# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_mo_wj_0320_0m
_audit_block_doi                 10.5517/ccdc.csd.cc29lhq4
_database_code_depnum_ccdc_archive 'CCDC 2132946'
loop_
_audit_author_name
_audit_author_address
'Jian Wang'
;Chengdu University
China
;
_audit_update_record             
;
2022-01-07 deposited with the CCDC.	2022-05-09 downloaded from the CCDC.
;
_audit_creation_date             2020-12-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H29 N'
_chemical_formula_sum            'C30 H29 N'
_chemical_formula_weight         403.54
_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      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                   7.5023(9)
_cell_length_b                   12.0636(15)
_cell_length_c                   13.0703(12)
_cell_angle_alpha                95.483(4)
_cell_angle_beta                 97.326(4)
_cell_angle_gamma                94.209(5)
_cell_volume                     1163.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5822
_cell_measurement_temperature    296
_cell_measurement_theta_max      22.578
_cell_measurement_theta_min      2.196
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0822 before and 0.0573 after correction. The Ratio of minimum to maximum transmission is 0.9414. 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    1.152
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1058
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            52107
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.601
_diffrn_reflns_theta_min         2.196
_diffrn_ambient_temperature      296.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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                2832
_reflns_number_total             5384
_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 (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         0.124
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5384
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0570
_refine_ls_restrained_S_all      1.007
_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)+(0.0662P)²+0.1021P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1506
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C005(H005)
2.b Secondary CH2 refined with riding coordinates:
 C004(H00A,H00B), C007(H00C,H00D), C00D(H00F,H00G)
2.c Aromatic/amide H refined with riding coordinates:
 C006(H006), C008(H008), C009(H009), C00C(H00E), C00E(H00H), C00F(H00I),
 C00G(H00J), C00H(H00K), C00I(H00L), C00J(H00M), C00K(H00N), C00L(H00O),
 C00M(H00P), C00N(H00Q), C00O(H00R), C00P(H00S), C00Q(H00T), C00R(H00U),
 C00S(H00V), C00T(H00W), C00U(H00X), C00V(H00Y)
;
_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
N001 N 0.36199(16) 0.70421(10) 0.61765(9) 0.0452(3) Uani 1 1 d . . . . .
C002 C 0.1846(2) 0.86264(14) 0.65845(12) 0.0492(4) Uani 1 1 d . . . . .
C003 C 0.2510(2) 0.52256(13) 0.66714(12) 0.0478(4) Uani 1 1 d . . . . .
C004 C 0.1863(2) 0.74954(13) 0.59967(12) 0.0494(4) Uani 1 1 d . . . . .
H00A H 0.0951 0.6984 0.6205 0.059 Uiso 1 1 calc R . . . .
H00B H 0.1557 0.7552 0.5261 0.059 Uiso 1 1 calc R . . . .
C005 C 0.5021(2) 0.76508(14) 0.56971(11) 0.0495(4) Uani 1 1 d . . . . .
H005 H 0.4930 0.8451 0.5874 0.059 Uiso 1 1 calc R . . . .
C006 C 0.4767(2) 0.74416(15) 0.45354(12) 0.0546(4) Uani 1 1 d . . . . .
H006 H 0.5049 0.6752 0.4247 0.066 Uiso 1 1 calc R . . . .
C007 C 0.3478(2) 0.58329(13) 0.59201(12) 0.0532(4) Uani 1 1 d . . . . .
H00C H 0.4679 0.5584 0.5925 0.064 Uiso 1 1 calc R . . . .
H00D H 0.2836 0.5646 0.5226 0.064 Uiso 1 1 calc R . . . .
C008 C 0.4179(2) 0.81481(15) 0.38895(13) 0.0567(4) Uani 1 1 d . . . . .
H008 H 0.3967 0.8850 0.4186 0.068 Uiso 1 1 calc R . . . .
C009 C 0.2948(2) 0.54907(14) 0.77303(13) 0.0579(5) Uani 1 1 d . . . . .
H009 H 0.3837 0.6063 0.7987 0.070 Uiso 1 1 calc R . . . .
C00A C 0.7204(2) 0.73977(16) 0.73119(13) 0.0569(4) Uani 1 1 d . . . . .
C00B C 0.3821(2) 0.79509(15) 0.27514(13) 0.0569(4) Uani 1 1 d . . . . .
C00C C 0.1185(2) 0.43725(14) 0.63143(13) 0.0583(5) Uani 1 1 d . . . . .
H00E H 0.0871 0.4186 0.5604 0.070 Uiso 1 1 calc R . . . .
C00D C 0.6908(2) 0.73979(16) 0.61526(12) 0.0598(5) Uani 1 1 d . . . . .
H00F H 0.7146 0.6671 0.5839 0.072 Uiso 1 1 calc R . . . .
H00G H 0.7779 0.7947 0.5960 0.072 Uiso 1 1 calc R . . . .
C00E C 0.4463(3) 0.70772(18) 0.21887(13) 0.0694(5) Uani 1 1 d . . . . .
H00H H 0.5182 0.6596 0.2534 0.083 Uiso 1 1 calc R . . . .
C00F C 0.2074(3) 0.49108(16) 0.84078(14) 0.0673(5) Uani 1 1 d . . . . .
H00I H 0.2376 0.5095 0.9119 0.081 Uiso 1 1 calc R . . . .
C00G C 0.1609(3) 0.95693(16) 0.60909(15) 0.0675(5) Uani 1 1 d . . . . .
H00J H 0.1439 0.9512 0.5370 0.081 Uiso 1 1 calc R . . . .
C00H C 0.0758(3) 0.40619(17) 0.80380(16) 0.0704(5) Uani 1 1 d . . . . .
H00K H 0.0169 0.3674 0.8497 0.084 Uiso 1 1 calc R . . . .
C00I C 0.0320(3) 0.37921(16) 0.69937(16) 0.0702(5) Uani 1 1 d . . . . .
H00L H -0.0563 0.3216 0.6740 0.084 Uiso 1 1 calc R . . . .
C00J C 0.6711(3) 0.82650(18) 0.79605(16) 0.0795(6) Uani 1 1 d . . . . .
H00M H 0.6211 0.8869 0.7677 0.095 Uiso 1 1 calc R . . . .
C00K C 0.7930(3) 0.65270(19) 0.77682(15) 0.0752(6) Uani 1 1 d . . . . .
H00N H 0.8262 0.5930 0.7351 0.090 Uiso 1 1 calc R . . . .
C00L C 0.2055(3) 0.87432(18) 0.76417(14) 0.0783(6) Uani 1 1 d . . . . .
H00O H 0.2199 0.8115 0.7995 0.094 Uiso 1 1 calc R . . . .
C00M C 0.2767(3) 0.86530(18) 0.22087(15) 0.0734(6) Uani 1 1 d . . . . .
H00P H 0.2325 0.9253 0.2568 0.088 Uiso 1 1 calc R . . . .
C00N C 0.3010(3) 0.7606(2) 0.06050(16) 0.0910(7) Uani 1 1 d . . . . .
H00Q H 0.2740 0.7489 -0.0113 0.109 Uiso 1 1 calc R . . . .
C00O C 0.1619(3) 1.06047(18) 0.6650(2) 0.0902(7) Uani 1 1 d . . . . .
H00R H 0.1472 1.1238 0.6304 0.108 Uiso 1 1 calc R . . . .
C00P C 0.4061(3) 0.6905(2) 0.11305(15) 0.0835(6) Uani 1 1 d . . . . .
H00S H 0.4505 0.6309 0.0766 0.100 Uiso 1 1 calc R . . . .
C00Q C 0.1842(3) 1.0696(2) 0.7698(2) 0.0973(8) Uani 1 1 d . . . . .
H00T H 0.1848 1.1390 0.8076 0.117 Uiso 1 1 calc R . . . .
C00R C 0.7695(3) 0.7369(3) 0.94490(18) 0.1016(8) Uani 1 1 d . . . . .
H00U H 0.7868 0.7360 1.0166 0.122 Uiso 1 1 calc R . . . .
C00S C 0.8180(3) 0.6513(2) 0.88276(18) 0.0968(8) Uani 1 1 d . . . . .
H00V H 0.8684 0.5914 0.9117 0.116 Uiso 1 1 calc R . . . .
C00T C 0.6950(4) 0.8244(2) 0.90201(17) 0.1021(8) Uani 1 1 d . . . . .
H00W H 0.6603 0.8829 0.9446 0.122 Uiso 1 1 calc R . . . .
C00U C 0.2363(3) 0.8478(2) 0.11490(18) 0.0927(7) Uani 1 1 d . . . . .
H00X H 0.1644 0.8955 0.0799 0.111 Uiso 1 1 calc R . . . .
C00V C 0.2057(4) 0.9770(2) 0.81946(18) 0.1033(8) Uani 1 1 d . . . . .
H00Y H 0.2207 0.9830 0.8916 0.124 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
N001 C004 1.4636(19) . ?
N001 C005 1.4766(19) . ?
N001 C007 1.458(2) . ?
C002 C004 1.502(2) . ?
C002 C00G 1.372(2) . ?
C002 C00L 1.363(2) . ?
C003 C007 1.507(2) . ?
C003 C009 1.382(2) . ?
C003 C00C 1.380(2) . ?
C004 H00A 0.9700 . ?
C004 H00B 0.9700 . ?
C005 H005 0.9800 . ?
C005 C006 1.500(2) . ?
C005 C00D 1.527(2) . ?
C006 H006 0.9300 . ?
C006 C008 1.316(2) . ?
C007 H00C 0.9700 . ?
C007 H00D 0.9700 . ?
C008 H008 0.9300 . ?
C008 C00B 1.471(2) . ?
C009 H009 0.9300 . ?
C009 C00F 1.379(2) . ?
C00A C00D 1.503(2) . ?
C00A C00J 1.385(3) . ?
C00A C00K 1.370(3) . ?
C00B C00E 1.379(3) . ?
C00B C00M 1.384(2) . ?
C00C H00E 0.9300 . ?
C00C C00I 1.378(2) . ?
C00D H00F 0.9700 . ?
C00D H00G 0.9700 . ?
C00E H00H 0.9300 . ?
C00E C00P 1.370(2) . ?
C00F H00I 0.9300 . ?
C00F C00H 1.376(3) . ?
C00G H00J 0.9300 . ?
C00G C00O 1.384(3) . ?
C00H H00K 0.9300 . ?
C00H C00I 1.365(3) . ?
C00I H00L 0.9300 . ?
C00J H00M 0.9300 . ?
C00J C00T 1.377(3) . ?
C00K H00N 0.9300 . ?
C00K C00S 1.375(3) . ?
C00L H00O 0.9300 . ?
C00L C00V 1.373(3) . ?
C00M H00P 0.9300 . ?
C00M C00U 1.372(3) . ?
C00N H00Q 0.9300 . ?
C00N C00P 1.371(3) . ?
C00N C00U 1.367(3) . ?
C00O H00R 0.9300 . ?
C00O C00Q 1.352(3) . ?
C00P H00S 0.9300 . ?
C00Q H00T 0.9300 . ?
C00Q C00V 1.354(3) . ?
C00R H00U 0.9300 . ?
C00R C00S 1.351(3) . ?
C00R C00T 1.364(3) . ?
C00S H00V 0.9300 . ?
C00T H00W 0.9300 . ?
C00U H00X 0.9300 . ?
C00V H00Y 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
C004 N001 C005 112.66(12) . . ?
C007 N001 C004 111.74(12) . . ?
C007 N001 C005 114.18(12) . . ?
C00G C002 C004 122.07(15) . . ?
C00L C002 C004 120.29(16) . . ?
C00L C002 C00G 117.64(17) . . ?
C009 C003 C007 121.07(15) . . ?
C00C C003 C007 120.48(14) . . ?
C00C C003 C009 118.44(15) . . ?
N001 C004 C002 112.30(12) . . ?
N001 C004 H00A 109.1 . . ?
N001 C004 H00B 109.1 . . ?
C002 C004 H00A 109.1 . . ?
C002 C004 H00B 109.1 . . ?
H00A C004 H00B 107.9 . . ?
N001 C005 H005 107.1 . . ?
N001 C005 C006 113.26(13) . . ?
N001 C005 C00D 111.08(13) . . ?
C006 C005 H005 107.1 . . ?
C006 C005 C00D 110.87(13) . . ?
C00D C005 H005 107.1 . . ?
C005 C006 H006 117.2 . . ?
C008 C006 C005 125.70(17) . . ?
C008 C006 H006 117.2 . . ?
N001 C007 C003 112.17(12) . . ?
N001 C007 H00C 109.2 . . ?
N001 C007 H00D 109.2 . . ?
C003 C007 H00C 109.2 . . ?
C003 C007 H00D 109.2 . . ?
H00C C007 H00D 107.9 . . ?
C006 C008 H008 116.4 . . ?
C006 C008 C00B 127.21(17) . . ?
C00B C008 H008 116.4 . . ?
C003 C009 H009 119.8 . . ?
C00F C009 C003 120.32(17) . . ?
C00F C009 H009 119.8 . . ?
C00J C00A C00D 121.27(18) . . ?
C00K C00A C00D 121.38(17) . . ?
C00K C00A C00J 117.32(18) . . ?
C00E C00B C008 122.94(16) . . ?
C00E C00B C00M 117.66(17) . . ?
C00M C00B C008 119.39(17) . . ?
C003 C00C H00E 119.5 . . ?
C00I C00C C003 121.06(16) . . ?
C00I C00C H00E 119.5 . . ?
C005 C00D H00F 108.5 . . ?
C005 C00D H00G 108.5 . . ?
C00A C00D C005 115.15(13) . . ?
C00A C00D H00F 108.5 . . ?
C00A C00D H00G 108.5 . . ?
H00F C00D H00G 107.5 . . ?
C00B C00E H00H 119.4 . . ?
C00P C00E C00B 121.16(19) . . ?
C00P C00E H00H 119.4 . . ?
C009 C00F H00I 119.8 . . ?
C00H C00F C009 120.44(17) . . ?
C00H C00F H00I 119.8 . . ?
C002 C00G H00J 119.5 . . ?
C002 C00G C00O 121.02(19) . . ?
C00O C00G H00J 119.5 . . ?
C00F C00H H00K 120.2 . . ?
C00I C00H C00F 119.63(18) . . ?
C00I C00H H00K 120.2 . . ?
C00C C00I H00L 120.0 . . ?
C00H C00I C00C 120.09(18) . . ?
C00H C00I H00L 120.0 . . ?
C00A C00J H00M 119.6 . . ?
C00T C00J C00A 120.8(2) . . ?
C00T C00J H00M 119.6 . . ?
C00A C00K H00N 119.2 . . ?
C00A C00K C00S 121.7(2) . . ?
C00S C00K H00N 119.2 . . ?
C002 C00L H00O 119.4 . . ?
C002 C00L C00V 121.3(2) . . ?
C00V C00L H00O 119.4 . . ?
C00B C00M H00P 119.5 . . ?
C00U C00M C00B 121.1(2) . . ?
C00U C00M H00P 119.5 . . ?
C00P C00N H00Q 120.4 . . ?
C00U C00N H00Q 120.4 . . ?
C00U C00N C00P 119.3(2) . . ?
C00G C00O H00R 120.0 . . ?
C00Q C00O C00G 120.0(2) . . ?
C00Q C00O H00R 120.0 . . ?
C00E C00P C00N 120.5(2) . . ?
C00E C00P H00S 119.8 . . ?
C00N C00P H00S 119.8 . . ?
C00O C00Q H00T 120.2 . . ?
C00O C00Q C00V 119.6(2) . . ?
C00V C00Q H00T 120.2 . . ?
C00S C00R H00U 120.2 . . ?
C00S C00R C00T 119.7(2) . . ?
C00T C00R H00U 120.2 . . ?
C00K C00S H00V 119.9 . . ?
C00R C00S C00K 120.2(2) . . ?
C00R C00S H00V 119.9 . . ?
C00J C00T H00W 119.8 . . ?
C00R C00T C00J 120.3(2) . . ?
C00R C00T H00W 119.8 . . ?
C00M C00U H00X 119.8 . . ?
C00N C00U C00M 120.4(2) . . ?
C00N C00U H00X 119.8 . . ?
C00L C00V H00Y 119.8 . . ?
C00Q C00V C00L 120.5(2) . . ?
C00Q C00V H00Y 119.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
