# Electronic Supplementary Material (ESI) for RSC Advances.
# 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 
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data_mo_220531_mzj_3_1
_database_code_depnum_ccdc_archive 'CCDC 2181824'
loop_
_audit_author_name
_audit_author_address
'linwei Zeng'
;zhejiang university
China
;
_audit_update_record             
;
2022-06-25 deposited with the CCDC.	2022-08-25 downloaded from the CCDC.
;
_audit_creation_date             2022-06-01
_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         'C21 H24 N4 O'
_chemical_formula_sum            'C21 H24 N4 O'
_chemical_formula_weight         348.44
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.6474(5)
_cell_length_b                   8.3478(2)
_cell_length_c                   11.4696(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.6880(10)
_cell_angle_gamma                90
_cell_volume                     1928.63(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    169(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.64
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.967
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1095 before and 0.0540 after correction.
The Ratio of minimum to maximum transmission is 0.9518.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26386
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.119
_diffrn_reflns_theta_min         2.641
_diffrn_ambient_temperature      169.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_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                3708
_reflns_number_total             4258
_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 (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_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         0.193
_refine_diff_density_min         -0.167
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         4258
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0445P)²+0.5488P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1014
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C16(H16), C19(H19)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C8(H8), C5(H5), C12(H12), C7(H7), C6(H6), C15(H15),
 C13(H13), C14(H14)
2.c Idealised Me refined as rotating group:
 C17(H17a,H17b,H17c), C18(H18a,H18b,H18c), C20(H20a,H20b,H20c), C21(H21a,H21b,
 H21c)
;
_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
O1 O 0.73133(4) 0.23231(9) 0.54811(7) 0.02809(18) Uani 1 1 d . . . . .
N2 N 0.77826(5) 0.53613(11) 0.76806(8) 0.0291(2) Uani 1 1 d . . . . .
N3 N 0.73837(5) 0.64607(11) 0.78578(8) 0.0281(2) Uani 1 1 d . . . . .
N1 N 0.67861(5) 0.40983(11) 0.64022(8) 0.0284(2) Uani 1 1 d . . . . .
N4 N 0.76450(5) 0.76132(11) 0.85963(8) 0.0310(2) Uani 1 1 d . . . . .
C3 C 0.74672(5) 0.42379(12) 0.68435(9) 0.0262(2) Uani 1 1 d . . . . .
C1 C 0.67232(5) 0.29625(13) 0.56121(9) 0.0273(2) Uani 1 1 d . . . . .
C4 C 0.61184(5) 0.23186(13) 0.48584(10) 0.0297(2) Uani 1 1 d . . . . .
C2 C 0.77937(5) 0.31464(13) 0.62886(9) 0.0271(2) Uani 1 1 d . . . . .
C10 C 0.84810(5) 0.27280(13) 0.63348(10) 0.0291(2) Uani 1 1 d . . . . .
C9 C 0.61468(6) 0.12083(14) 0.39670(11) 0.0354(3) Uani 1 1 d . . . . .
H9 H 0.656468 0.085721 0.384573 0.042 Uiso 1 1 calc R . . . .
C16 C 0.71709(6) 0.88682(13) 0.87625(10) 0.0325(2) Uani 1 1 d . . . . .
H16 H 0.740852 0.961062 0.939861 0.039 Uiso 1 1 calc R . . . .
C11 C 0.86516(6) 0.17034(16) 0.54911(11) 0.0390(3) Uani 1 1 d . . . . .
H11 H 0.831406 0.127174 0.487196 0.047 Uiso 1 1 calc R . . . .
C8 C 0.55680(7) 0.06154(16) 0.32580(12) 0.0438(3) Uani 1 1 d . . . . .
H8 H 0.558888 -0.014117 0.264857 0.053 Uiso 1 1 calc R . . . .
C5 C 0.55012(6) 0.28460(17) 0.50202(12) 0.0435(3) Uani 1 1 d . . . . .
H5 H 0.547686 0.361501 0.561964 0.052 Uiso 1 1 calc R . . . .
C12 C 0.93082(7) 0.13101(18) 0.55479(13) 0.0482(3) Uani 1 1 d . . . . .
H12 H 0.941677 0.060303 0.497045 0.058 Uiso 1 1 calc R . . . .
C17 C 0.65892(6) 0.81494(16) 0.91975(12) 0.0414(3) Uani 1 1 d . . . . .
H17A H 0.634248 0.742348 0.858691 0.062 Uiso 1 1 calc GR . . . .
H17B H 0.629478 0.900946 0.934739 0.062 Uiso 1 1 calc GR . . . .
H17C H 0.675556 0.755227 0.993841 0.062 Uiso 1 1 calc GR . . . .
C19 C 0.83540(6) 0.77267(17) 0.91815(12) 0.0431(3) Uani 1 1 d . . . . .
H19 H 0.858718 0.679857 0.890474 0.052 Uiso 1 1 calc R . . . .
C7 C 0.49587(7) 0.11186(18) 0.34317(13) 0.0493(3) Uani 1 1 d . . . . .
H7 H 0.456163 0.069299 0.295255 0.059 Uiso 1 1 calc R . . . .
C6 C 0.49272(7) 0.2241(2) 0.43025(14) 0.0528(4) Uani 1 1 d . . . . .
H6 H 0.450737 0.259977 0.440868 0.063 Uiso 1 1 calc R . . . .
C15 C 0.89879(7) 0.33572(19) 0.72127(14) 0.0523(4) Uani 1 1 d . . . . .
H15 H 0.888479 0.406907 0.779226 0.063 Uiso 1 1 calc R . . . .
C13 C 0.98053(7) 0.19290(18) 0.64288(15) 0.0516(4) Uani 1 1 d . . . . .
H13 H 1.025552 0.164911 0.646792 0.062 Uiso 1 1 calc R . . . .
C18 C 0.69439(7) 0.98444(17) 0.76301(12) 0.0473(3) Uani 1 1 d . . . . .
H18A H 0.733133 1.030657 0.739102 0.071 Uiso 1 1 calc GR . . . .
H18B H 0.665007 1.070703 0.777768 0.071 Uiso 1 1 calc GR . . . .
H18C H 0.670374 0.914985 0.699053 0.071 Uiso 1 1 calc GR . . . .
C14 C 0.96416(7) 0.2958(2) 0.72516(17) 0.0651(5) Uani 1 1 d . . . . .
H14 H 0.998310 0.340225 0.785752 0.078 Uiso 1 1 calc R . . . .
C20 C 0.84400(9) 0.7585(2) 1.05262(14) 0.0647(5) Uani 1 1 d . . . . .
H20A H 0.823740 0.851422 1.082798 0.097 Uiso 1 1 calc GR . . . .
H20B H 0.891417 0.754555 1.090300 0.097 Uiso 1 1 calc GR . . . .
H20C H 0.822406 0.660305 1.071583 0.097 Uiso 1 1 calc GR . . . .
C21 C 0.86577(8) 0.9253(2) 0.88153(17) 0.0648(5) Uani 1 1 d . . . . .
H21A H 0.860438 0.927027 0.794503 0.097 Uiso 1 1 calc GR . . . .
H21B H 0.913113 0.928817 0.919775 0.097 Uiso 1 1 calc GR . . . .
H21C H 0.843355 1.018382 0.906690 0.097 Uiso 1 1 calc GR . . . .


_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 C1 1.3683(13) . ?
O1 C2 1.3821(13) . ?
N2 N3 1.2789(13) . ?
N2 C3 1.3967(14) . ?
N3 N4 1.3165(12) . ?
N1 C3 1.3910(14) . ?
N1 C1 1.2982(14) . ?
N4 C16 1.4745(14) . ?
N4 C19 1.4734(15) . ?
C3 C2 1.3705(15) . ?
C1 C4 1.4566(15) . ?
C4 C9 1.3907(16) . ?
C4 C5 1.3986(16) . ?
C2 C10 1.4511(15) . ?
C10 C11 1.3936(16) . ?
C10 C15 1.3863(17) . ?
C9 H9 0.9500 . ?
C9 C8 1.3811(17) . ?
C16 H16 1.0000 . ?
C16 C17 1.5214(17) . ?
C16 C18 1.5176(17) . ?
C11 H11 0.9500 . ?
C11 C12 1.3823(18) . ?
C8 H8 0.9500 . ?
C8 C7 1.382(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.3816(19) . ?
C12 H12 0.9500 . ?
C12 C13 1.373(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19 H19 1.0000 . ?
C19 C20 1.518(2) . ?
C19 C21 1.519(2) . ?
C7 H7 0.9500 . ?
C7 C6 1.381(2) . ?
C6 H6 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.3816(19) . ?
C13 H13 0.9500 . ?
C13 C14 1.372(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C14 H14 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C2 104.93(8) . . ?
N3 N2 C3 111.82(9) . . ?
N2 N3 N4 116.07(9) . . ?
C1 N1 C3 104.67(9) . . ?
N3 N4 C16 114.36(9) . . ?
N3 N4 C19 124.46(9) . . ?
C19 N4 C16 121.12(9) . . ?
N1 C3 N2 126.01(9) . . ?
C2 C3 N2 124.26(10) . . ?
C2 C3 N1 109.66(9) . . ?
O1 C1 C4 117.32(9) . . ?
N1 C1 O1 114.00(9) . . ?
N1 C1 C4 128.68(10) . . ?
C9 C4 C1 120.88(10) . . ?
C9 C4 C5 119.61(11) . . ?
C5 C4 C1 119.50(11) . . ?
O1 C2 C10 117.19(9) . . ?
C3 C2 O1 106.74(9) . . ?
C3 C2 C10 136.05(10) . . ?
C11 C10 C2 121.11(10) . . ?
C15 C10 C2 120.77(10) . . ?
C15 C10 C11 118.11(11) . . ?
C4 C9 H9 120.0 . . ?
C8 C9 C4 120.07(11) . . ?
C8 C9 H9 120.0 . . ?
N4 C16 H16 107.5 . . ?
N4 C16 C17 110.89(10) . . ?
N4 C16 C18 111.09(10) . . ?
C17 C16 H16 107.5 . . ?
C18 C16 H16 107.5 . . ?
C18 C16 C17 112.01(11) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.53(12) . . ?
C12 C11 H11 119.7 . . ?
C9 C8 H8 119.9 . . ?
C9 C8 C7 120.24(12) . . ?
C7 C8 H8 119.9 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.55(13) . . ?
C6 C5 H5 120.2 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.80(13) . . ?
C13 C12 H12 119.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C19 H19 107.8 . . ?
N4 C19 C20 109.92(12) . . ?
N4 C19 C21 110.92(12) . . ?
C20 C19 H19 107.8 . . ?
C20 C19 C21 112.52(13) . . ?
C21 C19 H19 107.8 . . ?
C8 C7 H7 120.0 . . ?
C6 C7 C8 119.96(12) . . ?
C6 C7 H7 120.0 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.56(13) . . ?
C7 C6 H6 119.7 . . ?
C10 C15 H15 119.7 . . ?
C14 C15 C10 120.56(13) . . ?
C14 C15 H15 119.7 . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 118.97(12) . . ?
C14 C13 H13 120.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C14 H14 119.5 . . ?
C13 C14 C15 121.02(13) . . ?
C13 C14 H14 119.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C4 C9 -5.91(15) . . . . ?
O1 C1 C4 C5 175.22(10) . . . . ?
O1 C2 C10 C11 8.61(16) . . . . ?
O1 C2 C10 C15 -172.31(12) . . . . ?
N2 N3 N4 C16 179.16(9) . . . . ?
N2 N3 N4 C19 1.95(16) . . . . ?
N2 C3 C2 O1 -176.54(9) . . . . ?
N2 C3 C2 C10 1.4(2) . . . . ?
N3 N2 C3 N1 -11.63(14) . . . . ?
N3 N2 C3 C2 165.06(10) . . . . ?
N3 N4 C16 C17 56.83(13) . . . . ?
N3 N4 C16 C18 -68.42(13) . . . . ?
N3 N4 C19 C20 -116.34(13) . . . . ?
N3 N4 C19 C21 118.58(12) . . . . ?
N1 C3 C2 O1 0.62(11) . . . . ?
N1 C3 C2 C10 178.60(12) . . . . ?
N1 C1 C4 C9 173.21(11) . . . . ?
N1 C1 C4 C5 -5.66(18) . . . . ?
C3 N2 N3 N4 -177.14(9) . . . . ?
C3 N1 C1 O1 -0.22(12) . . . . ?
C3 N1 C1 C4 -179.36(11) . . . . ?
C3 C2 C10 C11 -169.22(12) . . . . ?
C3 C2 C10 C15 9.9(2) . . . . ?
C1 O1 C2 C3 -0.71(11) . . . . ?
C1 O1 C2 C10 -179.14(9) . . . . ?
C1 N1 C3 N2 176.84(10) . . . . ?
C1 N1 C3 C2 -0.26(12) . . . . ?
C1 C4 C9 C8 -179.75(11) . . . . ?
C1 C4 C5 C6 179.73(12) . . . . ?
C4 C9 C8 C7 -0.1(2) . . . . ?
C4 C5 C6 C7 0.2(2) . . . . ?
C2 O1 C1 N1 0.60(12) . . . . ?
C2 O1 C1 C4 179.85(9) . . . . ?
C2 C10 C11 C12 -179.77(12) . . . . ?
C2 C10 C15 C14 -179.88(15) . . . . ?
C10 C11 C12 C13 -0.5(2) . . . . ?
C10 C15 C14 C13 -0.2(3) . . . . ?
C9 C4 C5 C6 0.8(2) . . . . ?
C9 C8 C7 C6 1.2(2) . . . . ?
C16 N4 C19 C20 66.64(15) . . . . ?
C16 N4 C19 C21 -58.44(15) . . . . ?
C11 C10 C15 C14 -0.8(2) . . . . ?
C11 C12 C13 C14 -0.5(3) . . . . ?
C8 C7 C6 C5 -1.2(2) . . . . ?
C5 C4 C9 C8 -0.88(18) . . . . ?
C12 C13 C14 C15 0.8(3) . . . . ?
C19 N4 C16 C17 -125.87(12) . . . . ?
C19 N4 C16 C18 108.88(13) . . . . ?
C15 C10 C11 C12 1.1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
