# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_CP5LT
_database_code_depnum_ccdc_archive 'CCDC 2327717'
loop_
_audit_author_name
_audit_author_address
'Andriani Furoida'
;Ritsumeikan University
Japan
;
_audit_update_record             
;
2024-01-23 deposited with the CCDC.	2024-05-10 downloaded from the CCDC.
;
_audit_creation_date             2022-06-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_chemical_formula_moiety         'C23 H32 Au N'
_chemical_formula_sum            'C23 H32 Au N'
_chemical_formula_weight         519.484
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Au -1.84507 8.87037 16.88190 18.59130 25.55820 5.86000 0.46110 8.62160 1.48260
36.39560 12.0657997131
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.1966(9)
_cell_length_b                   9.9649(10)
_cell_length_c                   13.6273(14)
_cell_angle_alpha                68.895(4)
_cell_angle_beta                 89.895(4)
_cell_angle_gamma                72.389(3)
_cell_volume                     1102.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7978
_cell_measurement_temperature    566.
_cell_measurement_theta_max      31.70
_cell_measurement_theta_min      2.27
_exptl_absorpt_coefficient_mu    6.677
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear colorless'
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             509.362
_exptl_special_details           
;
;
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0701
_diffrn_reflns_Laue_measured_fraction_full 0.9632
_diffrn_reflns_Laue_measured_fraction_max 0.7626
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17285
_diffrn_reflns_point_group_measured_fraction_full 0.9632
_diffrn_reflns_point_group_measured_fraction_max 0.7626
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         35.62
_diffrn_reflns_theta_min         2.27
_diffrn_ambient_temperature      566.15
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.9632
_diffrn_measured_fraction_theta_max 0.7626
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              16
_reflns_limit_k_min              -13
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                4426
_reflns_number_total             7759
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2013)'
_refine_diff_density_max         0.9709
_refine_diff_density_min         -1.6391
_refine_diff_density_rms         0.2837
_refine_ls_d_res_high            0.6101
_refine_ls_d_res_low             8.9778
_refine_ls_goodness_of_fit_ref   0.9636
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    50
_refine_ls_number_parameters     228
_refine_ls_number_reflns         7759
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0476
_refine_ls_restrained_S_all      0.9636
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1235P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1550
_refine_ls_wR_factor_ref         0.2047
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C006(H006), C00B(H00d)
2.b Secondary CH2 refined with riding coordinates:
 C009(H00a,H00b), C00C(H00e,H00f), C00F(H00g,H00h), C00G(H00i,H00j), C00H(H00k,
 H00l), C00I(H00m,H00n), C00K(H00o,H00p), C00L(H00q,H00r), C00M(H00s,H00t),
 C00N(H00u,H00v)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C007(H007), C00A(H00c)
2.d Idealised Me refined as rotating group:
 C00O(H00w,H00x,H00y), C00P(H00z,H,Ha)
;
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_refinement_flags_posn
Au01 Au 0.11967(3) 0.92995(3) 0.39294(2) 0.07101(15) Uani 1.000000 .
C1 C 0.3395(10) 0.8361(9) 0.4478(8) 0.0729(19) Uani 1.000000 .
C2 C 0.9382(8) 0.5358(8) 0.6245(5) 0.0574(13) Uani 1.000000 .
C003 C 0.6294(8) 0.6934(8) 0.5325(6) 0.0591(14) Uani 1.000000 .
C4 C 0.8397(8) 0.4593(7) 0.6092(6) 0.0613(15) Uani 1.000000 .
H4 H 0.8773(8) 0.3542(7) 0.6299(6) 0.0736(18) Uiso 1.000000 R
C5 C 0.6899(8) 0.5351(7) 0.5647(6) 0.0601(14) Uani 1.000000 .
H5 H 0.6279(8) 0.4810(7) 0.5558(6) 0.0721(17) Uiso 1.000000 R
C006 C 1.1022(9) 0.4467(9) 0.6709(6) 0.0642(16) Uani 1.000000 .
H006 H 1.1461(9) 0.3908(9) 0.6258(6) 0.0770(19) Uiso 1.000000 R
C007 C 0.8746(10) 0.6944(9) 0.5919(7) 0.0688(18) Uani 1.000000 .
H007 H 0.9356(10) 0.7492(9) 0.6011(7) 0.083(2) Uiso 1.000000 R
C008 C 0.4730(9) 0.7712(9) 0.4838(7) 0.0663(17) Uani 1.000000 .
C009 C 1.2049(8) 0.5380(9) 0.6753(6) 0.0660(16) Uani 1.000000 .
H00a H 1.2024(8) 0.6107(9) 0.6046(6) 0.0792(19) Uiso 1.000000 R
H00b H 1.1653(8) 0.5947(9) 0.7198(6) 0.0792(19) Uiso 1.000000 R
C00A C 0.7254(9) 0.7705(8) 0.5471(6) 0.0703(17) Uani 1.000000 .
H00c H 0.6876(9) 0.8757(8) 0.5259(6) 0.084(2) Uiso 1.000000 R
C00B C 1.3796(9) 0.3207(9) 0.8282(7) 0.077(2) Uani 1.000000 .
H00d H 1.3432(9) 0.3744(9) 0.8759(7) 0.092(2) Uiso 1.000000 R
C00C C 1.3703(9) 0.4391(9) 0.7183(6) 0.0719(17) Uani 1.000000 .
H00e H 1.4132(9) 0.3886(9) 0.6708(6) 0.086(2) Uiso 1.000000 R
H00f H 1.4306(9) 0.5025(9) 0.7214(6) 0.086(2) Uiso 1.000000 R
C0 C -0.1004(12) 1.0187(13) 0.3435(10) 0.091(3) Uani 1.000000 .
N0 N -0.2312(11) 1.0668(11) 0.3197(8) 0.098(2) Uani 1.000000 .
C00F C 1.1137(10) 0.3261(9) 0.7834(7) 0.077(2) Uani 1.000000 .
H00g H 1.0699(10) 0.3772(9) 0.8304(7) 0.093(2) Uiso 1.000000 R
H00h H 1.0540(10) 0.2620(9) 0.7807(7) 0.093(2) Uiso 1.000000 R
C00G C 1.2756(12) 0.2291(10) 0.8273(9) 0.097(3) Uani 1.000000 .
H00i H 1.3151(12) 0.1685(10) 0.7851(9) 0.116(3) Uiso 1.000000 R
H00j H 1.2772(12) 0.1599(10) 0.8990(9) 0.116(3) Uiso 1.000000 R
C00H C 1.5438(12) 0.2185(13) 0.8702(9) 0.107(3) Uani 1.000000 .
H00k H 1.5412(12) 0.1391(13) 0.9366(9) 0.128(4) Uiso 1.000000 R
H00l H 1.5805(12) 0.1694(13) 0.8209(9) 0.128(4) Uiso 1.000000 R
C00I C -0.3972(11) 1.1171(15) 0.2945(8) 0.106(4) Uani 1.000000 .
H00m H -0.4312(11) 1.0299(15) 0.3069(8) 0.127(5) Uiso 1.000000 R
H00n H -0.4462(11) 1.1686(15) 0.3400(8) 0.127(5) Uiso 1.000000 R
C00K C 1.6588(13) 0.2835(14) 0.8889(9) 0.111(4) Uani 1.000000 .
H00o H 1.6708(13) 0.3560(14) 0.8219(9) 0.133(4) Uiso 1.000000 R
H00p H 1.6215(13) 0.3385(14) 0.9348(9) 0.133(4) Uiso 1.000000 R
C00L C -0.6164(16) 1.2916(16) 0.1590(12) 0.129(5) Uani 1.000000 .
H00q H -0.6391(16) 1.3773(16) 0.0918(12) 0.155(6) Uiso 1.000000 R
H00r H -0.6526(16) 1.3320(16) 0.2127(12) 0.155(6) Uiso 1.000000 R
C00M C -0.7049(19) 1.1997(18) 0.1534(12) 0.131(5) Uani 1.000000 .
H00s H -0.6619(19) 1.1486(18) 0.1063(12) 0.157(5) Uiso 1.000000 R
H00t H -0.6952(19) 1.1220(18) 0.2232(12) 0.157(5) Uiso 1.000000 R
C00N C -0.4418(17) 1.221(2) 0.1830(12) 0.139(6) Uani 1.000000 .
H00u H -0.3958(17) 1.301(2) 0.1684(12) 0.167(7) Uiso 1.000000 R
H00v H -0.4036(17) 1.166(2) 0.1375(12) 0.167(7) Uiso 1.000000 R
C00O C -0.876(2) 1.285(2) 0.1147(13) 0.160(6) Uani 1.000000 .
H00w H -0.888(2) 1.380(8) 0.058(8) 0.240(9) Uiso 1.000000 GR
H00x H -0.919(4) 1.224(8) 0.090(12) 0.240(9) Uiso 1.000000 GR
H00y H -0.928(4) 1.303(16) 0.172(4) 0.240(9) Uiso 1.000000 GR
C00P C 1.8162(14) 0.1649(18) 0.9394(15) 0.143(6) Uani 1.000000 .
H00z H 1.857(8) 0.114(12) 0.893(5) 0.214(9) Uiso 1.000000 GR
H H 1.885(5) 0.214(3) 0.952(11) 0.214(9) Uiso 1.000000 GR
Ha H 1.805(3) 0.092(10) 1.006(6) 0.214(9) Uiso 1.000000 GR


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
Au01 C1 1.969(9) . ?
Au01 C0 1.955(11) . ?
C1 C008 1.208(12) . ?
C2 C4 1.406(9) . ?
C2 C006 1.500(11) . ?
C2 C007 1.404(10) . ?
C003 C5 1.400(9) . ?
C003 C008 1.439(11) . ?
C003 C00A 1.390(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.372(10) . ?
C5 H5 0.9300 . ?
C006 H006 0.9800 . ?
C006 C009 1.511(10) . ?
C006 C00F 1.550(10) . ?
C007 H007 0.9300 . ?
C007 C00A 1.367(11) . ?
C009 H00a 0.9700 . ?
C009 H00b 0.9700 . ?
C009 C00C 1.519(11) . ?
C00A H00c 0.9300 . ?
C00B H00d 0.9800 . ?
C00B C00C 1.520(11) . ?
C00B C00G 1.512(13) . ?
C00B C00H 1.516(13) . ?
C00C H00e 0.9700 . ?
C00C H00f 0.9700 . ?
C0 N0 1.151(14) . ?
N0 C00I 1.454(13) . ?
C00F H00g 0.9700 . ?
C00F H00h 0.9700 . ?
C00F C00G 1.492(12) . ?
C00G H00i 0.9700 . ?
C00G H00j 0.9700 . ?
C00H H00k 0.9700 . ?
C00H H00l 0.9700 . ?
C00H C00K 1.462(15) . ?
C00I H00m 0.9700 . ?
C00I H00n 0.9700 . ?
C00I C00N 1.470(17) . ?
C00K H00o 0.9700 . ?
C00K H00p 0.9700 . ?
C00K C00P 1.532(16) . ?
C00L H00q 0.9700 . ?
C00L H00r 0.9700 . ?
C00L C00M 1.418(18) . ?
C00L C00N 1.528(18) . ?
C00M H00s 0.9700 . ?
C00M H00t 0.9700 . ?
C00M C00O 1.53(2) . ?
C00N H00u 0.9700 . ?
C00N H00v 0.9700 . ?
C00O H00w 0.9600 . ?
C00O H00x 0.9600 . ?
C00O H00y 0.9600 . ?
C00P H00z 0.9600 . ?
C00P H 0.9600 . ?
C00P Ha 0.9600 . ?

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
C0 Au01 C1 177.9(4) . . ?
C008 C1 Au01 176.5(7) . . ?
C006 C2 C4 119.3(6) . . ?
C007 C2 C4 116.3(7) . . ?
C007 C2 C006 124.3(6) . . ?
C008 C003 C5 119.8(6) . . ?
C00A C003 C5 118.1(7) . . ?
C00A C003 C008 122.1(7) . . ?
H4 C4 C2 119.0(4) . . ?
C5 C4 C2 121.9(6) . . ?
C5 C4 H4 119.0(4) . . ?
C4 C5 C003 120.6(6) . . ?
H5 C5 C003 119.7(4) . . ?
H5 C5 C4 119.7(4) . . ?
H006 C006 C2 106.6(4) . . ?
C009 C006 C2 116.3(6) . . ?
C009 C006 H006 106.6(4) . . ?
C00F C006 C2 111.7(6) . . ?
C00F C006 H006 106.6(5) . . ?
C00F C006 C009 108.3(6) . . ?
H007 C007 C2 119.0(4) . . ?
C00A C007 C2 121.9(6) . . ?
C00A C007 H007 119.0(4) . . ?
C003 C008 C1 176.8(9) . . ?
H00a C009 C006 109.1(4) . . ?
H00b C009 C006 109.1(4) . . ?
H00b C009 H00a 107.8 . . ?
C00C C009 C006 112.7(6) . . ?
C00C C009 H00a 109.1(4) . . ?
C00C C009 H00b 109.1(4) . . ?
C007 C00A C003 121.1(6) . . ?
H00c C00A C003 119.4(4) . . ?
H00c C00A C007 119.4(4) . . ?
C00C C00B H00d 107.9(5) . . ?
C00G C00B H00d 107.9(6) . . ?
C00G C00B C00C 110.5(8) . . ?
C00H C00B H00d 107.9(6) . . ?
C00H C00B C00C 111.2(8) . . ?
C00H C00B C00G 111.2(8) . . ?
C00B C00C C009 111.0(6) . . ?
H00e C00C C009 109.4(4) . . ?
H00e C00C C00B 109.4(5) . . ?
H00f C00C C009 109.4(4) . . ?
H00f C00C C00B 109.4(5) . . ?
H00f C00C H00e 108.0 . . ?
N0 C0 Au01 176.4(11) . . ?
C00I N0 C0 175.9(12) . . ?
H00g C00F C006 109.2(5) . . ?
H00h C00F C006 109.2(4) . . ?
H00h C00F H00g 107.9 . . ?
C00G C00F C006 112.3(7) . . ?
C00G C00F H00g 109.2(6) . . ?
C00G C00F H00h 109.2(5) . . ?
C00F C00G C00B 112.8(7) . . ?
H00i C00G C00B 109.0(6) . . ?
H00i C00G C00F 109.0(6) . . ?
H00j C00G C00B 109.0(5) . . ?
H00j C00G C00F 109.0(5) . . ?
H00j C00G H00i 107.8 . . ?
H00k C00H C00B 107.4(5) . . ?
H00l C00H C00B 107.4(6) . . ?
H00l C00H H00k 107.0 . . ?
C00K C00H C00B 119.6(10) . . ?
C00K C00H H00k 107.4(6) . . ?
C00K C00H H00l 107.4(7) . . ?
H00m C00I N0 109.7(7) . . ?
H00n C00I N0 109.7(6) . . ?
H00n C00I H00m 108.2 . . ?
C00N C00I N0 109.9(10) . . ?
C00N C00I H00m 109.7(9) . . ?
C00N C00I H00n 109.7(7) . . ?
H00o C00K C00H 108.8(6) . . ?
H00p C00K C00H 108.8(7) . . ?
H00p C00K H00o 107.7 . . ?
C00P C00K C00H 113.7(11) . . ?
C00P C00K H00o 108.8(7) . . ?
C00P C00K H00p 108.8(10) . . ?
H00r C00L H00q 107.0 . . ?
C00M C00L H00q 107.6(9) . . ?
C00M C00L H00r 107.6(9) . . ?
C00N C00L H00q 107.6(9) . . ?
C00N C00L H00r 107.6(7) . . ?
C00N C00L C00M 119.0(14) . . ?
H00s C00M C00L 108.5(9) . . ?
H00t C00M C00L 108.5(9) . . ?
H00t C00M H00s 107.5 . . ?
C00O C00M C00L 115.3(15) . . ?
C00O C00M H00s 108.5(9) . . ?
C00O C00M H00t 108.5(9) . . ?
C00L C00N C00I 110.7(13) . . ?
H00u C00N C00I 109.5(9) . . ?
H00u C00N C00L 109.5(10) . . ?
H00v C00N C00I 109.5(8) . . ?
H00v C00N C00L 109.5(8) . . ?
H00v C00N H00u 108.1 . . ?
H00w C00O C00M 109.5 . . ?
H00x C00O C00M 109.5 . . ?
H00x C00O H00w 109.5 . . ?
H00y C00O C00M 109.5 . . ?
H00y C00O H00w 109.5 . . ?
H00y C00O H00x 109.5 . . ?
H00z C00P C00K 109.5 . . ?
H C00P C00K 109.5 . . ?
H C00P H00z 109.5 . . ?
Ha C00P C00K 109.5 . . ?
Ha C00P H00z 109.5 . . ?
Ha C00P H 109.5 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_chemical_name_systematic        CP-B
_chemical_melting_point          '395 K'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane and n-hexane'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_CPY_pure
_database_code_depnum_ccdc_archive 'CCDC 2327741'
loop_
_audit_author_name
_audit_author_address
'Andriani Furoida'
;Ritsumeikan University
Japan
;
_audit_update_record             
;
2024-01-23 deposited with the CCDC.	2024-05-10 downloaded from the CCDC.
;
_audit_creation_date             2024-01-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.17 svn.r577a77a9 for OlexSys, GUI svn.r6817)
;
_chemical_name_systematic        CP-Y
_chemical_formula_moiety         'C23 H33 Au N'
_chemical_formula_sum            'C23 H33 Au N'
_chemical_formula_weight         519.484
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Au -1.91220 8.83481 16.88190 18.59130 25.55820 5.86000 0.46110 8.62160 1.48260
36.39560 12.06580 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
brennan
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
brennan
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
brennan
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
brennan

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.196(3)
_cell_length_b                   9.937(4)
_cell_length_c                   13.588(5)
_cell_angle_alpha                68.902(12)
_cell_angle_beta                 89.871(11)
_cell_angle_gamma                72.413(11)
_cell_volume                     1096.4(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1596
_cell_measurement_temperature    566.(2)
_cell_measurement_theta_max      20.6431
_cell_measurement_theta_min      2.3201
_exptl_absorpt_coefficient_mu    6.714
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.44
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             509.497
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane and n-hexane'
_exptl_crystal_size_min          ?
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.1332
_diffrn_reflns_Laue_measured_fraction_full 0.6045
_diffrn_reflns_Laue_measured_fraction_max 0.4344
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4422
_diffrn_reflns_point_group_measured_fraction_full 0.6045
_diffrn_reflns_point_group_measured_fraction_max 0.4344
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         31.11
_diffrn_reflns_theta_min         2.27
_diffrn_ambient_temperature      566.15
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.6045
_diffrn_measured_fraction_theta_max 0.4344
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              12
_reflns_limit_k_min              -9
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                1582
_reflns_number_total             3074
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.1980
_refine_diff_density_min         -2.9026
_refine_diff_density_rms         0.3399
_refine_ls_d_res_high            0.6877
_refine_ls_d_res_low             8.9526
_refine_ls_goodness_of_fit_ref   0.9823
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    51
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3074
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1485
_refine_ls_R_factor_gt           0.0742
_refine_ls_restrained_S_all      0.9823
_refine_ls_shift/su_max          -0.0299
_refine_ls_shift/su_mean         0.0013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0900P)²+8.1476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1655
_refine_ls_wR_factor_ref         0.2078
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C005(H005), C00D(H00g)
2.b Secondary CH2 refined with riding coordinates:
 C009(H00a,H00b), C00C(H00e,H00f), C00E(H00h,H00i), C00G(H00j,H00k), C00H(H00l,
 H00m), C00I(H00n,H00o), C00J(H00p,H00q), C00K(H00r,H00s), C00L(H00t,H00u),
 C00M(H00v,H00w), C00O(H00z,Ha)
2.c Aromatic/amide H refined with riding coordinates:
 C004(H004), C00A(H00c), C00B(H00d)
2.d Idealised Me refined as rotating group:
 C00N(H00x,H00y,H), C00P(H00,Hb,Hc)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Au01 Au 0.11963(9) 0.32284(12) 0.60703(8) 0.0778(5) Uani 1.000000 .
N1 N -0.2268(18) 0.385(2) 0.6840(16) 0.086(6) Uani 1.000000 .
C1 C 0.3421(18) 0.278(3) 0.5494(19) 0.070(7) Uani 1.000000 .
C2 C 0.936(2) 0.162(3) 0.3741(13) 0.059(6) Uani 1.000000 .
C003 C 0.4704(17) 0.256(2) 0.5164(16) 0.054(6) Uani 1.000000 .
C3 C -0.101(2) 0.362(3) 0.665(2) 0.084(8) Uani 1.000000 .
C004 C 0.8399(17) 0.070(2) 0.3897(15) 0.062(6) Uani 1.000000 .
H004 H 0.8719(17) -0.015(2) 0.3712(15) 0.074(8) Uiso 1.000000 R
C005 C 1.1025(19) 0.115(3) 0.3284(15) 0.058(6) Uani 1.000000 .
H005 H 1.1618(19) 0.013(3) 0.3790(15) 0.070(7) Uiso 1.000000 R
C007 C 0.6269(18) 0.227(2) 0.4687(14) 0.056(6) Uani 1.000000 .
C009 C 0.693(2) 0.101(3) 0.4334(16) 0.071(7) Uani 1.000000 .
H00a H 0.616(2) 0.111(3) 0.3802(16) 0.085(8) Uiso 1.000000 R
H00b H 0.700(2) 0.009(3) 0.4937(16) 0.085(8) Uiso 1.000000 R
C00A C 0.7309(19) 0.313(3) 0.4533(17) 0.077(7) Uani 1.000000 .
H00c H 0.7031(19) 0.398(3) 0.4725(17) 0.092(9) Uiso 1.000000 R
C00B C 0.8770(17) 0.279(3) 0.4096(19) 0.091(10) Uani 1.000000 .
H00d H 0.9357(17) 0.342(3) 0.4055(19) 0.109(12) Uiso 1.000000 R
C00C C 1.1986(19) 0.219(3) 0.325(2) 0.085(8) Uani 1.000000 .
H00e H 1.1440(19) 0.322(3) 0.277(2) 0.102(10) Uiso 1.000000 R
H00f H 1.2159(19) 0.219(3) 0.395(2) 0.102(10) Uiso 1.000000 R
C00D C 1.389(2) 0.145(3) 0.1723(17) 0.077(7) Uani 1.000000 .
H00g H 1.339(2) 0.248(3) 0.1201(17) 0.093(9) Uiso 1.000000 R
C00E C 1.117(2) 0.109(3) 0.219(2) 0.091(9) Uani 1.000000 .
H00h H 1.060(2) 0.043(3) 0.214(2) 0.109(11) Uiso 1.000000 R
H00i H 1.062(2) 0.210(3) 0.168(2) 0.109(11) Uiso 1.000000 R
C00G C 1.369(2) 0.153(3) 0.2823(17) 0.087(8) Uani 1.000000 .
H00j H 1.430(2) 0.214(3) 0.2900(17) 0.105(9) Uiso 1.000000 R
H00k H 1.418(2) 0.050(3) 0.3333(17) 0.105(9) Uiso 1.000000 R
C00H C 1.550(2) 0.079(3) 0.132(2) 0.095(9) Uani 1.000000 .
H00l H 1.601(2) -0.023(3) 0.184(2) 0.114(11) Uiso 1.000000 R
H00m H 1.526(2) 0.067(3) 0.067(2) 0.114(11) Uiso 1.000000 R
C00I C 1.280(2) 0.054(4) 0.174(2) 0.097(10) Uani 1.000000 .
H00n H 1.259(2) 0.061(4) 0.102(2) 0.117(12) Uiso 1.000000 R
H00o H 1.333(2) -0.052(4) 0.217(2) 0.117(12) Uiso 1.000000 R
C00J C 1.666(3) 0.164(5) 0.112(2) 0.142(13) Uani 1.000000 .
H00p H 1.614(3) 0.268(5) 0.063(2) 0.170(16) Uiso 1.000000 R
H00q H 1.696(3) 0.169(5) 0.179(2) 0.170(16) Uiso 1.000000 R
C00K C -0.400(3) 0.419(4) 0.711(3) 0.138(14) Uani 1.000000 .
H00r H -0.458(3) 0.520(4) 0.661(3) 0.166(16) Uiso 1.000000 R
H00s H -0.440(3) 0.348(4) 0.695(3) 0.166(16) Uiso 1.000000 R
C00L C -0.440(4) 0.413(5) 0.815(3) 0.169(18) Uani 1.000000 .
H00t H -0.389(4) 0.310(5) 0.864(3) 0.20(2) Uiso 1.000000 R
H00u H -0.393(4) 0.477(5) 0.833(3) 0.20(2) Uiso 1.000000 R
C00M C -0.617(3) 0.461(4) 0.840(3) 0.145(14) Uani 1.000000 .
H00v H -0.617(3) 0.472(4) 0.908(3) 0.174(17) Uiso 1.000000 R
H00w H -0.672(3) 0.560(4) 0.787(3) 0.174(17) Uiso 1.000000 R
C00N C 1.822(2) 0.096(5) 0.063(3) 0.19(2) Uani 1.000000 .
H00x H 1.795(4) 0.07(4) 0.003(19) 0.28(3) Uiso 1.000000 GR
H00y H 1.88(2) 0.169(17) 0.04(3) 0.28(3) Uiso 1.000000 GR
H H 1.89(2) 0.00(2) 0.117(10) 0.28(3) Uiso 1.000000 GR
C00O C -0.702(4) 0.359(5) 0.844(3) 0.174(18) Uani 1.000000 .
H00z H -0.715(4) 0.360(5) 0.773(3) 0.21(2) Uiso 1.000000 R
Ha H -0.639(4) 0.257(5) 0.889(3) 0.21(2) Uiso 1.000000 R
C00P C -0.877(3) 0.392(6) 0.887(3) 0.168(16) Uani 1.000000 .
H00 H -0.938(14) 0.497(9) 0.85(2) 0.25(2) Uiso 1.000000 GR
Hb H -0.926(17) 0.33(3) 0.88(2) 0.25(2) Uiso 1.000000 GR
Hc H -0.865(4) 0.37(4) 0.962(7) 0.25(2) Uiso 1.000000 GR


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
Au01 C1 2.166(19) . ?
Au01 C3 2.15(2) . ?
N1 C3 1.16(2) . ?
N1 C00K 1.60(3) . ?
C1 C003 1.25(2) . ?
C2 C004 1.42(3) . ?
C2 C005 1.65(3) . ?
C2 C00B 1.38(3) . ?
C003 C007 1.57(3) . ?
C004 H004 0.9300 . ?
C004 C009 1.46(3) . ?
C005 H005 0.9800 . ?
C005 C00C 1.53(3) . ?
C005 C00E 1.52(3) . ?
C007 C009 1.46(3) . ?
C007 C00A 1.44(3) . ?
C009 H00a 0.9700 . ?
C009 H00b 0.9700 . ?
C00A H00c 0.9300 . ?
C00A C00B 1.46(3) . ?
C00B H00d 0.9300 . ?
C00C H00e 0.9700 . ?
C00C H00f 0.9700 . ?
C00C C00G 1.69(3) . ?
C00D H00g 0.9800 . ?
C00D C00G 1.53(3) . ?
C00D C00H 1.61(3) . ?
C00D C00I 1.53(3) . ?
C00E H00h 0.9700 . ?
C00E H00i 0.9700 . ?
C00E C00I 1.63(3) . ?
C00G H00j 0.9700 . ?
C00G H00k 0.9700 . ?
C00H H00l 0.9700 . ?
C00H H00m 0.9700 . ?
C00H C00J 1.52(4) . ?
C00I H00n 0.9700 . ?
C00I H00o 0.9700 . ?
C00J H00p 0.9700 . ?
C00J H00q 0.9700 . ?
C00J C00N 1.65(4) . ?
C00K H00r 0.9700 . ?
C00K H00s 0.9700 . ?
C00K C00L 1.44(4) . ?
C00L H00t 0.9700 . ?
C00L H00u 0.9700 . ?
C00L C00M 1.63(4) . ?
C00M H00v 0.9700 . ?
C00M H00w 0.9700 . ?
C00M C00O 1.44(5) . ?
C00N H00x 0.9600 . ?
C00N H00y 0.9600 . ?
C00N H 0.9600 . ?
C00O H00z 0.9700 . ?
C00O Ha 0.9700 . ?
C00O C00P 1.69(5) . ?
C00P H00 0.9600 . ?
C00P Hb 0.9600 . ?
C00P Hc 0.9600 . ?

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
C3 Au01 C1 178.6(9) . . ?
C00K N1 C3 179(2) . . ?
C003 C1 Au01 178.0(17) . . ?
C005 C2 C004 120.4(17) . . ?
C00B C2 C004 111.3(18) . . ?
C00B C2 C005 128.0(18) . . ?
C007 C003 C1 176.1(16) . . ?
N1 C3 Au01 172(2) . . ?
H004 C004 C2 118.1(11) . . ?
C009 C004 C2 123.7(18) . . ?
C009 C004 H004 118.1(12) . . ?
H005 C005 C2 106.1(11) . . ?
C00C C005 C2 113.9(15) . . ?
C00C C005 H005 106.1(11) . . ?
C00E C005 C2 123.3(12) . . ?
C00E C005 H005 106.1(12) . . ?
C00E C005 C00C 100.1(17) . . ?
C009 C007 C003 124.5(18) . . ?
C00A C007 C003 127.5(17) . . ?
C00A C007 C009 107.9(17) . . ?
C007 C009 C004 126(2) . . ?
H00a C009 C004 105.9(8) . . ?
H00a C009 C007 105.9(7) . . ?
H00b C009 C004 105.9(12) . . ?
H00b C009 C007 105.9(14) . . ?
H00b C009 H00a 106.2 . . ?
H00c C00A C007 117.5(11) . . ?
C00B C00A C007 125(2) . . ?
C00B C00A H00c 117.5(14) . . ?
C00A C00B C2 126(2) . . ?
H00d C00B C2 116.9(13) . . ?
H00d C00B C00A 116.9(13) . . ?
H00e C00C C005 109.9(11) . . ?
H00f C00C C005 109.9(11) . . ?
H00f C00C H00e 108.28526396(3) . . ?
C00G C00C C005 109.1(17) . . ?
C00G C00C H00e 109.9(14) . . ?
C00G C00C H00f 109.9(8) . . ?
C00G C00D H00g 106.7(13) . . ?
C00H C00D H00g 106.7(15) . . ?
C00H C00D C00G 125.4(16) . . ?
C00I C00D H00g 106.7(14) . . ?
C00I C00D C00G 98.0(18) . . ?
C00I C00D C00H 112.0(19) . . ?
H00h C00E C005 106.2(12) . . ?
H00i C00E C005 106.2(12) . . ?
H00i C00E H00h 106.4 . . ?
C00I C00E C005 124.3(15) . . ?
C00I C00E H00h 106.2(12) . . ?
C00I C00E H00i 106.2(16) . . ?
C00D C00G C00C 125.1(14) . . ?
H00j C00G C00C 106.1(11) . . ?
H00j C00G C00D 106.1(12) . . ?
H00k C00G C00C 106.1(14) . . ?
H00k C00G C00D 106.1(13) . . ?
H00k C00G H00j 106.3 . . ?
H00l C00H C00D 107.3(15) . . ?
H00m C00H C00D 107.3(10) . . ?
H00m C00H H00l 106.86962784(4) . . ?
C00J C00H C00D 120(2) . . ?
C00J C00H H00l 107.3(17) . . ?
C00J C00H H00m 107.3(14) . . ?
C00E C00I C00D 115.3(19) . . ?
H00n C00I C00D 108.4(12) . . ?
H00n C00I C00E 108.4(10) . . ?
H00o C00I C00D 108.4(13) . . ?
H00o C00I C00E 108.4(16) . . ?
H00o C00I H00n 107.47796653(2) . . ?
H00p C00J C00H 107.9(17) . . ?
H00q C00J C00H 107.9(14) . . ?
H00q C00J H00p 107.2 . . ?
C00N C00J C00H 117(3) . . ?
C00N C00J H00p 108(2) . . ?
C00N C00J H00q 107.9(12) . . ?
H00r C00K N1 106.7(15) . . ?
H00s C00K N1 106.7(15) . . ?
H00s C00K H00r 106.6 . . ?
C00L C00K N1 122(2) . . ?
C00L C00K H00r 106.7(19) . . ?
C00L C00K H00s 107(2) . . ?
H00t C00L C00K 107(2) . . ?
H00u C00L C00K 107(2) . . ?
H00u C00L H00t 106.5989(5) . . ?
C00M C00L C00K 123(3) . . ?
C00M C00L H00t 107(2) . . ?
C00M C00L H00u 107(2) . . ?
H00v C00M C00L 107.9(18) . . ?
H00w C00M C00L 108(2) . . ?
H00w C00M H00v 107.1908(4) . . ?
C00O C00M C00L 118(3) . . ?
C00O C00M H00v 108(2) . . ?
C00O C00M H00w 107.9(19) . . ?
H00x C00N C00J 109.5 . . ?
H00y C00N C00J 109.5 . . ?
H00y C00N H00x 109.5 . . ?
H C00N C00J 109.5 . . ?
H C00N H00x 109.5 . . ?
H C00N H00y 109.5 . . ?
H00z C00O C00M 108(2) . . ?
Ha C00O C00M 107.7(18) . . ?
Ha C00O H00z 107.1 . . ?
C00P C00O C00M 118(3) . . ?
C00P C00O H00z 107.7(15) . . ?
C00P C00O Ha 108(2) . . ?
H00 C00P C00O 109.5 . . ?
Hb C00P C00O 109.5 . . ?
Hb C00P H00 109.5 . . ?
Hc C00P C00O 109.5 . . ?
Hc C00P H00 109.5 . . ?
Hc C00P Hb 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
N1 C00K C00L C00M 175(3) . . . . ?
C2 C004 C009 C007 -1(2) . . . . ?
C2 C005 C00C C00G 177.4(16) . . . . ?
C2 C005 C00E C00I -177(2) . . . . ?
C2 C00B C00A C007 2(3) . . . . ?
C003 C007 C009 C004 -179.2(17) . . . . ?
C003 C007 C00A C00B 179.0(19) . . . . ?
C004 C009 C007 C00A -0(2) . . . . ?
C005 C00C C00G C00D 63(2) . . . . ?
C005 C00E C00I C00D -58(3) . . . . ?
C00C C00G C00D C00H -178(2) . . . . ?
C00C C00G C00D C00I -54(3) . . . . ?
C00D C00H C00J C00N -176(3) . . . . ?
C00K C00L C00M C00O 71(4) . . . . ?
C00L C00M C00O C00P 171(3) . . . . ?


_olex2_submission_original_sample_id CP-Y
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_melting_point          '395 K'
####################################################################### 
# 
# 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_CP_G
_database_code_depnum_ccdc_archive 'CCDC 2327718'
loop_
_audit_author_name
_audit_author_address
'Andriani Furoida'
;Ritsumeikan University
Japan
;
_audit_update_record             
;
2024-03-29 deposited with the CCDC.	2024-05-10 downloaded from the CCDC.
;
_audit_creation_date             2024-03-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
loop_
_audit_author_email
afuroida@gmail.com
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H28 Au N'
_chemical_formula_sum            'C23 H28 Au N'
_chemical_formula_weight         519.484
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Au -1.91220 8.83481 16.88190 18.59130 25.55820 5.86000 0.46110 8.62160 1.48260
36.39560 12.06580 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.1769(18)
_cell_length_b                   9.922(2)
_cell_length_c                   13.562(4)
_cell_angle_alpha                111.087(7)
_cell_angle_beta                 89.925(7)
_cell_angle_gamma                107.580(6)
_cell_volume                     1090.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1279
_cell_measurement_temperature    293
_cell_measurement_theta_max      24.0776
_cell_measurement_theta_min      2.2880
_exptl_absorpt_coefficient_mu    6.751
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.33
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             509.497
_exptl_crystal_preparation       'Slow recrystallization from DCM and n-hexane'
_exptl_crystal_recrystallization_method 'at room temperature'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.1075
_diffrn_reflns_Laue_measured_fraction_full 0.8759
_diffrn_reflns_Laue_measured_fraction_max 0.7396
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10490
_diffrn_reflns_point_group_measured_fraction_full 0.8759
_diffrn_reflns_point_group_measured_fraction_max 0.7396
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         33.52
_diffrn_reflns_theta_min         2.28
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.8759
_diffrn_measured_fraction_theta_max 0.7396
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -13
_reflns_limit_k_max              13
_reflns_limit_k_min              -15
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                3216
_reflns_number_total             6347
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         3.4452
_refine_diff_density_min         -1.9968
_refine_diff_density_rms         0.3667
_refine_ls_d_res_high            0.6436
_refine_ls_d_res_low             8.9385
_refine_ls_goodness_of_fit_ref   0.9816
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    46
_refine_ls_number_parameters     228
_refine_ls_number_reflns         6347
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1395
_refine_ls_R_factor_gt           0.0618
_refine_ls_restrained_S_all      0.9816
_refine_ls_shift/su_max          -0.0006
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0933P)²+3.0291P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1537
_refine_ls_wR_factor_ref         0.2074
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C007(H007), C00F(H00F)
2.b Secondary CH2 refined with riding coordinates:
 C00B(H00b,H00c), C00D(H00d,H00e), C00G(H00g,H00h), C00H(H00i,H00j), C00J(H00l,
 H00m), C00M(H00p,H00q)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C006(H006), C009(H009), C00A(H00A), C00I(H00k), C00K(H00n),
 C00L(H00o), C00N(H00r)
2.d Idealised Me refined as rotating group:
 C00O(H00s,H00t,H00u), C00P(H00v,H00w,H00x)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Au01 Au 0.11981(5) 0.07010(4) 0.39290(4) 0.0669(2) Uani 1.000000 .
N1 N -0.2277(13) -0.0704(15) 0.3142(10) 0.094(4) Uani 1.000000 .
C1 C 0.9389(12) 0.4642(11) 0.6248(8) 0.049(2) Uani 1.000000 .
C2 C 0.6905(12) 0.4651(11) 0.5644(9) 0.055(3) Uani 1.000000 .
H2 H 0.6295(12) 0.5207(11) 0.5556(9) 0.066(3) Uiso 1.000000 R
C4 C 0.3423(13) 0.1666(11) 0.4476(9) 0.059(3) Uani 1.000000 .
C3 C 0.6267(11) 0.3074(11) 0.5338(8) 0.049(2) Uani 1.000000 .
C006 C 0.8409(13) 0.5393(12) 0.6070(9) 0.060(3) Uani 1.000000 .
H006 H 0.8799(13) 0.6443(12) 0.6250(9) 0.072(3) Uiso 1.000000 R
C5 C -0.1020(17) -0.0213(14) 0.3401(12) 0.082(4) Uani 1.000000 .
C007 C 1.1046(12) 0.5527(11) 0.6696(9) 0.055(2) Uani 1.000000 .
H007 H 1.1484(12) 0.6080(11) 0.6237(9) 0.065(3) Uiso 1.000000 R
C008 C 0.4713(15) 0.2283(12) 0.4879(11) 0.066(3) Uani 1.000000 .
C009 C 0.7231(13) 0.2305(11) 0.5481(9) 0.060(3) Uani 1.000000 .
H009 H 0.6850(13) 0.1249(11) 0.5266(9) 0.072(3) Uiso 1.000000 R
C00A C 0.8728(14) 0.3056(12) 0.5928(9) 0.063(3) Uani 1.000000 .
H00A H 0.9327(14) 0.2496(12) 0.6024(9) 0.075(3) Uiso 1.000000 R
C00B C 1.2057(13) 0.4630(13) 0.6757(11) 0.067(3) Uani 1.000000 .
H00b H 1.1639(13) 0.4052(13) 0.7195(11) 0.081(4) Uiso 1.000000 R
H00c H 1.2056(13) 0.3909(13) 0.6048(11) 0.081(4) Uiso 1.000000 R
C00D C 1.3711(14) 0.5629(15) 0.7219(11) 0.075(3) Uani 1.000000 .
H00d H 1.4304(14) 0.4987(15) 0.7260(11) 0.090(4) Uiso 1.000000 R
H00e H 1.4163(14) 0.6132(15) 0.6744(11) 0.090(4) Uiso 1.000000 R
C00F C 1.3813(15) 0.6785(15) 0.8279(9) 0.072(3) Uani 1.000000 .
H00F H 1.3440(15) 0.6254(15) 0.8761(9) 0.086(4) Uiso 1.000000 R
C00G C 1.1127(16) 0.6756(16) 0.7832(12) 0.086(4) Uani 1.000000 .
H00g H 1.0544(16) 0.7407(16) 0.7792(12) 0.104(5) Uiso 1.000000 R
H00h H 1.0674(16) 0.6254(16) 0.8307(12) 0.104(5) Uiso 1.000000 R
C00H C 1.2785(17) 0.7712(16) 0.8263(13) 0.090(4) Uani 1.000000 .
H00i H 1.2819(17) 0.8422(16) 0.8982(13) 0.107(5) Uiso 1.000000 R
H00j H 1.3185(17) 0.8306(16) 0.7832(13) 0.107(5) Uiso 1.000000 R
C00I C -0.3962(17) -0.127(2) 0.2929(13) 0.119(8) Uani 1.000000 .
H00k H -0.4616(17) -0.105(2) 0.3444(13) 0.143(9) Uiso 1.000000 R
C00J C 1.5467(16) 0.7818(17) 0.8710(13) 0.092(5) Uani 1.000000 .
H00l H 1.5855(16) 0.8299(17) 0.8211(13) 0.110(5) Uiso 1.000000 R
H00m H 1.5442(16) 0.8622(17) 0.9373(13) 0.110(5) Uiso 1.000000 R
C00K C -0.614(2) -0.293(2) 0.1587(18) 0.122(6) Uani 1.000000 .
H00n H -0.661(2) -0.397(2) 0.1440(18) 0.146(8) Uiso 1.000000 R
C00L C -0.445(2) -0.215(3) 0.1888(18) 0.150(10) Uani 1.000000 .
H00o H -0.376(2) -0.227(3) 0.1385(18) 0.180(12) Uiso 1.000000 R
C00M C 1.658(2) 0.712(2) 0.8909(15) 0.117(6) Uani 1.000000 .
H00p H 1.620(2) 0.659(2) 0.9379(15) 0.141(8) Uiso 1.000000 R
H00q H 1.671(2) 0.638(2) 0.8242(15) 0.141(8) Uiso 1.000000 R
C00N C -0.697(3) -0.201(2) 0.1544(17) 0.129(7) Uani 1.000000 .
H00r H -0.652(3) -0.096(2) 0.1744(17) 0.155(8) Uiso 1.000000 R
C00O C 1.810(2) 0.831(3) 0.940(2) 0.152(9) Uani 1.000000 .
H00s H 1.841(11) 0.893(15) 0.898(9) 0.228(14) Uiso 1.000000 GR
H00t H 1.801(6) 0.894(15) 1.011(6) 0.228(14) Uiso 1.000000 GR
H00u H 1.885(6) 0.783(3) 0.943(15) 0.228(14) Uiso 1.000000 GR
C00P C -0.873(3) -0.284(3) 0.1136(18) 0.155(9) Uani 1.000000 .
H00v H -0.922(5) -0.210(4) 0.115(15) 0.233(13) Uiso 1.000000 GR
H00w H -0.885(3) -0.356(16) 0.042(6) 0.233(13) Uiso 1.000000 GR
H00x H -0.920(6) -0.336(19) 0.159(10) 0.233(13) Uiso 1.000000 GR


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
Au01 C4 1.987(11) . ?
Au01 C5 1.974(14) . ?
N1 C5 1.109(17) . ?
N1 C00I 1.466(18) . ?
C1 C006 1.400(14) . ?
C1 C007 1.504(15) . ?
C1 C00A 1.402(14) . ?
C2 H2 0.9300 . ?
C2 C3 1.394(13) . ?
C2 C006 1.365(15) . ?
C4 C008 1.183(16) . ?
C3 C008 1.419(16) . ?
C3 C009 1.383(14) . ?
C006 H006 0.9300 . ?
C007 H007 0.9800 . ?
C007 C00B 1.487(14) . ?
C007 C00G 1.568(18) . ?
C009 H009 0.9300 . ?
C009 C00A 1.367(16) . ?
C00A H00A 0.9300 . ?
C00B H00b 0.9700 . ?
C00B H00c 0.9700 . ?
C00B C00D 1.525(16) . ?
C00D H00d 0.9700 . ?
C00D H00e 0.9700 . ?
C00D C00F 1.462(18) . ?
C00F H00F 0.9800 . ?
C00F C00H 1.508(19) . ?
C00F C00J 1.526(17) . ?
C00G H00g 0.9700 . ?
C00G H00h 0.9700 . ?
C00G C00H 1.513(19) . ?
C00H H00i 0.9700 . ?
C00H H00j 0.9700 . ?
C00I H00k 0.9300 . ?
C00I C00L 1.35(3) . ?
C00J H00l 0.9700 . ?
C00J H00m 0.9700 . ?
C00J C00M 1.47(2) . ?
C00K H00n 0.9300 . ?
C00K C00L 1.50(2) . ?
C00K C00N 1.37(3) . ?
C00L H00o 0.9300 . ?
C00M H00p 0.9700 . ?
C00M H00q 0.9700 . ?
C00M C00O 1.49(2) . ?
C00N H00r 0.9300 . ?
C00N C00P 1.57(3) . ?
C00O H00s 0.9600 . ?
C00O H00t 0.9600 . ?
C00O H00u 0.9600 . ?
C00P H00v 0.9600 . ?
C00P H00w 0.9600 . ?
C00P H00x 0.9600 . ?

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
C5 Au01 C4 178.7(5) . . ?
C00I N1 C5 173.4(17) . . ?
C007 C1 C006 119.9(9) . . ?
C00A C1 C006 115.1(10) . . ?
C00A C1 C007 124.9(9) . . ?
C3 C2 H2 119.5(6) . . ?
C006 C2 H2 119.5(6) . . ?
C006 C2 C3 121.1(9) . . ?
C008 C4 Au01 174.8(12) . . ?
C008 C3 C2 121.8(9) . . ?
C009 C3 C2 116.9(9) . . ?
C009 C3 C008 121.3(9) . . ?
C2 C006 C1 122.8(9) . . ?
H006 C006 C1 118.6(6) . . ?
H006 C006 C2 118.6(6) . . ?
N1 C5 Au01 177.4(16) . . ?
H007 C007 C1 107.1(5) . . ?
C00B C007 C1 116.8(9) . . ?
C00B C007 H007 107.1(7) . . ?
C00G C007 C1 109.5(10) . . ?
C00G C007 H007 107.1(7) . . ?
C00G C007 C00B 108.8(10) . . ?
C3 C008 C4 177.2(11) . . ?
H009 C009 C3 119.1(6) . . ?
C00A C009 C3 121.8(9) . . ?
C00A C009 H009 119.1(6) . . ?
C009 C00A C1 122.2(10) . . ?
H00A C00A C1 118.9(6) . . ?
H00A C00A C009 118.9(6) . . ?
H00b C00B C007 109.0(7) . . ?
H00c C00B C007 109.0(7) . . ?
H00c C00B H00b 107.79547457(2) . . ?
C00D C00B C007 112.9(10) . . ?
C00D C00B H00b 109.0(7) . . ?
C00D C00B H00c 109.0(7) . . ?
H00d C00D C00B 109.1(6) . . ?
H00e C00D C00B 109.1(7) . . ?
H00e C00D H00d 107.8 . . ?
C00F C00D C00B 112.6(12) . . ?
C00F C00D H00d 109.1(7) . . ?
C00F C00D H00e 109.1(8) . . ?
H00F C00F C00D 107.8(8) . . ?
C00H C00F C00D 110.4(10) . . ?
C00H C00F H00F 107.8(9) . . ?
C00J C00F C00D 112.0(13) . . ?
C00J C00F H00F 107.8(8) . . ?
C00J C00F C00H 110.8(11) . . ?
H00g C00G C007 109.7(6) . . ?
H00h C00G C007 109.7(7) . . ?
H00h C00G H00g 108.2 . . ?
C00H C00G C007 110.0(12) . . ?
C00H C00G H00g 109.7(8) . . ?
C00H C00G H00h 109.7(9) . . ?
C00G C00H C00F 113.6(12) . . ?
H00i C00H C00F 108.8(7) . . ?
H00i C00H C00G 108.8(9) . . ?
H00j C00H C00F 108.8(9) . . ?
H00j C00H C00G 108.8(9) . . ?
H00j C00H H00i 107.7 . . ?
H00k C00I N1 124.2(9) . . ?
C00L C00I N1 111.5(17) . . ?
C00L C00I H00k 124.2(11) . . ?
H00l C00J C00F 107.8(8) . . ?
H00m C00J C00F 107.8(8) . . ?
H00m C00J H00l 107.1 . . ?
C00M C00J C00F 118.0(14) . . ?
C00M C00J H00l 107.8(12) . . ?
C00M C00J H00m 107.8(10) . . ?
C00L C00K H00n 122.3(13) . . ?
C00N C00K H00n 122.3(12) . . ?
C00N C00K C00L 115.3(19) . . ?
C00K C00L C00I 116.7(19) . . ?
H00o C00L C00I 121.7(10) . . ?
H00o C00L C00K 121.7(13) . . ?
H00p C00M C00J 109.5(12) . . ?
H00q C00M C00J 109.5(10) . . ?
H00q C00M H00p 108.1 . . ?
C00O C00M C00J 110.6(17) . . ?
C00O C00M H00p 109.5(14) . . ?
C00O C00M H00q 109.5(12) . . ?
H00r C00N C00K 122.2(12) . . ?
C00P C00N C00K 115.6(19) . . ?
C00P C00N H00r 122.2(13) . . ?
H00s C00O C00M 109.5 . . ?
H00t C00O C00M 109.5 . . ?
H00t C00O H00s 109.5 . . ?
H00u C00O C00M 109.5 . . ?
H00u C00O H00s 109.5 . . ?
H00u C00O H00t 109.5 . . ?
H00v C00P C00N 109.5 . . ?
H00w C00P C00N 109.5 . . ?
H00w C00P H00v 109.5 . . ?
H00x C00P C00N 109.5 . . ?
H00x C00P H00v 109.5 . . ?
H00x C00P H00w 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
N1 C00I C00L C00K 174.0(15) . . . . ?
C1 C006 C2 C3 -1.4(14) . . . . ?
C1 C007 C00B C00D 180.0(11) . . . . ?
C1 C007 C00G C00H -176.8(10) . . . . ?
C1 C00A C009 C3 -1.5(14) . . . . ?
C2 C3 C009 C00A 1.8(12) . . . . ?
C007 C00B C00D C00F 57.0(12) . . . . ?
C007 C00G C00H C00F -55.1(12) . . . . ?
C00B C00D C00F C00H -53.6(12) . . . . ?
C00B C00D C00F C00J -177.5(11) . . . . ?
C00D C00F C00H C00G 54.7(13) . . . . ?
C00D C00F C00J C00M -63.9(15) . . . . ?
C00F C00J C00M C00O -175.7(19) . . . . ?
C00I C00L C00K C00N 76(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
