4) . . ?
N005 C00E H00E 108.0 . . ?
N005 C00E C00L 111.6(4) . . ?
C00A C00E H00E 108.0 . . ?
C00L C00E C00A 101.8(4) . . ?
C00L C00E H00E 108.0 . . ?
C007 C00F C009 104.4(3) . . ?
C007 C00F H00F 111.7 . . ?
C009 C00F H00F 111.7 . . ?
C00R C00F C007 114.9(4) . . ?
C00R C00F C009 101.8(3) . . ?
C00R C00F H00F 111.7 . . ?
C012 N00G H00G 125.4 . . ?
C012 N00G C01H 109.2(5) . . ?
C01H N00G H00G 125.4 . . ?
C008 C00H H00H 120.4 . . ?
C015 C00H C008 119.1(5) . . ?
C015 C00H H00H 120.4 . . ?
C00A C00I H00I 120.4 . . ?
C01D C00I C00A 119.3(5) . . ?
C01D C00I H00I 120.4 . . ?
N004 C00J H00J 125.0 . . ?
C006 C00J N004 109.9(4) . . ?
C006 C00J H00J 125.0 . . ?
C00L C00K C00N 109.2(4) . . ?
C017 C00K C00L 120.0(5) . . ?
C017 C00K C00N 130.6(5) . . ?
C00K C00L C00E 110.5(4) . . ?
C00V C00L C00E 128.8(5) . . ?
C00V C00L C00K 120.6(5) . . ?
C00D C00M C00S 108.8(4) . . ?
C013 C00M C00D 120.7(5) . . ?
C013 C00M C00S 130.5(5) . . ?
C00A C00N C00K 108.2(4) . . ?
C01A C00N C00A 120.7(5) . . ?
C01A C00N C00K 131.1(5) . . ?
N004 C00O C008 107.0(4) . . ?
N004 C00O C019 130.1(5) . . ?
C019 C00O C008 122.9(5) . . ?
C00D C00P H00P 120.1 . . ?
C00D C00P C01B 119.7(5) . . ?
C01B C00P H00P 120.1 . . ?
C00Y C00Q C00W 127.9(5) . . ?
C012 C00Q C00W 125.5(5) . . ?
C012 C00Q C00Y 106.6(5) . . ?
O001 C00R C00F 101.8(3) . . ?
O001 C00R H00R 113.6 . . ?
O001 C00R C014 102.5(4) . . ?
C00F C00R H00R 113.6 . . ?
C00F C00R C014 110.5(4) . . ?
C014 C00R H00R 113.6 . . ?
C00T C00S C00M 108.7(4) . . ?
C01K C00S C00M 132.3(5) . . ?
C01K C00S C00T 118.9(5) . . ?
C00S C00T C00C 110.6(4) . . ?
C016 C00T C00C 128.2(5) . . ?
C016 C00T C00S 121.2(5) . . ?
C00W C00U H00U 112.1 . . ?
C00W C00U C00Z 104.4(4) . . ?
C00Z C00U H00U 112.1 . . ?
C010 C00U H00U 112.1 . . ?
C010 C00U C00W 113.8(4) . . ?
C010 C00U C00Z 101.6(4) . . ?
C00L C00V H00V 120.4 . . ?
C00L C00V C01E 119.2(5) . . ?
C01E C00V H00V 120.4 . . ?
N005 C00W C00Q 112.9(4) . . ?
N005 C00W C00U 102.6(4) . . ?
N005 C00W H00W 108.1 . . ?
C00Q C00W C00U 116.7(4) . . ?
C00Q C00W H00W 108.1 . . ?
C00U C00W H00W 108.1 . . ?
O001 C00X C009 101.9(3) . . ?
O001 C00X H00X 113.5 . . ?
O001 C00X C01F 102.1(4) . . ?
C009 C00X H00X 113.5 . . ?
C009 C00X C01F 111.2(4) . . ?
C01F C00X H00X 113.5 . . ?
C01H C00Y C00Q 105.5(5) . . ?
C01I C00Y C00Q 135.6(5) . . ?
C01I C00Y C01H 118.9(6) . . ?
C00U C00Z H00Z 111.8 . . ?
C011 C00Z C00U 104.9(4) . . ?
C011 C00Z H00Z 111.8 . . ?
C018 C00Z C00U 100.9(4) . . ?
C018 C00Z H00Z 111.8 . . ?
C018 C00Z C011 114.8(4) . . ?
O002 C010 C00U 101.4(4) . . ?
O002 C010 H010 113.7 . . ?
O002 C010 C01J 102.7(4) . . ?
C00U C010 H010 113.7 . . ?
C00U C010 C01J 110.4(4) . . ?
C01J C010 H010 113.7 . . ?
N005 C011 C00Z 103.5(4) . . ?
N005 C011 H01G 111.1 . . ?
N005 C011 H01H 111.1 . . ?
C00Z C011 H01G 111.1 . . ?
C00Z C011 H01H 111.1 . . ?
H01G C011 H01H 109.0 . . ?
N00G C012 H012 124.5 . . ?
C00Q C012 N00G 111.0(6) . . ?
C00Q C012 H012 124.5 . . ?
C00M C013 H013 120.5 . . ?
C01C C013 C00M 118.9(6) . . ?
C01C C013 H013 120.5 . . ?
C00R C014 H01A 111.6 . . ?
C00R C014 H01B 111.6 . . ?
C00R C014 C01F 101.0(4) . . ?
H01A C014 H01B 109.4 . . ?
C01F C014 H01A 111.6 . . ?
C01F C014 H01B 111.6 . . ?
C00H C015 H015 119.3 . . ?
C00H C015 C01L 121.4(6) . . ?
C01L C015 H015 119.3 . . ?
C00T C016 H016 120.4 . . ?
C00T C016 C01O 119.2(6) . . ?
C01O C016 H016 120.4 . . ?
C00K C017 H017 120.6 . . ?
C01N C017 C00K 118.8(5) . . ?
C01N C017 H017 120.6 . . ?
O002 C018 C00Z 102.4(4) . . ?
O002 C018 H018 113.3 . . ?
O002 C018 C01M 101.5(5) . . ?
C00Z C018 H018 113.3 . . ?
C00Z C018 C01M 111.9(5) . . ?
C01M C018 H018 113.3 . . ?
C00O C019 H019 121.4 . . ?
C01L C019 C00O 117.2(5) . . ?
C01L C019 H019 121.4 . . ?
C00N C01A H01I 120.6 . . ?
C01G C01A C00N 118.8(5) . . ?
C01G C01A H01I 120.6 . . ?
C00P C01B H01C 120.0 . . ?
C01C C01B C00P 119.9(6) . . ?
C01C C01B H01C 120.0 . . ?
C013 C01C C01B 121.0(6) . . ?
C013 C01C H01D 119.5 . . ?
C01B C01C H01D 119.5 . . ?
C00I C01D H01J 119.3 . . ?
C01G C01D C00I 121.5(5) . . ?
C01G C01D H01J 119.3 . . ?
C00V C01E H01M 120.1 . . ?
C01N C01E C00V 119.9(6) . . ?
C01N C01E H01M 120.1 . . ?
C00X C01F C014 102.0(4) . . ?
C00X C01F H01E 111.4 . . ?
C00X C01F H01F 111.4 . . ?
C014 C01F H01E 111.4 . . ?
C014 C01F H01F 111.4 . . ?
H01E C01F H01F 109.2 . . ?
C01A C01G H01N 119.9 . . ?
C01D C01G C01A 120.3(6) . . ?
C01D C01G H01N 119.9 . . ?
N00G C01H C00Y 107.7(6) . . ?
N00G C01H C01Q 131.0(7) . . ?
C01Q C01H C00Y 121.3(7) . . ?
C00Y C01I H01Q 120.2 . . ?
C01R C01I C00Y 119.6(6) . . ?
C01R C01I H01Q 120.2 . . ?
C010 C01J H01R 111.6 . . ?
C010 C01J H01S 111.6 . . ?
H01R C01J H01S 109.4 . . ?
C01M C01J C010 100.9(4) . . ?
C01M C01J H01R 111.6 . . ?
C01M C01J H01S 111.6 . . ?
C00S C01K H01K 120.5 . . ?
C01P C01K C00S 119.0(6) . . ?
C01P C01K H01K 120.5 . . ?
C015 C01L H01L 119.3 . . ?
C019 C01L C015 121.3(5) . . ?
C019 C01L H01L 119.3 . . ?
C018 C01M C01J 101.9(4) . . ?
C018 C01M H01T 111.4 . . ?
C018 C01M H01U 111.4 . . ?
C01J C01M H01T 111.4 . . ?
C01J C01M H01U 111.4 . . ?
H01T C01M H01U 109.2 . . ?
C017 C01N C01E 121.4(5) . . ?
C017 C01N H01V 119.3 . . ?
C01E C01N H01V 119.3 . . ?
C016 C01O H01O 119.9 . . ?
C01P C01O C016 120.3(6) . . ?
C01P C01O H01O 119.9 . . ?
C01K C01P H01P 119.3 . . ?
C01O C01P C01K 121.3(6) . . ?
C01O C01P H01P 119.3 . . ?
C01H C01Q H01W 120.2 . . ?
C01H C01Q C01S 119.6(7) . . ?
C01S C01Q H01W 120.2 . . ?
C01I C01R H01X 119.6 . . ?
C01I C01R C01S 120.7(8) . . ?
C01S C01R H01X 119.6 . . ?
C01Q C01S C01R 119.9(7) . . ?
C01Q C01S H01Y 120.1 . . ?
C01R C01S H01Y 120.1 . . ?

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 C00R C014 C01F 34.0(5) . . . . ?
O001 C00X C01F C014 -35.8(5) . . . . ?
O002 C010 C01J C01M 31.9(5) . . . . ?
O002 C018 C01M C01J -38.3(5) . . . . ?
N003 C007 C00F C009 -26.7(4) . . . . ?
N003 C007 C00F C00R -137.2(4) . . . . ?
N003 C00C C00D C00M -122.4(4) . . . . ?
N003 C00C C00D C00P 61.8(6) . . . . ?
N003 C00C C00T C00S 129.2(4) . . . . ?
N003 C00C C00T C016 -51.8(6) . . . . ?
N004 C00O C019 C01L -179.7(5) . . . . ?
N005 C00E C00L C00K 126.7(4) . . . . ?
N005 C00E C00L C00V -57.8(6) . . . . ?
C006 C007 C00F C009 -150.2(4) . . . . ?
C006 C007 C00F C00R 99.2(5) . . . . ?
C006 C008 C00H C015 179.8(5) . . . . ?
C006 C008 C00O N004 0.0(5) . . . . ?
C006 C008 C00O C019 -179.7(4) . . . . ?
C007 N003 C00B C009 -44.2(4) . . . . ?
C007 N003 C00C C00D -75.0(5) . . . . ?
C007 N003 C00C C00T 166.1(4) . . . . ?
C007 C006 C008 C00H 0.9(8) . . . . ?
C007 C006 C008 C00O 179.8(4) . . . . ?
C007 C006 C00J N004 -179.7(4) . . . . ?
C007 C00F C00R O001 76.2(4) . . . . ?
C007 C00F C00R C014 -175.5(4) . . . . ?
C008 C006 C007 N003 -58.2(5) . . . . ?
C008 C006 C007 C00F 60.4(6) . . . . ?
C008 C006 C00J N004 0.1(5) . . . . ?
C008 C00H C015 C01L -0.9(8) . . . . ?
C008 C00O C019 C01L -0.1(8) . . . . ?
C009 C00F C00R O001 -35.9(4) . . . . ?
C009 C00F C00R C014 72.4(4) . . . . ?
C009 C00X C01F C014 72.3(5) . . . . ?
C00A C00E C00L C00K -1.0(5) . . . . ?
C00A C00E C00L C00V 174.5(5) . . . . ?
C00A C00I C01D C01G 0.8(8) . . . . ?
C00A C00N C01A C01G 2.4(7) . . . . ?
C00B N003 C007 C006 170.5(3) . . . . ?
C00B N003 C007 C00F 44.3(4) . . . . ?
C00B N003 C00C C00D 48.0(5) . . . . ?
C00B N003 C00C C00T -70.8(5) . . . . ?
C00B C009 C00F C007 0.5(4) . . . . ?
C00B C009 C00F C00R 120.4(4) . . . . ?
C00B C009 C00X O001 -76.4(4) . . . . ?
C00B C009 C00X C01F 175.4(4) . . . . ?
C00C N003 C007 C006 -60.7(5) . . . . ?
C00C N003 C007 C00F 173.1(3) . . . . ?
C00C N003 C00B C009 -173.6(4) . . . . ?
C00C C00D C00M C00S -1.8(5) . . . . ?
C00C C00D C00M C013 -179.4(4) . . . . ?
C00C C00D C00P C01B 177.4(4) . . . . ?
C00C C00T C016 C01O -177.2(5) . . . . ?
C00D C00C C00T C00S 0.3(5) . . . . ?
C00D C00C C00T C016 179.3(5) . . . . ?
C00D C00M C00S C00T 1.9(5) . . . . ?
C00D C00M C00S C01K -175.0(5) . . . . ?
C00D C00M C013 C01C 1.8(7) . . . . ?
C00D C00P C01B C01C 0.2(7) . . . . ?
C00E N005 C00W C00Q -61.7(5) . . . . ?
C00E N005 C00W C00U 171.9(4) . . . . ?
C00E N005 C011 C00Z -170.4(4) . . . . ?
C00E C00A C00I C01D 177.4(5) . . . . ?
C00E C00A C00N C00K -3.2(5) . . . . ?
C00E C00A C00N C01A -179.7(4) . . . . ?
C00E C00L C00V C01E -173.8(5) . . . . ?
C00F C009 C00B N003 25.8(4) . . . . ?
C00F C009 C00X O001 34.8(4) . . . . ?
C00F C009 C00X C01F -73.4(4) . . . . ?
C00F C00R C014 C01F -73.8(5) . . . . ?
N00G C01H C01Q C01S -178.7(7) . . . . ?
C00H C008 C00O N004 179.1(4) . . . . ?
C00H C008 C00O C019 -0.6(7) . . . . ?
C00H C015 C01L C019 0.2(9) . . . . ?
C00I C00A C00E N005 63.0(7) . . . . ?
C00I C00A C00E C00L -174.0(5) . . . . ?
C00I C00A C00N C00K 173.8(4) . . . . ?
C00I C00A C00N C01A -2.7(7) . . . . ?
C00I C01D C01G C01A -1.1(8) . . . . ?
C00J N004 C00O C008 0.1(5) . . . . ?
C00J N004 C00O C019 179.7(5) . . . . ?
C00J C006 C007 N003 121.6(4) . . . . ?
C00J C006 C007 C00F -119.8(5) . . . . ?
C00J C006 C008 C00H -178.9(5) . . . . ?
C00J C006 C008 C00O -0.1(5) . . . . ?
C00K C00L C00V C01E 1.2(7) . . . . ?
C00K C00N C01A C01G -173.2(5) . . . . ?
C00K C017 C01N C01E 1.5(9) . . . . ?
C00L C00K C00N C00A 2.5(5) . . . . ?
C00L C00K C00N C01A 178.5(5) . . . . ?
C00L C00K C017 C01N -0.2(8) . . . . ?
C00L C00V C01E C01N 0.0(8) . . . . ?
C00M C00D C00P C01B 2.0(7) . . . . ?
C00M C00S C00T C00C -1.3(5) . . . . ?
C00M C00S C00T C016 179.5(4) . . . . ?
C00M C00S C01K C01P 178.7(5) . . . . ?
C00M C013 C01C C01B 0.4(8) . . . . ?
C00N C00A C00E N005 -120.4(4) . . . . ?
C00N C00A C00E C00L 2.6(5) . . . . ?
C00N C00A C00I C01D 1.1(7) . . . . ?
C00N C00K C00L C00E -0.8(5) . . . . ?
C00N C00K C00L C00V -176.7(4) . . . . ?
C00N C00K C017 C01N 174.3(5) . . . . ?
C00N C01A C01G C01D -0.5(8) . . . . ?
C00O N004 C00J C006 -0.1(5) . . . . ?
C00O C008 C00H C015 1.1(6) . . . . ?
C00O C019 C01L C015 0.3(8) . . . . ?
C00P C00D C00M C00S 174.6(4) . . . . ?
C00P C00D C00M C013 -3.1(7) . . . . ?
C00P C01B C01C C013 -1.5(8) . . . . ?
C00Q C00Y C01H N00G -0.7(6) . . . . ?
C00Q C00Y C01H C01Q -179.7(5) . . . . ?
C00Q C00Y C01I C01R 179.3(6) . . . . ?
C00R O001 C00X C009 -57.8(4) . . . . ?
C00R O001 C00X C01F 57.3(4) . . . . ?
C00R C014 C01F C00X 1.2(5) . . . . ?
C00S C00M C013 C01C -175.2(5) . . . . ?
C00S C00T C016 C01O 1.8(8) . . . . ?
C00S C01K C01P C01O 0.2(10) . . . . ?
C00T C00C C00D C00M 0.9(5) . . . . ?
C00T C00C C00D C00P -174.9(5) . . . . ?
C00T C00S C01K C01P 2.1(8) . . . . ?
C00T C016 C01O C01P 0.6(9) . . . . ?
C00U C00Z C011 N005 22.6(5) . . . . ?
C00U C00Z C018 O002 33.6(5) . . . . ?
C00U C00Z C018 C01M -74.4(5) . . . . ?
C00U C010 C01J C01M -75.6(5) . . . . ?
C00V C01E C01N C017 -1.4(9) . . . . ?
C00W N005 C00E C00A -77.9(5) . . . . ?
C00W N005 C00E C00L 164.1(4) . . . . ?
C00W N005 C011 C00Z -41.8(5) . . . . ?
C00W C00Q C00Y C01H 178.6(4) . . . . ?
C00W C00Q C00Y C01I -1.2(9) . . . . ?
C00W C00Q C012 N00G -178.8(4) . . . . ?
C00W C00U C00Z C011 3.1(5) . . . . ?
C00W C00U C00Z C018 -116.5(4) . . . . ?
C00W C00U C010 O002 74.5(5) . . . . ?
C00W C00U C010 C01J -177.1(4) . . . . ?
C00X O001 C00R C00F 58.0(4) . . . . ?
C00X O001 C00R C014 -56.4(4) . . . . ?
C00X C009 C00B N003 135.2(4) . . . . ?
C00X C009 C00F C007 -119.4(4) . . . . ?
C00X C009 C00F C00R 0.5(4) . . . . ?
C00Y C00Q C00W N005 -55.6(6) . . . . ?
C00Y C00Q C00W C00U 62.9(6) . . . . ?
C00Y C00Q C012 N00G -1.3(6) . . . . ?
C00Y C01H C01Q C01S 0.0(10) . . . . ?
C00Y C01I C01R C01S 0.5(10) . . . . ?
C00Z C00U C00W N005 -27.6(5) . . . . ?
C00Z C00U C00W C00Q -151.5(4) . . . . ?
C00Z C00U C010 O002 -37.1(4) . . . . ?
C00Z C00U C010 C01J 71.3(5) . . . . ?
C00Z C018 C01M C01J 70.3(6) . . . . ?
C010 O002 C018 C00Z -57.3(4) . . . . ?
C010 O002 C018 C01M 58.4(4) . . . . ?
C010 C00U C00W N005 -137.5(4) . . . . ?
C010 C00U C00W C00Q 98.6(5) . . . . ?
C010 C00U C00Z C011 121.6(4) . . . . ?
C010 C00U C00Z C018 2.0(5) . . . . ?
C010 C01J C01M C018 3.9(6) . . . . ?
C011 N005 C00E C00A 45.5(6) . . . . ?
C011 N005 C00E C00L -72.5(5) . . . . ?
C011 N005 C00W C00Q 169.9(4) . . . . ?
C011 N005 C00W C00U 43.5(5) . . . . ?
C011 C00Z C018 O002 -78.7(5) . . . . ?
C011 C00Z C018 C01M 173.4(5) . . . . ?
C012 N00G C01H C00Y -0.1(6) . . . . ?
C012 N00G C01H C01Q 178.7(6) . . . . ?
C012 C00Q C00W N005 121.3(5) . . . . ?
C012 C00Q C00W C00U -120.2(5) . . . . ?
C012 C00Q C00Y C01H 1.2(5) . . . . ?
C012 C00Q C00Y C01I -178.6(6) . . . . ?
C013 C00M C00S C00T 179.3(5) . . . . ?
C013 C00M C00S C01K 2.4(9) . . . . ?
C016 C01O C01P C01K -1.6(10) . . . . ?
C017 C00K C00L C00E 174.8(4) . . . . ?
C017 C00K C00L C00V -1.1(7) . . . . ?
C017 C00K C00N C00A -172.5(5) . . . . ?
C017 C00K C00N C01A 3.5(9) . . . . ?
C018 O002 C010 C00U 58.3(4) . . . . ?
C018 O002 C010 C01J -55.9(4) . . . . ?
C018 C00Z C011 N005 132.4(4) . . . . ?
C01H N00G C012 C00Q 0.9(6) . . . . ?
C01H C00Y C01I C01R -0.4(8) . . . . ?
C01H C01Q C01S C01R 0.1(12) . . . . ?
C01I C00Y C01H N00G 179.1(5) . . . . ?
C01I C00Y C01H C01Q 0.2(8) . . . . ?
C01I C01R C01S C01Q -0.3(12) . . . . ?
C01K C00S C00T C00C 176.0(4) . . . . ?
C01K C00S C00T C016 -3.1(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.500 16.4 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_k_a
_database_code_depnum_ccdc_archive 'CCDC 2420325'
loop_
_audit_author_name
_audit_author_address
'S saha'
;IIT guwahati
India
;
_audit_update_record             
;
2025-01-29 deposited with the CCDC.	2025-11-24 downloaded from the CCDC.
;
_audit_creation_date             2025-01-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H26 N2 O2'
_chemical_formula_sum            'C28 H26 N2 O2'
_chemical_formula_weight         422.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.1088(3)
_cell_length_b                   10.6818(4)
_cell_length_c                   23.1277(9)
_cell_angle_alpha                90
_cell_angle_beta                 95.5270(10)
_cell_angle_gamma                90
_cell_volume                     2239.83(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9760
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      25.66
_cell_measurement_theta_min      2.65
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1484 before and 0.0674 after correction.
The Ratio of minimum to maximum transmission is 0.8544.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            49815
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.990
_diffrn_reflns_theta_max         24.990
_diffrn_reflns_theta_min         1.769
_diffrn_ambient_temperature      299.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_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                3359
_reflns_number_total             3919
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.142
_refine_diff_density_min         -0.134
_refine_diff_density_rms         0.026
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3919
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.095
_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)+(0.0364P)²+0.5928P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.1016
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C16(H16), C7(H7), C4(H4)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6a,H6b), C5(H5a,H5b), C2(H2a,H2b)
2.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C15(H15), C10(H10), C27(H27), C18(H18), C21(H21), C11(H11), C13(H13),
 C20(H20), C19(H19), C26(H26), C24(H24), C12(H12), C25(H25)
2.d Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c)
;
_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
O2 O 0.84419(11) 0.16644(9) 0.66344(5) 0.0530(3) Uani 1 1 d . . . . .
N1 N 0.63993(12) 0.34668(9) 0.63093(5) 0.0380(3) Uani 1 1 d . . . . .
O1 O 0.67730(14) 0.01463(10) 0.64797(6) 0.0783(4) Uani 1 1 d . . . . .
N2 N 0.76732(15) 0.75823(11) 0.66819(6) 0.0566(3) Uani 1 1 d . . . . .
H2 H 0.762088 0.838612 0.667796 0.068 Uiso 1 1 calc R U . . .
C16 C 0.60763(14) 0.37416(12) 0.56879(6) 0.0392(3) Uani 1 1 d . . . . .
H16 H 0.651012 0.455161 0.560111 0.047 Uiso 1 1 calc R U . . .
C7 C 0.60096(15) 0.44405(12) 0.67186(6) 0.0416(3) Uani 1 1 d . . . . .
H7 H 0.497902 0.468640 0.662101 0.050 Uiso 1 1 calc R U . . .
C28 C 0.67142(16) 0.27322(13) 0.53242(6) 0.0444(3) Uani 1 1 d . . . . .
C8 C 0.69684(16) 0.55704(12) 0.66981(6) 0.0416(3) Uani 1 1 d . . . . .
C17 C 0.44562(15) 0.37275(13) 0.54505(6) 0.0441(3) Uani 1 1 d . . . . .
C4 C 0.58981(16) 0.22456(12) 0.64996(6) 0.0442(3) Uani 1 1 d . . . . .
H4 H 0.504467 0.197292 0.623975 0.053 Uiso 1 1 calc R U . . .
C9 C 0.85454(16) 0.56185(12) 0.67219(6) 0.0430(3) Uani 1 1 d . . . . .
C6 C 0.61368(18) 0.37186(14) 0.72904(6) 0.0527(4) Uani 1 1 d . . . . .
H6A H 0.715942 0.360577 0.744087 0.063 Uiso 1 1 calc R U . . .
H6B H 0.561239 0.413880 0.758028 0.063 Uiso 1 1 calc R U . . .
C15 C 0.65005(18) 0.67807(13) 0.66663(6) 0.0496(4) Uani 1 1 d . . . . .
H15 H 0.551742 0.702839 0.663796 0.060 Uiso 1 1 calc R U . . .
C10 C 0.96600(17) 0.47137(14) 0.67489(7) 0.0529(4) Uani 1 1 d . . . . .
H10 H 0.942916 0.386676 0.676234 0.064 Uiso 1 1 calc R U . . .
C22 C 0.41957(17) 0.27658(15) 0.50453(6) 0.0508(4) Uani 1 1 d . . . . .
C23 C 0.56011(17) 0.21474(14) 0.49649(6) 0.0515(4) Uani 1 1 d . . . . .
C14 C 0.89483(17) 0.68915(13) 0.67047(6) 0.0492(4) Uani 1 1 d . . . . .
C5 C 0.54175(19) 0.24789(15) 0.71113(7) 0.0582(4) Uani 1 1 d . . . . .
H5A H 0.435225 0.253420 0.710066 0.070 Uiso 1 1 calc R U . . .
H5B H 0.576522 0.181595 0.737667 0.070 Uiso 1 1 calc R U . . .
C27 C 0.81654(18) 0.23588(15) 0.53209(7) 0.0561(4) Uani 1 1 d . . . . .
H27 H 0.891190 0.275653 0.555488 0.067 Uiso 1 1 calc R U . . .
C3 C 0.70753(17) 0.12429(13) 0.65270(6) 0.0493(4) Uani 1 1 d . . . . .
C18 C 0.33179(17) 0.45107(16) 0.55717(7) 0.0565(4) Uani 1 1 d . . . . .
H18 H 0.348731 0.516525 0.583481 0.068 Uiso 1 1 calc R U . . .
C21 C 0.2788(2) 0.25693(19) 0.47713(7) 0.0687(5) Uani 1 1 d . . . . .
H21 H 0.260925 0.192040 0.450578 0.082 Uiso 1 1 calc R U . . .
C11 C 1.11007(19) 0.50963(17) 0.67552(8) 0.0673(5) Uani 1 1 d . . . . .
H11 H 1.184773 0.449986 0.677705 0.081 Uiso 1 1 calc R U . . .
C2 C 0.96148(19) 0.07384(15) 0.66621(8) 0.0628(4) Uani 1 1 d . . . . .
H2A H 0.950902 0.021321 0.631844 0.075 Uiso 1 1 calc R U . . .
H2B H 0.956831 0.020925 0.700067 0.075 Uiso 1 1 calc R U . . .
C13 C 1.0404(2) 0.72670(16) 0.67055(8) 0.0657(5) Uani 1 1 d . . . . .
H13 H 1.065111 0.811031 0.669014 0.079 Uiso 1 1 calc R U . . .
C20 C 0.1663(2) 0.3354(2) 0.49004(8) 0.0760(6) Uani 1 1 d . . . . .
H20 H 0.071875 0.323631 0.471737 0.091 Uiso 1 1 calc R U . . .
C19 C 0.19186(19) 0.4306(2) 0.52951(8) 0.0712(5) Uani 1 1 d . . . . .
H19 H 0.114334 0.482106 0.537852 0.085 Uiso 1 1 calc R U . . .
C26 C 0.8484(2) 0.13775(18) 0.49607(9) 0.0746(5) Uani 1 1 d . . . . .
H26 H 0.945518 0.111356 0.495413 0.090 Uiso 1 1 calc R U . . .
C24 C 0.5935(2) 0.11652(17) 0.46063(8) 0.0734(5) Uani 1 1 d . . . . .
H24 H 0.519575 0.077072 0.436704 0.088 Uiso 1 1 calc R U . . .
C12 C 1.1465(2) 0.63602(18) 0.67294(9) 0.0727(5) Uani 1 1 d . . . . .
H12 H 1.244954 0.659080 0.672840 0.087 Uiso 1 1 calc R U . . .
C1 C 1.1054(2) 0.14143(18) 0.66982(9) 0.0744(5) Uani 1 1 d . . . . .
H1A H 1.110511 0.191114 0.635484 0.112 Uiso 1 1 calc R U . . .
H1B H 1.184646 0.081807 0.672956 0.112 Uiso 1 1 calc R U . . .
H1C H 1.113717 0.194862 0.703356 0.112 Uiso 1 1 calc R U . . .
C25 C 0.7379(3) 0.07878(19) 0.46122(9) 0.0853(6) Uani 1 1 d . . . . .
H25 H 0.761521 0.012470 0.437754 0.102 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 C3 1.3245(18) . ?
O2 C2 1.4528(18) . ?
N1 C16 1.4686(17) . ?
N1 C7 1.4725(16) . ?
N1 C4 1.4637(16) . ?
O1 C3 1.2059(17) . ?
N2 H2 0.8600 . ?
N2 C15 1.3667(19) . ?
N2 C14 1.373(2) . ?
C16 H16 0.9800 . ?
C16 C28 1.5173(19) . ?
C16 C17 1.5243(19) . ?
C7 H7 0.9800 . ?
C7 C8 1.4932(19) . ?
C7 C6 1.5255(19) . ?
C28 C23 1.395(2) . ?
C28 C27 1.381(2) . ?
C8 C9 1.433(2) . ?
C8 C15 1.3610(19) . ?
C17 C22 1.395(2) . ?
C17 C18 1.382(2) . ?
C4 H4 0.9800 . ?
C4 C5 1.541(2) . ?
C4 C3 1.513(2) . ?
C9 C10 1.399(2) . ?
C9 C14 1.4100(19) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.517(2) . ?
C15 H15 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.373(2) . ?
C22 C23 1.468(2) . ?
C22 C21 1.390(2) . ?
C23 C24 1.389(2) . ?
C14 C13 1.385(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C27 H27 0.9300 . ?
C27 C26 1.387(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.387(2) . ?
C21 H21 0.9300 . ?
C21 C20 1.379(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.393(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.492(2) . ?
C13 H13 0.9300 . ?
C13 C12 1.366(3) . ?
C20 H20 0.9300 . ?
C20 C19 1.371(3) . ?
C19 H19 0.9300 . ?
C26 H26 0.9300 . ?
C26 C25 1.379(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.375(3) . ?
C12 H12 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C25 H25 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 O2 C2 116.79(12) . . ?
C16 N1 C7 116.73(10) . . ?
C4 N1 C16 115.69(10) . . ?
C4 N1 C7 109.55(10) . . ?
C15 N2 H2 125.7 . . ?
C15 N2 C14 108.69(12) . . ?
C14 N2 H2 125.7 . . ?
N1 C16 H16 109.3 . . ?
N1 C16 C28 110.44(11) . . ?
N1 C16 C17 116.51(11) . . ?
C28 C16 H16 109.3 . . ?
C28 C16 C17 101.68(11) . . ?
C17 C16 H16 109.3 . . ?
N1 C7 H7 109.0 . . ?
N1 C7 C8 111.88(11) . . ?
N1 C7 C6 101.38(11) . . ?
C8 C7 H7 109.0 . . ?
C8 C7 C6 116.12(12) . . ?
C6 C7 H7 109.0 . . ?
C23 C28 C16 110.69(12) . . ?
C27 C28 C16 128.75(14) . . ?
C27 C28 C23 120.55(14) . . ?
C9 C8 C7 127.94(12) . . ?
C15 C8 C7 126.05(13) . . ?
C15 C8 C9 105.99(12) . . ?
C22 C17 C16 110.20(12) . . ?
C18 C17 C16 129.81(14) . . ?
C18 C17 C22 119.97(14) . . ?
N1 C4 H4 109.4 . . ?
N1 C4 C5 104.86(11) . . ?
N1 C4 C3 113.78(11) . . ?
C5 C4 H4 109.4 . . ?
C3 C4 H4 109.4 . . ?
C3 C4 C5 109.82(12) . . ?
C10 C9 C8 134.22(13) . . ?
C10 C9 C14 118.54(14) . . ?
C14 C9 C8 107.23(12) . . ?
C7 C6 H6A 111.3 . . ?
C7 C6 H6B 111.3 . . ?
H6A C6 H6B 109.2 . . ?
C5 C6 C7 102.11(12) . . ?
C5 C6 H6A 111.3 . . ?
C5 C6 H6B 111.3 . . ?
N2 C15 H15 124.6 . . ?
C8 C15 N2 110.72(13) . . ?
C8 C15 H15 124.6 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 118.92(15) . . ?
C11 C10 H10 120.5 . . ?
C17 C22 C23 108.81(13) . . ?
C21 C22 C17 120.47(16) . . ?
C21 C22 C23 130.64(16) . . ?
C28 C23 C22 108.40(13) . . ?
C24 C23 C28 120.37(16) . . ?
C24 C23 C22 131.22(16) . . ?
N2 C14 C9 107.33(13) . . ?
N2 C14 C13 130.59(14) . . ?
C13 C14 C9 122.07(15) . . ?
C4 C5 H5A 111.0 . . ?
C4 C5 H5B 111.0 . . ?
C6 C5 C4 103.78(12) . . ?
C6 C5 H5A 111.0 . . ?
C6 C5 H5B 111.0 . . ?
H5A C5 H5B 109.0 . . ?
C28 C27 H27 120.7 . . ?
C28 C27 C26 118.51(17) . . ?
C26 C27 H27 120.7 . . ?
O2 C3 C4 114.63(12) . . ?
O1 C3 O2 123.33(14) . . ?
O1 C3 C4 121.96(14) . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C19 119.01(17) . . ?
C19 C18 H18 120.5 . . ?
C22 C21 H21 120.6 . . ?
C20 C21 C22 118.78(18) . . ?
C20 C21 H21 120.6 . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.30(17) . . ?
C12 C11 H11 119.3 . . ?
O2 C2 H2A 110.1 . . ?
O2 C2 H2B 110.1 . . ?
O2 C2 C1 108.15(13) . . ?
H2A C2 H2B 108.4 . . ?
C1 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
C14 C13 H13 121.0 . . ?
C12 C13 C14 117.93(15) . . ?
C12 C13 H13 121.0 . . ?
C21 C20 H20 119.6 . . ?
C19 C20 C21 120.86(17) . . ?
C19 C20 H20 119.6 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.88(18) . . ?
C20 C19 H19 119.6 . . ?
C27 C26 H26 119.6 . . ?
C25 C26 C27 120.86(18) . . ?
C25 C26 H26 119.6 . . ?
C23 C24 H24 120.7 . . ?
C25 C24 C23 118.66(18) . . ?
C25 C24 H24 120.7 . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.22(17) . . ?
C13 C12 H12 119.4 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C26 C25 H25 119.5 . . ?
C24 C25 C26 121.03(17) . . ?
C24 C25 H25 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C16 C28 C23 119.79(13) . . . . ?
N1 C16 C28 C27 -59.35(18) . . . . ?
N1 C16 C17 C22 -115.45(13) . . . . ?
N1 C16 C17 C18 65.98(19) . . . . ?
N1 C7 C8 C9 -48.82(18) . . . . ?
N1 C7 C8 C15 132.88(14) . . . . ?
N1 C7 C6 C5 -42.32(14) . . . . ?
N1 C4 C5 C6 -17.38(15) . . . . ?
N1 C4 C3 O2 28.75(17) . . . . ?
N1 C4 C3 O1 -154.39(15) . . . . ?
N2 C14 C13 C12 -179.74(17) . . . . ?
C16 N1 C7 C8 -68.96(15) . . . . ?
C16 N1 C7 C6 166.66(11) . . . . ?
C16 N1 C4 C5 -144.28(12) . . . . ?
C16 N1 C4 C3 95.71(14) . . . . ?
C16 C28 C23 C22 2.84(16) . . . . ?
C16 C28 C23 C24 -178.04(14) . . . . ?
C16 C28 C27 C26 177.94(15) . . . . ?
C16 C17 C22 C23 -3.26(16) . . . . ?
C16 C17 C22 C21 179.77(13) . . . . ?
C16 C17 C18 C19 179.87(14) . . . . ?
C7 N1 C16 C28 172.72(11) . . . . ?
C7 N1 C16 C17 -71.98(15) . . . . ?
C7 N1 C4 C5 -9.80(15) . . . . ?
C7 N1 C4 C3 -129.81(12) . . . . ?
C7 C8 C9 C10 2.6(3) . . . . ?
C7 C8 C9 C14 -178.36(13) . . . . ?
C7 C8 C15 N2 177.23(13) . . . . ?
C7 C6 C5 C4 36.88(15) . . . . ?
C28 C16 C17 C22 4.65(14) . . . . ?
C28 C16 C17 C18 -173.91(14) . . . . ?
C28 C23 C24 C25 -0.2(3) . . . . ?
C28 C27 C26 C25 0.2(3) . . . . ?
C8 C7 C6 C5 -163.78(12) . . . . ?
C8 C9 C10 C11 178.69(16) . . . . ?
C8 C9 C14 N2 1.00(16) . . . . ?
C8 C9 C14 C13 -178.29(14) . . . . ?
C17 C16 C28 C23 -4.50(14) . . . . ?
C17 C16 C28 C27 176.36(14) . . . . ?
C17 C22 C23 C28 0.28(17) . . . . ?
C17 C22 C23 C24 -178.71(17) . . . . ?
C17 C22 C21 C20 1.0(2) . . . . ?
C17 C18 C19 C20 -0.9(3) . . . . ?
C4 N1 C16 C28 -56.12(14) . . . . ?
C4 N1 C16 C17 59.18(15) . . . . ?
C4 N1 C7 C8 157.09(11) . . . . ?
C4 N1 C7 C6 32.71(14) . . . . ?
C9 C8 C15 N2 -1.37(16) . . . . ?
C9 C10 C11 C12 -0.7(3) . . . . ?
C9 C14 C13 C12 -0.6(3) . . . . ?
C6 C7 C8 C9 66.88(18) . . . . ?
C6 C7 C8 C15 -111.41(16) . . . . ?
C15 N2 C14 C9 -1.84(17) . . . . ?
C15 N2 C14 C13 177.37(16) . . . . ?
C15 C8 C9 C10 -178.84(16) . . . . ?
C15 C8 C9 C14 0.21(16) . . . . ?
C10 C9 C14 N2 -179.78(13) . . . . ?
C10 C9 C14 C13 0.9(2) . . . . ?
C10 C11 C12 C13 1.0(3) . . . . ?
C22 C17 C18 C19 1.4(2) . . . . ?
C22 C23 C24 C25 178.67(17) . . . . ?
C22 C21 C20 C19 -0.5(3) . . . . ?
C23 C28 C27 C26 -1.1(2) . . . . ?
C23 C22 C21 C20 -175.18(16) . . . . ?
C23 C24 C25 C26 -0.8(3) . . . . ?
C14 N2 C15 C8 2.05(17) . . . . ?
C14 C9 C10 C11 -0.3(2) . . . . ?
C14 C13 C12 C11 -0.3(3) . . . . ?
C5 C4 C3 O2 -88.42(15) . . . . ?
C5 C4 C3 O1 88.44(18) . . . . ?
C27 C28 C23 C22 -177.94(13) . . . . ?
C27 C28 C23 C24 1.2(2) . . . . ?
C27 C26 C25 C24 0.8(3) . . . . ?
C3 O2 C2 C1 171.75(14) . . . . ?
C3 C4 C5 C6 105.23(14) . . . . ?
C18 C17 C22 C23 175.47(13) . . . . ?
C18 C17 C22 C21 -1.5(2) . . . . ?
C21 C22 C23 C28 176.83(16) . . . . ?
C21 C22 C23 C24 -2.2(3) . . . . ?
C21 C20 C19 C18 0.5(3) . . . . ?
C2 O2 C3 O1 3.5(2) . . . . ?
C2 O2 C3 C4 -179.68(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
