# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2195416'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;Texas A  M university
United States of America
;
_audit_update_record             
;
2022-08-08 deposited with the CCDC.	2022-10-25 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2018-10-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H28 N6 Ni O2, C10 H8 N2'
_chemical_formula_sum            'C40 H36 N8 Ni O2'
_chemical_formula_weight         719.48
_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'
Ni Ni 0.3393 1.1124 '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                   17.601(2)
_cell_length_b                   11.3637(15)
_cell_length_c                   24.466(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.413(4)
_cell_angle_gamma                90
_cell_volume                     4884.8(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5666
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      24.073
_cell_measurement_theta_min      2.317
_shelx_estimated_absorpt_T_max   0.926
_shelx_estimated_absorpt_T_min   0.899
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 40584 reflections, Rint = 0.0997
 (30713 with I > 3sig(I), Rint = 0.0906)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    0.978
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.182
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0997
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3936
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        24.104
_diffrn_reflns_theta_max         24.10
_diffrn_reflns_theta_min         2.13
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker Photon'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3371
_reflns_number_total             3746
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 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 (Sheldrick, 2015)'
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         3746
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0914
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0769P)²+53.9586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2182
_refine_ls_wR_factor_ref         0.2214
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.500000 0.07049(7) 0.750000 0.0302(3) Uani 1 2 d S T P . .
O1 O 0.3927(2) 0.0704(3) 0.71144(14) 0.0346(9) Uani 1 1 d . . . . .
H1A H 0.380436 0.022094 0.685892 0.052 Uiso 1 1 d R . . . .
H1B H 0.349826 0.077614 0.725412 0.052 Uiso 1 1 d R . . . .
N1 N 0.5444(2) 0.0751(4) 0.67109(18) 0.0327(10) Uani 1 1 d . . . . .
N2 N 0.6227(3) 0.0323(4) 0.39050(19) 0.0425(12) Uani 1 1 d . . . . .
N3 N 0.500000 0.2579(5) 0.750000 0.0375(16) Uani 1 2 d S T P . .
N4 N 0.500000 0.8797(5) 0.750000 0.0279(13) Uani 1 2 d S T P . .
C1 C 0.5959(3) 0.0025(5) 0.6544(2) 0.0344(13) Uani 1 1 d . . . . .
H1 H 0.620701 -0.047849 0.680829 0.041 Uiso 1 1 calc R . . . .
C2 C 0.6167(3) -0.0057(5) 0.6009(2) 0.0390(14) Uani 1 1 d . . . . .
H2 H 0.653768 -0.061464 0.591212 0.047 Uiso 1 1 calc R . . . .
C3 C 0.5828(3) 0.0683(4) 0.5617(2) 0.0322(12) Uani 1 1 d . . . . .
C4 C 0.5299(3) 0.1503(4) 0.5800(2) 0.0326(12) Uani 1 1 d . . . . .
H4 H 0.506054 0.205307 0.555267 0.039 Uiso 1 1 calc R . . . .
C5 C 0.5134(3) 0.1495(4) 0.6335(2) 0.0314(12) Uani 1 1 d . . . . .
H5 H 0.477565 0.205336 0.645135 0.038 Uiso 1 1 calc R . . . .
C6 C 0.5981(3) 0.0570(4) 0.5028(2) 0.0345(12) Uani 1 1 d . . . . .
C7 C 0.6461(4) -0.0286(5) 0.4841(2) 0.0449(15) Uani 1 1 d . . . . .
H7 H 0.672251 -0.080443 0.509192 0.054 Uiso 1 1 calc R . . . .
C8 C 0.6559(4) -0.0383(6) 0.4285(2) 0.0480(15) Uani 1 1 d . . . . .
H8 H 0.688195 -0.099012 0.416617 0.058 Uiso 1 1 calc R . . . .
C9 C 0.5777(4) 0.1163(5) 0.4086(2) 0.0410(14) Uani 1 1 d . . . . .
H9 H 0.552882 0.167373 0.382488 0.049 Uiso 1 1 calc R . . . .
C10 C 0.5651(3) 0.1331(5) 0.4630(2) 0.0406(14) Uani 1 1 d . . . . .
H10 H 0.534038 0.196508 0.473622 0.049 Uiso 1 1 calc R . . . .
C11 C 0.5625(3) 0.3176(5) 0.7399(2) 0.0359(13) Uani 1 1 d . . . . .
H11 H 0.607310 0.275310 0.732629 0.043 Uiso 1 1 calc R . . . .
C12 C 0.5646(4) 0.4386(5) 0.7397(2) 0.0424(14) Uani 1 1 d . . . . .
H12 H 0.610459 0.478279 0.732548 0.051 Uiso 1 1 calc R . . . .
C13 C 0.500000 0.5028(6) 0.750000 0.042(2) Uani 1 2 d S T P . .
C14 C 0.500000 0.6337(6) 0.750000 0.0319(17) Uani 1 2 d S T P . .
C15 C 0.5656(3) 0.6963(4) 0.7645(2) 0.0321(12) Uani 1 1 d . . . . .
H15 H 0.611920 0.656778 0.774432 0.039 Uiso 1 1 calc R . . . .
C16 C 0.5620(3) 0.8180(4) 0.7643(2) 0.0335(12) Uani 1 1 d . . . . .
H16 H 0.607010 0.860135 0.775117 0.040 Uiso 1 1 calc R . . . .
N5 N 0.7491(5) 0.2148(8) 0.6411(3) 0.089(2) Uani 1 1 d . . . . .
C17 C 0.7108(6) 0.3008(9) 0.6230(5) 0.104(4) Uani 1 1 d . . . . .
H17 H 0.685500 0.351389 0.646974 0.125 Uiso 1 1 calc R . . . .
C18 C 0.7060(9) 0.3227(13) 0.5585(4) 0.147(6) Uani 1 1 d . . . . .
H18 H 0.676825 0.383953 0.541151 0.176 Uiso 1 1 calc R . . . .
C19 C 0.7486(7) 0.2436(12) 0.5306(3) 0.118(5) Uani 1 1 d . . . . .
C20 C 0.7867(6) 0.1578(12) 0.5612(4) 0.118(5) Uani 1 1 d . . . . .
H20 H 0.817716 0.106475 0.541422 0.141 Uiso 1 1 calc R . . . .
C21 C 0.7859(7) 0.1373(11) 0.6146(4) 0.106(3) Uani 1 1 d . . . . .
H21 H 0.810326 0.071292 0.631755 0.127 Uiso 1 1 calc R . . . .


_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
Ni1 O1 2.061(4) 2_656 ?
Ni1 O1 2.061(4) . ?
Ni1 N1 2.126(4) 2_656 ?
Ni1 N1 2.126(4) . ?
Ni1 N3 2.129(6) . ?
Ni1 N4 2.168(6) 1_545 ?
O1 H1A 0.8500 . ?
O1 H1B 0.8500 . ?
N1 C1 1.309(7) . ?
N1 C5 1.340(7) . ?
N2 C8 1.335(8) . ?
N2 C9 1.334(8) . ?
N3 C11 1.328(6) 2_656 ?
N3 C11 1.328(6) . ?
N4 C16 1.327(6) 2_656 ?
N4 C16 1.327(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.383(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(8) . ?
C3 C4 1.409(7) . ?
C3 C6 1.489(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.358(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.385(8) . ?
C6 C10 1.402(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(8) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.375(8) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.375(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(7) . ?
C13 C14 1.487(10) . ?
C14 C15 1.385(6) . ?
C14 C15 1.385(6) 2_656 ?
C15 H15 0.9500 . ?
C15 C16 1.383(7) . ?
C16 H16 0.9500 . ?
N5 C17 1.253(13) . ?
N5 C21 1.291(13) . ?
C17 H17 0.9500 . ?
C17 C18 1.596(16) . ?
C18 H18 0.9500 . ?
C18 C19 1.38(2) . ?
C19 C19 1.507(16) 7_656 ?
C19 C20 1.379(18) . ?
C20 H20 0.9500 . ?
C20 C21 1.328(13) . ?
C21 H21 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 O1 179.96(19) 2_656 . ?
O1 Ni1 N1 87.74(15) . . ?
O1 Ni1 N1 92.26(15) . 2_656 ?
O1 Ni1 N1 92.26(15) 2_656 . ?
O1 Ni1 N1 87.74(15) 2_656 2_656 ?
O1 Ni1 N3 90.02(10) 2_656 . ?
O1 Ni1 N3 90.02(10) . . ?
O1 Ni1 N4 89.98(10) 2_656 1_545 ?
O1 Ni1 N4 89.98(10) . 1_545 ?
N1 Ni1 N1 177.2(2) . 2_656 ?
N1 Ni1 N3 88.58(11) . . ?
N1 Ni1 N3 88.58(11) 2_656 . ?
N1 Ni1 N4 91.42(11) . 1_545 ?
N1 Ni1 N4 91.42(11) 2_656 1_545 ?
N3 Ni1 N4 180.0 . 1_545 ?
Ni1 O1 H1A 121.5 . . ?
Ni1 O1 H1B 128.8 . . ?
H1A O1 H1B 99.6 . . ?
C1 N1 Ni1 124.5(4) . . ?
C1 N1 C5 116.4(5) . . ?
C5 N1 Ni1 118.8(3) . . ?
C9 N2 C8 116.3(5) . . ?
C11 N3 Ni1 120.8(3) 2_656 . ?
C11 N3 Ni1 120.8(3) . . ?
C11 N3 C11 118.5(6) . 2_656 ?
C16 N4 Ni1 121.9(3) . 1_565 ?
C16 N4 Ni1 121.9(3) 2_656 1_565 ?
C16 N4 C16 116.2(6) 2_656 . ?
N1 C1 H1 117.8 . . ?
N1 C1 C2 124.4(5) . . ?
C2 C1 H1 117.8 . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.2(5) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 C4 116.6(5) . . ?
C2 C3 C6 121.6(5) . . ?
C4 C3 C6 121.7(5) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(5) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 124.3(5) . . ?
N1 C5 H5 117.8 . . ?
C4 C5 H5 117.8 . . ?
C7 C6 C3 122.0(5) . . ?
C7 C6 C10 116.1(5) . . ?
C10 C6 C3 121.9(5) . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.6(6) . . ?
C8 C7 H7 120.2 . . ?
N2 C8 C7 124.1(6) . . ?
N2 C8 H8 117.9 . . ?
C7 C8 H8 117.9 . . ?
N2 C9 H9 118.2 . . ?
N2 C9 C10 123.6(5) . . ?
C10 C9 H9 118.2 . . ?
C6 C10 H10 119.9 . . ?
C9 C10 C6 120.1(5) . . ?
C9 C10 H10 119.9 . . ?
N3 C11 H11 118.8 . . ?
N3 C11 C12 122.3(6) . . ?
C12 C11 H11 118.8 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(6) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C12 116.5(7) . 2_656 ?
C12 C13 C14 121.8(3) . . ?
C12 C13 C14 121.8(3) 2_656 . ?
C15 C14 C13 121.0(3) 2_656 . ?
C15 C14 C13 121.0(3) . . ?
C15 C14 C15 118.1(7) . 2_656 ?
C14 C15 H15 120.8 . . ?
C16 C15 C14 118.4(5) . . ?
C16 C15 H15 120.8 . . ?
N4 C16 C15 124.5(5) . . ?
N4 C16 H16 117.8 . . ?
C15 C16 H16 117.8 . . ?
C17 N5 C21 129.0(11) . . ?
N5 C17 H17 121.1 . . ?
N5 C17 C18 117.8(12) . . ?
C18 C17 H17 121.1 . . ?
C17 C18 H18 123.5 . . ?
C19 C18 C17 113.0(13) . . ?
C19 C18 H18 123.5 . . ?
C18 C19 C19 118.7(18) . 7_656 ?
C18 C19 C20 117.0(10) . . ?
C20 C19 C19 124.4(18) . 7_656 ?
C19 C20 H20 115.7 . . ?
C21 C20 C19 128.7(14) . . ?
C21 C20 H20 115.7 . . ?
N5 C21 C20 114.2(12) . . ?
N5 C21 H21 122.9 . . ?
C20 C21 H21 122.9 . . ?

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
Ni1 N1 C1 C2 170.1(4) . . . . ?
Ni1 N1 C5 C4 -171.2(4) . . . . ?
Ni1 N3 C11 C12 -179.8(4) . . . . ?
Ni1 N4 C16 C15 -179.3(4) 1_565 . . . ?
N1 C1 C2 C3 1.4(9) . . . . ?
N2 C9 C10 C6 -2.5(9) . . . . ?
N3 C11 C12 C13 -0.3(8) . . . . ?
C1 N1 C5 C4 2.8(8) . . . . ?
C1 C2 C3 C4 1.6(8) . . . . ?
C1 C2 C3 C6 -175.0(5) . . . . ?
C2 C3 C4 C5 -2.3(7) . . . . ?
C2 C3 C6 C7 0.8(8) . . . . ?
C2 C3 C6 C10 -178.7(5) . . . . ?
C3 C4 C5 N1 0.1(8) . . . . ?
C3 C6 C7 C8 177.3(5) . . . . ?
C3 C6 C10 C9 -176.8(5) . . . . ?
C4 C3 C6 C7 -175.6(5) . . . . ?
C4 C3 C6 C10 4.9(8) . . . . ?
C5 N1 C1 C2 -3.5(8) . . . . ?
C6 C3 C4 C5 174.3(5) . . . . ?
C6 C7 C8 N2 1.5(10) . . . . ?
C7 C6 C10 C9 3.7(8) . . . . ?
C8 N2 C9 C10 0.6(8) . . . . ?
C9 N2 C8 C7 -0.1(9) . . . . ?
C10 C6 C7 C8 -3.2(8) . . . . ?
C11 N3 C11 C12 0.2(4) 2_656 . . . ?
C11 C12 C13 C12 0.2(4) . . . 2_656 ?
C11 C12 C13 C14 -179.8(4) . . . . ?
C12 C13 C14 C15 -29.7(4) 2_656 . . 2_656 ?
C12 C13 C14 C15 150.3(4) . . . 2_656 ?
C12 C13 C14 C15 -29.7(4) . . . . ?
C12 C13 C14 C15 150.3(4) 2_656 . . . ?
C13 C14 C15 C16 -179.4(3) . . . . ?
C14 C15 C16 N4 -1.4(8) . . . . ?
C15 C14 C15 C16 0.6(3) 2_656 . . . ?
C16 N4 C16 C15 0.7(4) 2_656 . . . ?
N5 C17 C18 C19 -2.4(12) . . . . ?
C17 N5 C21 C20 4.9(16) . . . . ?
C17 C18 C19 C19 -178.0(8) . . . 7_656 ?
C17 C18 C19 C20 1.4(12) . . . . ?
C18 C19 C20 C21 2.9(15) . . . . ?
C19 C19 C20 C21 -177.7(10) 7_656 . . . ?
C19 C20 C21 N5 -6.1(16) . . . . ?
C21 N5 C17 C18 -1.0(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT369_4                   
;
PROBLEM: Long   C(sp2)-C(sp2) Bond  C17      - C18      .       1.60 Ang.  
RESPONSE: Thermal ellipsoids on the C10H8N2 group suggested disorder.
However no efforts were made to model the latter, given the resolution
of the data, and MASKed solvents using OLEX.
;
_vrf_PLAT420_4                   
;
PROBLEM: D-H Without Acceptor       O1       --H1B      .     Please Check 
RESPONSE: Hydrogen atoms were located at the electron densities obtained 
from difference Fourier maps and were set riding on the oxygen atoms.
;
# start Validation Reply Form
_vrf_THETM01_4                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: No reflections were observed above 47 degrees 2-theta 
to which the data collection was restrictred.
;
