# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_ck_pp_74_0m
_database_code_depnum_ccdc_archive 'CCDC 2477502'
loop_
_audit_author_name
_audit_author_address
'Darshan S. Mhatre'
;Indian Institute of Technology Bombay, Mumbai, India
India
;
_audit_update_record             
;
2025-07-31 deposited with the CCDC.	2026-02-26 downloaded from the CCDC.
;
_audit_creation_date             2024-12-19
_audit_creation_method           
;
Olex2 1.5-ac6-016
(compiled 2024.01.13 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6897)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
darshansmhatre@chem.iitb.ac.in
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H35 N O2'
_chemical_formula_sum            'C38 H35 N O2'
_chemical_formula_weight         537.67
_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                   5.4040(10)
_cell_length_b                   13.518(3)
_cell_length_c                   20.795(4)
_cell_angle_alpha                83.148(6)
_cell_angle_beta                 86.034(6)
_cell_angle_gamma                83.367(6)
_cell_volume                     1495.8(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5266
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      22.27
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.955
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5152
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1491 before and 0.0852 after correction.
The Ratio of minimum to maximum transmission is 0.6914.
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    1.194
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             572
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 -1.00 0.0630
0.00 1.00 1.00 0.0120
4.00 1.00 1.00 0.2170
-4.00 -1.00 -2.00 0.3110
0.00 -1.00 3.00 0.0690
0.00 -1.00 0.00 0.0350
0.00 -1.00 -3.00 0.0710
0.00 0.00 -1.00 0.0630

_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.633
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.089
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42218
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.203
_diffrn_reflns_theta_max         25.203
_diffrn_reflns_theta_min         1.909
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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                3169
_reflns_number_total             5354
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-ac6-016 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-016 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0648
_refine_ls_restrained_S_all      1.052
_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)+(0.0750P)²+0.7426P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1620
_refine_ls_wR_factor_ref         0.1940
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C8(H8A,H8B), C10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
 C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C33(H33), C34(H34),
  C35(H35)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.8752(4) 0.50698(15) 0.81378(11) 0.0641(6) Uani 1 1 d . . . . .
O2 O 0.5297(4) 0.42853(18) 0.83434(13) 0.0845(8) Uani 1 1 d . . . . .
N1 N 0.7513(4) 0.27205(17) 0.76692(11) 0.0499(6) Uani 1 1 d . . . . .
C38 C 0.2077(5) -0.1173(2) 0.93316(14) 0.0503(7) Uani 1 1 d . . . . .
C37 C 0.1489(6) 0.3035(2) 0.55590(15) 0.0579(8) Uani 1 1 d . . . . .
C36 C 0.4647(5) 0.1585(2) 0.77626(13) 0.0439(7) Uani 1 1 d . . . . .
C1 C 0.6751(12) 1.0179(5) 0.5787(3) 0.162(2) Uani 1 1 d . . . . .
H1A H 0.571893 0.967487 0.600520 0.243 Uiso 1 1 calc R U . . .
H1B H 0.671386 1.018373 0.531579 0.243 Uiso 1 1 calc R U . . .
H1C H 0.609756 1.084116 0.590941 0.243 Uiso 1 1 calc R U . . .
C2 C 0.9201(11) 0.9947(4) 0.5971(2) 0.1230(17) Uani 1 1 d . . . . .
H2A H 1.017708 1.050159 0.578950 0.148 Uiso 1 1 calc R U . . .
H2B H 0.993660 0.933696 0.577774 0.148 Uiso 1 1 calc R U . . .
C3 C 0.9464(8) 0.9767(3) 0.6713(2) 0.0915(12) Uani 1 1 d . . . . .
H3A H 1.126018 0.971520 0.679489 0.110 Uiso 1 1 calc R U . . .
H3B H 0.863996 1.036459 0.690535 0.110 Uiso 1 1 calc R U . . .
C4 C 0.8418(8) 0.8864(3) 0.70608(19) 0.0836(11) Uani 1 1 d . . . . .
H4A H 0.914089 0.826645 0.685258 0.100 Uiso 1 1 calc R U . . .
H4B H 0.659153 0.893763 0.701702 0.100 Uiso 1 1 calc R U . . .
C5 C 0.8941(7) 0.8695(3) 0.77838(18) 0.0762(10) Uani 1 1 d . . . . .
H5A H 1.076641 0.855299 0.782354 0.091 Uiso 1 1 calc R U . . .
H5B H 0.839085 0.932373 0.797780 0.091 Uiso 1 1 calc R U . . .
C6 C 0.7684(7) 0.7851(3) 0.81731(19) 0.0810(11) Uani 1 1 d . . . . .
H6A H 0.779919 0.789520 0.864167 0.097 Uiso 1 1 calc R U . . .
H6B H 0.589517 0.792592 0.808104 0.097 Uiso 1 1 calc R U . . .
C7 C 0.8850(7) 0.6854(3) 0.8015(2) 0.0802(11) Uani 1 1 d . . . . .
H7A H 1.062491 0.677464 0.812118 0.096 Uiso 1 1 calc R U . . .
H7B H 0.879367 0.682438 0.754327 0.096 Uiso 1 1 calc R U . . .
C8 C 0.7551(7) 0.5972(2) 0.83865(19) 0.0757(10) Uani 1 1 d . . . . .
H8A H 0.775236 0.593958 0.885842 0.091 Uiso 1 1 calc R U . . .
H8B H 0.574729 0.605793 0.831007 0.091 Uiso 1 1 calc R U . . .
C9 C 0.7425(6) 0.4299(2) 0.81458(15) 0.0556(8) Uani 1 1 d . . . . .
C10 C 0.9017(5) 0.3430(2) 0.78703(15) 0.0547(8) Uani 1 1 d . . . . .
H10A H 1.006909 0.369154 0.749386 0.066 Uiso 1 1 calc R U . . .
H10B H 1.013829 0.308450 0.820344 0.066 Uiso 1 1 calc R U . . .
C11 C 0.6578(5) 0.1933(2) 0.80716(13) 0.0454(7) Uani 1 1 d . . . . .
C12 C 0.7335(5) 0.1501(2) 0.86738(14) 0.0508(7) Uani 1 1 d . . . . .
H12 H 0.864340 0.174129 0.887323 0.061 Uiso 1 1 calc R U . . .
C13 C 0.6129(5) 0.0712(2) 0.89740(14) 0.0520(7) Uani 1 1 d . . . . .
H13 H 0.662122 0.040428 0.938708 0.062 Uiso 1 1 calc R U . . .
C14 C 0.4178(5) 0.0350(2) 0.86828(13) 0.0481(7) Uani 1 1 d . . . . .
C15 C 0.2987(5) -0.0479(2) 0.90286(14) 0.0513(7) Uani 1 1 d . . . . .
C16 C 0.1095(5) -0.2028(2) 0.96943(13) 0.0458(7) Uani 1 1 d . . . . .
C17 C 0.2447(6) -0.2970(2) 0.97064(16) 0.0625(9) Uani 1 1 d . . . . .
H17 H 0.399279 -0.304842 0.946143 0.075 Uiso 1 1 calc R U . . .
C18 C 0.1566(6) -0.3793(2) 1.00705(19) 0.0731(10) Uani 1 1 d . . . . .
H18 H 0.251299 -0.443120 1.007659 0.088 Uiso 1 1 calc R U . . .
C19 C -0.0684(6) -0.3691(2) 1.04254(16) 0.0636(9) Uani 1 1 d . . . . .
H19 H -0.128750 -0.425748 1.067577 0.076 Uiso 1 1 calc R U . . .
C20 C 0.6141(5) 0.2909(2) 0.71157(14) 0.0478(7) Uani 1 1 d . . . . .
C21 C 0.6360(6) 0.3636(2) 0.65908(15) 0.0557(8) Uani 1 1 d . . . . .
H21 H 0.754103 0.410798 0.657856 0.067 Uiso 1 1 calc R U . . .
C22 C 0.4824(6) 0.3655(2) 0.60890(15) 0.0582(8) Uani 1 1 d . . . . .
H22 H 0.496858 0.414248 0.572345 0.070 Uiso 1 1 calc R U . . .
C23 C 0.3036(5) 0.2969(2) 0.61028(14) 0.0526(7) Uani 1 1 d . . . . .
C24 C 0.0261(6) 0.3132(2) 0.50963(16) 0.0598(8) Uani 1 1 d . . . . .
C25 C -0.1178(6) 0.3258(2) 0.45302(14) 0.0563(8) Uani 1 1 d . . . . .
C26 C -0.3075(6) 0.2670(3) 0.44795(17) 0.0719(10) Uani 1 1 d . . . . .
H26 H -0.345397 0.217559 0.482525 0.086 Uiso 1 1 calc R U . . .
C27 C -0.4426(7) 0.2800(3) 0.3927(2) 0.0895(12) Uani 1 1 d . . . . .
H27 H -0.574491 0.240160 0.389965 0.107 Uiso 1 1 calc R U . . .
C28 C -0.3873(8) 0.3495(4) 0.3422(2) 0.0903(13) Uani 1 1 d . . . . .
H28 H -0.478317 0.357035 0.304167 0.108 Uiso 1 1 calc R U . . .
C29 C -0.2004(8) 0.4084(3) 0.34643(17) 0.0831(12) Uani 1 1 d . . . . .
H29 H -0.163025 0.457139 0.311345 0.100 Uiso 1 1 calc R U . . .
C30 C -0.0665(7) 0.3973(3) 0.40139(16) 0.0690(9) Uani 1 1 d . . . . .
H30 H 0.061992 0.438828 0.404036 0.083 Uiso 1 1 calc R U . . .
C31 C 0.2811(5) 0.2244(2) 0.66338(13) 0.0492(7) Uani 1 1 d . . . . .
H31 H 0.160729 0.178070 0.664810 0.059 Uiso 1 1 calc R U . . .
C32 C 0.4379(5) 0.2208(2) 0.71437(13) 0.0442(7) Uani 1 1 d . . . . .
C33 C 0.3450(5) 0.0788(2) 0.80776(13) 0.0463(7) Uani 1 1 d . . . . .
H33 H 0.214226 0.054613 0.787922 0.056 Uiso 1 1 calc R U . . .
C34 C -0.1182(5) -0.1940(2) 1.00474(14) 0.0551(8) Uani 1 1 d . . . . .
H34 H -0.215584 -0.130746 1.003681 0.066 Uiso 1 1 calc R U . . .
C35 C -0.2046(6) -0.2768(2) 1.04150(15) 0.0588(8) Uani 1 1 d . . . . .
H35 H -0.359093 -0.269565 1.066128 0.071 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C8 1.449(4) . ?
O1 C9 1.329(3) . ?
O2 C9 1.195(3) . ?
N1 C10 1.441(3) . ?
N1 C11 1.393(3) . ?
N1 C20 1.394(4) . ?
C38 C15 1.201(4) . ?
C38 C16 1.437(4) . ?
C37 C23 1.441(4) . ?
C37 C24 1.192(4) . ?
C36 C11 1.415(4) . ?
C36 C32 1.458(4) . ?
C36 C33 1.393(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.394(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.547(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.492(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.534(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.517(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.483(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.552(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.519(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.385(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.378(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.413(4) . ?
C14 C15 1.448(4) . ?
C14 C33 1.388(4) . ?
C16 C17 1.391(4) . ?
C16 C34 1.389(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(4) . ?
C19 H19 0.9500 . ?
C19 C35 1.372(4) . ?
C20 C21 1.387(4) . ?
C20 C32 1.413(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.374(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.411(4) . ?
C23 C31 1.395(4) . ?
C24 C25 1.438(5) . ?
C25 C26 1.385(5) . ?
C25 C30 1.392(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.364(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.370(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.379(5) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.396(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.386(4) . ?
C35 H35 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 O1 C8 118.2(2) . . ?
C11 N1 C10 125.3(2) . . ?
C11 N1 C20 108.5(2) . . ?
C20 N1 C10 123.3(2) . . ?
C15 C38 C16 177.5(3) . . ?
C24 C37 C23 176.7(4) . . ?
C11 C36 C32 106.8(2) . . ?
C33 C36 C11 118.9(3) . . ?
C33 C36 C32 134.3(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
C1 C2 C3 114.4(5) . . ?
H2A C2 H2B 107.6 . . ?
C3 C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
C2 C3 H3A 108.2 . . ?
C2 C3 H3B 108.2 . . ?
H3A C3 H3B 107.3 . . ?
C4 C3 C2 116.5(4) . . ?
C4 C3 H3A 108.2 . . ?
C4 C3 H3B 108.2 . . ?
C3 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
C3 C4 C5 113.1(3) . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
C4 C5 H5A 108.5 . . ?
C4 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 C4 115.0(3) . . ?
C6 C5 H5A 108.5 . . ?
C6 C5 H5B 108.5 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
C7 C6 C5 111.7(3) . . ?
C7 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
C6 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
C6 C7 C8 113.2(3) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
O1 C8 C7 106.3(3) . . ?
O1 C8 H8A 110.5 . . ?
O1 C8 H8B 110.5 . . ?
C7 C8 H8A 110.5 . . ?
C7 C8 H8B 110.5 . . ?
H8A C8 H8B 108.7 . . ?
O1 C9 C10 110.0(2) . . ?
O2 C9 O1 125.3(3) . . ?
O2 C9 C10 124.7(3) . . ?
N1 C10 C9 111.8(2) . . ?
N1 C10 H10A 109.3 . . ?
N1 C10 H10B 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
N1 C11 C36 109.0(2) . . ?
C12 C11 N1 128.8(3) . . ?
C12 C11 C36 122.1(3) . . ?
C11 C12 H12 121.1 . . ?
C13 C12 C11 117.8(3) . . ?
C13 C12 H12 121.1 . . ?
C12 C13 H13 119.2 . . ?
C12 C13 C14 121.6(3) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 C15 118.6(3) . . ?
C33 C14 C13 119.9(3) . . ?
C33 C14 C15 121.6(3) . . ?
C38 C15 C14 177.4(3) . . ?
C17 C16 C38 120.1(3) . . ?
C34 C16 C38 121.6(3) . . ?
C34 C16 C17 118.3(3) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(3) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.2 . . ?
C35 C19 C18 119.7(3) . . ?
C35 C19 H19 120.2 . . ?
N1 C20 C32 109.4(2) . . ?
C21 C20 N1 129.0(3) . . ?
C21 C20 C32 121.6(3) . . ?
C20 C21 H21 120.9 . . ?
C22 C21 C20 118.2(3) . . ?
C22 C21 H21 120.9 . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.7(3) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 C37 118.5(3) . . ?
C31 C23 C37 121.6(3) . . ?
C31 C23 C22 119.9(3) . . ?
C37 C24 C25 178.8(4) . . ?
C26 C25 C24 121.4(3) . . ?
C26 C25 C30 118.4(3) . . ?
C30 C25 C24 120.3(3) . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.4(4) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(4) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0(4) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.2(4) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 H30 119.7 . . ?
C29 C30 C25 120.6(4) . . ?
C29 C30 H30 119.7 . . ?
C23 C31 H31 120.5 . . ?
C23 C31 C32 119.1(3) . . ?
C32 C31 H31 120.5 . . ?
C20 C32 C36 106.3(2) . . ?
C31 C32 C36 134.1(3) . . ?
C31 C32 C20 119.6(3) . . ?
C36 C33 H33 120.2 . . ?
C14 C33 C36 119.6(3) . . ?
C14 C33 H33 120.2 . . ?
C16 C34 H34 119.7 . . ?
C35 C34 C16 120.6(3) . . ?
C35 C34 H34 119.7 . . ?
C19 C35 C34 120.4(3) . . ?
C19 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C9 C10 N1 -160.8(2) . . . . ?
O2 C9 C10 N1 19.6(4) . . . . ?
N1 C11 C12 C13 -178.9(3) . . . . ?
N1 C20 C21 C22 178.1(3) . . . . ?
N1 C20 C32 C36 2.2(3) . . . . ?
N1 C20 C32 C31 -179.1(2) . . . . ?
C38 C16 C17 C18 177.8(3) . . . . ?
C38 C16 C34 C35 -177.4(3) . . . . ?
C37 C23 C31 C32 179.3(3) . . . . ?
C36 C11 C12 C13 -0.5(4) . . . . ?
C1 C2 C3 C4 66.8(6) . . . . ?
C2 C3 C4 C5 175.4(4) . . . . ?
C3 C4 C5 C6 173.9(3) . . . . ?
C4 C5 C6 C7 71.8(4) . . . . ?
C5 C6 C7 C8 -177.9(3) . . . . ?
C6 C7 C8 O1 175.0(3) . . . . ?
C8 O1 C9 O2 0.0(5) . . . . ?
C8 O1 C9 C10 -179.6(3) . . . . ?
C9 O1 C8 C7 -151.3(3) . . . . ?
C10 N1 C11 C36 163.4(2) . . . . ?
C10 N1 C11 C12 -18.0(4) . . . . ?
C10 N1 C20 C21 16.8(4) . . . . ?
C10 N1 C20 C32 -164.4(2) . . . . ?
C11 N1 C10 C9 -85.3(3) . . . . ?
C11 N1 C20 C21 178.3(3) . . . . ?
C11 N1 C20 C32 -2.8(3) . . . . ?
C11 C36 C32 C20 -0.8(3) . . . . ?
C11 C36 C32 C31 -179.2(3) . . . . ?
C11 C36 C33 C14 -0.4(4) . . . . ?
C11 C12 C13 C14 -0.1(4) . . . . ?
C12 C13 C14 C15 -179.7(3) . . . . ?
C12 C13 C14 C33 0.4(4) . . . . ?
C13 C14 C33 C36 -0.2(4) . . . . ?
C15 C14 C33 C36 179.9(2) . . . . ?
C16 C17 C18 C19 0.4(5) . . . . ?
C16 C34 C35 C19 -1.3(5) . . . . ?
C17 C16 C34 C35 1.6(4) . . . . ?
C17 C18 C19 C35 0.0(5) . . . . ?
C18 C19 C35 C34 0.4(5) . . . . ?
C20 N1 C10 C9 73.0(3) . . . . ?
C20 N1 C11 C36 2.3(3) . . . . ?
C20 N1 C11 C12 -179.0(3) . . . . ?
C20 C21 C22 C23 0.9(4) . . . . ?
C21 C20 C32 C36 -178.8(2) . . . . ?
C21 C20 C32 C31 -0.2(4) . . . . ?
C21 C22 C23 C37 179.9(3) . . . . ?
C21 C22 C23 C31 -0.4(4) . . . . ?
C22 C23 C31 C32 -0.3(4) . . . . ?
C23 C31 C32 C36 178.8(3) . . . . ?
C23 C31 C32 C20 0.6(4) . . . . ?
C24 C25 C26 C27 -179.5(3) . . . . ?
C24 C25 C30 C29 178.7(3) . . . . ?
C25 C26 C27 C28 1.2(6) . . . . ?
C26 C25 C30 C29 -0.5(5) . . . . ?
C26 C27 C28 C29 -1.3(6) . . . . ?
C27 C28 C29 C30 0.5(6) . . . . ?
C28 C29 C30 C25 0.5(5) . . . . ?
C30 C25 C26 C27 -0.3(5) . . . . ?
C32 C36 C11 N1 -0.9(3) . . . . ?
C32 C36 C11 C12 -179.7(2) . . . . ?
C32 C36 C33 C14 -179.9(3) . . . . ?
C32 C20 C21 C22 -0.6(4) . . . . ?
C33 C36 C11 N1 179.5(2) . . . . ?
C33 C36 C11 C12 0.7(4) . . . . ?
C33 C36 C32 C20 178.7(3) . . . . ?
C33 C36 C32 C31 0.3(5) . . . . ?
C34 C16 C17 C18 -1.2(5) . . . . ?

_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_pp_ck_99_2ndmay_autored
_database_code_depnum_ccdc_archive 'CCDC 2477503'
loop_
_audit_author_name
_audit_author_address
'Darshan S. Mhatre'
;Indian Institute of Technology Bombay, Mumbai, India
India
;
_audit_update_record             
;
2025-07-31 deposited with the CCDC.	2026-02-26 downloaded from the CCDC.
;
_audit_creation_date             2025-05-15
_audit_creation_method           
;
Olex2 1.5-ac6-016
(compiled 2024.01.13 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6897)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H34 N2 O'
_chemical_formula_sum            'C38 H36 N2 O'
_chemical_formula_weight         536.69
_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                   4.9248(2)
_cell_length_b                   14.1036(8)
_cell_length_c                   21.9940(9)
_cell_angle_alpha                78.503(4)
_cell_angle_beta                 86.972(4)
_cell_angle_gamma                82.765(4)
_cell_volume                     1484.47(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5587
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      22.1750
_cell_measurement_theta_min      1.8850
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1254
_diffrn_reflns_av_unetI/netI     0.0952
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            55436
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.369
_diffrn_reflns_theta_min         1.891
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -10.27 349.73   1.00   10.00  68.00 -22.85  31.50    --   360
  2  ω    -80.85   6.15   1.00   10.00    --  -22.85  89.85 -32.66   87
  3  ω    -80.85   6.15   1.00   10.00    --  -22.85  89.85 120.33   87
  4  ω   -127.56  18.44   1.00   10.00    --  -22.85 -59.25 122.08  146
  5  ω   -127.56  18.44   1.00   10.00    --  -22.85 -59.25 -33.92  146
  6  ω    -80.85   6.15   1.00   10.00    --  -22.85  89.85 171.34   87
  7  ω   -127.56  18.44   1.00   10.00    --  -22.85 -59.25 -84.92  146
  8  ω    -80.85   6.15   1.00   10.00    --  -22.85  89.85  18.34   87
  9  φ   -349.73  10.27   1.00   10.00  26.42 -22.85 -31.50    --   360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0191295000
_diffrn_orient_matrix_UB_12      -0.0499707000
_diffrn_orient_matrix_UB_13      0.0086282000
_diffrn_orient_matrix_UB_21      -0.1242528000
_diffrn_orient_matrix_UB_22      0.0094023000
_diffrn_orient_matrix_UB_23      -0.0162230000
_diffrn_orient_matrix_UB_31      0.0727353000
_diffrn_orient_matrix_UB_32      -0.0092525000
_diffrn_orient_matrix_UB_33      -0.0273189000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4058
_reflns_number_total             9755
_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       'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_collection       
'PROGRAM:BIS V6.2.16/2021-10-22 && APEX4 2021.4-0                                '
_computing_data_reduction        'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-016 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-016 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         9755
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.1994
_refine_ls_R_factor_gt           0.0907
_refine_ls_restrained_S_all      1.054
_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)+(0.1669P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2773
_refine_ls_wR_factor_ref         0.3477
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C013-C1 \\sim C013-C1A
 with sigma of 0.02
 C1-C2 \\sim C1A-C2A
 with sigma of 0.02
 C013-C2 \\sim C013-C2A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C2)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(N003) = Uanis(C00A) = Uanis(C008) = Uanis(C007) = Uanis(C006)
4. Others
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=1-FVAR(1)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C00B(H00A,H00B), C00F(H00E,H00F), C00G(H00G,H00H), C00N(H00K,H00L), C00R(H00N,
 H00O), C00Y(H00Q,H00R), C1(H1A,H1B), C1A(H1AA,H1AB)
5.b Aromatic/amide H refined with riding coordinates:
 C005(H005), C00C(H00C), C00D(H00D), C00H(H00I), C00J(H00J), C00M(H00M),
 C00P(H00P), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Z(H00Z), C010(H010), C011(H011), C012(H012)
5.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C2A(H2AA,H2AB,H2AC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.0157(3) 0.55354(14) 0.18607(10) 0.0797(6) Uani 1 1 d . . . . .
N002 N -0.3869(4) 0.49497(14) 0.18147(10) 0.0588(5) Uani 1 1 d . . . . .
N003 N -0.2303(4) 0.71555(13) 0.22820(9) 0.0558(3) Uani 1 1 d . . . . .
C004 C -0.2339(4) 0.56145(17) 0.19164(11) 0.0564(6) Uani 1 1 d . . . . .
C005 C 0.2236(5) 0.77316(17) 0.33415(11) 0.0599(6) Uani 1 1 d . . . . .
H005 H 0.341312 0.821702 0.333807 0.072 Uiso 1 1 calc R U . . .
C006 C -0.1413(5) 0.79665(16) 0.18963(11) 0.0558(3) Uani 1 1 d . . . . .
C007 C 0.0461(5) 0.83517(16) 0.22126(11) 0.0558(3) Uani 1 1 d . . . . .
C008 C 0.0727(5) 0.77360(16) 0.28246(11) 0.0558(3) Uani 1 1 d . . . . .
C009 C 0.3847(5) 1.20479(17) 0.03534(11) 0.0571(6) Uani 1 1 d . . . . .
C00A C -0.0979(5) 0.70008(16) 0.28378(11) 0.0558(3) Uani 1 1 d . . . . .
C00B C -0.2759(5) 0.40558(18) 0.16188(13) 0.0651(7) Uani 1 1 d . . . . .
H00A H -0.073870 0.397708 0.164201 0.078 Uiso 1 1 calc R U . . .
H00B H -0.322225 0.409692 0.118100 0.078 Uiso 1 1 calc R U . . .
C00C C 0.1607(5) 0.91784(15) 0.19160(10) 0.0544(6) Uani 1 1 d . . . . .
H00C H 0.288530 0.944422 0.212323 0.065 Uiso 1 1 calc R U . . .
C00D C -0.2171(5) 0.83885(18) 0.13023(12) 0.0635(6) Uani 1 1 d . . . . .
H00D H -0.344164 0.812010 0.109464 0.076 Uiso 1 1 calc R U . . .
C00E C 0.0878(5) 0.96119(16) 0.13184(11) 0.0573(6) Uani 1 1 d . . . . .
C00F C -0.3866(5) 0.31723(18) 0.20181(12) 0.0680(7) Uani 1 1 d . . . . .
H00E H -0.345561 0.314629 0.245733 0.082 Uiso 1 1 calc R U . . .
H00F H -0.588139 0.324486 0.198458 0.082 Uiso 1 1 calc R U . . .
C00G C -0.4007(5) 0.65032(17) 0.21051(13) 0.0638(6) Uani 1 1 d . . . . .
H00G H -0.513762 0.685872 0.175356 0.077 Uiso 1 1 calc R U . . .
H00H H -0.526040 0.628295 0.245745 0.077 Uiso 1 1 calc R U . . .
C00H C -0.1031(5) 0.92121(18) 0.10170(12) 0.0629(6) Uani 1 1 d . . . . .
H00I H -0.154281 0.951856 0.060762 0.075 Uiso 1 1 calc R U . . .
C00I C 0.2878(5) 1.11820(18) 0.07024(11) 0.0625(6) Uani 1 1 d . . . . .
C00J C 0.2499(6) 1.29577(19) 0.03893(13) 0.0747(7) Uani 1 1 d . . . . .
H00J H 0.093857 1.301347 0.065846 0.090 Uiso 1 1 calc R U . . .
C00K C 0.1994(6) 0.70071(19) 0.38621(12) 0.0682(7) Uani 1 1 d . . . . .
C00L C 0.2011(5) 1.04615(18) 0.09924(11) 0.0616(6) Uani 1 1 d . . . . .
C00M C 0.6109(6) 1.19930(19) -0.00457(12) 0.0694(7) Uani 1 1 d . . . . .
H00M H 0.705805 1.137497 -0.007857 0.083 Uiso 1 1 calc R U . . .
C00N C -0.2665(6) 0.22243(19) 0.18337(13) 0.0712(7) Uani 1 1 d . . . . .
H00K H -0.065394 0.214884 0.187503 0.085 Uiso 1 1 calc R U . . .
H00L H -0.303836 0.225994 0.139126 0.085 Uiso 1 1 calc R U . . .
C00O C 0.3495(6) 0.6968(2) 0.44111(13) 0.0739(7) Uani 1 1 d . . . . .
C00P C 0.3421(7) 1.3788(2) 0.00333(16) 0.0868(9) Uani 1 1 d . . . . .
H00P H 0.249311 1.441099 0.006200 0.104 Uiso 1 1 calc R U . . .
C00Q C 0.6049(6) 0.6785(2) 0.54482(13) 0.0748(8) Uani 1 1 d . . . . .
C00R C -0.3783(6) 0.1331(2) 0.22166(14) 0.0771(8) Uani 1 1 d . . . . .
H00N H -0.580312 0.142525 0.219267 0.093 Uiso 1 1 calc R U . . .
H00O H -0.309868 0.076117 0.202876 0.093 Uiso 1 1 calc R U . . .
C00S C 0.4690(7) 0.6891(2) 0.48751(13) 0.0773(8) Uani 1 1 d . . . . .
C00T C 0.0243(6) 0.6296(2) 0.38608(13) 0.0745(7) Uani 1 1 d . . . . .
H00T H 0.007338 0.581123 0.422400 0.089 Uiso 1 1 calc R U . . .
C00U C 0.5645(7) 1.3718(2) -0.03573(14) 0.0799(8) Uani 1 1 d . . . . .
H00U H 0.625213 1.429065 -0.060236 0.096 Uiso 1 1 calc R U . . .
C00V C -0.1219(6) 0.62788(19) 0.33572(14) 0.0738(7) Uani 1 1 d . . . . .
H00V H -0.237092 0.578515 0.336201 0.089 Uiso 1 1 calc R U . . .
C00W C 0.6996(6) 1.2831(2) -0.03969(13) 0.0774(8) Uani 1 1 d . . . . .
H00W H 0.855736 1.278580 -0.066679 0.093 Uiso 1 1 calc R U . . .
C00X C 0.8505(9) 0.6573(4) 0.65712(19) 0.1123(13) Uani 1 1 d . . . . .
H00X H 0.931370 0.650658 0.696241 0.135 Uiso 1 1 calc R U . . .
C00Y C -0.3046(8) 0.1106(3) 0.28850(17) 0.1009(11) Uani 1 1 d . . . . .
H00Q H -0.390500 0.163921 0.308865 0.121 Uiso 1 1 calc R U . . .
H00R H -0.103606 0.107418 0.291349 0.121 Uiso 1 1 calc R U . . .
C00Z C 0.5543(8) 0.6045(3) 0.59380(14) 0.0929(10) Uani 1 1 d . . . . .
H00Z H 0.432257 0.559487 0.589249 0.111 Uiso 1 1 calc R U . . .
C010 C 0.6803(10) 0.5959(3) 0.64916(16) 0.1106(13) Uani 1 1 d . . . . .
H010 H 0.644119 0.544581 0.682543 0.133 Uiso 1 1 calc R U . . .
C011 C 0.7877(8) 0.7407(3) 0.55324(17) 0.1055(11) Uani 1 1 d . . . . .
H011 H 0.830255 0.791495 0.520086 0.127 Uiso 1 1 calc R U . . .
C012 C 0.9099(9) 0.7292(4) 0.6100(2) 0.1266(14) Uani 1 1 d . . . . .
H012 H 1.035826 0.772309 0.615707 0.152 Uiso 1 1 calc R U . . .
C013 C -0.3969(9) 0.0145(3) 0.32293(17) 0.1104(12) Uani 1 1 d D . . . .
H002 H -0.566(5) 0.5126(16) 0.1859(10) 0.051(6) Uiso 1 1 d . . . . .
C1 C -0.388(3) -0.0038(10) 0.3974(5) 0.212(5) Uani 0.760(14) 1 d D U P A 1
H1A H -0.492792 0.052357 0.412041 0.254 Uiso 0.760(14) 1 calc R U P A 1
H1B H -0.477732 -0.062472 0.415263 0.254 Uiso 0.760(14) 1 calc R U P A 1
C2 C -0.138(3) -0.0157(10) 0.4180(6) 0.252(6) Uani 0.760(14) 1 d D U P A 1
H2A H -0.030538 -0.069506 0.402359 0.377 Uiso 0.760(14) 1 calc R U P A 1
H2B H -0.145002 -0.030700 0.463497 0.377 Uiso 0.760(14) 1 calc R U P A 1
H2C H -0.053239 0.044295 0.403588 0.377 Uiso 0.760(14) 1 calc R U P A 1
C1A C -0.252(5) -0.0280(14) 0.3849(7) 0.123(8) Uani 0.240(14) 1 d D U P A 2
H1AA H -0.305754 -0.093534 0.402542 0.147 Uiso 0.240(14) 1 calc R U P A 2
H1AB H -0.051207 -0.033765 0.378198 0.147 Uiso 0.240(14) 1 calc R U P A 2
C2A C -0.332(7) 0.034(2) 0.4239(11) 0.181(12) Uani 0.240(14) 1 d D U P A 2
H2AA H -0.267844 0.097126 0.407151 0.272 Uiso 0.240(14) 1 calc R U P A 2
H2AB H -0.253841 0.007176 0.464649 0.272 Uiso 0.240(14) 1 calc R U P A 2
H2AC H -0.532358 0.042031 0.428022 0.272 Uiso 0.240(14) 1 calc R U P A 2


_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 C004 1.222(3) . ?
N002 C004 1.333(3) . ?
N002 C00B 1.446(3) . ?
N002 H002 0.89(2) . ?
N003 C006 1.386(3) . ?
N003 C00A 1.382(3) . ?
N003 C00G 1.440(3) . ?
C004 C00G 1.526(3) . ?
C005 H005 0.9500 . ?
C005 C008 1.389(3) . ?
C005 C00K 1.385(3) . ?
C006 C007 1.406(3) . ?
C006 C00D 1.373(3) . ?
C007 C008 1.452(3) . ?
C007 C00C 1.388(3) . ?
C008 C00A 1.409(3) . ?
C009 C00I 1.429(3) . ?
C009 C00J 1.383(3) . ?
C009 C00M 1.385(4) . ?
C00A C00V 1.381(3) . ?
C00B H00A 0.9900 . ?
C00B H00B 0.9900 . ?
C00B C00F 1.518(4) . ?
C00C H00C 0.9500 . ?
C00C C00E 1.380(3) . ?
C00D H00D 0.9500 . ?
C00D C00H 1.376(4) . ?
C00E C00H 1.411(4) . ?
C00E C00L 1.430(3) . ?
C00F H00E 0.9900 . ?
C00F H00F 0.9900 . ?
C00F C00N 1.514(3) . ?
C00G H00G 0.9900 . ?
C00G H00H 0.9900 . ?
C00H H00I 0.9500 . ?
C00I C00L 1.202(3) . ?
C00J H00J 0.9500 . ?
C00J C00P 1.386(4) . ?
C00K C00O 1.437(4) . ?
C00K C00T 1.403(4) . ?
C00M H00M 0.9500 . ?
C00M C00W 1.384(4) . ?
C00N H00K 0.9900 . ?
C00N H00L 0.9900 . ?
C00N C00R 1.517(4) . ?
C00O C00S 1.184(4) . ?
C00P H00P 0.9500 . ?
C00P C00U 1.362(4) . ?
C00Q C00S 1.431(4) . ?
C00Q C00Z 1.378(4) . ?
C00Q C011 1.377(5) . ?
C00R H00N 0.9900 . ?
C00R H00O 0.9900 . ?
C00R C00Y 1.495(4) . ?
C00T H00T 0.9500 . ?
C00T C00V 1.358(4) . ?
C00U H00U 0.9500 . ?
C00U C00W 1.357(4) . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00X C010 1.319(6) . ?
C00X C012 1.346(6) . ?
C00Y H00Q 0.9900 . ?
C00Y H00R 0.9900 . ?
C00Y C013 1.525(5) . ?
C00Z H00Z 0.9500 . ?
C00Z C010 1.373(5) . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C011 C012 1.386(5) . ?
C012 H012 0.9500 . ?
C013 C1 1.610(10) . ?
C013 C1A 1.547(15) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.309(14) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.351(18) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?

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
C004 N002 C00B 123.7(2) . . ?
C004 N002 H002 113.2(15) . . ?
C00B N002 H002 123.0(15) . . ?
C006 N003 C00G 125.8(2) . . ?
C00A N003 C006 108.39(19) . . ?
C00A N003 C00G 125.3(2) . . ?
O001 C004 N002 124.0(2) . . ?
O001 C004 C00G 122.5(2) . . ?
N002 C004 C00G 113.52(19) . . ?
C008 C005 H005 120.6 . . ?
C00K C005 H005 120.6 . . ?
C00K C005 C008 118.9(2) . . ?
N003 C006 C007 109.2(2) . . ?
C00D C006 N003 128.8(2) . . ?
C00D C006 C007 122.0(2) . . ?
C006 C007 C008 106.8(2) . . ?
C00C C007 C006 119.3(2) . . ?
C00C C007 C008 133.9(2) . . ?
C005 C008 C007 134.5(2) . . ?
C005 C008 C00A 119.5(2) . . ?
C00A C008 C007 105.9(2) . . ?
C00J C009 C00I 120.9(2) . . ?
C00J C009 C00M 118.4(2) . . ?
C00M C009 C00I 120.6(2) . . ?
N003 C00A C008 109.7(2) . . ?
C00V C00A N003 128.8(2) . . ?
C00V C00A C008 121.5(2) . . ?
N002 C00B H00A 109.2 . . ?
N002 C00B H00B 109.2 . . ?
N002 C00B C00F 111.9(2) . . ?
H00A C00B H00B 107.9 . . ?
C00F C00B H00A 109.2 . . ?
C00F C00B H00B 109.2 . . ?
C007 C00C H00C 120.2 . . ?
C00E C00C C007 119.6(2) . . ?
C00E C00C H00C 120.2 . . ?
C006 C00D H00D 121.0 . . ?
C006 C00D C00H 118.0(2) . . ?
C00H C00D H00D 121.0 . . ?
C00C C00E C00H 119.6(2) . . ?
C00C C00E C00L 121.7(2) . . ?
C00H C00E C00L 118.7(2) . . ?
C00B C00F H00E 109.0 . . ?
C00B C00F H00F 109.0 . . ?
H00E C00F H00F 107.8 . . ?
C00N C00F C00B 112.8(2) . . ?
C00N C00F H00E 109.0 . . ?
C00N C00F H00F 109.0 . . ?
N003 C00G C004 112.41(19) . . ?
N003 C00G H00G 109.1 . . ?
N003 C00G H00H 109.1 . . ?
C004 C00G H00G 109.1 . . ?
C004 C00G H00H 109.1 . . ?
H00G C00G H00H 107.9 . . ?
C00D C00H C00E 121.5(2) . . ?
C00D C00H H00I 119.2 . . ?
C00E C00H H00I 119.2 . . ?
C00L C00I C009 178.7(3) . . ?
C009 C00J H00J 119.9 . . ?
C009 C00J C00P 120.1(3) . . ?
C00P C00J H00J 119.9 . . ?
C005 C00K C00O 121.3(3) . . ?
C005 C00K C00T 119.9(3) . . ?
C00T C00K C00O 118.7(2) . . ?
C00I C00L C00E 177.4(3) . . ?
C009 C00M H00M 119.7 . . ?
C00W C00M C009 120.5(2) . . ?
C00W C00M H00M 119.7 . . ?
C00F C00N H00K 108.8 . . ?
C00F C00N H00L 108.8 . . ?
C00F C00N C00R 113.9(2) . . ?
H00K C00N H00L 107.7 . . ?
C00R C00N H00K 108.8 . . ?
C00R C00N H00L 108.8 . . ?
C00S C00O C00K 176.7(3) . . ?
C00J C00P H00P 119.7 . . ?
C00U C00P C00J 120.5(3) . . ?
C00U C00P H00P 119.7 . . ?
C00Z C00Q C00S 120.2(3) . . ?
C011 C00Q C00S 122.0(3) . . ?
C011 C00Q C00Z 117.9(3) . . ?
C00N C00R H00N 108.5 . . ?
C00N C00R H00O 108.5 . . ?
H00N C00R H00O 107.5 . . ?
C00Y C00R C00N 114.9(3) . . ?
C00Y C00R H00N 108.5 . . ?
C00Y C00R H00O 108.5 . . ?
C00O C00S C00Q 177.9(3) . . ?
C00K C00T H00T 118.9 . . ?
C00V C00T C00K 122.2(2) . . ?
C00V C00T H00T 118.9 . . ?
C00P C00U H00U 120.0 . . ?
C00W C00U C00P 120.1(3) . . ?
C00W C00U H00U 120.0 . . ?
C00A C00V H00V 121.0 . . ?
C00T C00V C00A 118.0(3) . . ?
C00T C00V H00V 121.0 . . ?
C00M C00W H00W 119.9 . . ?
C00U C00W C00M 120.3(3) . . ?
C00U C00W H00W 119.9 . . ?
C010 C00X H00X 119.9 . . ?
C010 C00X C012 120.2(4) . . ?
C012 C00X H00X 119.9 . . ?
C00R C00Y H00Q 109.1 . . ?
C00R C00Y H00R 109.1 . . ?
C00R C00Y C013 112.4(3) . . ?
H00Q C00Y H00R 107.8 . . ?
C013 C00Y H00Q 109.1 . . ?
C013 C00Y H00R 109.1 . . ?
C00Q C00Z H00Z 120.0 . . ?
C010 C00Z C00Q 120.0(4) . . ?
C010 C00Z H00Z 120.0 . . ?
C00X C010 C00Z 121.6(4) . . ?
C00X C010 H010 119.2 . . ?
C00Z C010 H010 119.2 . . ?
C00Q C011 H011 120.0 . . ?
C00Q C011 C012 120.1(4) . . ?
C012 C011 H011 120.0 . . ?
C00X C012 C011 120.2(4) . . ?
C00X C012 H012 119.9 . . ?
C011 C012 H012 119.9 . . ?
C00Y C013 C1 115.5(5) . . ?
C00Y C013 C1A 114.3(10) . . ?
C013 C1 H1A 108.9 . . ?
C013 C1 H1B 108.9 . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 C013 113.2(11) . . ?
C2 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C013 C1A H1AA 110.3 . . ?
C013 C1A H1AB 110.3 . . ?
H1AA C1A H1AB 108.6 . . ?
C2A C1A C013 107.0(17) . . ?
C2A C1A H1AA 110.3 . . ?
C2A C1A H1AB 110.3 . . ?
C1A C2A H2AA 109.5 . . ?
C1A C2A H2AB 109.5 . . ?
C1A C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C004 C00G N003 -7.4(3) . . . . ?
N002 C004 C00G N003 173.2(2) . . . . ?
N002 C00B C00F C00N -178.2(2) . . . . ?
N003 C006 C007 C008 0.2(2) . . . . ?
N003 C006 C007 C00C -179.35(18) . . . . ?
N003 C006 C00D C00H 178.6(2) . . . . ?
N003 C00A C00V C00T -177.8(2) . . . . ?
C004 N002 C00B C00F 130.3(3) . . . . ?
C005 C008 C00A N003 179.15(19) . . . . ?
C005 C008 C00A C00V 0.9(3) . . . . ?
C005 C00K C00T C00V 1.1(4) . . . . ?
C006 N003 C00A C008 2.0(2) . . . . ?
C006 N003 C00A C00V -179.9(2) . . . . ?
C006 N003 C00G C004 94.7(3) . . . . ?
C006 C007 C008 C005 179.8(2) . . . . ?
C006 C007 C008 C00A 1.0(2) . . . . ?
C006 C007 C00C C00E 0.4(3) . . . . ?
C006 C00D C00H C00E 0.6(4) . . . . ?
C007 C006 C00D C00H 0.1(3) . . . . ?
C007 C008 C00A N003 -1.8(2) . . . . ?
C007 C008 C00A C00V 179.9(2) . . . . ?
C007 C00C C00E C00H 0.3(3) . . . . ?
C007 C00C C00E C00L -179.72(19) . . . . ?
C008 C005 C00K C00O -179.8(2) . . . . ?
C008 C005 C00K C00T -0.1(4) . . . . ?
C008 C007 C00C C00E -179.0(2) . . . . ?
C008 C00A C00V C00T 0.1(4) . . . . ?
C009 C00J C00P C00U 0.4(5) . . . . ?
C009 C00M C00W C00U -0.5(4) . . . . ?
C00A N003 C006 C007 -1.3(2) . . . . ?
C00A N003 C006 C00D -180.0(2) . . . . ?
C00A N003 C00G C004 -75.7(3) . . . . ?
C00B N002 C004 O001 -0.7(4) . . . . ?
C00B N002 C004 C00G 178.7(2) . . . . ?
C00B C00F C00N C00R -178.8(2) . . . . ?
C00C C007 C008 C005 -0.8(5) . . . . ?
C00C C007 C008 C00A -179.6(2) . . . . ?
C00C C00E C00H C00D -0.8(3) . . . . ?
C00D C006 C007 C008 178.9(2) . . . . ?
C00D C006 C007 C00C -0.6(3) . . . . ?
C00F C00N C00R C00Y -66.3(3) . . . . ?
C00G N003 C006 C007 -173.11(19) . . . . ?
C00G N003 C006 C00D 8.2(4) . . . . ?
C00G N003 C00A C008 173.82(19) . . . . ?
C00G N003 C00A C00V -8.1(4) . . . . ?
C00I C009 C00J C00P -178.1(3) . . . . ?
C00I C009 C00M C00W 178.1(2) . . . . ?
C00J C009 C00M C00W 0.3(4) . . . . ?
C00J C00P C00U C00W -0.6(5) . . . . ?
C00K C005 C008 C007 -179.5(2) . . . . ?
C00K C005 C008 C00A -0.8(3) . . . . ?
C00K C00T C00V C00A -1.1(4) . . . . ?
C00L C00E C00H C00D 179.2(2) . . . . ?
C00M C009 C00J C00P -0.3(4) . . . . ?
C00N C00R C00Y C013 -174.0(3) . . . . ?
C00O C00K C00T C00V -179.2(3) . . . . ?
C00P C00U C00W C00M 0.6(5) . . . . ?
C00Q C00Z C010 C00X 0.1(6) . . . . ?
C00Q C011 C012 C00X 0.1(6) . . . . ?
C00R C00Y C013 C1 -166.8(6) . . . . ?
C00R C00Y C013 C1A 162.0(9) . . . . ?
C00S C00Q C00Z C010 -178.5(3) . . . . ?
C00S C00Q C011 C012 178.4(3) . . . . ?
C00Y C013 C1 C2 -67.4(13) . . . . ?
C00Y C013 C1A C2A 66(2) . . . . ?
C00Z C00Q C011 C012 -1.4(5) . . . . ?
C010 C00X C012 C011 1.5(7) . . . . ?
C011 C00Q C00Z C010 1.3(5) . . . . ?
C012 C00X C010 C00Z -1.6(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.936
_oxdiff_exptl_absorpt_empirical_full_min 0.389
