# 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_mo_vs_ns_bb_2_0m
_database_code_depnum_ccdc_archive 'CCDC 2493865'
loop_
_audit_author_name
_audit_author_address
'Sivakumar Vaidyanathan'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2025-10-08 deposited with the CCDC.	2026-01-19 downloaded from the CCDC.
;
_audit_creation_date             2024-10-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H41 N3'
_chemical_formula_sum            'C56 H41 N3'
_chemical_formula_weight         755.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   19.8894(12)
_cell_length_b                   12.8546(9)
_cell_length_c                   32.966(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.195(2)
_cell_angle_gamma                90
_cell_volume                     8133.9(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3433
_cell_measurement_temperature    298
_cell_measurement_theta_max      23.529
_cell_measurement_theta_min      2.502
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1220 before and 0.0856 after correction.
The Ratio of minimum to maximum transmission is 0.6959.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3184
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of DCM and methanol  by slow evaporation'
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1540
_diffrn_reflns_av_unetI/netI     0.1084
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            51977
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.907
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-V Photon II'
_diffrn_measurement_method       ?
_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3073
_reflns_number_total             7157
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.0021(3)
_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   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         7157
_refine_ls_number_restraints     170
_refine_ls_R_factor_all          0.2026
_refine_ls_R_factor_gt           0.0856
_refine_ls_restrained_S_all      1.005
_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)+(0.0901P)²+18.2143P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2007
_refine_ls_wR_factor_ref         0.2786
_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
 C32-C33 \\sim C32-C33A
 with sigma of 0.02
 C36-C39 \\sim C36A-C39
 with sigma of 0.02
 C34-C35 \\sim C34A-C35A
 with sigma of 0.02
 C38-C37 \\sim C38A-C37A
 with sigma of 0.02
 C32-C34 \\sim C32-C34A
 with sigma of 0.04
 C32-C38 \\sim C32-C38A
 with sigma of 0.04
 C33-C34 \\sim C33A-C34A
 with sigma of 0.04
 C33-C35 \\sim C33A-C35A
 with sigma of 0.04
 C33-C38 \\sim C33A-C38A
 with sigma of 0.04
 C33-C37 \\sim C33A-C37A
 with sigma of 0.04
 C36-C34 \\sim C36A-C34A
 with sigma of 0.04
 C36-C35 \\sim C36A-C35A
 with sigma of 0.04
 C36-C38 \\sim C36A-C38A
 with sigma of 0.04
 C36-C37 \\sim C36A-C37A
 with sigma of 0.04
 C39-C35 \\sim C39-C35A
 with sigma of 0.04
 C39-C37 \\sim C39-C37A
 with sigma of 0.04
 C34-C38 \\sim C34A-C38A
 with sigma of 0.04
 C34-C37 \\sim C34A-C37A
 with sigma of 0.04
 C35-C38 \\sim C35A-C38A
 with sigma of 0.04
 C35-C37 \\sim C35A-C37A
 with sigma of 0.04
3. Restrained planarity
 C33, C36, C34, C35, C38, C37
 with sigma of 0.0001
 C33A, C36A, C34A, C35A, C38A, C37A
 with sigma of 0.0001
4. Uiso/Uaniso restraints and constraints
C33 \\sim C38 \\sim C35 \\sim C36 \\sim C37 \\sim C34: within 2A with sigma of
0.0001 and sigma for terminal atoms of 0.0002 within 2A
C33A \\sim C38A \\sim C35A \\sim C36A \\sim C37A \\sim C34A: within 2A with
sigma of 0.0001 and sigma for terminal atoms of 0.0002 within 2A
Uanis(C33) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of 0.0001 and
sigma for terminal atoms of 0.0002
Uanis(C33A) \\sim Ueq, Uanis(C38A) \\sim Ueq, Uanis(C35A) \\sim Ueq,
Uanis(C36A) \\sim Ueq, Uanis(C37A) \\sim Ueq, Uanis(C34A) \\sim Ueq: with sigma
of 0.0001 and sigma for terminal atoms of 0.0002
5. Others
 Sof(C33A)=Sof(C38A)=Sof(H38A)=Sof(C37A)=Sof(H37A)=Sof(C36A)=Sof(C35A)=
 Sof(H35A)=Sof(C34A)=Sof(H34A)=1-FVAR(1)
 Sof(C33)=Sof(C38)=Sof(H38)=Sof(C37)=Sof(H37)=Sof(C36)=Sof(C35)=Sof(H35)=
 Sof(C34)=Sof(H34)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C28(H28A,H28B)
6.b Aromatic/amide H refined with riding coordinates:
 C38(H38), C37(H37), C35(H35), C34(H34), C16(H16), C20(H20), C4(H4), C19(H19),
 C24(H24), C3(H3), C2(H2), C1(H1), C27(H27), C11(H11), C26(H26), C25(H25),
 C14(H14), C56(H56), C12(H12), C40(H40), C41(H41), C53(H53), C13(H13), C55(H55),
  C46(H46), C54(H54), C49(H49), C44(H44), C47(H47), C48(H48), C43(H43),
 C38A(H38A), C37A(H37A), C35A(H35A), C34A(H34A)
6.c Fitted hexagon refined as free rotating group:
 C33(C38,C37,C36,C35,C34), C33A(C38A,C37A,C36A,C35A,C34A)
6.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.2437(2) 0.3091(3) 0.36929(12) 0.0600(10) Uani 1 1 d . . . . .
N2 N 0.3326(2) 0.2146(3) 0.40733(11) 0.0664(11) Uani 1 1 d . . . . .
C18 C 0.1513(2) 0.5675(3) 0.30013(15) 0.0609(12) Uani 1 1 d . . . . .
C15 C 0.2091(2) 0.3957(3) 0.34532(15) 0.0594(12) Uani 1 1 d . . . . .
C32 C 0.3114(3) 0.3086(3) 0.39438(14) 0.0599(12) Uani 1 1 d D . . . .
C33 C 0.3541(3) 0.4031(4) 0.40346(18) 0.0675(5) Uani 0.529(3) 1 d DG U P A 1
C38 C 0.4063(3) 0.3994(4) 0.44089(16) 0.0675(5) Uani 0.529(3) 1 d DG U P A 1
H38 H 0.410441 0.341491 0.458289 0.081 Uiso 0.529(3) 1 calc R U P A 1
C37 C 0.4524(3) 0.4821(4) 0.45230(14) 0.0675(5) Uani 0.529(3) 1 d DG U P A 1
H37 H 0.487340 0.479607 0.477347 0.081 Uiso 0.529(3) 1 calc R U P A 1
C36 C 0.4462(3) 0.5686(4) 0.42629(18) 0.0675(5) Uani 0.529(3) 1 d DG U P A 1
C35 C 0.3940(3) 0.5724(4) 0.38886(16) 0.0675(5) Uani 0.529(3) 1 d DG U P A 1
H35 H 0.389893 0.630294 0.371460 0.081 Uiso 0.529(3) 1 calc R U P A 1
C34 C 0.3479(3) 0.4897(4) 0.37744(14) 0.0675(5) Uani 0.529(3) 1 d DG U P A 1
H34 H 0.312994 0.492180 0.352400 0.081 Uiso 0.529(3) 1 calc R U P A 1
C10 C 0.2213(3) 0.2057(3) 0.36643(15) 0.0586(12) Uani 1 1 d . . . . .
C17 C 0.1852(2) 0.4943(3) 0.28189(15) 0.0648(13) Uani 1 1 d . . . . .
C23 C 0.1293(2) 0.6535(4) 0.27055(16) 0.0661(13) Uani 1 1 d . . . . .
C9 C 0.2767(3) 0.1506(3) 0.38975(15) 0.0621(13) Uani 1 1 d . . . . .
N3 N 0.6086(3) 0.9443(4) 0.46242(16) 0.1007(17) Uani 1 1 d . . . . .
C5 C 0.1552(3) 0.1600(4) 0.34582(15) 0.0618(13) Uani 1 1 d . . . . .
C16 C 0.2143(3) 0.4079(4) 0.30429(16) 0.0724(14) Uani 1 1 d . . . . .
H16 H 0.237140 0.358283 0.292215 0.087 Uiso 1 1 calc R U . . .
C20 C 0.1740(3) 0.4670(4) 0.36309(15) 0.0675(13) Uani 1 1 d . . . . .
H20 H 0.170300 0.457268 0.390383 0.081 Uiso 1 1 calc R U . . .
C6 C 0.1512(3) 0.0505(4) 0.34985(16) 0.0692(14) Uani 1 1 d . . . . .
C4 C 0.0972(3) 0.2151(4) 0.32312(15) 0.0724(14) Uani 1 1 d . . . . .
H4 H 0.100129 0.286679 0.319811 0.087 Uiso 1 1 calc R U . . .
C8 C 0.2739(3) 0.0399(4) 0.39329(16) 0.0720(14) Uani 1 1 d . . . . .
C22 C 0.1510(3) 0.6321(4) 0.23472(18) 0.0740(14) Uani 1 1 d . . . . .
C7 C 0.2112(3) -0.0104(4) 0.37229(17) 0.0785(16) Uani 1 1 d . . . . .
C39 C 0.4900(3) 0.6681(4) 0.43899(16) 0.0722(14) Uani 1 1 d D . . . .
C19 C 0.1441(3) 0.5530(4) 0.34040(17) 0.0765(15) Uani 1 1 d . . . . .
H19 H 0.119460 0.600815 0.352046 0.092 Uiso 1 1 calc R U . . .
C24 C 0.0951(3) 0.7451(5) 0.27374(19) 0.0975(19) Uani 1 1 d . . . . .
H24 H 0.079421 0.759452 0.297368 0.117 Uiso 1 1 calc R U . . .
C3 C 0.0356(3) 0.1645(5) 0.30561(17) 0.0880(17) Uani 1 1 d . . . . .
H3 H -0.002555 0.202102 0.290269 0.106 Uiso 1 1 calc R U . . .
C42 C 0.5701(3) 0.8484(4) 0.45548(18) 0.0906(18) Uani 1 1 d . . . . .
C21 C 0.1876(3) 0.5271(4) 0.23790(18) 0.0878(18) Uani 1 1 d . . . . .
C2 C 0.0298(3) 0.0594(5) 0.3104(2) 0.099(2) Uani 1 1 d . . . . .
H2 H -0.012577 0.026398 0.299050 0.119 Uiso 1 1 calc R U . . .
C52 C 0.5836(4) 1.0401(6) 0.4433(2) 0.103(2) Uani 1 1 d . . . . .
C1 C 0.0857(3) 0.0035(5) 0.33180(19) 0.0919(18) Uani 1 1 d . . . . .
H1 H 0.080864 -0.067884 0.334697 0.110 Uiso 1 1 calc R U . . .
C27 C 0.1391(3) 0.7029(5) 0.20215(19) 0.0929(18) Uani 1 1 d . . . . .
H27 H 0.153012 0.688404 0.177910 0.112 Uiso 1 1 calc R U . . .
C11 C 0.3317(3) -0.0172(4) 0.41507(19) 0.0920(18) Uani 1 1 d . . . . .
H11 H 0.372339 0.017356 0.428966 0.110 Uiso 1 1 calc R U . . .
C51 C 0.6387(4) 1.1116(6) 0.4524(2) 0.108(2) Uani 1 1 d . . . . .
C45 C 0.6793(4) 0.9534(6) 0.4829(2) 0.108(2) Uani 1 1 d . . . . .
C26 C 0.1064(3) 0.7953(5) 0.2061(2) 0.101(2) Uani 1 1 d . . . . .
H26 H 0.099240 0.844587 0.184788 0.121 Uiso 1 1 calc R U . . .
C25 C 0.0847(3) 0.8146(5) 0.2410(2) 0.109(2) Uani 1 1 d . . . . .
H25 H 0.062085 0.877041 0.242946 0.131 Uiso 1 1 calc R U . . .
C50 C 0.6987(4) 1.0576(6) 0.4772(2) 0.112(2) Uani 1 1 d . . . . .
C14 C 0.2119(4) -0.1189(4) 0.3738(2) 0.107(2) Uani 1 1 d . . . . .
H14 H 0.171620 -0.154586 0.360194 0.128 Uiso 1 1 calc R U . . .
C56 C 0.6259(5) 1.2128(6) 0.4364(3) 0.125(3) Uani 1 1 d . . . . .
H56 H 0.661543 1.261860 0.442074 0.150 Uiso 1 1 calc R U . . .
C12 C 0.3293(4) -0.1242(5) 0.4162(2) 0.112(2) Uani 1 1 d . . . . .
H12 H 0.367478 -0.162115 0.431351 0.134 Uiso 1 1 calc R U . . .
C40 C 0.5184(4) 0.7112(5) 0.4103(2) 0.135(3) Uani 1 1 d . . . . .
H40 H 0.510872 0.680270 0.383947 0.163 Uiso 1 1 calc R U . . .
C41 C 0.5588(4) 0.8005(5) 0.4187(2) 0.141(3) Uani 1 1 d . . . . .
H41 H 0.578202 0.827391 0.398193 0.169 Uiso 1 1 calc R U . . .
C53 C 0.5189(4) 1.0641(6) 0.4186(3) 0.120(2) Uani 1 1 d . . . . .
H53 H 0.483505 1.014711 0.412095 0.144 Uiso 1 1 calc R U . . .
C13 C 0.2686(5) -0.1745(5) 0.3943(3) 0.123(2) Uani 1 1 d . . . . .
H13 H 0.266992 -0.246848 0.393629 0.147 Uiso 1 1 calc R U . . .
C55 C 0.5618(5) 1.2391(6) 0.4129(3) 0.141(3) Uani 1 1 d . . . . .
H55 H 0.553065 1.306427 0.402571 0.169 Uiso 1 1 calc R U . . .
C46 C 0.7244(4) 0.8809(7) 0.5053(3) 0.121(3) Uani 1 1 d . . . . .
H46 H 0.709809 0.813343 0.508392 0.145 Uiso 1 1 calc R U . . .
C30 C 0.2615(5) 0.5382(7) 0.2346(3) 0.161(4) Uani 1 1 d . . . . .
H30A H 0.260040 0.563294 0.206599 0.193 Uiso 1 1 calc R U . . .
H30B H 0.282677 0.469720 0.237453 0.193 Uiso 1 1 calc R U . . .
C54 C 0.5082(4) 1.1641(7) 0.4039(3) 0.136(3) Uani 1 1 d . . . . .
H54 H 0.464280 1.183132 0.387627 0.164 Uiso 1 1 calc R U . . .
C28 C 0.1457(6) 0.4497(6) 0.2043(2) 0.143(3) Uani 1 1 d . . . . .
H28A H 0.146766 0.474932 0.176737 0.171 Uiso 1 1 calc R U . . .
H28B H 0.169379 0.383095 0.208472 0.171 Uiso 1 1 calc R U . . .
C49 C 0.7675(5) 1.0854(7) 0.4957(3) 0.159(4) Uani 1 1 d . . . . .
H49 H 0.782419 1.153090 0.493252 0.191 Uiso 1 1 calc R U . . .
C44 C 0.5009(4) 0.7197(6) 0.4757(2) 0.171(4) Uani 1 1 d . . . . .
H44 H 0.481205 0.693670 0.496241 0.205 Uiso 1 1 calc R U . . .
C31 C 0.3080(4) 0.6098(8) 0.2662(4) 0.195(6) Uani 1 1 d . . . . .
H31A H 0.353363 0.612119 0.261099 0.292 Uiso 1 1 calc R U . . .
H31B H 0.311897 0.584221 0.294040 0.292 Uiso 1 1 calc R U . . .
H31C H 0.288295 0.678388 0.263396 0.292 Uiso 1 1 calc R U . . .
C47 C 0.7928(4) 0.9113(7) 0.5231(3) 0.151(3) Uani 1 1 d . . . . .
H47 H 0.824826 0.864172 0.538697 0.182 Uiso 1 1 calc R U . . .
C48 C 0.8132(5) 1.0128(8) 0.5175(3) 0.159(4) Uani 1 1 d . . . . .
H48 H 0.859358 1.031905 0.529040 0.191 Uiso 1 1 calc R U . . .
C43 C 0.5401(5) 0.8094(7) 0.4840(2) 0.184(5) Uani 1 1 d . . . . .
H43 H 0.545632 0.843039 0.509639 0.220 Uiso 1 1 calc R U . . .
C29 C 0.0713(6) 0.4324(7) 0.2042(3) 0.191(5) Uani 1 1 d . . . . .
H29A H 0.051176 0.380789 0.183548 0.286 Uiso 1 1 calc R U . . .
H29B H 0.045962 0.496426 0.197522 0.286 Uiso 1 1 calc R U . . .
H29C H 0.069100 0.408960 0.231457 0.286 Uiso 1 1 calc R U . . .
C33A C 0.3592(3) 0.4023(4) 0.4087(2) 0.0675(5) Uani 0.471(3) 1 d DG U P A 2
C38A C 0.4269(3) 0.4015(4) 0.4044(2) 0.0675(5) Uani 0.471(3) 1 d DG U P A 2
H38A H 0.444220 0.342358 0.394391 0.081 Uiso 0.471(3) 1 calc R U P A 2
C37A C 0.4687(2) 0.4892(5) 0.4150(2) 0.0675(5) Uani 0.471(3) 1 d DG U P A 2
H37A H 0.514008 0.488722 0.412090 0.081 Uiso 0.471(3) 1 calc R U P A 2
C36A C 0.4429(3) 0.5777(4) 0.4299(2) 0.0675(5) Uani 0.471(3) 1 d DG U P A 2
C35A C 0.3752(3) 0.5785(4) 0.4342(2) 0.0675(5) Uani 0.471(3) 1 d DG U P A 2
H35A H 0.357899 0.637681 0.444174 0.081 Uiso 0.471(3) 1 calc R U P A 2
C34A C 0.3334(2) 0.4908(5) 0.4236(2) 0.0675(5) Uani 0.471(3) 1 d DG U P A 2
H34A H 0.288111 0.491318 0.426476 0.081 Uiso 0.471(3) 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
N1 C15 1.432(5) . ?
N1 C32 1.384(5) . ?
N1 C10 1.397(5) . ?
N2 C32 1.313(5) . ?
N2 C9 1.383(5) . ?
C18 C17 1.384(6) . ?
C18 C23 1.463(6) . ?
C18 C19 1.384(6) . ?
C15 C16 1.392(6) . ?
C15 C20 1.374(6) . ?
C32 C33 1.468(6) . ?
C32 C33A 1.531(6) . ?
C33 C38 1.3900 . ?
C33 C34 1.3900 . ?
C38 H38 0.9300 . ?
C38 C37 1.3900 . ?
C37 H37 0.9300 . ?
C37 C36 1.3900 . ?
C36 C35 1.3900 . ?
C36 C39 1.541(6) . ?
C35 H35 0.9300 . ?
C35 C34 1.3900 . ?
C34 H34 0.9300 . ?
C10 C9 1.365(6) . ?
C10 C5 1.437(6) . ?
C17 C16 1.376(6) . ?
C17 C21 1.523(7) . ?
C23 C22 1.387(7) . ?
C23 C24 1.378(7) . ?
C9 C8 1.430(6) . ?
N3 C42 1.438(6) . ?
N3 C52 1.413(9) . ?
N3 C45 1.397(9) . ?
C5 C6 1.419(6) . ?
C5 C4 1.394(6) . ?
C16 H16 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.379(6) . ?
C6 C7 1.457(7) . ?
C6 C1 1.418(7) . ?
C4 H4 0.9300 . ?
C4 C3 1.372(7) . ?
C8 C7 1.414(7) . ?
C8 C11 1.394(7) . ?
C22 C21 1.524(7) . ?
C22 C27 1.379(7) . ?
C7 C14 1.395(7) . ?
C39 C40 1.343(7) . ?
C39 C44 1.345(7) . ?
C39 C36A 1.473(6) . ?
C19 H19 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.374(8) . ?
C3 H3 0.9300 . ?
C3 C2 1.368(8) . ?
C42 C41 1.324(7) . ?
C42 C43 1.337(8) . ?
C21 C30 1.510(9) . ?
C21 C28 1.558(9) . ?
C2 H2 0.9300 . ?
C2 C1 1.356(8) . ?
C52 C51 1.400(8) . ?
C52 C53 1.366(9) . ?
C1 H1 0.9300 . ?
C27 H27 0.9300 . ?
C27 C26 1.377(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.377(7) . ?
C51 C50 1.436(10) . ?
C51 C56 1.402(10) . ?
C45 C50 1.419(9) . ?
C45 C46 1.368(9) . ?
C26 H26 0.9300 . ?
C26 C25 1.354(8) . ?
C25 H25 0.9300 . ?
C50 C49 1.392(10) . ?
C14 H14 0.9300 . ?
C14 C13 1.357(9) . ?
C56 H56 0.9300 . ?
C56 C55 1.350(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.394(9) . ?
C40 H40 0.9300 . ?
C40 C41 1.386(7) . ?
C41 H41 0.9300 . ?
C53 H53 0.9300 . ?
C53 C54 1.371(9) . ?
C13 H13 0.9300 . ?
C55 H55 0.9300 . ?
C55 C54 1.410(10) . ?
C46 H46 0.9300 . ?
C46 C47 1.389(9) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.510(12) . ?
C54 H54 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.494(11) . ?
C49 H49 0.9300 . ?
C49 C48 1.367(11) . ?
C44 H44 0.9300 . ?
C44 C43 1.379(8) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C47 H47 0.9300 . ?
C47 C48 1.393(11) . ?
C48 H48 0.9300 . ?
C43 H43 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C33A C38A 1.3900 . ?
C33A C34A 1.3900 . ?
C38A H38A 0.9300 . ?
C38A C37A 1.3900 . ?
C37A H37A 0.9300 . ?
C37A C36A 1.3900 . ?
C36A C35A 1.3900 . ?
C35A H35A 0.9300 . ?
C35A C34A 1.3900 . ?
C34A H34A 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
C32 N1 C15 125.8(4) . . ?
C32 N1 C10 106.2(4) . . ?
C10 N1 C15 127.1(4) . . ?
C32 N2 C9 104.9(4) . . ?
C17 C18 C23 108.6(4) . . ?
C17 C18 C19 120.6(5) . . ?
C19 C18 C23 130.8(5) . . ?
C16 C15 N1 118.4(4) . . ?
C20 C15 N1 120.5(4) . . ?
C20 C15 C16 121.0(4) . . ?
N1 C32 C33 122.5(4) . . ?
N1 C32 C33A 127.5(4) . . ?
N2 C32 N1 112.2(4) . . ?
N2 C32 C33 125.2(5) . . ?
N2 C32 C33A 120.2(5) . . ?
C38 C33 C32 114.2(4) . . ?
C38 C33 C34 120.0 . . ?
C34 C33 C32 125.7(4) . . ?
C33 C38 H38 120.0 . . ?
C33 C38 C37 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 C39 123.0(4) . . ?
C35 C36 C39 116.7(4) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
N1 C10 C5 131.0(5) . . ?
C9 C10 N1 105.1(4) . . ?
C9 C10 C5 123.9(4) . . ?
C18 C17 C21 111.5(4) . . ?
C16 C17 C18 120.0(5) . . ?
C16 C17 C21 128.4(4) . . ?
C22 C23 C18 108.2(4) . . ?
C24 C23 C18 131.4(5) . . ?
C24 C23 C22 120.3(5) . . ?
N2 C9 C8 127.0(5) . . ?
C10 C9 N2 111.6(4) . . ?
C10 C9 C8 121.4(5) . . ?
C52 N3 C42 124.5(5) . . ?
C45 N3 C42 125.2(7) . . ?
C45 N3 C52 109.5(6) . . ?
C6 C5 C10 115.4(5) . . ?
C4 C5 C10 124.9(4) . . ?
C4 C5 C6 119.7(5) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 C15 119.0(4) . . ?
C17 C16 H16 120.5 . . ?
C15 C20 H20 120.1 . . ?
C15 C20 C19 119.9(5) . . ?
C19 C20 H20 120.1 . . ?
C5 C6 C7 121.4(5) . . ?
C1 C6 C5 116.8(5) . . ?
C1 C6 C7 121.7(5) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.5(5) . . ?
C3 C4 H4 119.8 . . ?
C7 C8 C9 117.5(5) . . ?
C11 C8 C9 121.5(5) . . ?
C11 C8 C7 120.9(5) . . ?
C23 C22 C21 111.5(4) . . ?
C27 C22 C23 120.3(5) . . ?
C27 C22 C21 128.2(5) . . ?
C8 C7 C6 120.2(4) . . ?
C14 C7 C6 123.6(6) . . ?
C14 C7 C8 116.2(6) . . ?
C40 C39 C36 117.6(5) . . ?
C40 C39 C44 115.6(5) . . ?
C40 C39 C36A 123.0(5) . . ?
C44 C39 C36 126.8(5) . . ?
C44 C39 C36A 121.0(5) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.4(5) . . ?
C20 C19 H19 120.3 . . ?
C23 C24 H24 120.9 . . ?
C25 C24 C23 118.1(6) . . ?
C25 C24 H24 120.9 . . ?
C4 C3 H3 119.6 . . ?
C2 C3 C4 120.8(6) . . ?
C2 C3 H3 119.6 . . ?
C41 C42 N3 120.0(5) . . ?
C41 C42 C43 118.0(5) . . ?
C43 C42 N3 121.8(5) . . ?
C17 C21 C22 100.2(4) . . ?
C17 C21 C28 110.9(5) . . ?
C22 C21 C28 111.1(5) . . ?
C30 C21 C17 111.6(5) . . ?
C30 C21 C22 111.6(5) . . ?
C30 C21 C28 111.0(7) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 C3 120.0(6) . . ?
C1 C2 H2 120.0 . . ?
C51 C52 N3 108.2(8) . . ?
C53 C52 N3 129.0(6) . . ?
C53 C52 C51 122.8(9) . . ?
C6 C1 H1 119.0 . . ?
C2 C1 C6 122.0(5) . . ?
C2 C1 H1 119.0 . . ?
C22 C27 H27 120.6 . . ?
C26 C27 C22 118.9(6) . . ?
C26 C27 H27 120.6 . . ?
C8 C11 H11 119.7 . . ?
C12 C11 C8 120.6(6) . . ?
C12 C11 H11 119.7 . . ?
C52 C51 C50 106.9(8) . . ?
C52 C51 C56 118.3(9) . . ?
C56 C51 C50 134.7(7) . . ?
N3 C45 C50 106.8(8) . . ?
C46 C45 N3 129.7(7) . . ?
C46 C45 C50 123.5(8) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 C27 120.2(6) . . ?
C25 C26 H26 119.9 . . ?
C24 C25 H25 118.9 . . ?
C26 C25 C24 122.1(6) . . ?
C26 C25 H25 118.9 . . ?
C45 C50 C51 108.5(7) . . ?
C49 C50 C51 134.5(8) . . ?
C49 C50 C45 117.0(9) . . ?
C7 C14 H14 118.5 . . ?
C13 C14 C7 122.9(7) . . ?
C13 C14 H14 118.5 . . ?
C51 C56 H56 120.1 . . ?
C55 C56 C51 119.9(8) . . ?
C55 C56 H56 120.1 . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.8(6) . . ?
C13 C12 H12 120.6 . . ?
C39 C40 H40 119.1 . . ?
C39 C40 C41 121.9(5) . . ?
C41 C40 H40 119.1 . . ?
C42 C41 C40 121.3(5) . . ?
C42 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?
C52 C53 H53 121.4 . . ?
C52 C53 C54 117.2(7) . . ?
C54 C53 H53 121.4 . . ?
C14 C13 C12 120.5(6) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C56 C55 H55 120.1 . . ?
C56 C55 C54 119.9(9) . . ?
C54 C55 H55 120.1 . . ?
C45 C46 H46 121.1 . . ?
C45 C46 C47 117.9(8) . . ?
C47 C46 H46 121.1 . . ?
C21 C30 H30A 108.3 . . ?
C21 C30 H30B 108.3 . . ?
C21 C30 C31 116.1(7) . . ?
H30A C30 H30B 107.4 . . ?
C31 C30 H30A 108.3 . . ?
C31 C30 H30B 108.3 . . ?
C53 C54 C55 121.9(9) . . ?
C53 C54 H54 119.1 . . ?
C55 C54 H54 119.1 . . ?
C21 C28 H28A 108.2 . . ?
C21 C28 H28B 108.2 . . ?
H28A C28 H28B 107.4 . . ?
C29 C28 C21 116.2(6) . . ?
C29 C28 H28A 108.2 . . ?
C29 C28 H28B 108.2 . . ?
C50 C49 H49 120.1 . . ?
C48 C49 C50 119.8(8) . . ?
C48 C49 H49 120.1 . . ?
C39 C44 H44 118.6 . . ?
C39 C44 C43 122.7(6) . . ?
C43 C44 H44 118.6 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C46 C47 H47 120.2 . . ?
C46 C47 C48 119.6(9) . . ?
C48 C47 H47 120.2 . . ?
C49 C48 C47 122.2(8) . . ?
C49 C48 H48 118.9 . . ?
C47 C48 H48 118.9 . . ?
C42 C43 C44 120.4(6) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C38A C33A C32 120.2(4) . . ?
C38A C33A C34A 120.0 . . ?
C34A C33A C32 119.7(4) . . ?
C33A C38A H38A 120.0 . . ?
C37A C38A C33A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C38A C37A C36A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C37A C36A C39 116.3(5) . . ?
C37A C36A C35A 120.0 . . ?
C35A C36A C39 123.7(5) . . ?
C36A C35A H35A 120.0 . . ?
C34A C35A C36A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C35A C34A C33A 120.0 . . ?
C35A C34A H34A 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C15 C16 C17 -175.8(4) . . . . ?
N1 C15 C20 C19 176.5(4) . . . . ?
N1 C32 C33 C38 154.6(4) . . . . ?
N1 C32 C33 C34 -28.4(7) . . . . ?
N1 C32 C33A C38A -131.0(5) . . . . ?
N1 C32 C33A C34A 45.1(7) . . . . ?
N1 C10 C9 N2 0.4(5) . . . . ?
N1 C10 C9 C8 -178.2(4) . . . . ?
N1 C10 C5 C6 -179.6(4) . . . . ?
N1 C10 C5 C4 0.2(8) . . . . ?
N2 C32 C33 C38 -28.0(6) . . . . ?
N2 C32 C33 C34 149.0(4) . . . . ?
N2 C32 C33A C38A 51.7(6) . . . . ?
N2 C32 C33A C34A -132.3(5) . . . . ?
N2 C9 C8 C7 -179.4(5) . . . . ?
N2 C9 C8 C11 -2.1(8) . . . . ?
C18 C17 C16 C15 -0.1(7) . . . . ?
C18 C17 C21 C22 1.3(6) . . . . ?
C18 C17 C21 C30 119.6(6) . . . . ?
C18 C17 C21 C28 -116.0(6) . . . . ?
C18 C23 C22 C21 1.7(6) . . . . ?
C18 C23 C22 C27 -177.6(5) . . . . ?
C18 C23 C24 C25 176.4(5) . . . . ?
C15 N1 C32 N2 -170.1(4) . . . . ?
C15 N1 C32 C33 7.6(7) . . . . ?
C15 N1 C32 C33A 12.3(7) . . . . ?
C15 N1 C10 C9 169.6(4) . . . . ?
C15 N1 C10 C5 -12.7(7) . . . . ?
C15 C20 C19 C18 -1.3(7) . . . . ?
C32 N1 C15 C16 89.5(5) . . . . ?
C32 N1 C15 C20 -88.1(6) . . . . ?
C32 N1 C10 C9 -0.1(5) . . . . ?
C32 N1 C10 C5 177.6(4) . . . . ?
C32 N2 C9 C10 -0.6(5) . . . . ?
C32 N2 C9 C8 178.0(5) . . . . ?
C32 C33 C38 C37 177.2(5) . . . . ?
C32 C33 C34 C35 -176.9(6) . . . . ?
C32 C33A C38A C37A 176.0(6) . . . . ?
C32 C33A C34A C35A -176.1(6) . . . . ?
C33 C38 C37 C36 0.0 . . . . ?
C38 C33 C34 C35 0.0 . . . . ?
C38 C37 C36 C35 0.0 . . . . ?
C38 C37 C36 C39 173.1(5) . . . . ?
C37 C36 C35 C34 0.0 . . . . ?
C37 C36 C39 C40 135.2(6) . . . . ?
C37 C36 C39 C44 -47.5(9) . . . . ?
C36 C35 C34 C33 0.0 . . . . ?
C36 C39 C40 C41 -179.8(7) . . . . ?
C36 C39 C44 C43 -178.9(8) . . . . ?
C35 C36 C39 C40 -51.5(7) . . . . ?
C35 C36 C39 C44 125.8(7) . . . . ?
C34 C33 C38 C37 0.0 . . . . ?
C10 N1 C15 C16 -78.2(6) . . . . ?
C10 N1 C15 C20 104.2(5) . . . . ?
C10 N1 C32 N2 -0.3(5) . . . . ?
C10 N1 C32 C33 177.5(4) . . . . ?
C10 N1 C32 C33A -177.8(5) . . . . ?
C10 C9 C8 C7 -1.1(7) . . . . ?
C10 C9 C8 C11 176.2(5) . . . . ?
C10 C5 C6 C7 -1.9(6) . . . . ?
C10 C5 C6 C1 176.8(4) . . . . ?
C10 C5 C4 C3 -178.1(4) . . . . ?
C17 C18 C23 C22 -0.7(5) . . . . ?
C17 C18 C23 C24 -178.8(5) . . . . ?
C17 C18 C19 C20 2.9(7) . . . . ?
C17 C21 C30 C31 -54.6(8) . . . . ?
C17 C21 C28 C29 55.6(8) . . . . ?
C23 C18 C17 C16 176.6(4) . . . . ?
C23 C18 C17 C21 -0.5(6) . . . . ?
C23 C18 C19 C20 -175.6(5) . . . . ?
C23 C22 C21 C17 -1.8(6) . . . . ?
C23 C22 C21 C30 -120.2(6) . . . . ?
C23 C22 C21 C28 115.4(6) . . . . ?
C23 C22 C27 C26 0.9(8) . . . . ?
C23 C24 C25 C26 0.6(10) . . . . ?
C9 N2 C32 N1 0.5(5) . . . . ?
C9 N2 C32 C33 -177.2(5) . . . . ?
C9 N2 C32 C33A 178.2(4) . . . . ?
C9 C10 C5 C6 -2.3(6) . . . . ?
C9 C10 C5 C4 177.6(5) . . . . ?
C9 C8 C7 C6 -3.0(7) . . . . ?
C9 C8 C7 C14 175.5(5) . . . . ?
C9 C8 C11 C12 -176.4(5) . . . . ?
N3 C42 C41 C40 -176.2(7) . . . . ?
N3 C42 C43 C44 177.1(8) . . . . ?
N3 C52 C51 C50 0.8(7) . . . . ?
N3 C52 C51 C56 179.9(6) . . . . ?
N3 C52 C53 C54 179.9(6) . . . . ?
N3 C45 C50 C51 -0.6(7) . . . . ?
N3 C45 C50 C49 179.0(6) . . . . ?
N3 C45 C46 C47 -179.2(6) . . . . ?
C5 C10 C9 N2 -177.5(4) . . . . ?
C5 C10 C9 C8 3.9(7) . . . . ?
C5 C6 C7 C8 4.6(7) . . . . ?
C5 C6 C7 C14 -173.8(5) . . . . ?
C5 C6 C1 C2 2.1(8) . . . . ?
C5 C4 C3 C2 0.7(8) . . . . ?
C16 C15 C20 C19 -1.0(7) . . . . ?
C16 C17 C21 C22 -175.4(5) . . . . ?
C16 C17 C21 C30 -57.1(8) . . . . ?
C16 C17 C21 C28 67.2(8) . . . . ?
C20 C15 C16 C17 1.8(7) . . . . ?
C6 C5 C4 C3 1.8(7) . . . . ?
C6 C7 C14 C13 178.9(6) . . . . ?
C4 C5 C6 C7 178.2(4) . . . . ?
C4 C5 C6 C1 -3.1(7) . . . . ?
C4 C3 C2 C1 -1.7(9) . . . . ?
C8 C7 C14 C13 0.4(9) . . . . ?
C8 C11 C12 C13 1.7(10) . . . . ?
C22 C23 C24 C25 -1.4(8) . . . . ?
C22 C21 C30 C31 56.7(8) . . . . ?
C22 C21 C28 C29 -54.9(8) . . . . ?
C22 C27 C26 C25 -1.8(9) . . . . ?
C7 C6 C1 C2 -179.2(5) . . . . ?
C7 C8 C11 C12 0.8(9) . . . . ?
C7 C14 C13 C12 2.1(11) . . . . ?
C39 C36 C35 C34 -173.5(5) . . . . ?
C39 C40 C41 C42 -1.1(14) . . . . ?
C39 C44 C43 C42 -1.0(16) . . . . ?
C39 C36A C35A C34A 177.9(6) . . . . ?
C19 C18 C17 C16 -2.2(7) . . . . ?
C19 C18 C17 C21 -179.3(5) . . . . ?
C19 C18 C23 C22 177.9(5) . . . . ?
C19 C18 C23 C24 -0.1(9) . . . . ?
C24 C23 C22 C21 180.0(5) . . . . ?
C24 C23 C22 C27 0.7(8) . . . . ?
C3 C2 C1 C6 0.3(9) . . . . ?
C42 N3 C52 C51 -171.2(5) . . . . ?
C42 N3 C52 C53 6.8(10) . . . . ?
C42 N3 C45 C50 171.0(5) . . . . ?
C42 N3 C45 C46 -9.7(11) . . . . ?
C21 C17 C16 C15 176.4(5) . . . . ?
C21 C22 C27 C26 -178.2(6) . . . . ?
C52 N3 C42 C41 70.1(9) . . . . ?
C52 N3 C42 C43 -104.3(9) . . . . ?
C52 N3 C45 C50 1.1(7) . . . . ?
C52 N3 C45 C46 -179.7(7) . . . . ?
C52 C51 C50 C45 -0.1(7) . . . . ?
C52 C51 C50 C49 -179.7(8) . . . . ?
C52 C51 C56 C55 -0.1(11) . . . . ?
C52 C53 C54 C55 1.4(12) . . . . ?
C1 C6 C7 C8 -174.0(5) . . . . ?
C1 C6 C7 C14 7.5(8) . . . . ?
C27 C22 C21 C17 177.4(5) . . . . ?
C27 C22 C21 C30 59.0(9) . . . . ?
C27 C22 C21 C28 -65.4(8) . . . . ?
C27 C26 C25 C24 1.0(11) . . . . ?
C11 C8 C7 C6 179.7(5) . . . . ?
C11 C8 C7 C14 -1.8(8) . . . . ?
C11 C12 C13 C14 -3.1(11) . . . . ?
C51 C52 C53 C54 -2.4(11) . . . . ?
C51 C50 C49 C48 -179.3(9) . . . . ?
C51 C56 C55 C54 -0.8(13) . . . . ?
C45 N3 C42 C41 -98.4(8) . . . . ?
C45 N3 C42 C43 87.2(9) . . . . ?
C45 N3 C52 C51 -1.2(7) . . . . ?
C45 N3 C52 C53 176.8(7) . . . . ?
C45 C50 C49 C48 1.2(13) . . . . ?
C45 C46 C47 C48 -0.5(12) . . . . ?
C50 C51 C56 C55 178.8(8) . . . . ?
C50 C45 C46 C47 -0.1(11) . . . . ?
C50 C49 C48 C47 -1.9(16) . . . . ?
C56 C51 C50 C45 -179.1(7) . . . . ?
C56 C51 C50 C49 1.4(14) . . . . ?
C56 C55 C54 C53 0.2(13) . . . . ?
C40 C39 C44 C43 -1.6(13) . . . . ?
C40 C39 C36A C37A 56.4(8) . . . . ?
C40 C39 C36A C35A -121.5(7) . . . . ?
C41 C42 C43 C44 2.6(14) . . . . ?
C53 C52 C51 C50 -177.3(6) . . . . ?
C53 C52 C51 C56 1.8(10) . . . . ?
C46 C45 C50 C51 -179.9(7) . . . . ?
C46 C45 C50 C49 -0.2(11) . . . . ?
C46 C47 C48 C49 1.6(14) . . . . ?
C30 C21 C28 C29 -179.7(7) . . . . ?
C28 C21 C30 C31 -178.8(6) . . . . ?
C44 C39 C40 C41 2.6(12) . . . . ?
C44 C39 C36A C37A -131.1(7) . . . . ?
C44 C39 C36A C35A 51.0(9) . . . . ?
C43 C42 C41 C40 -1.6(13) . . . . ?
C33A C38A C37A C36A 0.0 . . . . ?
C38A C33A C34A C35A 0.0 . . . . ?
C38A C37A C36A C39 -178.0(6) . . . . ?
C38A C37A C36A C35A 0.0 . . . . ?
C37A C36A C35A C34A 0.0 . . . . ?
C36A C39 C40 C41 175.5(7) . . . . ?
C36A C39 C44 C43 -174.6(8) . . . . ?
C36A C35A C34A C33A 0.0 . . . . ?
C34A C33A C38A C37A 0.0 . . . . ?

_olex2_exptl_crystal_mounting_method 'Nylon loop '
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT241_mo_vs_ns_bb_2_0m    
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C43 Check 
RESPONSE: The modeling of the disorder was attempted and remain unsuccessful.
The enlarged displacement parameters are indicative of the probable 
thermal motion or disorder which results in this alert.
;
_vrf_PLAT242_mo_vs_ns_bb_2_0m    
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C42 Check 
RESPONSE: The modeling of the disorder was attempted and remain unsuccessful.
The enlarged displacement parameters are indicative of the probable 
thermal motion or disorder which results in this alert.
;
# end Validation Reply Form
