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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mo_sgn_mhr_2_1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2235072'
loop_
_audit_author_name
_audit_author_address
'Gamidi Rama Krishna'
;CSIR National Chemical Laboratory Pune
India
;
_audit_update_record             
;
2023-01-09 deposited with the CCDC.	2023-07-28 downloaded from the CCDC.
;
_audit_creation_date             2021-07-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H37 N5 O2'
_chemical_formula_sum            'C21 H37 N5 O2'
_chemical_formula_weight         391.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.4072(12)
_cell_length_b                   9.8706(14)
_cell_length_c                   13.707(2)
_cell_angle_alpha                106.490(5)
_cell_angle_beta                 93.080(5)
_cell_angle_gamma                94.165(5)
_cell_volume                     1084.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7001
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.84
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.991
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1511 before and 0.0865 after correction. The Ratio of minimum to maximum transmission is 0.8329. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1629
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            56681
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.961
_diffrn_reflns_theta_min         2.161
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3678
_reflns_number_total             5174
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5174
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.0892
_refine_ls_restrained_S_all      1.069
_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)+(0.1123P)²+1.0805P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2274
_refine_ls_wR_factor_ref         0.2550
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Others
 Sof(H20C)=Sof(H20D)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C1AA)=Sof(H1AA)=
 Sof(H1AB)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C11)=
 Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C0AA)=Sof(H0AA)=Sof(C2AA)=Sof(H2AA)=
 Sof(H2AB)=Sof(C3AA)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=Sof(C4AA)=Sof(H4AA)=
 Sof(H4AB)=Sof(C5AA)=Sof(H5AA)=Sof(H5AB)=Sof(C7AA)=Sof(H7AA)=1-FVAR(1)
 Sof(H20A)=Sof(H20B)=Sof(C17)=Sof(H17)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(C7)=
 Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C10)=
 Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H15A)=Sof(H15B)=
 Sof(H15C)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=
 Sof(C6AA)=Sof(H6AA)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C17(H17), C0AA(H0AA), C6AA(H6AA), C7AA(H7AA)
3.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C21(H21A,H21B), C20(H20A,H20B), C20(H20C,H20D), C16(H16A,
 H16B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C14(H14A,H14B), C18(H18A,H18B),
 C1AA(H1AA,H1AB), C12(H12A,H12B), C13(H13A,H13B), C2AA(H2AA,H2AB), C4AA(H4AA,
 H4AB), C5AA(H5AA,H5AB)
3.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C10(H10A,H10B,H10C), C15(H15A,H15B,H15C), C15(H15D,H15E,
 H15F), C19(H19A,H19B,H19C), C11(H11A,H11B,H11C), C3AA(H3AA,H3AB,H3AC)
;
_atom_sites_solution_hydrogens   mixed
_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
N1 N 0.9299(2) 0.1352(2) 0.52362(17) 0.0271(5) Uani 1 1 d . . . . .
N5 N 1.1331(3) 0.2362(2) 0.45481(19) 0.0315(5) Uani 1 1 d . . . . .
N2 N 0.9335(2) 0.3728(2) 0.52236(17) 0.0260(5) Uani 1 1 d . . . . .
O2 O 0.7416(2) 0.51104(19) 0.58551(16) 0.0356(5) Uani 1 1 d . . . . .
O1 O 0.7286(2) 0.0281(2) 0.58361(17) 0.0378(5) Uani 1 1 d . . . . .
N4 N 0.4903(3) 0.4047(2) 0.6480(2) 0.0349(6) Uani 1 1 d . . . . .
N3 N 0.4812(3) 0.1627(3) 0.6440(2) 0.0370(6) Uani 1 1 d . . . . .
C23 C -0.1992(4) 0.4776(6) 0.8801(3) 0.0666(12) Uani 1 1 d . . . . .
H23A H -0.226217 0.396402 0.819433 0.100 Uiso 1 1 calc GR . . . .
H23B H -0.297265 0.519308 0.904326 0.100 Uiso 1 1 calc GR . . . .
H23C H -0.145686 0.445763 0.933891 0.100 Uiso 1 1 calc GR . . . .
C22 C -0.0877(4) 0.5887(5) 0.8532(3) 0.0597(10) Uani 1 1 d . . . . .
H22A H -0.143938 0.624122 0.801358 0.072 Uiso 1 1 calc R . . . .
H22B H -0.059362 0.669942 0.914843 0.072 Uiso 1 1 calc R . . . .
C21 C 0.0646(4) 0.5276(4) 0.8119(3) 0.0493(8) Uani 1 1 d . . . . .
H21A H 0.119903 0.491959 0.863987 0.059 Uiso 1 1 calc R . . . .
H21B H 0.035311 0.445829 0.750730 0.059 Uiso 1 1 calc R . . . .
C20 C 0.1795(4) 0.6338(4) 0.7837(3) 0.0530(9) Uani 1 1 d . . . . .
H20A H 0.189265 0.724365 0.839129 0.064 Uiso 0.687(6) 1 calc R . P A 1
H20B H 0.134461 0.652426 0.721004 0.064 Uiso 0.687(6) 1 calc R . P A 1
H20C H 0.251880 0.682970 0.844869 0.064 Uiso 0.313(6) 1 calc R . P A 2
H20D H 0.116431 0.706098 0.766736 0.064 Uiso 0.313(6) 1 calc R . P A 2
C17 C 0.3486(5) 0.5827(4) 0.7654(3) 0.0281(9) Uani 0.687(6) 1 d . . P A 1
H17 H 0.387383 0.551932 0.825335 0.034 Uiso 0.687(6) 1 calc R . P A 1
C16 C 0.3315(8) 0.4518(7) 0.6692(4) 0.0279(11) Uani 0.687(6) 1 d . . P A 1
H16A H 0.260807 0.374355 0.681304 0.033 Uiso 0.687(6) 1 calc R . P A 1
H16B H 0.283340 0.477457 0.610165 0.033 Uiso 0.687(6) 1 calc R . P A 1
C0BA C 0.5511(3) 0.2800(3) 0.62972(19) 0.0260(5) Uani 1 1 d . . . . .
C5 C 0.3253(3) 0.1301(3) 0.6781(3) 0.0407(7) Uani 1 1 d . . . . .
C7 C 0.1455(10) 0.1688(10) 0.8215(7) 0.090(3) Uani 0.687(6) 1 d . . P A 1
H7A H 0.142435 0.215915 0.895372 0.108 Uiso 0.687(6) 1 calc R . P A 1
H7B H 0.077389 0.218828 0.784569 0.108 Uiso 0.687(6) 1 calc R . P A 1
C8 C 0.0732(9) 0.0199(11) 0.7996(8) 0.097(3) Uani 0.687(6) 1 d . . P A 1
H8A H 0.138330 -0.026355 0.840949 0.116 Uiso 0.687(6) 1 calc R . P A 1
H8B H 0.087708 -0.028355 0.727140 0.116 Uiso 0.687(6) 1 calc R . P A 1
C9 C -0.1076(12) -0.0141(16) 0.8170(8) 0.106(3) Uani 0.687(6) 1 d . . P A 1
H9A H -0.174601 0.020921 0.769277 0.127 Uiso 0.687(6) 1 calc R . P A 1
H9B H -0.130325 -0.118516 0.797200 0.127 Uiso 0.687(6) 1 calc R . P A 1
C10 C -0.1559(10) 0.0381(14) 0.9101(8) 0.116(4) Uani 0.687(6) 1 d . . P A 1
H10A H -0.141062 0.141992 0.929841 0.175 Uiso 0.687(6) 1 calc GR . P A 1
H10B H -0.092777 0.003506 0.958748 0.175 Uiso 0.687(6) 1 calc GR . P A 1
H10C H -0.269287 0.007247 0.910261 0.175 Uiso 0.687(6) 1 calc GR . P A 1
C4 C 0.7098(3) 0.2703(3) 0.58991(19) 0.0248(5) Uani 1 1 d . . . . .
C2 C 0.7851(3) 0.1414(3) 0.56755(19) 0.0264(5) Uani 1 1 d . . . . .
C1 C 0.9978(3) 0.2478(2) 0.50029(18) 0.0235(5) Uani 1 1 d . . . . .
C3 C 0.7923(3) 0.3895(2) 0.56777(19) 0.0256(5) Uani 1 1 d . . . . .
C14 C 0.4412(8) 0.1268(7) 0.8509(4) 0.0656(17) Uani 0.687(6) 1 d . . P A 1
H14A H 0.545439 0.129316 0.820858 0.079 Uiso 0.687(6) 1 calc R . P A 1
H14B H 0.405785 0.026715 0.845076 0.079 Uiso 0.687(6) 1 calc R . P A 1
C15 C 0.4595(9) 0.2151(9) 0.9645(4) 0.117(2) Uani 1 1 d . . . . .
H15A H 0.537993 0.175705 1.001659 0.175 Uiso 0.687(6) 1 calc GR . P A 1
H15B H 0.356049 0.211776 0.993885 0.175 Uiso 0.687(6) 1 calc GR . P A 1
H15C H 0.495902 0.313679 0.969828 0.175 Uiso 0.687(6) 1 calc GR . P A 1
H15D H 0.530503 0.295131 1.007735 0.175 Uiso 0.313(6) 1 calc GR . P A 2
H15E H 0.516600 0.129315 0.948311 0.175 Uiso 0.313(6) 1 calc GR . P A 2
H15F H 0.365419 0.200068 1.000695 0.175 Uiso 0.313(6) 1 calc GR . P A 2
C18 C 0.4675(8) 0.6995(6) 0.7541(5) 0.0358(12) Uani 0.687(6) 1 d . . P A 1
H18A H 0.575893 0.667500 0.758453 0.043 Uiso 0.687(6) 1 calc R . P A 1
H18B H 0.462559 0.783441 0.813699 0.043 Uiso 0.687(6) 1 calc R . P A 1
C19 C 0.4503(10) 0.7492(6) 0.6567(7) 0.0390(15) Uani 0.687(6) 1 d . . P A 1
H19A H 0.472515 0.672312 0.597242 0.058 Uiso 0.687(6) 1 calc GR . P A 1
H19B H 0.526398 0.832121 0.663843 0.058 Uiso 0.687(6) 1 calc GR . P A 1
H19C H 0.341117 0.774557 0.647391 0.058 Uiso 0.687(6) 1 calc GR . P A 1
C1AA C 0.1906(14) 0.0517(15) 0.8169(12) 0.065(4) Uani 0.313(6) 1 d . . P A 2
H1AA H 0.210687 0.054512 0.889285 0.078 Uiso 0.313(6) 1 calc R . P A 2
H1AB H 0.167014 -0.049329 0.777465 0.078 Uiso 0.313(6) 1 calc R . P A 2
C12 C -0.0987(19) 0.0833(18) 0.8546(15) 0.072(5) Uani 0.313(6) 1 d . . P A 2
H12A H -0.184344 0.141985 0.842959 0.087 Uiso 0.313(6) 1 calc R . P A 2
H12B H -0.067427 0.116171 0.928796 0.087 Uiso 0.313(6) 1 calc R . P A 2
C13 C 0.033(2) 0.127(2) 0.8085(14) 0.082(5) Uiso 0.313(6) 1 d . . P A 2
H13A H 0.058811 0.230465 0.839377 0.099 Uiso 0.313(6) 1 calc R . P A 2
H13B H 0.001306 0.111245 0.735256 0.099 Uiso 0.313(6) 1 calc R . P A 2
C11 C -0.1804(16) -0.0637(18) 0.8355(10) 0.065(4) Uani 0.313(6) 1 d . . P A 2
H11A H -0.191932 -0.111450 0.761956 0.097 Uiso 0.313(6) 1 calc GR . P A 2
H11B H -0.286384 -0.057463 0.862072 0.097 Uiso 0.313(6) 1 calc GR . P A 2
H11C H -0.116132 -0.117945 0.869982 0.097 Uiso 0.313(6) 1 calc GR . P A 2
H5A H 1.174(4) 0.309(4) 0.439(2) 0.029(7) Uiso 1 1 d . . . . .
H5B H 1.178(4) 0.152(4) 0.445(3) 0.042(9) Uiso 1 1 d . . . . .
H4 H 0.556(5) 0.468(4) 0.634(3) 0.049(10) Uiso 1 1 d . . . . .
H3 H 0.551(5) 0.087(5) 0.623(3) 0.064(12) Uiso 1 1 d . . . . .
C0AA C 0.2877(14) 0.5732(15) 0.6910(13) 0.066(4) Uani 0.313(6) 1 d . . P A 2
H0AA H 0.211737 0.526857 0.629904 0.079 Uiso 0.313(6) 1 calc R . P A 2
C2AA C 0.407(2) 0.700(2) 0.6586(15) 0.064(5) Uani 0.313(6) 1 d . . P A 2
H2AA H 0.463233 0.657412 0.597046 0.076 Uiso 0.313(6) 1 calc R . P A 2
H2AB H 0.343954 0.774982 0.646029 0.076 Uiso 0.313(6) 1 calc R . P A 2
C3AA C 0.514(3) 0.753(2) 0.7440(18) 0.094(8) Uani 0.313(6) 1 d . . P A 2
H3AA H 0.568960 0.843430 0.741951 0.141 Uiso 0.313(6) 1 calc GR . P A 2
H3AB H 0.593449 0.685210 0.744623 0.141 Uiso 0.313(6) 1 calc GR . P A 2
H3AC H 0.456347 0.768711 0.805827 0.141 Uiso 0.313(6) 1 calc GR . P A 2
C4AA C 0.4045(17) 0.2483(14) 0.8626(9) 0.060(3) Uani 0.313(6) 1 d . . P A 2
H4AA H 0.319169 0.313892 0.874574 0.072 Uiso 0.313(6) 1 calc R . P A 2
H4AB H 0.495680 0.292808 0.836348 0.072 Uiso 0.313(6) 1 calc R . P A 2
C5AA C 0.368(3) 0.463(2) 0.7136(18) 0.071(6) Uani 0.313(6) 1 d . . P A 2
H5AA H 0.286733 0.384513 0.712080 0.085 Uiso 0.313(6) 1 calc R . P A 2
H5AB H 0.417613 0.499363 0.784327 0.085 Uiso 0.313(6) 1 calc R . P A 2
C6AA C 0.3178(7) 0.1882(7) 0.7932(5) 0.0552(15) Uani 0.687(6) 1 d . . P A 1
H6AA H 0.348115 0.292726 0.811437 0.066 Uiso 0.687(6) 1 calc R . P A 1
C7AA C 0.3402(11) 0.1024(11) 0.7843(7) 0.032(2) Uani 0.313(6) 1 d . . P A 2
H7AA H 0.420428 0.032115 0.783363 0.039 Uiso 0.313(6) 1 calc R . P A 2
H2 H 0.968(10) 0.445(8) 0.516(6) 0.14(3) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C2 1.385(3) . ?
N1 C1 1.339(3) . ?
N5 C1 1.324(3) . ?
N2 C1 1.345(3) . ?
N2 C3 1.369(3) . ?
O2 C3 1.265(3) . ?
O1 C2 1.264(3) . ?
N4 C16 1.463(7) . ?
N4 C0BA 1.330(3) . ?
N4 C5AA 1.445(19) . ?
N3 C0BA 1.329(3) . ?
N3 C5 1.459(3) . ?
C23 C22 1.528(7) . ?
C22 C21 1.523(4) . ?
C21 C20 1.518(5) . ?
C20 C17 1.552(5) . ?
C20 C0AA 1.604(15) . ?
C17 C16 1.554(7) . ?
C17 C18 1.518(6) . ?
C0BA C4 1.468(3) . ?
C5 C6AA 1.524(7) . ?
C5 C7AA 1.556(10) . ?
C7 C8 1.489(14) . ?
C7 C6AA 1.532(9) . ?
C8 C9 1.578(12) . ?
C9 C10 1.331(14) . ?
C4 C2 1.425(3) . ?
C4 C3 1.437(3) . ?
C14 C15 1.546(8) . ?
C14 C6AA 1.531(9) . ?
C15 C4AA 1.576(14) . ?
C18 C19 1.551(11) . ?
C1AA C13 1.58(2) . ?
C1AA C7AA 1.459(13) . ?
C12 C13 1.41(2) . ?
C12 C11 1.51(2) . ?
C0AA C2AA 1.72(3) . ?
C0AA C5AA 1.42(3) . ?
C2AA C3AA 1.39(3) . ?
C4AA C7AA 1.571(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C2 120.7(2) . . ?
C1 N2 C3 121.1(2) . . ?
C0BA N4 C16 134.2(4) . . ?
C0BA N4 C5AA 130.8(9) . . ?
C0BA N3 C5 132.5(2) . . ?
C21 C22 C23 111.5(3) . . ?
C20 C21 C22 113.6(3) . . ?
C21 C20 C17 113.2(3) . . ?
C21 C20 C0AA 117.2(5) . . ?
C20 C17 C16 107.4(4) . . ?
C18 C17 C20 112.0(4) . . ?
C18 C17 C16 111.9(4) . . ?
N4 C16 C17 108.6(4) . . ?
N4 C0BA C4 117.3(2) . . ?
N3 C0BA N4 126.0(2) . . ?
N3 C0BA C4 116.7(2) . . ?
N3 C5 C6AA 113.0(3) . . ?
N3 C5 C7AA 112.0(4) . . ?
C8 C7 C6AA 116.5(7) . . ?
C7 C8 C9 121.3(9) . . ?
C10 C9 C8 118.2(11) . . ?
C2 C4 C0BA 121.6(2) . . ?
C2 C4 C3 117.4(2) . . ?
C3 C4 C0BA 121.0(2) . . ?
N1 C2 C4 119.3(2) . . ?
O1 C2 N1 115.9(2) . . ?
O1 C2 C4 124.8(2) . . ?
N1 C1 N2 122.1(2) . . ?
N5 C1 N1 119.0(2) . . ?
N5 C1 N2 118.9(2) . . ?
N2 C3 C4 119.3(2) . . ?
O2 C3 N2 116.4(2) . . ?
O2 C3 C4 124.3(2) . . ?
C6AA C14 C15 109.3(5) . . ?
C17 C18 C19 118.8(5) . . ?
C7AA C1AA C13 120.7(12) . . ?
C13 C12 C11 128.6(17) . . ?
C12 C13 C1AA 116.3(16) . . ?
C20 C0AA C2AA 114.8(11) . . ?
C5AA C0AA C20 106.9(13) . . ?
C5AA C0AA C2AA 115.5(13) . . ?
C3AA C2AA C0AA 102.9(19) . . ?
C7AA C4AA C15 106.5(9) . . ?
C0AA C5AA N4 117.3(16) . . ?
C5 C6AA C7 110.0(5) . . ?
C5 C6AA C14 111.3(4) . . ?
C14 C6AA C7 114.6(6) . . ?
C5 C7AA C4AA 106.0(8) . . ?
C1AA C7AA C5 114.6(9) . . ?
C1AA C7AA C4AA 108.8(10) . . ?

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
N4 C0BA C4 C2 -179.8(2) . . . . ?
N4 C0BA C4 C3 -2.6(4) . . . . ?
N3 C0BA C4 C2 0.1(4) . . . . ?
N3 C0BA C4 C3 177.3(2) . . . . ?
N3 C5 C6AA C7 172.0(5) . . . . ?
N3 C5 C6AA C14 -59.9(6) . . . . ?
N3 C5 C7AA C1AA -172.6(8) . . . . ?
N3 C5 C7AA C4AA 67.3(8) . . . . ?
C23 C22 C21 C20 179.9(3) . . . . ?
C22 C21 C20 C17 166.9(3) . . . . ?
C22 C21 C20 C0AA -148.3(6) . . . . ?
C21 C20 C17 C16 65.8(5) . . . . ?
C21 C20 C17 C18 -170.9(4) . . . . ?
C21 C20 C0AA C2AA 176.7(9) . . . . ?
C21 C20 C0AA C5AA -53.7(15) . . . . ?
C20 C17 C16 N4 177.9(4) . . . . ?
C20 C17 C18 C19 -70.1(7) . . . . ?
C20 C0AA C2AA C3AA 66.2(16) . . . . ?
C20 C0AA C5AA N4 -171.6(14) . . . . ?
C16 N4 C0BA N3 -12.8(6) . . . . ?
C16 N4 C0BA C4 167.1(4) . . . . ?
C16 C17 C18 C19 50.6(7) . . . . ?
C0BA N4 C16 C17 130.2(4) . . . . ?
C0BA N4 C5AA C0AA -157.6(11) . . . . ?
C0BA N3 C5 C6AA -77.6(5) . . . . ?
C0BA N3 C5 C7AA -112.6(5) . . . . ?
C0BA C4 C2 N1 175.6(2) . . . . ?
C0BA C4 C2 O1 -3.4(4) . . . . ?
C0BA C4 C3 N2 -174.3(2) . . . . ?
C0BA C4 C3 O2 4.1(4) . . . . ?
C5 N3 C0BA N4 2.4(5) . . . . ?
C5 N3 C0BA C4 -177.5(3) . . . . ?
C7 C8 C9 C10 -58.1(15) . . . . ?
C8 C7 C6AA C5 63.6(9) . . . . ?
C8 C7 C6AA C14 -62.7(10) . . . . ?
C2 N1 C1 N5 -177.4(2) . . . . ?
C2 N1 C1 N2 3.2(4) . . . . ?
C2 C4 C3 N2 3.1(4) . . . . ?
C2 C4 C3 O2 -178.5(2) . . . . ?
C1 N1 C2 O1 177.8(2) . . . . ?
C1 N1 C2 C4 -1.3(4) . . . . ?
C1 N2 C3 O2 180.0(2) . . . . ?
C1 N2 C3 C4 -1.5(4) . . . . ?
C3 N2 C1 N1 -1.7(4) . . . . ?
C3 N2 C1 N5 178.9(2) . . . . ?
C3 C4 C2 N1 -1.7(4) . . . . ?
C3 C4 C2 O1 179.2(3) . . . . ?
C15 C14 C6AA C5 165.7(5) . . . . ?
C15 C14 C6AA C7 -68.6(9) . . . . ?
C15 C4AA C7AA C5 -166.6(7) . . . . ?
C15 C4AA C7AA C1AA 69.6(12) . . . . ?
C18 C17 C16 N4 54.6(6) . . . . ?
C13 C1AA C7AA C5 -47.2(18) . . . . ?
C13 C1AA C7AA C4AA 71.2(17) . . . . ?
C11 C12 C13 C1AA -57(3) . . . . ?
C2AA C0AA C5AA N4 -42(2) . . . . ?
C5AA N4 C0BA N3 21.7(14) . . . . ?
C5AA N4 C0BA C4 -158.4(14) . . . . ?
C5AA C0AA C2AA C3AA -59(2) . . . . ?
C6AA C7 C8 C9 -175.0(8) . . . . ?
C7AA C1AA C13 C12 -171.5(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_DIFMX02_mo_sgn_mhr_2_1_0m_a 
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*0.75
RESPONSE: ...
;
_vrf_RINTA01_mo_sgn_mhr_2_1_0m_a 
;
PROBLEM: The value of Rint is greater than 0.12
RESPONSE: ...
;
_vrf_PLAT417_mo_sgn_mhr_2_1_0m_a 
;
PROBLEM: Short Inter D-H..H-D       H2       ..H2       .       1.37 Ang.  
RESPONSE: It is a consequence of crystal packing, due to center of symmetry 
D-H..H-D       H2       ..H2 is seen in the crystal structure.

;
_vrf_PLAT241_mo_sgn_mhr_2_1_0m_a 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C15 Check 
RESPONSE: C15 is assigned appropriately and is not any other atom.
;
_vrf_PLAT020_mo_sgn_mhr_2_1_0m_a 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.163 Report
RESPONSE: Crystal quality is not good hence Rint is greater than expected. 
;
_vrf_PLAT097_mo_sgn_mhr_2_1_0m_a 
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       0.68 eA-3  
RESPONSE: ...
;
_vrf_PLAT213_mo_sgn_mhr_2_1_0m_a 
;
PROBLEM: Atom C1AA            has ADP max/min Ratio .....        3.4 prolat
RESPONSE: ...
;
_vrf_PLAT220_mo_sgn_mhr_2_1_0m_a 
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        5.0 Ratio 
RESPONSE: ...
;
_vrf_PLAT222_mo_sgn_mhr_2_1_0m_a 
;
PROBLEM: NonSolvent Resd 1  H   Uiso(max)/Uiso(min) Range        6.0 Ratio 
RESPONSE: ...
;
_vrf_PLAT340_mo_sgn_mhr_2_1_0m_a 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00483 Ang.  
RESPONSE: ...
;
# end Validation Reply Form
