# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_SUST_1495_0ma
_database_code_depnum_ccdc_archive 'CCDC 2040385'
loop_
_audit_author_name
_audit_author_address
'Tuanli Yao'
;Shaanxi University of Science and Technology
China
;
_audit_update_record             
;
2020-10-24 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        N-(2,6-dimethylphenyl)-2-pivalamidobenzamide
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H22 N2 O2'
_chemical_formula_weight         322.39

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.135(2)
_cell_length_b                   10.7195(17)
_cell_length_c                   13.166(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.281(10)
_cell_angle_gamma                90
_cell_volume                     1811.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    302(2)
_cell_measurement_reflns_used    2749
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      23.24

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_F_000             688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.077
_shelx_estimated_absorpt_T_min   0.989
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      302(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17156
_diffrn_reflns_av_unetI/netI     0.0973
_diffrn_reflns_av_R_equivalents  0.1124
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.476
_diffrn_reflns_theta_max         27.607
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4138
_reflns_number_gt                1734
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0850P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0091(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4138
_refine_ls_number_parameters     223
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1789
_refine_ls_R_factor_gt           0.0621
_refine_ls_wR_factor_ref         0.1964
_refine_ls_wR_factor_gt          0.1478
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.1569(2) 0.6654(3) 0.3682(2) 0.0526(8) Uani 1 1 d . . . . .
C2 C 0.1254(2) 0.6832(3) 0.2624(3) 0.0717(10) Uani 1 1 d . . . . .
H2 H 0.0954 0.6176 0.2203 0.086 Uiso 1 1 calc R U . . .
C3 C 0.1378(3) 0.7968(4) 0.2184(3) 0.0754(10) Uani 1 1 d . . . . .
H3 H 0.1161 0.8071 0.1470 0.090 Uiso 1 1 calc R U . . .
C4 C 0.2146(2) 0.8805(3) 0.3851(2) 0.0527(8) Uani 1 1 d . . . . .
C5 C 0.2019(2) 0.7653(2) 0.4283(2) 0.0429(7) Uani 1 1 d . . . . .
C6 C 0.1404(3) 0.5422(3) 0.4152(3) 0.0811(10) Uani 1 1 d . . . . .
H6A H 0.2065 0.5022 0.4396 0.122 Uiso 1 1 calc R U . . .
H6B H 0.0974 0.4905 0.3637 0.122 Uiso 1 1 calc R U . . .
H6C H 0.1068 0.5546 0.4723 0.122 Uiso 1 1 calc R U . . .
C7 C 0.2630(3) 0.9871(3) 0.4514(3) 0.0834(11) Uani 1 1 d . . . . .
H7A H 0.2214 1.0069 0.5010 0.125 Uiso 1 1 calc R U . . .
H7B H 0.2667 1.0585 0.4083 0.125 Uiso 1 1 calc R U . . .
H7C H 0.3319 0.9643 0.4873 0.125 Uiso 1 1 calc R U . . .
C8 C 0.3191(2) 0.6909(2) 0.5865(2) 0.0421(7) Uani 1 1 d . . . . .
C9 C 0.34913(19) 0.7059(2) 0.7018(2) 0.0409(6) Uani 1 1 d . . . . .
C10 C 0.3347(2) 0.8192(2) 0.7470(2) 0.0504(7) Uani 1 1 d . . . . .
H10 H 0.3042 0.8846 0.7049 0.061 Uiso 1 1 calc R U . . .
C11 C 0.3640(2) 0.8375(3) 0.8514(2) 0.0616(8) Uani 1 1 d . . . . .
H11 H 0.3533 0.9144 0.8801 0.074 Uiso 1 1 calc R U . . .
C12 C 0.4097(2) 0.7413(3) 0.9144(2) 0.0619(9) Uani 1 1 d . . . . .
H12 H 0.4303 0.7536 0.9857 0.074 Uiso 1 1 calc R U . . .
C13 C 0.4251(2) 0.6277(3) 0.8724(2) 0.0527(7) Uani 1 1 d . . . . .
H13 H 0.4551 0.5631 0.9158 0.063 Uiso 1 1 calc R U . . .
C14 C 0.39625(19) 0.6077(2) 0.7658(2) 0.0419(7) Uani 1 1 d . . . . .
C15 C 0.42630(19) 0.3794(2) 0.7626(2) 0.0442(7) Uani 1 1 d . . . . .
C16 C 0.4542(2) 0.2744(2) 0.6958(2) 0.0495(7) Uani 1 1 d . . . . .
C17 C 0.4057(2) 0.1534(3) 0.7238(3) 0.0700(9) Uani 1 1 d . . . . .
H17A H 0.4282 0.1380 0.7970 0.105 Uiso 1 1 calc R U . . .
H17B H 0.4273 0.0856 0.6856 0.105 Uiso 1 1 calc R U . . .
H17C H 0.3312 0.1603 0.7064 0.105 Uiso 1 1 calc R U . . .
C18 C 0.5731(2) 0.2622(3) 0.7229(3) 0.0828(11) Uani 1 1 d . . . . .
H18A H 0.6039 0.3347 0.6988 0.124 Uiso 1 1 calc R U . . .
H18B H 0.5935 0.1892 0.6900 0.124 Uiso 1 1 calc R U . . .
H18C H 0.5965 0.2551 0.7969 0.124 Uiso 1 1 calc R U . . .
C19 C 0.4166(3) 0.2974(3) 0.5795(2) 0.0807(11) Uani 1 1 d . . . . .
H19A H 0.3425 0.3099 0.5639 0.121 Uiso 1 1 calc R U . . .
H19B H 0.4334 0.2266 0.5416 0.121 Uiso 1 1 calc R U . . .
H19C H 0.4503 0.3703 0.5598 0.121 Uiso 1 1 calc R U . . .
C00G C 0.1811(3) 0.8937(3) 0.2776(3) 0.0672(9) Uani 1 1 d . . . . .
H00G H 0.1888 0.9701 0.2465 0.081 Uiso 1 1 calc R U . . .
N1 N 0.23274(16) 0.75314(18) 0.53950(16) 0.0446(6) Uani 1 1 d . . . . .
N2 N 0.41451(16) 0.49433(18) 0.71793(16) 0.0444(6) Uani 1 1 d . . . . .
O1 O 0.37149(15) 0.62714(18) 0.53836(14) 0.0589(6) Uani 1 1 d . . . . .
O2 O 0.41890(16) 0.36114(17) 0.85297(15) 0.0599(6) Uani 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
C1 C2 1.380(4) . ?
C1 C5 1.387(4) . ?
C1 C6 1.494(4) . ?
C2 C3 1.372(4) . ?
C2 H2 0.9300 . ?
C3 C00G 1.350(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(4) . ?
C4 C00G 1.397(4) . ?
C4 C7 1.495(4) . ?
C5 N1 1.440(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 O1 1.236(3) . ?
C8 N1 1.348(3) . ?
C8 C9 1.494(3) . ?
C9 C10 1.383(3) . ?
C9 C14 1.407(3) . ?
C10 C11 1.361(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.378(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.370(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.391(3) . ?
C13 H13 0.9300 . ?
C14 N2 1.413(3) . ?
C15 O2 1.230(3) . ?
C15 N2 1.360(3) . ?
C15 C16 1.520(4) . ?
C16 C17 1.525(4) . ?
C16 C19 1.526(4) . ?
C16 C18 1.533(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C00G H00G 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
C2 C1 C5 118.0(3) . . ?
C2 C1 C6 120.1(3) . . ?
C5 C1 C6 121.9(3) . . ?
C3 C2 C1 120.8(3) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C00G C3 C2 120.9(3) . . ?
C00G C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C00G 117.9(3) . . ?
C5 C4 C7 121.0(3) . . ?
C00G C4 C7 121.1(3) . . ?
C4 C5 C1 121.9(3) . . ?
C4 C5 N1 117.8(3) . . ?
C1 C5 N1 120.3(2) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C8 N1 123.0(2) . . ?
O1 C8 C9 121.7(2) . . ?
N1 C8 C9 115.3(2) . . ?
C10 C9 C14 118.8(3) . . ?
C10 C9 C8 120.1(2) . . ?
C14 C9 C8 121.1(2) . . ?
C11 C10 C9 121.8(3) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C10 C11 C12 119.5(3) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 120.8(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C13 C14 C9 118.7(2) . . ?
C13 C14 N2 123.2(2) . . ?
C9 C14 N2 118.1(2) . . ?
O2 C15 N2 122.5(3) . . ?
O2 C15 C16 121.4(2) . . ?
N2 C15 C16 116.1(2) . . ?
C15 C16 C17 109.0(2) . . ?
C15 C16 C19 113.3(2) . . ?
C17 C16 C19 108.5(2) . . ?
C15 C16 C18 106.7(2) . . ?
C17 C16 C18 109.2(2) . . ?
C19 C16 C18 110.1(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C3 C00G C4 120.6(3) . . ?
C3 C00G H00G 119.7 . . ?
C4 C00G H00G 119.7 . . ?
C8 N1 C5 122.6(2) . . ?
C15 N2 C14 127.0(2) . . ?

_refine_diff_density_max         0.450
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.049



