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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_CBPPN
_database_code_depnum_ccdc_archive 'CCDC 2413934'
loop_
_audit_author_name
_audit_author_address
'manoj upadhyay'
;SHIV NADAR UNIVERSITY
India
;
_audit_update_record             
;
2025-01-01 deposited with the CCDC.	2025-02-24 downloaded from the CCDC.
;
_audit_creation_date             2024-04-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            CBPPN
_chemical_name_systematic        
4,5-bis(4-benzoylphenoxy)-3,6-di(9H-carbazol-9-yl)phthalonitrile
_chemical_formula_moiety         'C58 H34 N4 O4'
_chemical_formula_sum            'C58 H34 N4 O4'
_chemical_formula_weight         850.89
_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.711(4)
_cell_length_b                   13.865(3)
_cell_length_c                   19.089(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.378(8)
_cell_angle_gamma                90
_cell_volume                     5005(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11376
_cell_measurement_temperature    294.00
_cell_measurement_theta_max      25.242
_cell_measurement_theta_min      1.969
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Light-green
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1768
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            50275
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.422
_diffrn_reflns_theta_min         1.969
_diffrn_ambient_temperature      294.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   X-Ray
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2928
_reflns_number_total             4605
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.013(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4605
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0767
_refine_ls_restrained_S_all      1.111
_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)+(0.1438P)²+4.4556P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2131
_refine_ls_wR_factor_ref         0.2838
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6'(H6'), C16(H16), C13(H13), C9(H9), C12(H12), C6(H6), C15(H15), C9'(H9'),
 C7'(H7'), C8'(H8'), C19(H19), C23(H23), C7(H7), C8(H8), C22(H22), C20(H20),
 C21(H21)
;
_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 0.06296(10) 0.58847(14) 0.29886(10) 0.0669(6) Uani 1 1 d . . . . .
N2 N 0.13485(12) 0.41494(18) 0.35101(12) 0.0655(7) Uani 1 1 d . . . . .
O2 O 0.09181(16) 0.6720(3) 0.63344(15) 0.1169(10) Uani 1 1 d . . . . .
C2 C 0.03403(14) 0.3278(2) 0.27431(14) 0.0604(7) Uani 1 1 d . . . . .
C4 C 0.03292(13) 0.5007(2) 0.27657(14) 0.0595(7) Uani 1 1 d . . . . .
C11 C 0.07970(15) 0.6069(2) 0.37379(15) 0.0649(7) Uani 1 1 d . . . . .
C3 C 0.06703(14) 0.4148(2) 0.30117(14) 0.0611(7) Uani 1 1 d . . . . .
C5 C 0.15349(15) 0.3812(2) 0.42319(15) 0.0683(8) Uani 1 1 d . . . . .
C10 C 0.22450(16) 0.4046(2) 0.45664(17) 0.0723(8) Uani 1 1 d . . . . .
C1 C 0.07013(16) 0.2380(2) 0.29519(16) 0.0727(8) Uani 1 1 d . . . . .
C5' C 0.19391(15) 0.4617(2) 0.33878(16) 0.0677(8) Uani 1 1 d . . . . .
N3 N 0.09948(18) 0.1663(2) 0.30999(19) 0.1024(10) Uani 1 1 d . . . . .
C6' C 0.20036(16) 0.5056(2) 0.27627(18) 0.0757(9) Uani 1 1 d . . . . .
H6' H 0.162714 0.508108 0.234015 0.091 Uiso 1 1 calc R U . . .
C16 C 0.14069(17) 0.6574(2) 0.40454(17) 0.0768(9) Uani 1 1 d . . . . .
H16 H 0.168920 0.679094 0.376111 0.092 Uiso 1 1 calc R U . . .
C14 C 0.11710(17) 0.6460(2) 0.52141(17) 0.0749(8) Uani 1 1 d . . . . .
C13 C 0.05401(18) 0.5998(2) 0.48785(19) 0.0792(9) Uani 1 1 d . . . . .
H13 H 0.024042 0.581681 0.515444 0.095 Uiso 1 1 calc R U . . .
C9 C 0.2556(2) 0.3772(3) 0.52857(19) 0.0865(10) Uani 1 1 d . . . . .
H9 H 0.302854 0.391148 0.551414 0.104 Uiso 1 1 calc R U . . .
C10' C 0.24993(15) 0.4554(2) 0.40321(18) 0.0743(8) Uani 1 1 d . . . . .
C12 C 0.03508(17) 0.5803(2) 0.41404(18) 0.0761(9) Uani 1 1 d . . . . .
H12 H -0.007439 0.549392 0.391810 0.091 Uiso 1 1 calc R U . . .
C6 C 0.11227(18) 0.3336(2) 0.45979(17) 0.0789(9) Uani 1 1 d . . . . .
H6 H 0.064975 0.319690 0.437295 0.095 Uiso 1 1 calc R U . . .
C15 C 0.15915(18) 0.6752(3) 0.47861(18) 0.0833(10) Uani 1 1 d . . . . .
H15 H 0.201060 0.707826 0.500246 0.100 Uiso 1 1 calc R U . . .
C17 C 0.13805(19) 0.6611(3) 0.60261(18) 0.0817(9) Uani 1 1 d . . . . .
C9' C 0.31498(17) 0.4974(3) 0.4040(2) 0.0937(11) Uani 1 1 d . . . . .
H9' H 0.353156 0.494840 0.445774 0.112 Uiso 1 1 calc R U . . .
C18 C 0.21347(19) 0.6594(2) 0.64396(18) 0.0799(9) Uani 1 1 d . . . . .
C7' C 0.26555(19) 0.5460(3) 0.2791(2) 0.0904(10) Uani 1 1 d . . . . .
H7' H 0.271965 0.576036 0.237855 0.108 Uiso 1 1 calc R U . . .
C8' C 0.3212(2) 0.5421(3) 0.3425(3) 0.1018(12) Uani 1 1 d . . . . .
H8' H 0.363959 0.570880 0.343031 0.122 Uiso 1 1 calc R U . . .
C19 C 0.2360(2) 0.7091(3) 0.70957(19) 0.0937(11) Uani 1 1 d . . . . .
H19 H 0.203825 0.745275 0.726042 0.112 Uiso 1 1 calc R U . . .
C23 C 0.2619(2) 0.6033(3) 0.6219(2) 0.0961(11) Uani 1 1 d . . . . .
H23 H 0.247784 0.569399 0.578159 0.115 Uiso 1 1 calc R U . . .
C7 C 0.1446(2) 0.3075(3) 0.53173(18) 0.0935(11) Uani 1 1 d . . . . .
H7 H 0.118471 0.275073 0.558054 0.112 Uiso 1 1 calc R U . . .
C8 C 0.2153(2) 0.3290(3) 0.5651(2) 0.0969(12) Uani 1 1 d . . . . .
H8 H 0.235593 0.310316 0.613250 0.116 Uiso 1 1 calc R U . . .
C22 C 0.3304(3) 0.5977(4) 0.6643(3) 0.1140(14) Uani 1 1 d . . . . .
H22 H 0.361966 0.557515 0.650271 0.137 Uiso 1 1 calc R U . . .
C20 C 0.3053(3) 0.7050(4) 0.7501(2) 0.1166(15) Uani 1 1 d . . . . .
H20 H 0.320161 0.739528 0.793520 0.140 Uiso 1 1 calc R U . . .
C21 C 0.3530(3) 0.6502(4) 0.7271(3) 0.1176(15) Uani 1 1 d . . . . .
H21 H 0.400360 0.648900 0.754087 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
O1 C4 1.367(3) . ?
O1 C11 1.398(3) . ?
N2 C3 1.405(3) . ?
N2 C5 1.402(4) . ?
N2 C5' 1.408(4) . ?
O2 C17 1.226(4) . ?
C2 C2 1.400(5) 2 ?
C2 C3 1.398(4) . ?
C2 C1 1.433(4) . ?
C4 C4 1.404(5) 2 ?
C4 C3 1.384(4) . ?
C11 C16 1.372(4) . ?
C11 C12 1.372(4) . ?
C5 C10 1.403(4) . ?
C5 C6 1.379(5) . ?
C10 C9 1.390(4) . ?
C10 C10' 1.441(5) . ?
C1 N3 1.145(4) . ?
C5' C6' 1.377(4) . ?
C5' C10' 1.405(4) . ?
C6' H6' 0.9300 . ?
C6' C7' 1.389(5) . ?
C16 H16 0.9300 . ?
C16 C15 1.379(4) . ?
C14 C13 1.385(4) . ?
C14 C15 1.379(4) . ?
C14 C17 1.502(5) . ?
C13 H13 0.9300 . ?
C13 C12 1.379(4) . ?
C9 H9 0.9300 . ?
C9 C8 1.370(6) . ?
C10' C9' 1.405(5) . ?
C12 H12 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.389(5) . ?
C15 H15 0.9300 . ?
C17 C18 1.474(5) . ?
C9' H9' 0.9300 . ?
C9' C8' 1.364(6) . ?
C18 C19 1.388(5) . ?
C18 C23 1.386(5) . ?
C7' H7' 0.9300 . ?
C7' C8' 1.386(5) . ?
C8' H8' 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.368(6) . ?
C23 H23 0.9300 . ?
C23 C22 1.366(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.392(6) . ?
C8 H8 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.365(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.374(7) . ?
C21 H21 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
C4 O1 C11 116.0(2) . . ?
C3 N2 C5' 124.1(2) . . ?
C5 N2 C3 126.9(2) . . ?
C5 N2 C5' 108.5(2) . . ?
C2 C2 C1 119.50(16) 2 . ?
C3 C2 C2 120.21(15) . 2 ?
C3 C2 C1 120.3(2) . . ?
O1 C4 C4 117.12(13) . 2 ?
O1 C4 C3 122.3(2) . . ?
C3 C4 C4 120.46(15) . 2 ?
C16 C11 O1 117.2(3) . . ?
C12 C11 O1 121.3(2) . . ?
C12 C11 C16 121.4(3) . . ?
C2 C3 N2 120.3(2) . . ?
C4 C3 N2 120.5(2) . . ?
C4 C3 C2 119.2(2) . . ?
N2 C5 C10 108.7(3) . . ?
C6 C5 N2 128.9(3) . . ?
C6 C5 C10 122.3(3) . . ?
C5 C10 C10' 107.0(3) . . ?
C9 C10 C5 119.5(3) . . ?
C9 C10 C10' 133.5(3) . . ?
N3 C1 C2 178.0(4) . . ?
C6' C5' N2 129.0(3) . . ?
C6' C5' C10' 123.0(3) . . ?
C10' C5' N2 108.0(3) . . ?
C5' C6' H6' 121.5 . . ?
C5' C6' C7' 117.1(3) . . ?
C7' C6' H6' 121.5 . . ?
C11 C16 H16 120.8 . . ?
C11 C16 C15 118.4(3) . . ?
C15 C16 H16 120.8 . . ?
C13 C14 C17 119.5(3) . . ?
C15 C14 C13 118.3(3) . . ?
C15 C14 C17 122.3(3) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 C14 120.8(3) . . ?
C12 C13 H13 119.6 . . ?
C10 C9 H9 120.7 . . ?
C8 C9 C10 118.6(3) . . ?
C8 C9 H9 120.7 . . ?
C5' C10' C10 107.8(3) . . ?
C9' C10' C10 133.9(3) . . ?
C9' C10' C5' 118.2(3) . . ?
C11 C12 C13 119.2(3) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C5 C6 H6 121.5 . . ?
C5 C6 C7 117.0(3) . . ?
C7 C6 H6 121.5 . . ?
C16 C15 H15 119.1 . . ?
C14 C15 C16 121.7(3) . . ?
C14 C15 H15 119.1 . . ?
O2 C17 C14 119.2(3) . . ?
O2 C17 C18 121.3(3) . . ?
C18 C17 C14 119.5(3) . . ?
C10' C9' H9' 120.6 . . ?
C8' C9' C10' 118.8(3) . . ?
C8' C9' H9' 120.6 . . ?
C19 C18 C17 119.5(3) . . ?
C23 C18 C17 121.6(3) . . ?
C23 C18 C19 118.7(4) . . ?
C6' C7' H7' 119.5 . . ?
C8' C7' C6' 120.9(4) . . ?
C8' C7' H7' 119.5 . . ?
C9' C8' C7' 121.9(4) . . ?
C9' C8' H8' 119.0 . . ?
C7' C8' H8' 119.0 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.3(4) . . ?
C20 C19 H19 119.9 . . ?
C18 C23 H23 119.9 . . ?
C22 C23 C18 120.1(4) . . ?
C22 C23 H23 119.9 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.1(4) . . ?
C8 C7 H7 119.4 . . ?
C9 C8 C7 121.5(3) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C23 C22 H22 119.5 . . ?
C21 C22 C23 120.9(5) . . ?
C21 C22 H22 119.5 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(4) . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 119.4(4) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?

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
O1 C4 C3 N2 0.2(4) . . . . ?
O1 C4 C3 C2 -178.0(2) . . . . ?
O1 C11 C16 C15 -178.9(3) . . . . ?
O1 C11 C12 C13 179.8(3) . . . . ?
N2 C5 C10 C9 -179.0(3) . . . . ?
N2 C5 C10 C10' 0.6(4) . . . . ?
N2 C5 C6 C7 179.6(3) . . . . ?
N2 C5' C6' C7' -179.5(3) . . . . ?
N2 C5' C10' C10 -0.8(4) . . . . ?
N2 C5' C10' C9' -180.0(3) . . . . ?
O2 C17 C18 C19 -27.7(5) . . . . ?
O2 C17 C18 C23 147.2(4) . . . . ?
C2 C2 C3 N2 178.9(3) 2 . . . ?
C2 C2 C3 C4 -2.9(5) 2 . . . ?
C4 O1 C11 C16 142.9(3) . . . . ?
C4 O1 C11 C12 -40.6(4) . . . . ?
C4 C4 C3 N2 176.1(3) 2 . . . ?
C4 C4 C3 C2 -2.2(5) 2 . . . ?
C11 O1 C4 C4 123.6(3) . . . 2 ?
C11 O1 C4 C3 -60.4(3) . . . . ?
C11 C16 C15 C14 -1.8(6) . . . . ?
C3 N2 C5 C10 -173.2(3) . . . . ?
C3 N2 C5 C6 5.9(5) . . . . ?
C3 N2 C5' C6' -7.8(5) . . . . ?
C3 N2 C5' C10' 173.5(3) . . . . ?
C5 N2 C3 C2 -67.4(4) . . . . ?
C5 N2 C3 C4 114.3(3) . . . . ?
C5 N2 C5' C6' 179.8(3) . . . . ?
C5 N2 C5' C10' 1.1(3) . . . . ?
C5 C10 C9 C8 -1.0(5) . . . . ?
C5 C10 C10' C5' 0.1(4) . . . . ?
C5 C10 C10' C9' 179.1(4) . . . . ?
C5 C6 C7 C8 0.3(6) . . . . ?
C10 C5 C6 C7 -1.3(5) . . . . ?
C10 C9 C8 C7 0.0(6) . . . . ?
C10 C10' C9' C8' -179.2(4) . . . . ?
C1 C2 C3 N2 -2.4(4) . . . . ?
C1 C2 C3 C4 175.9(3) . . . . ?
C5' N2 C3 C2 121.6(3) . . . . ?
C5' N2 C3 C4 -56.7(4) . . . . ?
C5' N2 C5 C10 -1.1(3) . . . . ?
C5' N2 C5 C6 178.1(3) . . . . ?
C5' C6' C7' C8' -0.3(6) . . . . ?
C5' C10' C9' C8' -0.3(5) . . . . ?
C6' C5' C10' C10 -179.5(3) . . . . ?
C6' C5' C10' C9' 1.2(5) . . . . ?
C6' C7' C8' C9' 1.2(7) . . . . ?
C16 C11 C12 C13 -3.8(5) . . . . ?
C14 C13 C12 C11 0.2(5) . . . . ?
C14 C17 C18 C19 154.4(3) . . . . ?
C14 C17 C18 C23 -30.7(5) . . . . ?
C13 C14 C15 C16 -1.7(6) . . . . ?
C13 C14 C17 O2 -30.8(5) . . . . ?
C13 C14 C17 C18 147.2(3) . . . . ?
C9 C10 C10' C5' 179.7(4) . . . . ?
C9 C10 C10' C9' -1.3(7) . . . . ?
C10' C10 C9 C8 179.5(4) . . . . ?
C10' C5' C6' C7' -1.0(5) . . . . ?
C10' C9' C8' C7' -0.9(6) . . . . ?
C12 C11 C16 C15 4.6(5) . . . . ?
C6 C5 C10 C9 1.7(5) . . . . ?
C6 C5 C10 C10' -178.6(3) . . . . ?
C6 C7 C8 C9 0.4(6) . . . . ?
C15 C14 C13 C12 2.4(5) . . . . ?
C15 C14 C17 O2 150.2(4) . . . . ?
C15 C14 C17 C18 -31.8(5) . . . . ?
C17 C14 C13 C12 -176.6(3) . . . . ?
C17 C14 C15 C16 177.3(3) . . . . ?
C17 C18 C19 C20 177.3(4) . . . . ?
C17 C18 C23 C22 -175.1(4) . . . . ?
C18 C19 C20 C21 -1.3(7) . . . . ?
C18 C23 C22 C21 -3.0(7) . . . . ?
C19 C18 C23 C22 -0.1(6) . . . . ?
C19 C20 C21 C22 -1.7(8) . . . . ?
C23 C18 C19 C20 2.2(6) . . . . ?
C23 C22 C21 C20 3.9(8) . . . . ?

_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 0.000 0.000 -0.405 777.6 108.0 ?
2 -0.003 0.417 0.104 1.4 0.0 ?
3 0.003 0.417 0.396 1.4 0.0 ?
4 -0.003 0.583 0.604 1.4 0.0 ?
5 0.003 0.583 0.896 1.4 0.0 ?
6 0.199 0.075 0.347 1.6 0.0 ?
7 0.500 0.500 -0.315 777.6 108.0 ?
8 0.199 0.925 0.847 1.6 0.0 ?
9 0.301 0.425 0.653 1.6 0.0 ?
10 0.301 0.575 0.153 1.6 0.0 ?
11 0.497 0.083 0.604 1.4 0.0 ?
12 0.497 0.917 0.104 1.4 0.0 ?
13 0.503 0.083 0.896 1.4 0.0 ?
14 0.503 0.917 0.396 1.4 0.0 ?
15 0.699 0.425 0.847 1.6 0.0 ?
16 0.699 0.575 0.347 1.6 0.0 ?
17 0.801 0.075 0.153 1.6 0.0 ?
18 0.801 0.925 0.653 1.6 0.0 ?

_smtbx_masks_void_probe_radius   0.6
_smtbx_masks_void_truncation_radius 0.6
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane AND hexane'
####################################################################### 
# 
# 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_CDBTPN
_database_code_depnum_ccdc_archive 'CCDC 2413935'
loop_
_audit_author_name
_audit_author_address
'manoj upadhyay'
;SHIV NADAR UNIVERSITY
India
;
_audit_update_record             
;
2025-01-01 deposited with the CCDC.	2025-02-24 downloaded from the CCDC.
;
_audit_creation_date             2024-04-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            CDBTPN
_chemical_name_systematic        
3,6-di(9H-carbazol-9-yl)-4,5-bis(4-(dibenzo[b,d]thiophene-2-carbonyl)phenoxy)phthalonitrile
_chemical_formula_moiety         'C70 H38 N4 O4 S2'
_chemical_formula_sum            'C70 H38 N4 O4 S2'
_chemical_formula_weight         1063.16
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   22.499(9)
_cell_length_b                   11.600(5)
_cell_length_c                   21.856(11)
_cell_angle_alpha                90
_cell_angle_beta                 100.493(16)
_cell_angle_gamma                90
_cell_volume                     5609(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9756
_cell_measurement_temperature    293.00
_cell_measurement_theta_max      24.8
_cell_measurement_theta_min      2.268
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.968
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_T_max  0.7434
_exptl_absorpt_correction_T_min  0.6135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0901 before and 0.0695 after correction.
The Ratio of minimum to maximum transmission is 0.8901.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            50757
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.472
_diffrn_reflns_theta_min         1.895
_diffrn_ambient_temperature      293.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.985
_reflns_Friedel_fraction_full    0.985
_reflns_Friedel_fraction_max     0.971
_reflns_number_gt                5665
_reflns_number_total             10175
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Flack x determined using 2359 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(4)
_refine_ls_extinction_coef       0.0078(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         10175
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1364
_refine_ls_R_factor_gt           0.0826
_refine_ls_restrained_S_all      1.092
_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)+(0.1571P)²+5.4866P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2280
_refine_ls_wR_factor_ref         0.3141
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C6A(H6A), C16'(H16'), C15'(H15'), C13'(H13'), C12'(H12'), C9A(H9A), C23(H23),
 C19(H19), C9'A(H9'A), C16(H16), C20(H20), C15(H15), C7(H7), C23'(H23'),
 C12(H12), C8'A(H8'A), C19'(H19'), C25'(H25'), C6'A(H6'A), C8A(H8A), C7A(H7A),
 C7'A(H7'A), C13(H13), C7'(H7'), C8(H8), C9(H9), C20'(H20'), C8'(H8'), C25(H25),
  C6'(H6'), C9'(H9'), C26'(H26'), C1A(H1A), C28'(H28'), C28(H28), C26(H26),
 C27'(H27'), C27(H27)
;
_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
S001 S 1.01017(15) 0.5970(3) 0.71193(18) 0.1170(11) Uani 1 1 d . . . . .
S1 S 0.00024(15) 0.6079(4) 0.34447(19) 0.1338(14) Uani 1 1 d . . . . .
O1 O 0.4452(3) 0.4311(6) 0.5247(3) 0.0919(19) Uani 1 1 d . . . . .
O2 O 0.2762(3) 0.5819(8) 0.2741(4) 0.107(2) Uani 1 1 d . . . . .
O1' O 0.5650(3) 0.4321(7) 0.5292(4) 0.103(2) Uani 1 1 d . . . . .
N2' N 0.6329(4) 0.2252(8) 0.5422(4) 0.088(2) Uani 1 1 d . . . . .
N2 N 0.3774(3) 0.2198(8) 0.5139(4) 0.088(2) Uani 1 1 d . . . . .
O2' O 0.7302(4) 0.6210(9) 0.7701(5) 0.119(3) Uani 1 1 d . . . . .
C14' C 0.6987(4) 0.5401(11) 0.6715(4) 0.090(3) Uani 1 1 d . . . . .
C5A C 0.3406(5) 0.2823(13) 0.5489(6) 0.114(4) Uani 1 1 d . . . . .
C10 C 0.2793(4) 0.2250(10) 0.4621(5) 0.088(3) Uani 1 1 d . . . . .
C10A C 0.2820(5) 0.2820(10) 0.5207(6) 0.097(3) Uani 1 1 d . . . . .
C2' C 0.5350(4) 0.1165(9) 0.5352(5) 0.086(3) Uani 1 1 d . . . . .
C6A C 0.3605(5) 0.3294(11) 0.6073(5) 0.093(3) Uani 1 1 d . . . . .
H6A H 0.400586 0.324870 0.627324 0.112 Uiso 1 1 calc R U . . .
C5 C 0.3394(4) 0.1900(10) 0.4571(5) 0.087(3) Uani 1 1 d . . . . .
C11 C 0.4001(4) 0.4609(8) 0.4726(5) 0.079(2) Uani 1 1 d . . . . .
C16' C 0.6581(4) 0.5308(9) 0.5612(5) 0.088(3) Uani 1 1 d . . . . .
H16' H 0.657744 0.553064 0.520252 0.106 Uiso 1 1 calc R U . . .
C15' C 0.7041(5) 0.5632(14) 0.6084(5) 0.112(4) Uani 1 1 d . . . . .
H15' H 0.738324 0.599628 0.599408 0.135 Uiso 1 1 calc R U . . .
C3' C 0.5690(4) 0.2197(8) 0.5377(5) 0.080(2) Uani 1 1 d . . . . .
C4' C 0.5348(4) 0.3239(8) 0.5329(5) 0.080(2) Uani 1 1 d . . . . .
C13' C 0.6497(5) 0.4840(12) 0.6836(5) 0.104(4) Uani 1 1 d . . . . .
H13' H 0.645150 0.474827 0.724803 0.124 Uiso 1 1 calc R U . . .
C17' C 0.7463(5) 0.5839(10) 0.7229(5) 0.089(3) Uani 1 1 d . . . . .
C3 C 0.4420(4) 0.2230(10) 0.5214(5) 0.087(3) Uani 1 1 d . . . . .
C2 C 0.4726(4) 0.1206(9) 0.5300(5) 0.087(3) Uani 1 1 d . . . . .
C24' C 1.0126(5) 0.7206(10) 0.7549(5) 0.095(3) Uani 1 1 d . . . . .
C5'A C 0.6729(4) 0.1987(10) 0.5981(5) 0.087(3) Uani 1 1 d . . . . .
C14 C 0.2600(5) 0.5601(11) 0.3245(6) 0.099(3) Uani 1 1 d . . . . .
C12' C 0.6060(5) 0.4395(11) 0.6368(6) 0.103(3) Uani 1 1 d . . . . .
H12' H 0.574300 0.395701 0.646279 0.124 Uiso 1 1 calc R U . . .
C1 C 0.4410(5) 0.0132(12) 0.5272(7) 0.109(4) Uani 1 1 d . . . . .
C9A C 0.2404(6) 0.3358(13) 0.5492(9) 0.121(5) Uani 1 1 d . . . . .
H9A H 0.200825 0.340000 0.527526 0.145 Uiso 1 1 calc R U . . .
N3 N 0.4195(5) -0.0758(13) 0.5334(8) 0.144(5) Uani 1 1 d . . . . .
C18 C 0.1967(5) 0.5702(11) 0.3320(6) 0.098(3) Uani 1 1 d . . . . .
C23 C 0.1570(5) 0.6356(13) 0.2921(6) 0.109(4) Uani 1 1 d . . . . .
H23 H 0.170575 0.674126 0.259986 0.131 Uiso 1 1 calc R U . . .
C19 C 0.1770(6) 0.5024(10) 0.3772(6) 0.101(3) Uani 1 1 d . . . . .
H19 H 0.203031 0.454267 0.403592 0.121 Uiso 1 1 calc R U . . .
C9'A C 0.7796(6) 0.2168(12) 0.6404(8) 0.117(4) Uani 1 1 d . . . . .
H9'A H 0.818695 0.234905 0.635231 0.141 Uiso 1 1 calc R U . . .
C18' C 0.8105(5) 0.5872(10) 0.7176(5) 0.089(3) Uani 1 1 d . . . . .
C10' C 0.7269(4) 0.2769(9) 0.5295(6) 0.091(3) Uani 1 1 d . . . . .
C21 C 0.0752(6) 0.5862(15) 0.3431(6) 0.115(4) Uani 1 1 d . . . . .
C013 C 0.7305(5) 0.2276(9) 0.5936(5) 0.092(3) Uani 1 1 d . . . . .
C22' C 0.9099(5) 0.6704(10) 0.7444(5) 0.096(3) Uani 1 1 d . . . . .
C22 C 0.0963(5) 0.6470(12) 0.2978(6) 0.104(3) Uani 1 1 d . . . . .
C16 C 0.4037(5) 0.4206(10) 0.4131(5) 0.091(3) Uani 1 1 d . . . . .
H16 H 0.434967 0.373250 0.405703 0.110 Uiso 1 1 calc R U . . .
C1' C 0.5674(5) 0.0138(15) 0.5425(7) 0.118(4) Uani 1 1 d . . . . .
C20 C 0.1136(7) 0.5119(13) 0.3802(7) 0.117(4) Uani 1 1 d . . . . .
H20 H 0.098076 0.465844 0.408372 0.141 Uiso 1 1 calc R U . . .
C4 C 0.6644(5) 0.2724(10) 0.4999(5) 0.089(3) Uani 1 1 d . . . . .
C15 C 0.3573(5) 0.4559(11) 0.3655(6) 0.100(3) Uani 1 1 d . . . . .
H15 H 0.357830 0.432721 0.324906 0.120 Uiso 1 1 calc R U . . .
C11' C 0.6104(5) 0.4609(11) 0.5776(6) 0.094(3) Uani 1 1 d . . . . .
C29' C 0.9597(7) 0.7498(16) 0.7717(8) 0.132(5) Uani 1 1 d . . . . .
C6 C 0.4721(4) 0.3245(10) 0.5253(5) 0.085(3) Uani 1 1 d . . . . .
C7 C 0.3524(6) 0.1320(11) 0.4078(6) 0.098(3) Uani 1 1 d . . . . .
H7 H 0.391583 0.106111 0.408014 0.118 Uiso 1 1 calc R U . . .
C23' C 0.8491(5) 0.6678(9) 0.7488(6) 0.096(3) Uani 1 1 d . . . . .
H23' H 0.834196 0.722101 0.773462 0.115 Uiso 1 1 calc R U . . .
N3' N 0.5952(5) -0.0730(10) 0.5525(8) 0.140(5) Uani 1 1 d . . . . .
C12 C 0.3541(5) 0.5241(11) 0.4858(6) 0.100(3) Uani 1 1 d . . . . .
H12 H 0.352383 0.544381 0.526584 0.120 Uiso 1 1 calc R U . . .
C8'A C 0.7662(8) 0.1764(14) 0.6966(8) 0.133(5) Uani 1 1 d . . . . .
H8'A H 0.797337 0.165515 0.730416 0.159 Uiso 1 1 calc R U . . .
C19' C 0.8352(5) 0.5023(10) 0.6827(5) 0.093(3) Uani 1 1 d . . . . .
H19' H 0.809780 0.445788 0.662164 0.112 Uiso 1 1 calc R U . . .
C25' C 1.0651(6) 0.7828(16) 0.7787(8) 0.140(6) Uani 1 1 d . . . . .
H25' H 1.102386 0.761039 0.769745 0.167 Uiso 1 1 calc R U . . .
C21' C 0.9326(5) 0.5880(11) 0.7121(5) 0.097(3) Uani 1 1 d . . . . .
C6'A C 0.6607(6) 0.1599(12) 0.6535(7) 0.113(4) Uani 1 1 d . . . . .
H6'A H 0.621891 0.139066 0.658249 0.135 Uiso 1 1 calc R U . . .
C8A C 0.2519(7) 0.3814(17) 0.6040(8) 0.138(6) Uani 1 1 d . . . . .
H8A H 0.221371 0.410365 0.623080 0.166 Uiso 1 1 calc R U . . .
C17 C 0.3093(5) 0.5264(10) 0.3777(5) 0.087(3) Uani 1 1 d . . . . .
C7A C 0.3155(6) 0.3851(13) 0.6346(6) 0.117(4) Uani 1 1 d . . . . .
H7A H 0.326453 0.424204 0.672094 0.140 Uiso 1 1 calc R U . . .
C7'A C 0.7096(7) 0.1531(12) 0.7025(6) 0.116(4) Uani 1 1 d . . . . .
H7'A H 0.702330 0.131286 0.741399 0.139 Uiso 1 1 calc R U . . .
C13 C 0.3076(5) 0.5594(9) 0.4355(6) 0.088(3) Uani 1 1 d . . . . .
H13 H 0.276078 0.605625 0.443366 0.106 Uiso 1 1 calc R U . . .
C7' C 0.6873(7) 0.3536(13) 0.4103(7) 0.116(4) Uani 1 1 d . . . . .
H7' H 0.675629 0.378679 0.369466 0.139 Uiso 1 1 calc R U . . .
C8 C 0.3080(7) 0.1114(16) 0.3574(6) 0.132(5) Uani 1 1 d . . . . .
H8 H 0.317907 0.075700 0.322523 0.159 Uiso 1 1 calc R U . . .
C24 C 0.0504(6) 0.7226(11) 0.2675(9) 0.130(5) Uani 1 1 d . . . . .
C9 C 0.2346(5) 0.2018(11) 0.4075(6) 0.103(4) Uani 1 1 d . . . . .
H9 H 0.195190 0.227348 0.405777 0.124 Uiso 1 1 calc R U . . .
C20' C 0.8944(5) 0.5007(16) 0.6782(7) 0.134(6) Uani 1 1 d . . . . .
H20' H 0.909813 0.445730 0.654295 0.161 Uiso 1 1 calc R U . . .
C8' C 0.7434(7) 0.3650(12) 0.4357(8) 0.125(5) Uani 1 1 d . . . . .
H8' H 0.768353 0.401610 0.412201 0.150 Uiso 1 1 calc R U . . .
C25 C 0.0503(5) 0.7791(13) 0.2114(9) 0.137(6) Uani 1 1 d . . . . .
H25 H 0.083855 0.772918 0.192295 0.165 Uiso 1 1 calc R U . . .
C6' C 0.6437(7) 0.3075(13) 0.4391(6) 0.114(4) Uani 1 1 d . . . . .
H6' H 0.603569 0.300167 0.419498 0.137 Uiso 1 1 calc R U . . .
C9' C 0.7719(6) 0.3255(11) 0.4985(7) 0.111(4) Uani 1 1 d . . . . .
H9' H 0.812844 0.331324 0.515315 0.133 Uiso 1 1 calc R U . . .
C26' C 1.0599(7) 0.8789(15) 0.8166(7) 0.133(5) Uani 1 1 d . . . . .
H26' H 1.094491 0.915333 0.837559 0.159 Uiso 1 1 calc R U . . .
C1A C 0.2494(7) 0.1421(16) 0.3572(6) 0.127(5) Uani 1 1 d . . . . .
H1A H 0.219447 0.123094 0.323475 0.152 Uiso 1 1 calc R U . . .
C28' C 0.9497(6) 0.8519(14) 0.8012(8) 0.130(4) Uani 1 1 d . . . . .
H28' H 0.911412 0.874636 0.806754 0.155 Uiso 1 1 calc R U . . .
C28 C -0.0572(7) 0.7677(19) 0.2604(10) 0.149(6) Uani 1 1 d . . . . .
H28 H -0.091062 0.768556 0.279328 0.178 Uiso 1 1 calc R U . . .
C26 C 0.0010(7) 0.8449(15) 0.1829(9) 0.147(6) Uani 1 1 d . . . . .
H26 H 0.003736 0.894634 0.150188 0.177 Uiso 1 1 calc R U . . .
C29 C -0.0076(5) 0.7056(12) 0.2814(7) 0.118(4) Uani 1 1 d . . . . .
C27' C 1.0027(7) 0.9201(18) 0.8227(10) 0.165(7) Uani 1 1 d . . . . .
H27' H 0.999014 0.991718 0.840749 0.198 Uiso 1 1 calc R U . . .
C27 C -0.0527(6) 0.8323(16) 0.2061(17) 0.215(13) Uani 1 1 d . . . . .
H27 H -0.087365 0.868155 0.184809 0.258 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
S001 C24' 1.710(13) . ?
S001 C21' 1.748(13) . ?
S1 C21 1.710(14) . ?
S1 C29 1.768(17) . ?
O1 C11 1.422(11) . ?
O1 C6 1.376(13) . ?
O2 C14 1.246(14) . ?
O1' C4' 1.436(12) . ?
O1' C11' 1.371(13) . ?
N2' C3' 1.425(13) . ?
N2' C5'A 1.412(14) . ?
N2' C4 1.376(15) . ?
N2 C5A 1.423(14) . ?
N2 C5 1.416(13) . ?
N2 C3 1.434(12) . ?
O2' C17' 1.232(14) . ?
C14' C15' 1.433(16) . ?
C14' C13' 1.347(15) . ?
C14' C17' 1.492(15) . ?
C5A C10A 1.350(17) . ?
C5A C6A 1.386(17) . ?
C10 C10A 1.432(17) . ?
C10 C5 1.435(13) . ?
C10 C9 1.438(16) . ?
C10A C9A 1.367(19) . ?
C2' C3' 1.417(14) . ?
C2' C2 1.388(10) . ?
C2' C1' 1.391(19) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.420(17) . ?
C5 C7 1.348(16) . ?
C11 C16 1.398(14) . ?
C11 C12 1.343(15) . ?
C16' H16' 0.9300 . ?
C16' C15' 1.374(15) . ?
C16' C11' 1.441(15) . ?
C15' H15' 0.9300 . ?
C3' C4' 1.426(14) . ?
C4' C6 1.389(10) . ?
C13' H13' 0.9300 . ?
C13' C12' 1.383(16) . ?
C17' C18' 1.471(15) . ?
C3 C2 1.368(15) . ?
C3 C6 1.354(16) . ?
C2 C1 1.430(17) . ?
C24' C29' 1.350(18) . ?
C24' C25' 1.401(18) . ?
C5'A C013 1.361(15) . ?
C5'A C6'A 1.366(18) . ?
C14 C18 1.467(16) . ?
C14 C17 1.505(17) . ?
C12' H12' 0.9300 . ?
C12' C11' 1.340(17) . ?
C1 N3 1.159(16) . ?
C9A H9A 0.9300 . ?
C9A C8A 1.29(2) . ?
C18 C23 1.361(16) . ?
C18 C19 1.396(17) . ?
C23 H23 0.9300 . ?
C23 C22 1.398(16) . ?
C19 H19 0.9300 . ?
C19 C20 1.445(18) . ?
C9'A H9'A 0.9300 . ?
C9'A C013 1.368(16) . ?
C9'A C8'A 1.40(2) . ?
C18' C23' 1.370(15) . ?
C18' C19' 1.419(15) . ?
C10' C013 1.502(17) . ?
C10' C4 1.436(15) . ?
C10' C9' 1.433(17) . ?
C21 C22 1.370(19) . ?
C21 C20 1.38(2) . ?
C22' C29' 1.49(2) . ?
C22' C23' 1.390(16) . ?
C22' C21' 1.343(16) . ?
C22 C24 1.424(18) . ?
C16 H16 0.9300 . ?
C16 C15 1.394(15) . ?
C1' N3' 1.184(18) . ?
C20 H20 0.9300 . ?
C4 C6' 1.388(18) . ?
C15 H15 0.9300 . ?
C15 C17 1.418(15) . ?
C29' C28' 1.39(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.367(18) . ?
C23' H23' 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.432(15) . ?
C8'A H8'A 0.9300 . ?
C8'A C7'A 1.33(2) . ?
C19' H19' 0.9300 . ?
C19' C20' 1.354(16) . ?
C25' H25' 0.9300 . ?
C25' C26' 1.41(2) . ?
C21' C20' 1.443(19) . ?
C6'A H6'A 0.9300 . ?
C6'A C7'A 1.39(2) . ?
C8A H8A 0.9300 . ?
C8A C7A 1.47(2) . ?
C17 C13 1.327(16) . ?
C7A H7A 0.9300 . ?
C7'A H7'A 0.9300 . ?
C13 H13 0.9300 . ?
C7' H7' 0.9300 . ?
C7' C8' 1.290(19) . ?
C7' C6' 1.366(18) . ?
C8 H8 0.9300 . ?
C8 C1A 1.36(2) . ?
C24 C25 1.39(2) . ?
C24 C29 1.406(18) . ?
C9 H9 0.9300 . ?
C9 C1A 1.39(2) . ?
C20' H20' 0.9300 . ?
C8' H8' 0.9300 . ?
C8' C9' 1.48(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.394(19) . ?
C6' H6' 0.9300 . ?
C9' H9' 0.9300 . ?
C26' H26' 0.9300 . ?
C26' C27' 1.40(2) . ?
C1A H1A 0.9300 . ?
C28' H28' 0.9300 . ?
C28' C27' 1.44(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.34(2) . ?
C28 C27 1.42(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.40(3) . ?
C27' H27' 0.9300 . ?
C27 H27 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
C24' S001 C21' 88.9(6) . . ?
C21 S1 C29 92.3(7) . . ?
C6 O1 C11 118.3(8) . . ?
C11' O1' C4' 117.6(8) . . ?
C5'A N2' C3' 121.7(8) . . ?
C4 N2' C3' 127.4(8) . . ?
C4 N2' C5'A 110.1(8) . . ?
C5A N2 C3 127.1(9) . . ?
C5 N2 C5A 106.1(8) . . ?
C5 N2 C3 123.0(8) . . ?
C15' C14' C17' 119.1(9) . . ?
C13' C14' C15' 119.7(9) . . ?
C13' C14' C17' 121.1(10) . . ?
C10A C5A N2 111.6(11) . . ?
C10A C5A C6A 123.1(11) . . ?
C6A C5A N2 125.0(10) . . ?
C10A C10 C5 108.1(8) . . ?
C10A C10 C9 137.5(10) . . ?
C5 C10 C9 114.2(11) . . ?
C5A C10A C10 106.8(10) . . ?
C5A C10A C9A 118.9(14) . . ?
C9A C10A C10 134.2(12) . . ?
C2 C2' C3' 120.4(10) . . ?
C2 C2' C1' 122.8(11) . . ?
C1' C2' C3' 116.7(10) . . ?
C5A C6A H6A 122.2 . . ?
C5A C6A C7A 115.5(11) . . ?
C7A C6A H6A 122.2 . . ?
N2 C5 C10 106.9(9) . . ?
C7 C5 N2 129.7(9) . . ?
C7 C5 C10 123.2(10) . . ?
C16 C11 O1 120.7(9) . . ?
C12 C11 O1 115.3(9) . . ?
C12 C11 C16 124.0(9) . . ?
C15' C16' H16' 121.3 . . ?
C15' C16' C11' 117.5(11) . . ?
C11' C16' H16' 121.3 . . ?
C14' C15' H15' 120.4 . . ?
C16' C15' C14' 119.2(10) . . ?
C16' C15' H15' 120.4 . . ?
N2' C3' C4' 119.4(8) . . ?
C2' C3' N2' 124.9(9) . . ?
C2' C3' C4' 115.6(9) . . ?
C3' C4' O1' 119.4(8) . . ?
C6 C4' O1' 117.9(10) . . ?
C6 C4' C3' 122.4(10) . . ?
C14' C13' H13' 119.0 . . ?
C14' C13' C12' 122.1(11) . . ?
C12' C13' H13' 119.0 . . ?
O2' C17' C14' 118.0(10) . . ?
O2' C17' C18' 120.0(10) . . ?
C18' C17' C14' 122.0(10) . . ?
C2 C3 N2 117.9(10) . . ?
C6 C3 N2 121.0(9) . . ?
C6 C3 C2 120.9(9) . . ?
C2' C2 C1 117.4(11) . . ?
C3 C2 C2' 121.1(10) . . ?
C3 C2 C1 121.1(9) . . ?
C29' C24' S001 114.7(11) . . ?
C29' C24' C25' 119.7(13) . . ?
C25' C24' S001 125.1(11) . . ?
C013 C5'A N2' 110.4(10) . . ?
C013 C5'A C6'A 119.5(11) . . ?
C6'A C5'A N2' 129.8(10) . . ?
O2 C14 C18 121.9(11) . . ?
O2 C14 C17 116.2(10) . . ?
C18 C14 C17 121.8(10) . . ?
C13' C12' H12' 120.7 . . ?
C11' C12' C13' 118.6(11) . . ?
C11' C12' H12' 120.7 . . ?
N3 C1 C2 170.5(17) . . ?
C10A C9A H9A 117.6 . . ?
C8A C9A C10A 124.8(15) . . ?
C8A C9A H9A 117.6 . . ?
C23 C18 C14 120.7(11) . . ?
C23 C18 C19 120.7(11) . . ?
C19 C18 C14 118.3(11) . . ?
C18 C23 H23 118.9 . . ?
C18 C23 C22 122.2(11) . . ?
C22 C23 H23 118.9 . . ?
C18 C19 H19 122.2 . . ?
C18 C19 C20 115.6(12) . . ?
C20 C19 H19 122.2 . . ?
C013 C9'A H9'A 122.8 . . ?
C013 C9'A C8'A 114.4(14) . . ?
C8'A C9'A H9'A 122.8 . . ?
C23' C18' C17' 121.4(10) . . ?
C23' C18' C19' 117.8(10) . . ?
C19' C18' C17' 120.7(10) . . ?
C4 C10' C013 106.8(9) . . ?
C9' C10' C013 131.9(11) . . ?
C9' C10' C4 121.3(12) . . ?
C22 C21 S1 114.2(11) . . ?
C22 C21 C20 119.0(12) . . ?
C20 C21 S1 126.7(11) . . ?
C5'A C013 C9'A 125.0(13) . . ?
C5'A C013 C10' 105.7(9) . . ?
C9'A C013 C10' 129.2(12) . . ?
C23' C22' C29' 131.6(11) . . ?
C21' C22' C29' 108.7(11) . . ?
C21' C22' C23' 119.7(11) . . ?
C23 C22 C24 130.9(14) . . ?
C21 C22 C23 119.3(12) . . ?
C21 C22 C24 109.5(12) . . ?
C11 C16 H16 122.1 . . ?
C15 C16 C11 115.7(10) . . ?
C15 C16 H16 122.1 . . ?
N3' C1' C2' 176.1(17) . . ?
C19 C20 H20 118.6 . . ?
C21 C20 C19 122.7(13) . . ?
C21 C20 H20 118.6 . . ?
N2' C4 C10' 107.1(10) . . ?
N2' C4 C6' 129.5(10) . . ?
C6' C4 C10' 123.4(11) . . ?
C16 C15 H15 119.2 . . ?
C16 C15 C17 121.5(11) . . ?
C17 C15 H15 119.2 . . ?
O1' C11' C16' 115.4(10) . . ?
C12' C11' O1' 121.7(10) . . ?
C12' C11' C16' 122.2(10) . . ?
C24' C29' C22' 111.8(13) . . ?
C24' C29' C28' 124.5(15) . . ?
C28' C29' C22' 122.8(13) . . ?
O1 C6 C4' 116.2(10) . . ?
C3 C6 O1 124.5(9) . . ?
C3 C6 C4' 119.3(10) . . ?
C5 C7 H7 120.1 . . ?
C5 C7 C8 119.9(12) . . ?
C8 C7 H7 120.1 . . ?
C18' C23' C22' 121.5(10) . . ?
C18' C23' H23' 119.3 . . ?
C22' C23' H23' 119.3 . . ?
C11 C12 H12 120.8 . . ?
C11 C12 C13 118.4(11) . . ?
C13 C12 H12 120.8 . . ?
C9'A C8'A H8'A 119.4 . . ?
C7'A C8'A C9'A 121.1(13) . . ?
C7'A C8'A H8'A 119.4 . . ?
C18' C19' H19' 118.8 . . ?
C20' C19' C18' 122.4(11) . . ?
C20' C19' H19' 118.8 . . ?
C24' C25' H25' 120.9 . . ?
C24' C25' C26' 118.1(14) . . ?
C26' C25' H25' 120.9 . . ?
C22' C21' S001 115.7(10) . . ?
C22' C21' C20' 121.4(11) . . ?
C20' C21' S001 122.8(9) . . ?
C5'A C6'A H6'A 121.8 . . ?
C5'A C6'A C7'A 116.3(12) . . ?
C7'A C6'A H6'A 121.8 . . ?
C9A C8A H8A 121.6 . . ?
C9A C8A C7A 116.8(12) . . ?
C7A C8A H8A 121.6 . . ?
C15 C17 C14 119.0(11) . . ?
C13 C17 C14 121.1(10) . . ?
C13 C17 C15 119.9(11) . . ?
C6A C7A C8A 120.4(13) . . ?
C6A C7A H7A 119.8 . . ?
C8A C7A H7A 119.8 . . ?
C8'A C7'A C6'A 123.4(14) . . ?
C8'A C7'A H7'A 118.3 . . ?
C6'A C7'A H7'A 118.3 . . ?
C12 C13 H13 119.8 . . ?
C17 C13 C12 120.3(11) . . ?
C17 C13 H13 119.8 . . ?
C8' C7' H7' 117.6 . . ?
C8' C7' C6' 124.8(15) . . ?
C6' C7' H7' 117.6 . . ?
C7 C8 H8 119.3 . . ?
C1A C8 C7 121.5(14) . . ?
C1A C8 H8 119.3 . . ?
C25 C24 C22 125.8(14) . . ?
C25 C24 C29 113.8(13) . . ?
C29 C24 C22 115.9(13) . . ?
C10 C9 H9 119.4 . . ?
C1A C9 C10 121.2(11) . . ?
C1A C9 H9 119.4 . . ?
C19' C20' C21' 117.1(11) . . ?
C19' C20' H20' 121.5 . . ?
C21' C20' H20' 121.5 . . ?
C7' C8' H8' 116.8 . . ?
C7' C8' C9' 126.4(13) . . ?
C9' C8' H8' 116.8 . . ?
C24 C25 H25 119.2 . . ?
C24 C25 C26 121.7(15) . . ?
C26 C25 H25 119.2 . . ?
C4 C6' H6' 122.8 . . ?
C7' C6' C4 114.3(13) . . ?
C7' C6' H6' 122.8 . . ?
C10' C9' C8' 109.6(12) . . ?
C10' C9' H9' 125.2 . . ?
C8' C9' H9' 125.2 . . ?
C25' C26' H26' 119.9 . . ?
C27' C26' C25' 120.2(14) . . ?
C27' C26' H26' 119.9 . . ?
C8 C1A C9 119.8(12) . . ?
C8 C1A H1A 120.1 . . ?
C9 C1A H1A 120.1 . . ?
C29' C28' H28' 122.3 . . ?
C29' C28' C27' 115.3(15) . . ?
C27' C28' H28' 122.3 . . ?
C29 C28 H28 123.6 . . ?
C29 C28 C27 112.8(17) . . ?
C27 C28 H28 123.6 . . ?
C25 C26 H26 121.6 . . ?
C25 C26 C27 116.7(19) . . ?
C27 C26 H26 121.6 . . ?
C24 C29 S1 107.1(10) . . ?
C28 C29 S1 124.8(13) . . ?
C28 C29 C24 126.8(17) . . ?
C26' C27' C28' 120.2(17) . . ?
C26' C27' H27' 119.9 . . ?
C28' C27' H27' 119.9 . . ?
C28 C27 H27 118.2 . . ?
C26 C27 C28 123.6(16) . . ?
C26 C27 H27 118.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S001 C24' C29' C22' -4.2(18) . . . . ?
S001 C24' C29' C28' -173.4(15) . . . . ?
S001 C24' C25' C26' -176.0(13) . . . . ?
S001 C21' C20' C19' 179.2(11) . . . . ?
S1 C21 C22 C23 -179.7(11) . . . . ?
S1 C21 C22 C24 6.1(16) . . . . ?
S1 C21 C20 C19 -177.7(11) . . . . ?
O1 C11 C16 C15 -179.5(10) . . . . ?
O1 C11 C12 C13 178.7(9) . . . . ?
O2 C14 C18 C23 -20(2) . . . . ?
O2 C14 C18 C19 153.7(13) . . . . ?
O2 C14 C17 C15 -38.2(16) . . . . ?
O2 C14 C17 C13 143.5(12) . . . . ?
O1' C4' C6 O1 -9.9(11) . . . . ?
O1' C4' C6 C3 172.5(10) . . . . ?
N2' C3' C4' O1' 3.5(14) . . . . ?
N2' C3' C4' C6 176.8(8) . . . . ?
N2' C5'A C013 C9'A 177.5(11) . . . . ?
N2' C5'A C013 C10' 0.1(12) . . . . ?
N2' C5'A C6'A C7'A -173.3(12) . . . . ?
N2' C4 C6' C7' 178.5(12) . . . . ?
N2 C5A C10A C10 -4.5(16) . . . . ?
N2 C5A C10A C9A 178.3(12) . . . . ?
N2 C5A C6A C7A -178.0(13) . . . . ?
N2 C5 C7 C8 179.2(13) . . . . ?
N2 C3 C2 C2' 177.6(9) . . . . ?
N2 C3 C2 C1 4.3(17) . . . . ?
N2 C3 C6 O1 2.2(16) . . . . ?
N2 C3 C6 C4' 179.7(8) . . . . ?
O2' C17' C18' C23' -26.9(18) . . . . ?
O2' C17' C18' C19' 149.4(12) . . . . ?
C14' C13' C12' C11' -5(2) . . . . ?
C14' C17' C18' C23' 151.0(12) . . . . ?
C14' C17' C18' C19' -32.7(16) . . . . ?
C5A N2 C5 C10 -5.9(13) . . . . ?
C5A N2 C5 C7 179.1(13) . . . . ?
C5A N2 C3 C2 125.9(13) . . . . ?
C5A N2 C3 C6 -48.4(17) . . . . ?
C5A C10A C9A C8A -5(2) . . . . ?
C5A C6A C7A C8A 5.5(19) . . . . ?
C10 C10A C9A C8A 178.8(15) . . . . ?
C10 C5 C7 C8 5(2) . . . . ?
C10 C9 C1A C8 -5(2) . . . . ?
C10A C5A C6A C7A -4(2) . . . . ?
C10A C10 C5 N2 3.4(13) . . . . ?
C10A C10 C5 C7 178.8(11) . . . . ?
C10A C10 C9 C1A 179.3(15) . . . . ?
C10A C9A C8A C7A 6(2) . . . . ?
C2' C3' C4' O1' -174.3(10) . . . . ?
C2' C3' C4' C6 -0.9(14) . . . . ?
C6A C5A C10A C10 -179.2(13) . . . . ?
C6A C5A C10A C9A 4(2) . . . . ?
C5 N2 C5A C10A 6.6(15) . . . . ?
C5 N2 C5A C6A -178.8(14) . . . . ?
C5 N2 C3 C2 -79.3(14) . . . . ?
C5 N2 C3 C6 106.4(12) . . . . ?
C5 C10 C10A C5A 0.6(14) . . . . ?
C5 C10 C10A C9A 177.2(14) . . . . ?
C5 C10 C9 C1A 5.0(18) . . . . ?
C5 C7 C8 C1A -4(2) . . . . ?
C11 O1 C6 C4' 124.5(9) . . . . ?
C11 O1 C6 C3 -58.0(14) . . . . ?
C11 C16 C15 C17 -1.2(17) . . . . ?
C11 C12 C13 C17 2.4(17) . . . . ?
C15' C14' C13' C12' 5(2) . . . . ?
C15' C14' C17' O2' 141.4(13) . . . . ?
C15' C14' C17' C18' -36.6(17) . . . . ?
C15' C16' C11' O1' 179.0(12) . . . . ?
C15' C16' C11' C12' 8(2) . . . . ?
C3' N2' C5'A C013 -170.4(9) . . . . ?
C3' N2' C5'A C6'A 3.6(19) . . . . ?
C3' N2' C4 C10' 169.6(9) . . . . ?
C3' N2' C4 C6' -12.4(19) . . . . ?
C3' C2' C2 C3 6.0(15) . . . . ?
C3' C2' C2 C1 179.5(12) . . . . ?
C3' C4' C6 O1 176.6(10) . . . . ?
C3' C4' C6 C3 -1.0(13) . . . . ?
C4' O1' C11' C16' 149.2(10) . . . . ?
C4' O1' C11' C12' -40.0(17) . . . . ?
C13' C14' C15' C16' 2(2) . . . . ?
C13' C14' C17' O2' -35.7(18) . . . . ?
C13' C14' C17' C18' 146.4(12) . . . . ?
C13' C12' C11' O1' -171.7(12) . . . . ?
C13' C12' C11' C16' -2(2) . . . . ?
C17' C14' C15' C16' -175.0(12) . . . . ?
C17' C14' C13' C12' -177.9(12) . . . . ?
C17' C18' C23' C22' 179.3(11) . . . . ?
C17' C18' C19' C20' -178.1(13) . . . . ?
C3 N2 C5A C10A 164.8(12) . . . . ?
C3 N2 C5A C6A -21(2) . . . . ?
C3 N2 C5 C10 -165.2(10) . . . . ?
C3 N2 C5 C7 19.8(19) . . . . ?
C2 C2' C3' N2' -179.1(9) . . . . ?
C2 C2' C3' C4' -1.5(15) . . . . ?
C2 C3 C6 O1 -172.0(10) . . . . ?
C2 C3 C6 C4' 5.5(16) . . . . ?
C24' S001 C21' C22' -2.2(10) . . . . ?
C24' S001 C21' C20' 175.7(13) . . . . ?
C24' C29' C28' C27' -10(3) . . . . ?
C24' C25' C26' C27' -9(3) . . . . ?
C5'A N2' C3' C2' -73.5(14) . . . . ?
C5'A N2' C3' C4' 108.9(12) . . . . ?
C5'A N2' C4 C10' -0.2(12) . . . . ?
C5'A N2' C4 C6' 177.8(12) . . . . ?
C5'A C6'A C7'A C8'A -4(2) . . . . ?
C14 C18 C23 C22 179.8(13) . . . . ?
C14 C18 C19 C20 -177.0(11) . . . . ?
C14 C17 C13 C12 178.3(11) . . . . ?
C9A C8A C7A C6A -7(2) . . . . ?
C18 C14 C17 C15 143.8(12) . . . . ?
C18 C14 C17 C13 -34.6(17) . . . . ?
C18 C23 C22 C21 -3(2) . . . . ?
C18 C23 C22 C24 169.7(16) . . . . ?
C18 C19 C20 C21 -3(2) . . . . ?
C23 C18 C19 C20 -3.1(19) . . . . ?
C23 C22 C24 C25 21(3) . . . . ?
C23 C22 C24 C29 176.0(15) . . . . ?
C19 C18 C23 C22 6(2) . . . . ?
C9'A C8'A C7'A C6'A 4(2) . . . . ?
C18' C19' C20' C21' 2(2) . . . . ?
C10' C4 C6' C7' -3.8(19) . . . . ?
C21 S1 C29 C24 -5.3(12) . . . . ?
C21 S1 C29 C28 -173.3(15) . . . . ?
C21 C22 C24 C25 -165.5(16) . . . . ?
C21 C22 C24 C29 -11(2) . . . . ?
C013 C5'A C6'A C7'A 0.2(19) . . . . ?
C013 C9'A C8'A C7'A -1(2) . . . . ?
C013 C10' C4 N2' 0.2(11) . . . . ?
C013 C10' C4 C6' -177.9(11) . . . . ?
C013 C10' C9' C8' -178.1(11) . . . . ?
C22' C29' C28' C27' -177.6(17) . . . . ?
C22' C21' C20' C19' -3(2) . . . . ?
C22 C21 C20 C19 6(2) . . . . ?
C22 C24 C25 C26 175.1(16) . . . . ?
C22 C24 C29 S1 10.1(18) . . . . ?
C22 C24 C29 C28 177.7(17) . . . . ?
C16 C11 C12 C13 -4.5(18) . . . . ?
C16 C15 C17 C14 -179.0(11) . . . . ?
C16 C15 C17 C13 -0.6(18) . . . . ?
C1' C2' C3' N2' 5.1(16) . . . . ?
C1' C2' C3' C4' -177.3(11) . . . . ?
C1' C2' C2 C3 -178.5(12) . . . . ?
C1' C2' C2 C1 -5.0(16) . . . . ?
C20 C21 C22 C23 -3(2) . . . . ?
C20 C21 C22 C24 -176.9(14) . . . . ?
C4 N2' C3' C2' 117.8(12) . . . . ?
C4 N2' C3' C4' -59.8(14) . . . . ?
C4 N2' C5'A C013 0.0(13) . . . . ?
C4 N2' C5'A C6'A 174.0(13) . . . . ?
C4 C10' C013 C5'A -0.2(11) . . . . ?
C4 C10' C013 C9'A -177.5(12) . . . . ?
C4 C10' C9' C8' -0.5(16) . . . . ?
C15 C17 C13 C12 0.0(17) . . . . ?
C11' O1' C4' C3' -59.3(14) . . . . ?
C11' O1' C4' C6 127.0(10) . . . . ?
C11' C16' C15' C14' -8(2) . . . . ?
C29' C24' C25' C26' -4(2) . . . . ?
C29' C22' C23' C18' 178.1(15) . . . . ?
C29' C22' C21' S001 0.3(15) . . . . ?
C29' C22' C21' C20' -177.6(14) . . . . ?
C29' C28' C27' C26' -4(3) . . . . ?
C6 O1 C11 C16 -33.3(13) . . . . ?
C6 O1 C11 C12 143.7(10) . . . . ?
C6 C3 C2 C2' -8.0(17) . . . . ?
C6 C3 C2 C1 178.7(12) . . . . ?
C7 C8 C1A C9 4(3) . . . . ?
C23' C18' C19' C20' -1.7(19) . . . . ?
C23' C22' C29' C24' -179.7(13) . . . . ?
C23' C22' C29' C28' -10(3) . . . . ?
C23' C22' C21' S001 -177.8(10) . . . . ?
C23' C22' C21' C20' 4(2) . . . . ?
C12 C11 C16 C15 3.8(17) . . . . ?
C8'A C9'A C013 C5'A -2.4(19) . . . . ?
C8'A C9'A C013 C10' 174.4(12) . . . . ?
C19' C18' C23' C22' 2.9(18) . . . . ?
C25' C24' C29' C22' -177.1(14) . . . . ?
C25' C24' C29' C28' 14(3) . . . . ?
C25' C26' C27' C28' 13(3) . . . . ?
C21' S001 C24' C29' 3.7(12) . . . . ?
C21' S001 C24' C25' 176.1(13) . . . . ?
C21' C22' C29' C24' 2.4(18) . . . . ?
C21' C22' C29' C28' 171.8(16) . . . . ?
C21' C22' C23' C18' -4.2(19) . . . . ?
C6'A C5'A C013 C9'A 2.8(18) . . . . ?
C6'A C5'A C013 C10' -174.6(11) . . . . ?
C17 C14 C18 C23 157.7(13) . . . . ?
C17 C14 C18 C19 -28.4(18) . . . . ?
C7' C8' C9' C10' -3(2) . . . . ?
C24 C25 C26 C27 -13(3) . . . . ?
C9 C10 C10A C5A -173.9(15) . . . . ?
C9 C10 C10A C9A 3(3) . . . . ?
C9 C10 C5 N2 179.4(10) . . . . ?
C9 C10 C5 C7 -5.2(17) . . . . ?
C8' C7' C6' C4 0(2) . . . . ?
C25 C24 C29 S1 167.9(12) . . . . ?
C25 C24 C29 C28 -24(3) . . . . ?
C25 C26 C27 C28 7(3) . . . . ?
C6' C7' C8' C9' 3(3) . . . . ?
C9' C10' C013 C5'A 177.6(12) . . . . ?
C9' C10' C013 C9'A 0(2) . . . . ?
C9' C10' C4 N2' -177.9(10) . . . . ?
C9' C10' C4 C6' 4.0(17) . . . . ?
C29 S1 C21 C22 -0.4(12) . . . . ?
C29 S1 C21 C20 -177.2(14) . . . . ?
C29 C24 C25 C26 20(2) . . . . ?
C29 C28 C27 C26 -10(3) . . . . ?
C27 C28 C29 S1 -175.3(15) . . . . ?
C27 C28 C29 C24 19(3) . . . . ?

_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 -0.761 -0.353 -0.572 1818.2 227.3 ?
2 0.000 0.483 0.287 0.0 0.0 ?
3 0.000 0.517 0.787 0.0 0.0 ?
4 0.025 0.483 0.778 0.0 0.0 ?
5 0.025 0.500 0.287 0.0 0.0 ?
6 0.025 0.500 0.787 0.0 0.0 ?
7 0.025 0.517 0.278 0.0 0.0 ?
8 0.042 0.033 0.644 0.0 0.0 ?
9 0.042 0.967 0.144 0.0 0.0 ?
10 0.050 0.483 0.769 0.0 0.0 ?
11 0.050 0.517 0.269 0.0 0.0 ?
12 0.075 0.200 0.111 0.0 0.0 ?
13 0.075 0.800 0.611 0.0 0.0 ?
14 0.083 0.375 0.111 0.0 0.0 ?
15 0.083 0.625 0.611 0.0 0.0 ?
16 0.100 0.100 0.704 0.0 -0.0 ?
17 0.100 0.317 0.907 0.0 0.0 ?
18 0.100 0.683 0.407 0.0 0.0 ?
19 0.100 0.900 0.204 0.0 -0.0 ?
20 0.117 0.333 0.907 0.0 0.0 ?
21 0.117 0.667 0.407 0.0 0.0 ?
22 0.125 0.283 0.722 0.0 0.0 ?
23 0.125 0.467 0.111 0.0 0.0 ?
24 0.125 0.533 0.611 0.0 0.0 ?
25 0.125 0.717 0.222 0.0 0.0 ?
26 0.133 0.083 0.000 0.0 0.0 ?
27 0.133 0.917 0.500 0.0 0.0 ?
28 0.237 0.183 0.565 0.0 0.0 ?
29 0.233 0.433 0.278 0.0 -0.0 ?
30 0.233 0.567 0.778 0.0 -0.0 ?
31 0.237 0.817 0.065 0.0 0.0 ?
32 0.250 0.450 0.259 0.0 0.0 ?
33 0.250 0.550 0.759 0.0 0.0 ?
34 0.258 0.000 0.398 0.0 0.0 ?
35 0.258 0.000 0.898 0.0 0.0 ?
36 0.258 0.333 0.981 0.0 0.0 ?
37 0.258 0.450 0.250 0.0 0.0 ?
38 0.258 0.467 0.231 0.0 0.0 ?
39 0.258 0.533 0.731 0.0 0.0 ?
40 0.258 0.550 0.750 0.0 0.0 ?
41 0.258 0.667 0.481 0.0 0.0 ?
42 0.267 0.000 0.389 0.0 0.0 ?
43 0.267 0.000 0.889 0.0 0.0 ?
44 0.275 0.000 0.398 0.0 0.0 ?
45 0.275 0.000 0.898 0.0 0.0 ?
46 0.283 0.000 0.407 0.0 0.0 ?
47 0.283 0.000 0.907 0.0 0.0 ?
48 0.296 0.000 0.287 0.0 0.0 ?
49 0.296 0.000 0.787 0.0 0.0 ?
50 0.296 0.017 0.278 0.0 0.0 ?
51 0.292 0.033 0.880 0.0 0.0 ?
52 0.292 0.967 0.380 0.0 0.0 ?
53 0.296 0.983 0.778 0.0 0.0 ?
54 0.358 0.267 0.685 0.0 0.0 ?
55 0.358 0.733 0.185 0.0 0.0 ?
56 0.358 0.233 0.676 0.0 0.0 ?
57 0.358 0.767 0.176 0.0 0.0 ?
58 0.417 0.033 0.444 0.0 0.0 ?
59 0.417 0.967 0.944 0.0 0.0 ?
60 0.433 0.383 0.593 0.0 0.0 ?
61 0.433 0.617 0.093 0.0 0.0 ?
62 0.442 0.100 0.231 0.0 0.0 ?
63 0.442 0.900 0.731 0.0 0.0 ?
64 0.450 0.483 0.870 0.0 0.0 ?
65 0.450 0.517 0.370 0.0 0.0 ?
66 0.458 0.492 0.370 0.0 0.0 ?
67 0.458 0.508 0.870 0.0 0.0 ?
68 0.500 0.017 0.787 0.0 0.0 ?
69 0.500 0.983 0.287 0.0 0.0 ?
70 0.525 0.000 0.287 0.0 0.0 ?
71 0.525 0.000 0.787 0.0 0.0 ?
72 0.525 0.017 0.278 0.0 0.0 ?
73 0.525 0.983 0.778 0.0 0.0 ?
74 0.542 0.467 0.144 0.0 0.0 ?
75 0.542 0.533 0.644 0.0 0.0 ?
76 0.550 0.017 0.269 0.0 0.0 ?
77 0.550 0.983 0.769 0.0 0.0 ?
78 0.575 0.300 0.611 0.0 0.0 ?
79 0.575 0.700 0.111 0.0 0.0 ?
80 0.583 0.125 0.611 0.0 0.0 ?
81 0.583 0.875 0.111 0.0 0.0 ?
82 0.600 0.183 0.407 0.0 0.0 ?
83 0.600 0.400 0.204 0.0 -0.0 ?
84 0.600 0.600 0.704 0.0 -0.0 ?
85 0.600 0.817 0.907 0.0 0.0 ?
86 0.617 0.167 0.407 0.0 0.0 ?
87 0.617 0.833 0.907 0.0 0.0 ?
88 0.625 0.033 0.611 0.0 0.0 ?
89 0.625 0.217 0.222 0.0 0.0 ?
90 0.625 0.783 0.722 0.0 0.0 ?
91 0.625 0.967 0.111 0.0 0.0 ?
92 0.633 0.417 0.500 0.0 0.0 ?
93 0.633 0.583 0.000 0.0 0.0 ?
94 0.733 0.067 0.778 0.0 -0.0 ?
95 0.738 0.317 0.065 0.0 0.0 ?
96 0.738 0.683 0.565 0.0 0.0 ?
97 0.733 0.933 0.278 0.0 -0.0 ?
98 0.750 0.050 0.759 0.0 0.0 ?
99 0.750 0.950 0.259 0.0 0.0 ?
100 0.758 0.033 0.731 0.0 0.0 ?
101 0.758 0.050 0.750 0.0 0.0 ?
102 0.758 0.167 0.481 0.0 0.0 ?
103 0.758 0.500 0.398 0.0 0.0 ?
104 0.758 0.500 0.898 0.0 0.0 ?
105 0.758 0.833 0.981 0.0 0.0 ?
106 0.758 0.950 0.250 0.0 0.0 ?
107 0.758 0.967 0.231 0.0 0.0 ?
108 0.767 0.500 0.389 0.0 0.0 ?
109 0.767 0.500 0.889 0.0 0.0 ?
110 0.775 0.500 0.398 0.0 0.0 ?
111 0.775 0.500 0.898 0.0 0.0 ?
112 0.783 0.500 0.407 0.0 0.0 ?
113 0.783 0.500 0.907 0.0 0.0 ?
114 0.792 0.467 0.380 0.0 0.0 ?
115 0.796 0.483 0.778 0.0 0.0 ?
116 0.796 0.500 0.287 0.0 0.0 ?
117 0.796 0.500 0.787 0.0 0.0 ?
118 0.796 0.517 0.278 0.0 0.0 ?
119 0.792 0.533 0.880 0.0 0.0 ?
120 0.858 0.233 0.185 0.0 0.0 ?
121 0.858 0.767 0.685 0.0 0.0 ?
122 0.858 0.267 0.176 0.0 0.0 ?
123 0.858 0.733 0.676 0.0 0.0 ?
124 0.917 0.467 0.944 0.0 0.0 ?
125 0.917 0.533 0.444 0.0 0.0 ?
126 0.933 0.117 0.093 0.0 0.0 ?
127 0.933 0.883 0.593 0.0 0.0 ?
128 0.942 0.400 0.731 0.0 0.0 ?
129 0.942 0.600 0.231 0.0 0.0 ?
130 0.950 0.017 0.370 0.0 0.0 ?
131 0.950 0.983 0.870 0.0 0.0 ?
132 0.958 -0.008 0.370 0.0 0.0 ?
133 0.958 0.008 0.870 0.0 0.0 ?

_smtbx_masks_void_probe_radius   0.1
_smtbx_masks_void_truncation_radius 0.1
# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT084_CDBTPN              
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.31 Report
RESPONSE: Crystals diffracted extremely weakly. Multiple attempts were
made to grow better diffracting crystals.Data was collected 
with radiation sources of MO & Cu.All results were
consistent with the model in this report (from the Mo data collection).
The high wR2 factor results from the weak diffraction, and the
inclusion of reflections that are essentially unobserved.
;
# start Validation Reply Form
_vrf_PLAT241_CDBTPN              
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C27 Check 
RESPONSE: RIGU restraints were applied to atoms in the disordered
chains. Several of the atoms were still not ideally shaped, however, this
does not indicate an incorrect atom-type assignment.
;
_vrf_PLAT340_CDBTPN              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01822 Ang.  
RESPONSE: Crystals diffracted extremely weakly. Multiple attempts were
made to grow better diffracting crystals.Data was collected 
with radiation sources of MO & Cu.All results were
consistent with the model in this report (from the Mo data collection).
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane AND hexane'
_exptl_crystal_preparation       Luminescent
