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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_cxy1820_0m
_database_code_depnum_ccdc_archive 'CCDC 2126366'
loop_
_audit_author_name
_audit_author_address
'Jian-Fang CUI'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2021-12-04 deposited with the CCDC.	2022-03-24 downloaded from the CCDC.
;
_audit_creation_date             2021-11-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H28 Au N O3, 2(C H4 O)'
_chemical_formula_sum            'C43 H40 Au N O6'
_chemical_formula_weight         863.72
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   9.9306(6)
_cell_length_b                   13.2468(9)
_cell_length_c                   27.4297(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3608.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.508
_shelx_estimated_absorpt_T_min   0.361
_exptl_absorpt_coefficient_mu    4.128
_exptl_absorpt_correction_T_max  0.2627
_exptl_absorpt_correction_T_min  0.1771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1082 before and 0.0741 after correction.
The Ratio of minimum to maximum transmission is 0.6742.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            53502
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.356
_diffrn_reflns_theta_min         2.137
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker PHOTON 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CMOS area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.792
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                8393
_reflns_number_total             8989
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.617
_refine_diff_density_min         -3.400
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.027(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         8989
_refine_ls_number_restraints     192
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.152
_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)+(0.0003P)²+15.6668P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0804
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.973(11)
 0.027(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Restrained distances
 C29A-C15A = C5A-C15A = C29-C15 = C5-C15 = C5A-C3A = C5-C3 = C37-C3 = C3A-C37A
 = C7-C37 = C7A-C37A = C7-C29 = C7A-C29A
 1.39 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C3 \\sim C7 \\sim C29 \\sim C15 \\sim C37 \\sim C5 \\sim C37A \\sim C7A \\sim
C29A \\sim C15A \\sim C5A \\sim C3A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(C29) = Uanis(C29A)
Uanis(C37) = Uanis(C37A)
Uanis(C5A) = Uanis(C5)
Uanis(C15A) = Uanis(C15)
Uanis(C3) = Uanis(C3A)
Uanis(C7) = Uanis(C7A)
5. Others
 Sof(H22C)=Sof(H22D)=Sof(C37A)=Sof(C7A)=Sof(H7A)=Sof(C29A)=Sof(H29A)=Sof(C15A)=
 Sof(H15A)=Sof(C5A)=Sof(H5A)=Sof(C3A)=Sof(H3A)=1-FVAR(1)
 Sof(H22A)=Sof(H22B)=Sof(C3)=Sof(H3)=Sof(C7)=Sof(H7)=Sof(C29)=Sof(H29)=
 Sof(C15)=Sof(H15)=Sof(C37)=Sof(C5)=Sof(H5)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C24(H24)
6.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C22(H22C,H22D), C28(H28A,H28B)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C12(H12), C14(H14), C26(H26), C32(H32), C34(H34), C40(H40),
 C42(H42), C44(H44), C23(H23), C3(H3), C25(H25), C7(H7), C29(H29), C15(H15),
 C31(H31), C17(H17), C9(H9), C19(H19), C39(H39), C5(H5), C41(H41), C7A(H7A),
 C29A(H29A), C15A(H15A), C5A(H5A), C3A(H3A)
6.d Tetrahedral OH refined with riding coordinates:
 O2(H2)
6.e Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C33(H33A,H33B,H33C)
6.f Idealised tetrahedral OH refined as rotating group:
 O6(H6A)
;
_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
Au1 Au 0.62533(3) 0.71535(2) 0.35535(2) 0.02061(7) Uani 1 1 d . . . . .
N1 N 0.7176(7) 0.7686(5) 0.2958(2) 0.0208(14) Uani 1 1 d . . . . .
C1 C 0.3321(8) 0.5998(6) 0.4007(3) 0.0204(17) Uani 1 1 d . . . . .
C4 C 0.4603(7) 0.3348(6) 0.3739(3) 0.0176(15) Uani 1 1 d . . . . .
H4 H 0.453894 0.268655 0.387131 0.021 Uiso 1 1 calc R U . . .
O1 O 0.4969(6) 0.6227(4) 0.31666(18) 0.0207(12) Uani 1 1 d . . . . .
C6 C 0.5459(7) 0.4478(6) 0.3136(3) 0.0202(17) Uani 1 1 d . . . . .
H6 H 0.596595 0.458654 0.284758 0.024 Uiso 1 1 calc R U . . .
O4 O 0.5479(6) 0.6719(4) 0.41840(19) 0.0255(13) Uani 1 1 d . . . . .
O6 O 0.6546(6) 0.5263(5) 0.4815(2) 0.0279(14) Uani 1 1 d . . . . .
H6A H 0.609848 0.568291 0.465253 0.042 Uiso 1 1 calc R U . . .
O7 O 0.8719(8) 0.8715(5) 0.26556(19) 0.0340(15) Uani 1 1 d . . . . .
C8 C 0.4818(8) 0.5290(6) 0.3357(3) 0.0167(15) Uani 1 1 d . . . . .
C10 C 0.4110(9) 0.6784(6) 0.4191(2) 0.0219(18) Uani 1 1 d . . . . .
C12 C -0.0839(8) 0.3940(9) 0.3439(3) 0.038(2) Uani 1 1 d . . . . .
H12 H -0.148195 0.347779 0.331261 0.046 Uiso 1 1 calc R U . . .
C14 C 0.3517(12) 0.7625(6) 0.4411(3) 0.038(3) Uani 1 1 d . . . . .
H14 H 0.405964 0.815017 0.454128 0.045 Uiso 1 1 calc R U . . .
C16 C 0.4007(7) 0.5120(6) 0.3769(2) 0.0138(15) Uani 1 1 d . . . . .
C18 C 0.1917(9) 0.6065(6) 0.4032(3) 0.0224(17) Uani 1 1 d . . . . .
C20 C 0.1017(8) 0.5296(6) 0.3825(3) 0.0233(17) Uani 1 1 d . . . . .
C22 C 0.7472(9) 0.6450(6) 0.2297(3) 0.0228(17) Uani 1 1 d . . . . .
H22A H 0.720338 0.597788 0.255963 0.027 Uiso 0.450(14) 1 calc R U P A 1
H22B H 0.846530 0.642916 0.226766 0.027 Uiso 0.450(14) 1 calc R U P A 1
H22C H 0.845867 0.640361 0.234404 0.027 Uiso 0.550(14) 1 calc R U P A 2
H22D H 0.704712 0.597380 0.252906 0.027 Uiso 0.550(14) 1 calc R U P A 2
C24 C 0.7026(9) 0.7517(6) 0.2429(3) 0.0223(17) Uani 1 1 d . . . . .
H24 H 0.606987 0.762748 0.232778 0.027 Uiso 1 1 calc R U . . .
C26 C -0.0724(10) 0.4884(10) 0.3246(4) 0.047(3) Uani 1 1 d . . . . .
H26 H -0.127469 0.507719 0.297830 0.056 Uiso 1 1 calc R U . . .
C28 C 0.7927(10) 0.8371(7) 0.2232(3) 0.032(2) Uani 1 1 d . . . . .
H28A H 0.852620 0.811739 0.197116 0.039 Uiso 1 1 calc R U . . .
H28B H 0.737288 0.892864 0.210038 0.039 Uiso 1 1 calc R U . . .
C30 C 0.3919(7) 0.4143(5) 0.3962(2) 0.0132(14) Uani 1 1 d . . . . .
C32 C 0.2120(11) 0.7683(7) 0.4436(3) 0.040(3) Uani 1 1 d . . . . .
H32 H 0.170692 0.825291 0.458337 0.048 Uiso 1 1 calc R U . . .
C34 C 0.5374(8) 0.3517(6) 0.3328(3) 0.0226(17) Uani 1 1 d . . . . .
H34 H 0.584306 0.297473 0.317775 0.027 Uiso 1 1 calc R U . . .
C36 C 0.7566(9) 0.8104(6) 0.3875(3) 0.0245(18) Uani 1 1 d . . . . .
C38 C 0.0925(8) 0.4320(7) 0.4017(3) 0.0236(18) Uani 1 1 d . . . . .
C40 C 0.8622(13) 0.8992(7) 0.4529(3) 0.039(2) Uani 1 1 d . . . . .
H40 H 0.865997 0.916369 0.486450 0.046 Uiso 1 1 calc R U . . .
C42 C 0.0000(8) 0.3661(8) 0.3824(3) 0.028(2) Uani 1 1 d . . . . .
H42 H -0.007010 0.299979 0.395644 0.034 Uiso 1 1 calc R U . . .
C44 C 0.9415(10) 0.9229(7) 0.3709(3) 0.035(2) Uani 1 1 d . . . . .
H44 H 1.000635 0.954287 0.348256 0.042 Uiso 1 1 calc R U . . .
C11 C 0.8129(9) 0.8319(7) 0.3043(3) 0.0242(18) Uani 1 1 d . . . . .
C23 C 0.7656(10) 0.8303(7) 0.4364(3) 0.033(2) Uani 1 1 d . . . . .
H23 H 0.706898 0.797882 0.458828 0.040 Uiso 1 1 calc R U . . .
C3 C 0.547(2) 0.5816(18) 0.1790(8) 0.028(2) Uani 0.450(14) 1 d D U P A 1
H3 H 0.491492 0.588222 0.207087 0.034 Uiso 0.450(14) 1 calc R U P A 1
C25 C 0.1089(10) 0.3700(6) 0.4875(3) 0.0267(18) Uani 1 1 d . . . . .
H25 H 0.013603 0.374364 0.489489 0.032 Uiso 1 1 calc R U . . .
C13 C 0.2804(17) 0.8273(11) 0.3019(5) 0.076(5) Uani 1 1 d . . . B 1
H13A H 0.206356 0.865507 0.287148 0.115 Uiso 1 1 calc R U . B 1
H13B H 0.362319 0.868592 0.301759 0.115 Uiso 1 1 calc R U . B 1
H13C H 0.256954 0.809857 0.335585 0.115 Uiso 1 1 calc R U . B 1
C27 C 0.8429(7) 0.8570(6) 0.3552(3) 0.0239(16) Uani 1 1 d . . . . .
C7 C 0.761(2) 0.6027(16) 0.1390(8) 0.027(2) Uani 0.450(14) 1 d D U P A 1
H7 H 0.853294 0.620976 0.140277 0.033 Uiso 0.450(14) 1 calc R U P A 1
C29 C 0.708(2) 0.5681(18) 0.0947(8) 0.030(2) Uani 0.450(14) 1 d D U P A 1
H29 H 0.760680 0.565552 0.065741 0.037 Uiso 0.450(14) 1 calc R U P A 1
O2 O 0.3027(10) 0.7385(9) 0.2751(3) 0.084(3) Uani 1 1 d . . . B 1
H2 H 0.356596 0.701179 0.290289 0.126 Uiso 1 1 calc R U . B 1
C15 C 0.573(2) 0.5375(18) 0.0959(8) 0.033(3) Uani 0.450(14) 1 d D U P A 1
H15 H 0.535080 0.511447 0.066686 0.040 Uiso 0.450(14) 1 calc R U P A 1
C31 C 0.1334(12) 0.6927(6) 0.4249(3) 0.034(2) Uani 1 1 d . . . . .
H31 H 0.038144 0.698288 0.426584 0.040 Uiso 1 1 calc R U . . .
C2 C 0.1745(8) 0.3985(6) 0.4447(3) 0.0183(15) Uani 1 1 d . . . . .
C33 C 0.7393(10) 0.4714(8) 0.4500(4) 0.041(2) Uani 1 1 d . . . . .
H33A H 0.696973 0.465996 0.417861 0.062 Uiso 1 1 calc R U . . .
H33B H 0.753973 0.403621 0.463366 0.062 Uiso 1 1 calc R U . . .
H33C H 0.825916 0.506248 0.446961 0.062 Uiso 1 1 calc R U . . .
C17 C 0.0181(9) 0.5551(8) 0.3435(3) 0.033(2) Uani 1 1 d . . . . .
H17 H 0.024519 0.620777 0.329779 0.040 Uiso 1 1 calc R U . . .
C35 C 0.3163(7) 0.3919(5) 0.4422(3) 0.0146(14) Uani 1 1 d . . . . .
C9 C 0.3864(10) 0.3571(6) 0.4824(3) 0.0240(16) Uani 1 1 d . . . . .
H9 H 0.481760 0.352255 0.480880 0.029 Uiso 1 1 calc R U . . .
C37 C 0.683(2) 0.612(3) 0.1816(11) 0.024(2) Uani 0.450(14) 1 d D U P A 1
C19 C 0.9522(11) 0.9424(8) 0.4205(3) 0.040(3) Uani 1 1 d . . . . .
H19 H 1.021556 0.985432 0.432206 0.048 Uiso 1 1 calc R U . . .
C39 C 0.1830(10) 0.3350(7) 0.5273(3) 0.030(2) Uani 1 1 d . . . . .
H39 H 0.137914 0.315230 0.556362 0.037 Uiso 1 1 calc R U . . .
C5 C 0.492(2) 0.5425(16) 0.1363(7) 0.031(2) Uani 0.450(14) 1 d D U P A 1
H5 H 0.400874 0.519978 0.135143 0.037 Uiso 0.450(14) 1 calc R U P A 1
C41 C 0.3205(9) 0.3291(7) 0.5246(3) 0.031(2) Uani 1 1 d . . . . .
H41 H 0.370683 0.305792 0.551882 0.037 Uiso 1 1 calc R U . . .
C37A C 0.7151(19) 0.611(2) 0.1793(9) 0.024(2) Uani 0.550(14) 1 d D U P A 2
C7A C 0.7977(19) 0.6329(13) 0.1389(6) 0.027(2) Uani 0.550(14) 1 d D U P A 2
H7A H 0.881046 0.666686 0.143648 0.033 Uiso 0.550(14) 1 calc R U P A 2
C29A C 0.7584(19) 0.6053(14) 0.0919(6) 0.030(2) Uani 0.550(14) 1 d D U P A 2
H29A H 0.814595 0.620359 0.064791 0.037 Uiso 0.550(14) 1 calc R U P A 2
C15A C 0.638(2) 0.5559(13) 0.0849(6) 0.033(3) Uani 0.550(14) 1 d D U P A 2
H15A H 0.613099 0.532203 0.053433 0.040 Uiso 0.550(14) 1 calc R U P A 2
C5A C 0.552(2) 0.5412(14) 0.1244(6) 0.031(2) Uani 0.550(14) 1 d D U P A 2
H5A H 0.465582 0.512403 0.118892 0.037 Uiso 0.550(14) 1 calc R U P A 2
C3A C 0.5890(18) 0.5674(14) 0.1719(7) 0.028(2) Uani 0.550(14) 1 d D U P A 2
H3A H 0.529787 0.555674 0.198512 0.034 Uiso 0.550(14) 1 calc R U P A 2


_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
Au1 N1 2.001(6) . ?
Au1 O1 2.064(5) . ?
Au1 O4 1.978(5) . ?
Au1 C36 2.015(8) . ?
N1 C24 1.476(9) . ?
N1 C11 1.286(10) . ?
C1 C10 1.397(11) . ?
C1 C16 1.498(10) . ?
C1 C18 1.398(12) . ?
C4 H4 0.9500 . ?
C4 C30 1.395(10) . ?
C4 C34 1.382(10) . ?
O1 C8 1.355(9) . ?
C6 H6 0.9500 . ?
C6 C8 1.388(11) . ?
C6 C34 1.380(12) . ?
O4 C10 1.363(10) . ?
O6 H6A 0.8400 . ?
O6 C33 1.408(10) . ?
O7 C28 1.475(10) . ?
O7 C11 1.323(9) . ?
C8 C16 1.407(10) . ?
C10 C14 1.397(11) . ?
C12 H12 0.9500 . ?
C12 C26 1.363(15) . ?
C12 C42 1.397(12) . ?
C14 H14 0.9500 . ?
C14 C32 1.391(15) . ?
C16 C30 1.400(10) . ?
C18 C20 1.469(12) . ?
C18 C31 1.412(11) . ?
C20 C38 1.398(12) . ?
C20 C17 1.396(11) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C22 C24 1.524(12) . ?
C22 C37 1.53(3) . ?
C22 C37A 1.49(3) . ?
C24 H24 1.0000 . ?
C24 C28 1.540(11) . ?
C26 H26 0.9500 . ?
C26 C17 1.364(15) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C30 C35 1.497(9) . ?
C32 H32 0.9500 . ?
C32 C31 1.369(14) . ?
C34 H34 0.9500 . ?
C36 C23 1.371(11) . ?
C36 C27 1.378(11) . ?
C38 C42 1.373(12) . ?
C38 C2 1.500(11) . ?
C40 H40 0.9500 . ?
C40 C23 1.398(13) . ?
C40 C19 1.385(15) . ?
C42 H42 0.9500 . ?
C44 H44 0.9500 . ?
C44 C27 1.380(11) . ?
C44 C19 1.388(12) . ?
C11 C27 1.467(11) . ?
C23 H23 0.9500 . ?
C3 H3 0.9500 . ?
C3 C37 1.42(2) . ?
C3 C5 1.39(2) . ?
C25 H25 0.9500 . ?
C25 C2 1.394(10) . ?
C25 C39 1.397(12) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 O2 1.405(15) . ?
C7 H7 0.9500 . ?
C7 C29 1.40(2) . ?
C7 C37 1.40(2) . ?
C29 H29 0.9500 . ?
C29 C15 1.40(2) . ?
O2 H2 0.8400 . ?
C15 H15 0.9500 . ?
C15 C5 1.37(2) . ?
C31 H31 0.9500 . ?
C2 C35 1.412(10) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C17 H17 0.9500 . ?
C35 C9 1.383(11) . ?
C9 H9 0.9500 . ?
C9 C41 1.382(11) . ?
C19 H19 0.9500 . ?
C39 H39 0.9500 . ?
C39 C41 1.370(13) . ?
C5 H5 0.9500 . ?
C41 H41 0.9500 . ?
C37A C7A 1.41(2) . ?
C37A C3A 1.39(2) . ?
C7A H7A 0.9500 . ?
C7A C29A 1.396(18) . ?
C29A H29A 0.9500 . ?
C29A C15A 1.38(2) . ?
C15A H15A 0.9500 . ?
C15A C5A 1.391(19) . ?
C5A H5A 0.9500 . ?
C5A C3A 1.399(18) . ?
C3A H3A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Au1 O1 94.2(2) . . ?
N1 Au1 C36 80.8(3) . . ?
O4 Au1 N1 173.7(3) . . ?
O4 Au1 O1 92.1(2) . . ?
O4 Au1 C36 92.9(3) . . ?
C36 Au1 O1 175.0(3) . . ?
C24 N1 Au1 134.7(5) . . ?
C11 N1 Au1 114.8(5) . . ?
C11 N1 C24 110.6(6) . . ?
C10 C1 C16 118.7(7) . . ?
C10 C1 C18 119.6(7) . . ?
C18 C1 C16 121.6(7) . . ?
C30 C4 H4 119.8 . . ?
C34 C4 H4 119.8 . . ?
C34 C4 C30 120.3(7) . . ?
C8 O1 Au1 114.5(4) . . ?
C8 C6 H6 119.3 . . ?
C34 C6 H6 119.3 . . ?
C34 C6 C8 121.4(7) . . ?
C10 O4 Au1 112.5(4) . . ?
C33 O6 H6A 109.5 . . ?
C11 O7 C28 105.9(7) . . ?
O1 C8 C6 119.4(7) . . ?
O1 C8 C16 121.3(7) . . ?
C6 C8 C16 119.3(7) . . ?
C1 C10 C14 120.9(8) . . ?
O4 C10 C1 120.5(7) . . ?
O4 C10 C14 118.5(8) . . ?
C26 C12 H12 120.4 . . ?
C26 C12 C42 119.2(9) . . ?
C42 C12 H12 120.4 . . ?
C10 C14 H14 120.5 . . ?
C32 C14 C10 119.0(9) . . ?
C32 C14 H14 120.5 . . ?
C8 C16 C1 119.1(7) . . ?
C30 C16 C1 121.6(6) . . ?
C30 C16 C8 119.2(7) . . ?
C1 C18 C20 122.9(7) . . ?
C1 C18 C31 118.7(9) . . ?
C31 C18 C20 118.3(8) . . ?
C38 C20 C18 122.4(7) . . ?
C17 C20 C18 119.3(8) . . ?
C17 C20 C38 118.3(8) . . ?
H22A C22 H22B 108.1 . . ?
H22C C22 H22D 107.4 . . ?
C24 C22 H22A 109.5 . . ?
C24 C22 H22B 109.5 . . ?
C24 C22 H22C 108.3 . . ?
C24 C22 H22D 108.3 . . ?
C24 C22 C37 110.5(15) . . ?
C37 C22 H22A 109.5 . . ?
C37 C22 H22B 109.5 . . ?
C37A C22 H22C 108.3 . . ?
C37A C22 H22D 108.3 . . ?
C37A C22 C24 115.9(13) . . ?
N1 C24 C22 110.1(6) . . ?
N1 C24 H24 110.3 . . ?
N1 C24 C28 100.0(6) . . ?
C22 C24 H24 110.3 . . ?
C22 C24 C28 115.4(7) . . ?
C28 C24 H24 110.3 . . ?
C12 C26 H26 119.9 . . ?
C12 C26 C17 120.1(9) . . ?
C17 C26 H26 119.9 . . ?
O7 C28 C24 105.2(6) . . ?
O7 C28 H28A 110.7 . . ?
O7 C28 H28B 110.7 . . ?
C24 C28 H28A 110.7 . . ?
C24 C28 H28B 110.7 . . ?
H28A C28 H28B 108.8 . . ?
C4 C30 C16 120.1(6) . . ?
C4 C30 C35 117.6(6) . . ?
C16 C30 C35 122.2(6) . . ?
C14 C32 H32 119.7 . . ?
C31 C32 C14 120.7(8) . . ?
C31 C32 H32 119.7 . . ?
C4 C34 H34 120.2 . . ?
C6 C34 C4 119.6(7) . . ?
C6 C34 H34 120.2 . . ?
C23 C36 Au1 126.2(7) . . ?
C23 C36 C27 120.1(8) . . ?
C27 C36 Au1 113.7(6) . . ?
C20 C38 C2 122.2(7) . . ?
C42 C38 C20 119.1(8) . . ?
C42 C38 C2 118.5(8) . . ?
C23 C40 H40 119.8 . . ?
C19 C40 H40 119.8 . . ?
C19 C40 C23 120.4(8) . . ?
C12 C42 H42 119.3 . . ?
C38 C42 C12 121.5(9) . . ?
C38 C42 H42 119.3 . . ?
C27 C44 H44 120.8 . . ?
C27 C44 C19 118.5(9) . . ?
C19 C44 H44 120.8 . . ?
N1 C11 O7 116.1(7) . . ?
N1 C11 C27 118.1(7) . . ?
O7 C11 C27 125.8(7) . . ?
C36 C23 C40 119.1(9) . . ?
C36 C23 H23 120.5 . . ?
C40 C23 H23 120.5 . . ?
C37 C3 H3 119.2 . . ?
C5 C3 H3 119.2 . . ?
C5 C3 C37 122(2) . . ?
C2 C25 H25 119.9 . . ?
C2 C25 C39 120.2(9) . . ?
C39 C25 H25 119.9 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O2 C13 H13A 109.5 . . ?
O2 C13 H13B 109.5 . . ?
O2 C13 H13C 109.5 . . ?
C36 C27 C44 121.7(8) . . ?
C36 C27 C11 112.5(7) . . ?
C44 C27 C11 125.7(8) . . ?
C29 C7 H7 118.4 . . ?
C29 C7 C37 123(2) . . ?
C37 C7 H7 118.4 . . ?
C7 C29 H29 122.2 . . ?
C7 C29 C15 116(2) . . ?
C15 C29 H29 122.2 . . ?
C13 O2 H2 109.5 . . ?
C29 C15 H15 117.7 . . ?
C5 C15 C29 125(2) . . ?
C5 C15 H15 117.7 . . ?
C18 C31 H31 119.5 . . ?
C32 C31 C18 121.0(10) . . ?
C32 C31 H31 119.5 . . ?
C25 C2 C38 119.2(7) . . ?
C25 C2 C35 119.3(7) . . ?
C35 C2 C38 121.4(7) . . ?
O6 C33 H33A 109.5 . . ?
O6 C33 H33B 109.5 . . ?
O6 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C20 C17 H17 119.1 . . ?
C26 C17 C20 121.8(9) . . ?
C26 C17 H17 119.1 . . ?
C2 C35 C30 121.9(7) . . ?
C9 C35 C30 119.0(7) . . ?
C9 C35 C2 118.9(7) . . ?
C35 C9 H9 119.3 . . ?
C41 C9 C35 121.3(8) . . ?
C41 C9 H9 119.3 . . ?
C3 C37 C22 121.5(19) . . ?
C7 C37 C22 121.1(18) . . ?
C7 C37 C3 117(2) . . ?
C40 C19 C44 120.1(8) . . ?
C40 C19 H19 119.9 . . ?
C44 C19 H19 119.9 . . ?
C25 C39 H39 120.0 . . ?
C41 C39 C25 120.1(8) . . ?
C41 C39 H39 120.0 . . ?
C3 C5 H5 121.1 . . ?
C15 C5 C3 118(2) . . ?
C15 C5 H5 121.1 . . ?
C9 C41 H41 119.9 . . ?
C39 C41 C9 120.2(8) . . ?
C39 C41 H41 119.9 . . ?
C7A C37A C22 123.0(17) . . ?
C3A C37A C22 116.9(16) . . ?
C3A C37A C7A 119.6(19) . . ?
C37A C7A H7A 119.7 . . ?
C29A C7A C37A 120.7(17) . . ?
C29A C7A H7A 119.7 . . ?
C7A C29A H29A 120.2 . . ?
C15A C29A C7A 119.7(16) . . ?
C15A C29A H29A 120.2 . . ?
C29A C15A H15A 120.3 . . ?
C29A C15A C5A 119.4(16) . . ?
C5A C15A H15A 120.3 . . ?
C15A C5A H5A 119.0 . . ?
C15A C5A C3A 122.0(17) . . ?
C3A C5A H5A 119.0 . . ?
C37A C3A C5A 118.3(18) . . ?
C37A C3A H3A 120.8 . . ?
C5A C3A H3A 120.8 . . ?

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
Au1 N1 C24 C22 -68.7(10) . . . . ?
Au1 N1 C24 C28 169.3(7) . . . . ?
Au1 N1 C11 O7 -177.3(6) . . . . ?
Au1 N1 C11 C27 0.3(11) . . . . ?
Au1 O1 C8 C6 -104.5(7) . . . . ?
Au1 O1 C8 C16 76.6(8) . . . . ?
Au1 O4 C10 C1 84.6(7) . . . . ?
Au1 O4 C10 C14 -99.0(7) . . . . ?
Au1 C36 C23 C40 -179.5(8) . . . . ?
Au1 C36 C27 C44 -178.6(7) . . . . ?
Au1 C36 C27 C11 4.0(9) . . . . ?
N1 C24 C28 O7 14.5(9) . . . . ?
N1 C11 C27 C36 -2.9(12) . . . . ?
N1 C11 C27 C44 179.8(9) . . . . ?
C1 C10 C14 C32 -1.4(11) . . . . ?
C1 C16 C30 C4 -178.1(7) . . . . ?
C1 C16 C30 C35 -1.4(11) . . . . ?
C1 C18 C20 C38 67.9(11) . . . . ?
C1 C18 C20 C17 -114.6(9) . . . . ?
C1 C18 C31 C32 -0.4(11) . . . . ?
C4 C30 C35 C2 -114.3(8) . . . . ?
C4 C30 C35 C9 61.2(9) . . . . ?
O1 C8 C16 C1 -1.2(10) . . . . ?
O1 C8 C16 C30 -177.9(7) . . . . ?
C6 C8 C16 C1 179.9(7) . . . . ?
C6 C8 C16 C30 3.1(10) . . . . ?
O4 C10 C14 C32 -177.8(7) . . . . ?
O7 C11 C27 C36 174.4(9) . . . . ?
O7 C11 C27 C44 -2.8(15) . . . . ?
C8 C6 C34 C4 2.0(11) . . . . ?
C8 C16 C30 C4 -1.5(10) . . . . ?
C8 C16 C30 C35 175.2(6) . . . . ?
C10 C1 C16 C8 -60.0(9) . . . . ?
C10 C1 C16 C30 116.7(8) . . . . ?
C10 C1 C18 C20 176.9(7) . . . . ?
C10 C1 C18 C31 -0.7(11) . . . . ?
C10 C14 C32 C31 0.2(12) . . . . ?
C12 C26 C17 C20 0.4(15) . . . . ?
C14 C32 C31 C18 0.7(12) . . . . ?
C16 C1 C10 O4 -4.4(10) . . . . ?
C16 C1 C10 C14 179.2(7) . . . . ?
C16 C1 C18 C20 -0.6(11) . . . . ?
C16 C1 C18 C31 -178.3(7) . . . . ?
C16 C30 C35 C2 69.0(10) . . . . ?
C16 C30 C35 C9 -115.6(8) . . . . ?
C18 C1 C10 O4 178.0(7) . . . . ?
C18 C1 C10 C14 1.6(11) . . . . ?
C18 C1 C16 C8 117.6(8) . . . . ?
C18 C1 C16 C30 -65.8(10) . . . . ?
C18 C20 C38 C42 175.9(7) . . . . ?
C18 C20 C38 C2 -0.3(12) . . . . ?
C18 C20 C17 C26 -176.5(9) . . . . ?
C20 C18 C31 C32 -178.2(7) . . . . ?
C20 C38 C42 C12 0.7(12) . . . . ?
C20 C38 C2 C25 117.2(9) . . . . ?
C20 C38 C2 C35 -65.1(10) . . . . ?
C22 C24 C28 O7 -103.7(8) . . . . ?
C22 C37A C7A C29A -175.7(18) . . . . ?
C22 C37A C3A C5A 175.7(19) . . . . ?
C24 N1 C11 O7 3.0(11) . . . . ?
C24 N1 C11 C27 -179.4(7) . . . . ?
C24 C22 C37 C3 -76(3) . . . . ?
C24 C22 C37 C7 109(3) . . . . ?
C24 C22 C37A C7A 85(2) . . . . ?
C24 C22 C37A C3A -87(2) . . . . ?
C26 C12 C42 C38 0.9(14) . . . . ?
C28 O7 C11 N1 7.2(11) . . . . ?
C28 O7 C11 C27 -170.1(9) . . . . ?
C30 C4 C34 C6 -0.3(11) . . . . ?
C30 C35 C9 C41 -175.8(7) . . . . ?
C34 C4 C30 C16 0.1(11) . . . . ?
C34 C4 C30 C35 -176.8(7) . . . . ?
C34 C6 C8 O1 177.6(7) . . . . ?
C34 C6 C8 C16 -3.5(11) . . . . ?
C38 C20 C17 C26 1.1(13) . . . . ?
C38 C2 C35 C30 -2.2(11) . . . . ?
C38 C2 C35 C9 -177.7(7) . . . . ?
C42 C12 C26 C17 -1.4(15) . . . . ?
C42 C38 C2 C25 -59.1(10) . . . . ?
C42 C38 C2 C35 118.6(8) . . . . ?
C11 N1 C24 C22 110.9(8) . . . . ?
C11 N1 C24 C28 -11.1(9) . . . . ?
C11 O7 C28 C24 -13.7(10) . . . . ?
C23 C36 C27 C44 1.3(14) . . . . ?
C23 C36 C27 C11 -176.1(8) . . . . ?
C23 C40 C19 C44 4.4(17) . . . . ?
C25 C2 C35 C30 175.6(7) . . . . ?
C25 C2 C35 C9 0.1(11) . . . . ?
C25 C39 C41 C9 -0.5(14) . . . . ?
C27 C36 C23 C40 0.6(14) . . . . ?
C27 C44 C19 C40 -2.5(16) . . . . ?
C7 C29 C15 C5 2(3) . . . . ?
C29 C7 C37 C22 177(2) . . . . ?
C29 C7 C37 C3 2(4) . . . . ?
C29 C15 C5 C3 1(3) . . . . ?
C31 C18 C20 C38 -114.5(9) . . . . ?
C31 C18 C20 C17 63.1(10) . . . . ?
C2 C38 C42 C12 177.0(8) . . . . ?
C2 C25 C39 C41 0.4(13) . . . . ?
C2 C35 C9 C41 -0.2(12) . . . . ?
C17 C20 C38 C42 -1.6(11) . . . . ?
C17 C20 C38 C2 -177.9(7) . . . . ?
C35 C9 C41 C39 0.4(13) . . . . ?
C37 C22 C24 N1 157.7(12) . . . . ?
C37 C22 C24 C28 -90.0(13) . . . . ?
C37 C3 C5 C15 -2(4) . . . . ?
C37 C7 C29 C15 -3(4) . . . . ?
C19 C40 C23 C36 -3.4(16) . . . . ?
C19 C44 C27 C36 -0.4(15) . . . . ?
C19 C44 C27 C11 176.7(9) . . . . ?
C39 C25 C2 C38 177.6(8) . . . . ?
C39 C25 C2 C35 -0.2(12) . . . . ?
C5 C3 C37 C22 -174(2) . . . . ?
C5 C3 C37 C7 1(4) . . . . ?
C37A C22 C24 N1 169.6(10) . . . . ?
C37A C22 C24 C28 -78.1(12) . . . . ?
C37A C7A C29A C15A 0(3) . . . . ?
C7A C37A C3A C5A 4(3) . . . . ?
C7A C29A C15A C5A 5(2) . . . . ?
C29A C15A C5A C3A -5(3) . . . . ?
C15A C5A C3A C37A 1(3) . . . . ?
C3A C37A C7A C29A -4(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.157 0.135 0.310 60.0 17.2 '1 CH3OH'
2 0.157 0.635 0.190 60.0 21.0 '1 CH3OH'
3 0.343 0.365 0.690 60.0 17.1 '1 CH3OH'
4 0.657 0.865 0.810 60.0 21.7 '1 CH3OH'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.973(11)
2 0.027(11)

####################################################################### 
# 
# 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_cxy3422_0m
_database_code_depnum_ccdc_archive 'CCDC 2124171'
loop_
_audit_author_name
_audit_author_address
'Jian-Fang CUI'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2021-12-04 deposited with the CCDC.	2022-03-24 downloaded from the CCDC.
;
_audit_creation_date             2021-11-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H24 N O2 P'
_chemical_formula_sum            'C38 H24 N O2 P'
_chemical_formula_weight         557.55
_chemical_absolute_configuration ad
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   11.8935(6)
_cell_length_b                   12.6595(6)
_cell_length_c                   18.8734(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2841.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.36
_cell_measurement_theta_min      4.39
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.139
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0756 before and 0.0442 after correction.
The Ratio of minimum to maximum transmission is 0.8457.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34083
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.350
_diffrn_reflns_theta_min         4.205
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker PHOTON 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CMOS area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.775
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                5536
_reflns_number_total             5619
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details 
;
 Flack x determined using 2393 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(4)
_refine_ls_extinction_coef       0.00080(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5619
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0242
_refine_ls_restrained_S_all      1.047
_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)+(0.0316P)²+0.5895P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0610
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24),
  C27(H27), C28(H28), C29(H29), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38)
;
_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
P1 P 0.53708(3) 0.56425(3) 0.55996(2) 0.01487(10) Uani 1 1 d . . . . .
O1 O 0.46569(10) 0.50382(8) 0.62421(6) 0.0154(2) Uani 1 1 d . . . . .
O2 O 0.50225(9) 0.68766(9) 0.57696(6) 0.0170(2) Uani 1 1 d . . . . .
N1 N 0.66728(11) 0.55039(11) 0.59246(7) 0.0168(3) Uani 1 1 d . . . . .
C1 C 0.06149(14) 0.93644(15) 0.72461(10) 0.0230(4) Uani 1 1 d . . . . .
H1 H 0.028944 1.001180 0.739695 0.028 Uiso 1 1 calc R U . . .
C2 C 0.07069(14) 0.91376(14) 0.65284(10) 0.0231(4) Uani 1 1 d . . . . .
H2 H 0.046562 0.963976 0.618664 0.028 Uiso 1 1 calc R U . . .
C3 C 0.11521(14) 0.81757(14) 0.63102(9) 0.0201(3) Uani 1 1 d . . . . .
H3 H 0.119274 0.801603 0.581907 0.024 Uiso 1 1 calc R U . . .
C4 C 0.15398(13) 0.74424(13) 0.68052(9) 0.0165(3) Uani 1 1 d . . . . .
C5 C 0.19761(13) 0.63986(13) 0.65531(8) 0.0160(3) Uani 1 1 d . . . . .
C6 C 0.31334(13) 0.61740(13) 0.65585(8) 0.0146(3) Uani 1 1 d . . . . .
C7 C 0.35012(13) 0.52324(13) 0.62568(8) 0.0148(3) Uani 1 1 d . . . . .
C8 C 0.74335(14) 0.48725(14) 0.55161(8) 0.0184(3) Uani 1 1 d . . . . .
C9 C 0.72429(18) 0.37994(15) 0.54463(9) 0.0259(4) Uani 1 1 d . . . . .
H9 H 0.662035 0.348365 0.568002 0.031 Uiso 1 1 calc R U . . .
C10 C 0.7956(2) 0.31807(16) 0.50369(10) 0.0338(5) Uani 1 1 d . . . . .
H10 H 0.782153 0.244440 0.498886 0.041 Uiso 1 1 calc R U . . .
C11 C 0.88626(19) 0.36453(18) 0.46994(11) 0.0348(5) Uani 1 1 d . . . . .
H11 H 0.935610 0.322503 0.442161 0.042 Uiso 1 1 calc R U . . .
C12 C 0.79363(16) 0.69103(16) 0.77836(10) 0.0285(4) Uani 1 1 d . . . . .
H12 H 0.820474 0.724341 0.820167 0.034 Uiso 1 1 calc R U . . .
C13 C 0.71355(16) 0.61126(16) 0.78295(10) 0.0263(4) Uani 1 1 d . . . . .
H13 H 0.686423 0.589633 0.828020 0.032 Uiso 1 1 calc R U . . .
C14 C 0.67313(14) 0.56317(14) 0.72211(9) 0.0206(3) Uani 1 1 d . . . . .
H14 H 0.618738 0.508438 0.725381 0.025 Uiso 1 1 calc R U . . .
C15 C 0.71263(13) 0.59548(13) 0.65626(9) 0.0174(3) Uani 1 1 d . . . . .
C16 C 0.79554(14) 0.67422(13) 0.65035(10) 0.0207(3) Uani 1 1 d . . . . .
C17 C 0.83401(15) 0.72171(15) 0.71300(11) 0.0274(4) Uani 1 1 d . . . . .
H17 H 0.888946 0.776047 0.710358 0.033 Uiso 1 1 calc R U . . .
C18 C 0.84133(15) 0.70818(15) 0.58226(11) 0.0256(4) Uani 1 1 d . . . . .
H18 H 0.861107 0.780647 0.578350 0.031 Uiso 1 1 calc R U . . .
C19 C 0.85851(15) 0.64841(16) 0.52472(10) 0.0266(4) Uani 1 1 d . . . . .
H19 H 0.889046 0.682798 0.484335 0.032 Uiso 1 1 calc R U . . .
C20 C 0.83494(15) 0.53542(15) 0.51786(9) 0.0218(4) Uani 1 1 d . . . . .
C21 C 0.90539(16) 0.47182(18) 0.47647(11) 0.0306(4) Uani 1 1 d . . . . .
H21 H 0.967334 0.502886 0.452480 0.037 Uiso 1 1 calc R U . . .
C22 C 0.27631(15) 0.44833(13) 0.59957(9) 0.0192(3) Uani 1 1 d . . . . .
H22 H 0.303452 0.383477 0.580900 0.023 Uiso 1 1 calc R U . . .
C23 C 0.16167(15) 0.46965(14) 0.60113(9) 0.0217(4) Uani 1 1 d . . . . .
H23 H 0.109697 0.418667 0.584056 0.026 Uiso 1 1 calc R U . . .
C24 C 0.12296(13) 0.56536(15) 0.62762(9) 0.0190(3) Uani 1 1 d . . . . .
H24 H 0.044698 0.580339 0.626886 0.023 Uiso 1 1 calc R U . . .
C25 C 0.39692(13) 0.69192(12) 0.68592(9) 0.0144(3) Uani 1 1 d . . . . .
C26 C 0.39111(13) 0.72450(13) 0.75702(9) 0.0155(3) Uani 1 1 d . . . . .
C27 C 0.46772(14) 0.79884(13) 0.78204(9) 0.0182(3) Uani 1 1 d . . . . .
H27 H 0.464638 0.820346 0.830228 0.022 Uiso 1 1 calc R U . . .
C28 C 0.54864(14) 0.84201(13) 0.73748(10) 0.0206(3) Uani 1 1 d . . . . .
H28 H 0.596786 0.896366 0.754329 0.025 Uiso 1 1 calc R U . . .
C29 C 0.55911(13) 0.80589(13) 0.66864(9) 0.0181(3) Uani 1 1 d . . . . .
H29 H 0.615257 0.833864 0.638151 0.022 Uiso 1 1 calc R U . . .
C30 C 0.48626(13) 0.72819(12) 0.64497(8) 0.0152(3) Uani 1 1 d . . . . .
C31 C 0.31063(13) 0.67265(13) 0.80704(8) 0.0161(3) Uani 1 1 d . . . . .
C32 C 0.19461(13) 0.69381(13) 0.80608(9) 0.0167(3) Uani 1 1 d . . . . .
C33 C 0.14815(13) 0.76879(13) 0.75292(9) 0.0172(3) Uani 1 1 d . . . . .
C34 C 0.10008(13) 0.86405(14) 0.77416(10) 0.0197(3) Uani 1 1 d . . . . .
H34 H 0.093645 0.879631 0.823229 0.024 Uiso 1 1 calc R U . . .
C35 C 0.12505(14) 0.64468(14) 0.85559(9) 0.0203(3) Uani 1 1 d . . . . .
H35 H 0.046751 0.659529 0.855524 0.024 Uiso 1 1 calc R U . . .
C36 C 0.16846(15) 0.57440(15) 0.90496(9) 0.0233(4) Uani 1 1 d . . . . .
H36 H 0.120062 0.541380 0.938322 0.028 Uiso 1 1 calc R U . . .
C37 C 0.28290(15) 0.55252(14) 0.90544(9) 0.0221(3) Uani 1 1 d . . . . .
H37 H 0.313041 0.504170 0.938921 0.027 Uiso 1 1 calc R U . . .
C38 C 0.35314(14) 0.60176(14) 0.85664(9) 0.0196(3) Uani 1 1 d . . . . .
H38 H 0.431404 0.586765 0.857178 0.023 Uiso 1 1 calc R U . . .


_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
P1 O1 1.6664(12) . ?
P1 O2 1.6478(12) . ?
P1 N1 1.6749(14) . ?
O1 C7 1.3965(19) . ?
O2 C30 1.395(2) . ?
N1 C8 1.432(2) . ?
N1 C15 1.438(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.389(3) . ?
C1 C34 1.387(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(2) . ?
C4 C5 1.497(2) . ?
C4 C33 1.403(2) . ?
C5 C6 1.405(2) . ?
C5 C24 1.397(2) . ?
C6 C7 1.392(2) . ?
C6 C25 1.483(2) . ?
C7 C22 1.383(2) . ?
C8 C9 1.383(3) . ?
C8 C20 1.402(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(3) . ?
C11 H11 0.9500 . ?
C11 C21 1.383(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(3) . ?
C12 C17 1.380(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(2) . ?
C15 C16 1.407(2) . ?
C16 C17 1.403(3) . ?
C16 C18 1.461(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.339(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.463(3) . ?
C20 C21 1.400(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.390(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.405(2) . ?
C25 C30 1.392(2) . ?
C26 C27 1.392(2) . ?
C26 C31 1.496(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.390(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(2) . ?
C31 C32 1.406(2) . ?
C31 C38 1.392(2) . ?
C32 C33 1.488(2) . ?
C32 C35 1.394(2) . ?
C33 C34 1.393(2) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.388(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.389(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.391(3) . ?
C38 H38 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 N1 99.00(6) . . ?
O2 P1 O1 99.52(6) . . ?
O2 P1 N1 105.10(7) . . ?
C7 O1 P1 115.79(10) . . ?
C30 O2 P1 124.20(10) . . ?
C8 N1 P1 116.44(11) . . ?
C8 N1 C15 115.82(13) . . ?
C15 N1 P1 127.74(11) . . ?
C2 C1 H1 120.2 . . ?
C34 C1 H1 120.2 . . ?
C34 C1 C2 119.65(17) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.00(17) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.68(16) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 119.28(15) . . ?
C3 C4 C33 119.23(15) . . ?
C33 C4 C5 121.47(15) . . ?
C6 C5 C4 121.04(15) . . ?
C24 C5 C4 119.64(14) . . ?
C24 C5 C6 119.25(15) . . ?
C5 C6 C25 122.03(15) . . ?
C7 C6 C5 118.57(15) . . ?
C7 C6 C25 119.38(14) . . ?
C6 C7 O1 117.92(14) . . ?
C22 C7 O1 119.80(15) . . ?
C22 C7 C6 122.24(15) . . ?
C9 C8 N1 119.72(16) . . ?
C9 C8 C20 120.75(17) . . ?
C20 C8 N1 119.52(15) . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.44(18) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.48(19) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.8 . . ?
C21 C11 C10 120.31(18) . . ?
C21 C11 H11 119.8 . . ?
C13 C12 H12 120.0 . . ?
C17 C12 H12 120.0 . . ?
C17 C12 C13 119.91(17) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.32(18) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.63(17) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 N1 120.34(15) . . ?
C14 C15 C16 121.09(16) . . ?
C16 C15 N1 118.55(15) . . ?
C15 C16 C18 122.67(16) . . ?
C17 C16 C15 117.74(17) . . ?
C17 C16 C18 119.59(16) . . ?
C12 C17 C16 121.28(17) . . ?
C12 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C16 C18 H18 116.4 . . ?
C19 C18 C16 127.17(17) . . ?
C19 C18 H18 116.4 . . ?
C18 C19 H19 116.7 . . ?
C18 C19 C20 126.50(17) . . ?
C20 C19 H19 116.7 . . ?
C8 C20 C19 122.27(16) . . ?
C21 C20 C8 117.94(17) . . ?
C21 C20 C19 119.79(17) . . ?
C11 C21 C20 121.07(19) . . ?
C11 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C7 C22 H22 120.6 . . ?
C7 C22 C23 118.81(16) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.13(16) . . ?
C24 C23 H23 119.9 . . ?
C5 C24 H24 119.6 . . ?
C23 C24 C5 120.86(15) . . ?
C23 C24 H24 119.6 . . ?
C26 C25 C6 121.27(15) . . ?
C30 C25 C6 120.60(15) . . ?
C30 C25 C26 118.09(15) . . ?
C25 C26 C31 120.34(14) . . ?
C27 C26 C25 119.34(15) . . ?
C27 C26 C31 120.07(15) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.90(16) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.05(15) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.6 . . ?
C28 C29 C30 118.78(15) . . ?
C30 C29 H29 120.6 . . ?
C25 C30 O2 119.58(14) . . ?
C29 C30 O2 118.20(14) . . ?
C29 C30 C25 122.20(15) . . ?
C32 C31 C26 122.44(15) . . ?
C38 C31 C26 118.35(14) . . ?
C38 C31 C32 119.21(15) . . ?
C31 C32 C33 119.66(15) . . ?
C35 C32 C31 119.27(15) . . ?
C35 C32 C33 121.07(15) . . ?
C4 C33 C32 119.81(15) . . ?
C34 C33 C4 119.48(16) . . ?
C34 C33 C32 120.71(15) . . ?
C1 C34 C33 120.90(17) . . ?
C1 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C32 C35 H35 119.5 . . ?
C36 C35 C32 121.00(16) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.78(16) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 120.2 . . ?
C36 C37 C38 119.66(16) . . ?
C38 C37 H37 120.2 . . ?
C31 C38 H38 119.5 . . ?
C37 C38 C31 121.07(16) . . ?
C37 C38 H38 119.5 . . ?

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
P1 O1 C7 C6 -79.94(15) . . . . ?
P1 O1 C7 C22 102.02(15) . . . . ?
P1 O2 C30 C25 -66.22(18) . . . . ?
P1 O2 C30 C29 115.45(14) . . . . ?
P1 N1 C8 C9 -66.97(19) . . . . ?
P1 N1 C8 C20 111.63(15) . . . . ?
P1 N1 C15 C14 67.3(2) . . . . ?
P1 N1 C15 C16 -111.30(16) . . . . ?
O1 P1 O2 C30 35.62(13) . . . . ?
O1 P1 N1 C8 116.00(12) . . . . ?
O1 P1 N1 C15 -64.86(15) . . . . ?
O1 C7 C22 C23 -179.58(15) . . . . ?
O2 P1 O1 C7 56.50(11) . . . . ?
O2 P1 N1 C8 -141.52(12) . . . . ?
O2 P1 N1 C15 37.63(15) . . . . ?
N1 P1 O1 C7 163.59(11) . . . . ?
N1 P1 O2 C30 -66.47(13) . . . . ?
N1 C8 C9 C10 178.31(17) . . . . ?
N1 C8 C20 C19 2.2(3) . . . . ?
N1 C8 C20 C21 -177.92(16) . . . . ?
N1 C15 C16 C17 176.31(14) . . . . ?
N1 C15 C16 C18 -3.1(2) . . . . ?
C1 C2 C3 C4 -1.8(3) . . . . ?
C2 C1 C34 C33 0.1(2) . . . . ?
C2 C3 C4 C5 177.83(15) . . . . ?
C2 C3 C4 C33 -0.3(2) . . . . ?
C3 C4 C5 C6 106.40(19) . . . . ?
C3 C4 C5 C24 -70.5(2) . . . . ?
C3 C4 C33 C32 -176.82(15) . . . . ?
C3 C4 C33 C34 2.3(2) . . . . ?
C4 C5 C6 C7 -174.00(14) . . . . ?
C4 C5 C6 C25 4.5(2) . . . . ?
C4 C5 C24 C23 177.30(15) . . . . ?
C4 C33 C34 C1 -2.2(2) . . . . ?
C5 C4 C33 C32 5.1(2) . . . . ?
C5 C4 C33 C34 -175.77(15) . . . . ?
C5 C6 C7 O1 177.64(14) . . . . ?
C5 C6 C7 C22 -4.4(2) . . . . ?
C5 C6 C25 C26 58.8(2) . . . . ?
C5 C6 C25 C30 -123.89(17) . . . . ?
C6 C5 C24 C23 0.4(2) . . . . ?
C6 C7 C22 C23 2.5(3) . . . . ?
C6 C25 C26 C27 -176.62(15) . . . . ?
C6 C25 C26 C31 9.1(2) . . . . ?
C6 C25 C30 O2 -5.1(2) . . . . ?
C6 C25 C30 C29 173.18(15) . . . . ?
C7 C6 C25 C26 -122.75(17) . . . . ?
C7 C6 C25 C30 54.6(2) . . . . ?
C7 C22 C23 C24 0.9(3) . . . . ?
C8 N1 C15 C14 -113.55(17) . . . . ?
C8 N1 C15 C16 67.85(19) . . . . ?
C8 C9 C10 C11 0.2(3) . . . . ?
C8 C20 C21 C11 -1.0(3) . . . . ?
C9 C8 C20 C19 -179.25(18) . . . . ?
C9 C8 C20 C21 0.7(3) . . . . ?
C9 C10 C11 C21 -0.5(3) . . . . ?
C10 C11 C21 C20 0.9(3) . . . . ?
C12 C13 C14 C15 -0.3(3) . . . . ?
C13 C12 C17 C16 0.3(3) . . . . ?
C13 C14 C15 N1 -176.69(15) . . . . ?
C13 C14 C15 C16 1.9(2) . . . . ?
C14 C15 C16 C17 -2.3(2) . . . . ?
C14 C15 C16 C18 178.27(16) . . . . ?
C15 N1 C8 C9 113.78(18) . . . . ?
C15 N1 C8 C20 -67.6(2) . . . . ?
C15 C16 C17 C12 1.2(3) . . . . ?
C15 C16 C18 C19 -34.1(3) . . . . ?
C16 C18 C19 C20 -0.1(3) . . . . ?
C17 C12 C13 C14 -0.7(3) . . . . ?
C17 C16 C18 C19 146.42(19) . . . . ?
C18 C16 C17 C12 -179.33(17) . . . . ?
C18 C19 C20 C8 34.7(3) . . . . ?
C18 C19 C20 C21 -145.2(2) . . . . ?
C19 C20 C21 C11 178.94(19) . . . . ?
C20 C8 C9 C10 -0.3(3) . . . . ?
C22 C23 C24 C5 -2.3(3) . . . . ?
C24 C5 C6 C7 2.9(2) . . . . ?
C24 C5 C6 C25 -178.60(15) . . . . ?
C25 C6 C7 O1 -0.9(2) . . . . ?
C25 C6 C7 C22 177.08(15) . . . . ?
C25 C26 C27 C28 0.8(2) . . . . ?
C25 C26 C31 C32 -75.8(2) . . . . ?
C25 C26 C31 C38 104.89(18) . . . . ?
C26 C25 C30 O2 172.36(13) . . . . ?
C26 C25 C30 C29 -9.4(2) . . . . ?
C26 C27 C28 C29 -4.6(3) . . . . ?
C26 C31 C32 C33 1.2(2) . . . . ?
C26 C31 C32 C35 -178.26(15) . . . . ?
C26 C31 C38 C37 178.79(15) . . . . ?
C27 C26 C31 C32 109.95(19) . . . . ?
C27 C26 C31 C38 -69.4(2) . . . . ?
C27 C28 C29 C30 1.4(2) . . . . ?
C28 C29 C30 O2 -175.99(14) . . . . ?
C28 C29 C30 C25 5.7(2) . . . . ?
C30 C25 C26 C27 6.0(2) . . . . ?
C30 C25 C26 C31 -168.36(14) . . . . ?
C31 C26 C27 C28 175.15(15) . . . . ?
C31 C32 C33 C4 64.5(2) . . . . ?
C31 C32 C33 C34 -114.62(18) . . . . ?
C31 C32 C35 C36 -0.9(3) . . . . ?
C32 C31 C38 C37 -0.6(2) . . . . ?
C32 C33 C34 C1 176.91(15) . . . . ?
C32 C35 C36 C37 0.1(3) . . . . ?
C33 C4 C5 C6 -75.5(2) . . . . ?
C33 C4 C5 C24 107.62(19) . . . . ?
C33 C32 C35 C36 179.73(16) . . . . ?
C34 C1 C2 C3 2.0(3) . . . . ?
C35 C32 C33 C4 -116.07(18) . . . . ?
C35 C32 C33 C34 64.8(2) . . . . ?
C35 C36 C37 C38 0.4(3) . . . . ?
C36 C37 C38 C31 -0.2(3) . . . . ?
C38 C31 C32 C33 -179.52(15) . . . . ?
C38 C31 C32 C35 1.1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cxy1846_0m
_database_code_depnum_ccdc_archive 'CCDC 2126367'
loop_
_audit_author_name
_audit_author_address
'Jian-Fang CUI'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2021-12-04 deposited with the CCDC.	2022-03-24 downloaded from the CCDC.
;
_audit_creation_date             2021-12-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H28 Au N O3, 1.167(C H Cl3)'
_chemical_formula_sum            'C41.17 H29.17 Au Cl3.50 N O3'
_chemical_formula_weight         906.87
_chemical_absolute_configuration ad
_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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   12.999(5)
_cell_length_b                   13.954(4)
_cell_length_c                   22.150(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4018(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8353
_cell_measurement_temperature    298
_cell_measurement_theta_max      24.45
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.931
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0961 before and 0.0678 after correction.
The Ratio of minimum to maximum transmission is 0.6587.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1783
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37984
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.336
_diffrn_reflns_theta_min         2.330
_diffrn_ambient_temperature      298
_diffrn_detector                 'Bruker PHOTON 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CMOS area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.804
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                7090
_reflns_number_total             9044
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.199
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details 
;
 Flack x determined using 2636 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         9044
_refine_ls_number_restraints     270
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0476
_refine_ls_restrained_S_all      1.082
_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)+(0.0747P)²+3.6438P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1338
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C2-Cl3 = C2-Cl4 = C2-Cl5
 1.78 with sigma of 0.02
 C1-Cl1 = C1-Cl2 = C1-Cl6
 1.78 with sigma of 0.02
 C1A-Cl7 = C1A-Cl8 = C1A-Cl9
 1.78 with sigma of 0.02
 C1B-Cl10 = C1B-Cl11 = C1B-Cl12
 1.78 with sigma of 0.02
 Cl1-Cl2 \\sim Cl2-Cl6 \\sim Cl6-Cl1
 with sigma of 0.04
 C2-Cl3 \\sim C2-Cl4 \\sim C2-Cl5
 with sigma of 0.02
 Cl3-Cl4 \\sim Cl4-Cl5 \\sim Cl5-Cl3
 with sigma of 0.04
 C1-Cl1 \\sim C1-Cl2 \\sim C1-Cl6
 with sigma of 0.02
 C1A-Cl7 \\sim C1A-Cl8 \\sim C1A-Cl9
 with sigma of 0.02
 Cl7-Cl8 \\sim Cl8-Cl9 \\sim Cl9-Cl7
 with sigma of 0.04
 Cl10-Cl11 \\sim Cl11-Cl12 \\sim Cl12-Cl10
 with sigma of 0.04
 C1B-Cl10 \\sim C1B-Cl11 \\sim C1B-Cl12
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C2 \\sim Cl3 \\sim Cl4 \\sim Cl5: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C1 \\sim Cl1 \\sim Cl2 \\sim Cl6: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C1A \\sim Cl7 \\sim Cl8 \\sim Cl9: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C1B \\sim Cl10 \\sim Cl11 \\sim Cl12: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C2 \\sim Cl3 \\sim Cl4 \\sim Cl5 \\sim C1B \\sim Cl10 \\sim Cl11 \\sim Cl12:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Cl2 \\sim C1 \\sim Cl1 \\sim Cl6 \\sim C1A \\sim Cl7 \\sim Cl8 \\sim Cl9:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C2, Cl3, Cl4, Cl5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1, Cl1, Cl2, Cl6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1A, Cl7, Cl8, Cl9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1B, Cl10, Cl11, Cl12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C2(0.33333) H2(0.33333) Cl3(0.33333) Cl4(0.33333) Cl5(0.33333)
 C1(0.33333) H1(0.33333) Cl1(0.33333) Cl2(0.33333) Cl6(0.33333) C1A(0.25)
 H1A(0.25) Cl7(0.25) Cl8(0.25) Cl9(0.25) C1B(0.25) H1B(0.25) Cl10(0.25)
 Cl11(0.25) Cl12(0.25)
6.a Ternary CH refined with riding coordinates:
 C3(H3), C2(H2), C1(H1), C1A(H1A), C1B(H1B)
6.b Secondary CH2 refined with riding coordinates:
 C0AA(H0AA,H0AB), C12(H12A,H12B)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C23(H23), C24(H24), C25(H25), C29(H29), C30(H30), C31(H31),
  C33(H33), C34(H34), C35(H35), C36(H36), C39(H39), C40(H40), C41(H41)
;
_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
Au1 Au 0.57343(3) 0.26484(3) 0.57459(2) 0.05155(15) Uani 1 1 d . . . . .
O1 O 0.3660(7) 0.4814(7) 0.5577(5) 0.082(3) Uani 1 1 d . . . . .
O2 O 0.4960(6) 0.1365(5) 0.5743(5) 0.065(2) Uani 1 1 d . . . . .
O3 O 0.7111(6) 0.2000(5) 0.5842(4) 0.058(2) Uani 1 1 d . . . . .
C4 C 0.4759(13) -0.1578(13) 0.7694(7) 0.082(5) Uani 1 1 d . . . . .
H4 H 0.415291 -0.157778 0.793312 0.099 Uiso 1 1 calc R U . . .
N1 N 0.4409(7) 0.3383(6) 0.5652(4) 0.054(2) Uani 1 1 d . . . . .
C3 C 0.3310(10) 0.3124(9) 0.5586(6) 0.065(3) Uani 1 1 d . . . . .
H3 H 0.321208 0.269875 0.522659 0.078 Uiso 1 1 calc R U . . .
C0AA C 0.2848(11) 0.4123(11) 0.5462(8) 0.082(4) Uani 1 1 d . . . . .
H0AA H 0.261163 0.416913 0.503838 0.098 Uiso 1 1 calc R U . . .
H0AB H 0.225489 0.424202 0.573198 0.098 Uiso 1 1 calc R U . . .
C5 C 0.4527(10) 0.4319(9) 0.5661(6) 0.060(3) Uani 1 1 d . . . . .
C6 C 0.5558(10) 0.4698(8) 0.5743(7) 0.064(3) Uani 1 1 d . . . . .
C7 C 0.5792(12) 0.5669(8) 0.5737(8) 0.084(4) Uani 1 1 d . . . . .
H7 H 0.526524 0.613782 0.570186 0.101 Uiso 1 1 calc R U . . .
C8 C 0.6801(15) 0.5928(10) 0.5782(12) 0.113(6) Uani 1 1 d . . . . .
H8 H 0.698250 0.658761 0.577146 0.135 Uiso 1 1 calc R U . . .
C9 C 0.7560(12) 0.5245(11) 0.5842(9) 0.088(5) Uani 1 1 d . . . . .
H9 H 0.825274 0.544108 0.590099 0.106 Uiso 1 1 calc R U . . .
C10 C 0.7325(11) 0.4262(10) 0.5817(8) 0.075(4) Uani 1 1 d . . . . .
H10 H 0.785624 0.379503 0.583231 0.090 Uiso 1 1 calc R U . . .
C11 C 0.6319(9) 0.3994(7) 0.5770(6) 0.052(2) Uani 1 1 d . . . . .
C12 C 0.2928(10) 0.2620(12) 0.6160(6) 0.073(4) Uani 1 1 d . . . . .
H12A H 0.288071 0.308946 0.649373 0.088 Uiso 1 1 calc R U . . .
H12B H 0.342477 0.211628 0.627921 0.088 Uiso 1 1 calc R U . . .
C13 C 0.1842(10) 0.2155(15) 0.6047(7) 0.088(5) Uani 1 1 d . . . . .
C14 C 0.1762(13) 0.1198(14) 0.5881(7) 0.086(5) Uani 1 1 d . . . . .
H14 H 0.237312 0.084225 0.580760 0.103 Uiso 1 1 calc R U . . .
C15 C 0.0832(18) 0.0753(19) 0.5819(8) 0.118(7) Uani 1 1 d . . . . .
H15 H 0.080010 0.008241 0.574633 0.141 Uiso 1 1 calc R U . . .
C16 C -0.0016(19) 0.126(2) 0.5860(11) 0.132(9) Uani 1 1 d . . . . .
H16 H -0.065424 0.095031 0.578029 0.159 Uiso 1 1 calc R U . . .
C17 C -0.0019(17) 0.216(2) 0.6006(15) 0.153(11) Uani 1 1 d . . . . .
H17 H -0.065239 0.249309 0.605662 0.184 Uiso 1 1 calc R U . . .
C18 C 0.0941(16) 0.2666(19) 0.6089(15) 0.162(11) Uani 1 1 d . . . . .
H18 H 0.095035 0.333461 0.617111 0.195 Uiso 1 1 calc R U . . .
C19 C 0.5438(9) 0.0571(8) 0.5574(6) 0.054(3) Uani 1 1 d . . . . .
C20 C 0.6266(10) 0.0123(9) 0.5917(6) 0.056(3) Uani 1 1 d . . . . .
C21 C 0.6666(8) 0.0623(8) 0.6459(5) 0.047(2) Uani 1 1 d . . . . .
C22 C 0.7110(8) 0.1545(8) 0.6393(6) 0.053(3) Uani 1 1 d . . . . .
C23 C 0.7557(9) 0.2008(10) 0.6884(7) 0.064(3) Uani 1 1 d . . . . .
H23 H 0.785083 0.262715 0.683602 0.077 Uiso 1 1 calc R U . . .
C24 C 0.7571(12) 0.1568(13) 0.7432(8) 0.085(5) Uani 1 1 d . . . . .
H24 H 0.789649 0.188286 0.776137 0.103 Uiso 1 1 calc R U . . .
C25 C 0.7130(12) 0.0682(11) 0.7527(7) 0.074(4) Uani 1 1 d . . . . .
H25 H 0.714349 0.039763 0.791690 0.089 Uiso 1 1 calc R U . . .
C26 C 0.6656(9) 0.0202(9) 0.7038(6) 0.057(3) Uani 1 1 d . . . . .
C27 C 0.6120(9) -0.0723(9) 0.7165(5) 0.059(3) Uani 1 1 d . . . . .
C28 C 0.6519(10) -0.1595(9) 0.6970(6) 0.060(3) Uani 1 1 d . . . . .
C29 C 0.6019(12) -0.2455(11) 0.7164(6) 0.077(4) Uani 1 1 d . . . . .
H29 H 0.629213 -0.305850 0.704725 0.092 Uiso 1 1 calc R U . . .
C30 C 0.5177(13) -0.2425(12) 0.7506(7) 0.081(4) Uani 1 1 d . . . . .
H30 H 0.485884 -0.300920 0.762341 0.097 Uiso 1 1 calc R U . . .
C31 C 0.5222(11) -0.0712(12) 0.7533(6) 0.073(4) Uani 1 1 d . . . . .
H31 H 0.494121 -0.012147 0.766777 0.088 Uiso 1 1 calc R U . . .
C32 C 0.7470(10) -0.1643(9) 0.6602(6) 0.064(3) Uani 1 1 d . . . . .
C33 C 0.8311(13) -0.2167(13) 0.6842(8) 0.097(5) Uani 1 1 d . . . . .
H33 H 0.826630 -0.245787 0.722871 0.116 Uiso 1 1 calc R U . . .
C34 C 0.9240(15) -0.2249(15) 0.6485(10) 0.122(7) Uani 1 1 d . . . . .
H34 H 0.982025 -0.257266 0.664708 0.147 Uiso 1 1 calc R U . . .
C35 C 0.9293(16) -0.1854(14) 0.5897(11) 0.119(7) Uani 1 1 d . . . . .
H35 H 0.988832 -0.193271 0.565275 0.143 Uiso 1 1 calc R U . . .
C36 C 0.8450(11) -0.1350(9) 0.5691(8) 0.079(4) Uani 1 1 d . . . . .
H36 H 0.847916 -0.107653 0.529890 0.095 Uiso 1 1 calc R U . . .
C37 C 0.7557(11) -0.1223(9) 0.6031(6) 0.065(3) Uani 1 1 d . . . . .
C38 C 0.6660(9) -0.0752(8) 0.5719(6) 0.059(3) Uani 1 1 d . . . . .
C39 C 0.6275(13) -0.1188(10) 0.5198(7) 0.077(4) Uani 1 1 d . . . . .
H39 H 0.654121 -0.178946 0.507260 0.093 Uiso 1 1 calc R U . . .
C40 C 0.5513(16) -0.0753(12) 0.4866(7) 0.104(6) Uani 1 1 d . . . . .
H40 H 0.526934 -0.104669 0.450627 0.124 Uiso 1 1 calc R U . . .
C41 C 0.5098(14) 0.0113(11) 0.5055(7) 0.087(5) Uani 1 1 d . . . . .
H41 H 0.456647 0.040046 0.482197 0.104 Uiso 1 1 calc R U . . .
C2 C 0.329(3) -0.160(2) 0.6051(8) 0.114(6) Uani 0.3333 1 d D U P A 1
H2 H 0.396869 -0.125368 0.605423 0.137 Uiso 0.3333 1 calc R U P A 1
Cl3 Cl 0.2630(13) -0.1297(11) 0.5380(7) 0.112(4) Uani 0.3333 1 d D U P A 1
Cl4 Cl 0.3532(14) -0.2837(16) 0.6073(11) 0.116(5) Uani 0.3333 1 d D U P A 1
Cl5 Cl 0.2531(14) -0.1162(12) 0.6651(6) 0.122(5) Uani 0.3333 1 d D U P A 1
C1 C 0.028(3) 0.4834(16) 0.7308(12) 0.120(6) Uani 0.3333 1 d D U P B 1
H1 H 0.091106 0.464570 0.753283 0.144 Uiso 0.3333 1 calc R U P B 1
Cl1 Cl -0.0516(13) 0.3823(11) 0.7203(7) 0.111(4) Uani 0.3333 1 d D U P B 1
Cl2 Cl -0.0329(18) 0.5787(15) 0.7679(8) 0.141(6) Uani 0.3333 1 d D U P B 1
Cl6 Cl 0.0609(14) 0.5279(13) 0.6595(7) 0.094(4) Uani 0.3333 1 d D U P B 1
C1A C -0.038(2) 0.537(3) 0.7458(16) 0.130(6) Uani 0.25 1 d D U P C 2
H1A H -0.012584 0.595675 0.766706 0.156 Uiso 0.25 1 calc R U P C 2
Cl7 Cl 0.008(2) 0.533(3) 0.6711(13) 0.129(7) Uani 0.25 1 d D U P C 2
Cl8 Cl 0.011(2) 0.433(2) 0.7813(11) 0.142(6) Uani 0.25 1 d D U P C 2
Cl9 Cl -0.173(2) 0.5328(19) 0.7458(9) 0.134(6) Uani 0.25 1 d D U P C 2
C1B C 0.3091(18) -0.196(2) 0.6371(19) 0.110(6) Uani 0.25 1 d D U P D 2
H1B H 0.321614 -0.194560 0.681611 0.132 Uiso 0.25 1 calc R U P D 2
Cl10 Cl 0.1849(15) -0.1678(17) 0.6110(11) 0.119(5) Uani 0.25 1 d D U P D 2
Cl11 Cl 0.3923(19) -0.132(2) 0.5909(13) 0.153(8) Uani 0.25 1 d D U P D 2
Cl12 Cl 0.306(2) -0.307(2) 0.6012(14) 0.125(7) Uani 0.25 1 d D U P D 2


_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
Au1 O2 2.054(7) . ?
Au1 O3 2.017(7) . ?
Au1 N1 2.016(9) . ?
Au1 C11 2.026(10) . ?
O1 C0AA 1.453(18) . ?
O1 C5 1.335(14) . ?
O2 C19 1.324(14) . ?
O3 C22 1.375(15) . ?
C4 H4 0.9500 . ?
C4 C30 1.37(2) . ?
C4 C31 1.40(2) . ?
N1 C3 1.481(15) . ?
N1 C5 1.315(15) . ?
C3 H3 1.0000 . ?
C3 C0AA 1.542(18) . ?
C3 C12 1.536(18) . ?
C0AA H0AA 0.9900 . ?
C0AA H0AB 0.9900 . ?
C5 C6 1.452(18) . ?
C6 C7 1.388(16) . ?
C6 C11 1.395(17) . ?
C7 H7 0.9500 . ?
C7 C8 1.36(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.38(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.41(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.365(18) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.57(2) . ?
C13 C14 1.39(3) . ?
C13 C18 1.37(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.37(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.31(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.31(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.44(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.459(17) . ?
C19 C41 1.388(18) . ?
C20 C21 1.483(16) . ?
C20 C38 1.395(16) . ?
C21 C22 1.417(16) . ?
C21 C26 1.411(17) . ?
C22 C23 1.392(17) . ?
C23 H23 0.9500 . ?
C23 C24 1.36(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.38(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.415(18) . ?
C26 C27 1.494(18) . ?
C27 C28 1.392(18) . ?
C27 C31 1.423(18) . ?
C28 C29 1.432(19) . ?
C28 C32 1.481(18) . ?
C29 H29 0.9500 . ?
C29 C30 1.33(2) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.42(2) . ?
C32 C37 1.400(19) . ?
C33 H33 0.9500 . ?
C33 C34 1.45(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.42(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.38(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.395(19) . ?
C37 C38 1.507(18) . ?
C38 C39 1.396(19) . ?
C39 H39 0.9500 . ?
C39 C40 1.37(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.39(2) . ?
C41 H41 0.9500 . ?
C2 H2 1.0000 . ?
C2 Cl3 1.770(19) . ?
C2 Cl4 1.756(19) . ?
C2 Cl5 1.769(19) . ?
C1 H1 1.0000 . ?
C1 Cl1 1.762(19) . ?
C1 Cl2 1.749(19) . ?
C1 Cl6 1.752(19) . ?
C1A H1A 1.0000 . ?
C1A Cl7 1.76(2) . ?
C1A Cl8 1.76(2) . ?
C1A Cl9 1.77(2) . ?
C1B H1B 1.0000 . ?
C1B Cl10 1.76(2) . ?
C1B Cl11 1.74(2) . ?
C1B Cl12 1.75(2) . ?

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
O3 Au1 O2 92.5(3) . . ?
O3 Au1 C11 94.6(4) . . ?
N1 Au1 O2 91.4(3) . . ?
N1 Au1 O3 176.1(3) . . ?
N1 Au1 C11 81.5(4) . . ?
C11 Au1 O2 172.6(4) . . ?
C5 O1 C0AA 107.1(10) . . ?
C19 O2 Au1 120.1(7) . . ?
C22 O3 Au1 107.5(6) . . ?
C30 C4 H4 120.0 . . ?
C30 C4 C31 120.0(14) . . ?
C31 C4 H4 120.0 . . ?
C3 N1 Au1 135.3(7) . . ?
C5 N1 Au1 113.8(8) . . ?
C5 N1 C3 110.9(9) . . ?
N1 C3 H3 110.2 . . ?
N1 C3 C0AA 99.9(10) . . ?
N1 C3 C12 110.0(10) . . ?
C0AA C3 H3 110.2 . . ?
C12 C3 H3 110.2 . . ?
C12 C3 C0AA 115.8(12) . . ?
O1 C0AA C3 106.7(10) . . ?
O1 C0AA H0AA 110.4 . . ?
O1 C0AA H0AB 110.4 . . ?
C3 C0AA H0AA 110.4 . . ?
C3 C0AA H0AB 110.4 . . ?
H0AA C0AA H0AB 108.6 . . ?
O1 C5 C6 127.4(11) . . ?
N1 C5 O1 114.4(11) . . ?
N1 C5 C6 118.2(10) . . ?
C7 C6 C5 123.8(13) . . ?
C7 C6 C11 122.2(13) . . ?
C11 C6 C5 113.8(10) . . ?
C6 C7 H7 121.0 . . ?
C8 C7 C6 117.9(14) . . ?
C8 C7 H7 121.0 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.8(13) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.0(14) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 120.7 . . ?
C11 C10 C9 118.6(13) . . ?
C11 C10 H10 120.7 . . ?
C6 C11 Au1 112.7(8) . . ?
C10 C11 Au1 128.0(9) . . ?
C10 C11 C6 119.3(11) . . ?
C3 C12 H12A 109.6 . . ?
C3 C12 H12B 109.6 . . ?
C3 C12 C13 110.3(10) . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C14 C13 C12 120.3(13) . . ?
C18 C13 C12 123(2) . . ?
C18 C13 C14 117(2) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 121.9(19) . . ?
C15 C14 H14 119.0 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 120(2) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 118.7 . . ?
C17 C16 C15 123(2) . . ?
C17 C16 H16 118.7 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120(2) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 118(2) . . ?
C13 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
O2 C19 C20 123.8(11) . . ?
O2 C19 C41 118.1(12) . . ?
C41 C19 C20 118.0(12) . . ?
C19 C20 C21 118.6(11) . . ?
C38 C20 C19 118.8(11) . . ?
C38 C20 C21 122.5(12) . . ?
C22 C21 C20 119.1(10) . . ?
C26 C21 C20 122.5(10) . . ?
C26 C21 C22 118.4(11) . . ?
O3 C22 C21 120.8(10) . . ?
O3 C22 C23 118.5(11) . . ?
C23 C22 C21 120.7(12) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.5(12) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 118.8 . . ?
C23 C24 C25 122.3(13) . . ?
C25 C24 H24 118.8 . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 119.2(14) . . ?
C26 C25 H25 120.4 . . ?
C21 C26 C25 119.7(12) . . ?
C21 C26 C27 122.4(11) . . ?
C25 C26 C27 117.9(12) . . ?
C28 C27 C26 121.5(11) . . ?
C28 C27 C31 119.5(13) . . ?
C31 C27 C26 118.8(12) . . ?
C27 C28 C29 118.1(12) . . ?
C27 C28 C32 121.4(11) . . ?
C29 C28 C32 120.4(11) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.2(14) . . ?
C30 C29 H29 119.4 . . ?
C4 C30 H30 119.1 . . ?
C29 C30 C4 121.8(15) . . ?
C29 C30 H30 119.1 . . ?
C4 C31 C27 119.4(15) . . ?
C4 C31 H31 120.3 . . ?
C27 C31 H31 120.3 . . ?
C33 C32 C28 117.4(13) . . ?
C37 C32 C28 123.1(11) . . ?
C37 C32 C33 119.4(13) . . ?
C32 C33 H33 120.7 . . ?
C32 C33 C34 118.7(16) . . ?
C34 C33 H33 120.7 . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.8(15) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 121.2 . . ?
C36 C35 C34 117.6(16) . . ?
C36 C35 H35 121.2 . . ?
C35 C36 H36 118.4 . . ?
C35 C36 C37 123.3(17) . . ?
C37 C36 H36 118.4 . . ?
C32 C37 C38 122.3(12) . . ?
C36 C37 C32 120.1(13) . . ?
C36 C37 C38 116.9(13) . . ?
C20 C38 C37 121.5(12) . . ?
C20 C38 C39 120.6(12) . . ?
C39 C38 C37 117.8(11) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.5(13) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.2(14) . . ?
C41 C40 H40 119.9 . . ?
C19 C41 C40 121.8(14) . . ?
C19 C41 H41 119.1 . . ?
C40 C41 H41 119.1 . . ?
Cl3 C2 H2 108.7 . . ?
Cl4 C2 H2 108.7 . . ?
Cl4 C2 Cl3 110.1(19) . . ?
Cl4 C2 Cl5 115(2) . . ?
Cl5 C2 H2 108.7 . . ?
Cl5 C2 Cl3 106.0(16) . . ?
Cl1 C1 H1 109.7 . . ?
Cl2 C1 H1 109.7 . . ?
Cl2 C1 Cl1 114(2) . . ?
Cl2 C1 Cl6 105.4(17) . . ?
Cl6 C1 H1 109.7 . . ?
Cl6 C1 Cl1 108.0(18) . . ?
Cl7 C1A H1A 110.6 . . ?
Cl7 C1A Cl8 106(2) . . ?
Cl7 C1A Cl9 110(2) . . ?
Cl8 C1A H1A 110.5 . . ?
Cl8 C1A Cl9 109(2) . . ?
Cl9 C1A H1A 110.6 . . ?
Cl10 C1B H1B 118.0 . . ?
Cl11 C1B H1B 118.0 . . ?
Cl11 C1B Cl10 105(2) . . ?
Cl11 C1B Cl12 102(2) . . ?
Cl12 C1B H1B 118.0 . . ?
Cl12 C1B Cl10 91.4(19) . . ?

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
Au1 O2 C19 C20 68.0(14) . . . . ?
Au1 O2 C19 C41 -115.1(12) . . . . ?
Au1 O3 C22 C21 83.2(10) . . . . ?
Au1 O3 C22 C23 -96.9(10) . . . . ?
Au1 N1 C3 C0AA -173.3(10) . . . . ?
Au1 N1 C3 C12 64.5(15) . . . . ?
Au1 N1 C5 O1 177.7(9) . . . . ?
Au1 N1 C5 C6 -0.7(15) . . . . ?
O1 C5 C6 C7 -1(2) . . . . ?
O1 C5 C6 C11 -174.8(13) . . . . ?
O2 C19 C20 C21 -5.6(17) . . . . ?
O2 C19 C20 C38 175.2(12) . . . . ?
O2 C19 C41 C40 -176.0(16) . . . . ?
O3 C22 C23 C24 -179.6(12) . . . . ?
N1 C3 C0AA O1 -9.8(15) . . . . ?
N1 C3 C12 C13 -168.4(12) . . . . ?
N1 C5 C6 C7 177.3(14) . . . . ?
N1 C5 C6 C11 3.3(19) . . . . ?
C3 N1 C5 O1 -3.5(16) . . . . ?
C3 N1 C5 C6 178.1(11) . . . . ?
C3 C12 C13 C14 94.9(16) . . . . ?
C3 C12 C13 C18 -83(2) . . . . ?
C0AA O1 C5 N1 -3.4(16) . . . . ?
C0AA O1 C5 C6 174.7(14) . . . . ?
C0AA C3 C12 C13 79.4(15) . . . . ?
C5 O1 C0AA C3 8.6(16) . . . . ?
C5 N1 C3 C0AA 8.2(14) . . . . ?
C5 N1 C3 C12 -114.0(12) . . . . ?
C5 C6 C7 C8 -176.1(18) . . . . ?
C5 C6 C11 Au1 -4.1(15) . . . . ?
C5 C6 C11 C10 176.9(14) . . . . ?
C6 C7 C8 C9 -1(3) . . . . ?
C7 C6 C11 Au1 -178.2(12) . . . . ?
C7 C6 C11 C10 3(2) . . . . ?
C7 C8 C9 C10 4(3) . . . . ?
C8 C9 C10 C11 -4(3) . . . . ?
C9 C10 C11 Au1 -178.3(13) . . . . ?
C9 C10 C11 C6 1(2) . . . . ?
C11 C6 C7 C8 -3(3) . . . . ?
C12 C3 C0AA O1 108.2(14) . . . . ?
C12 C13 C14 C15 175.5(15) . . . . ?
C12 C13 C18 C17 -177(2) . . . . ?
C13 C14 C15 C16 7(3) . . . . ?
C14 C13 C18 C17 5(3) . . . . ?
C14 C15 C16 C17 -6(4) . . . . ?
C15 C16 C17 C18 4(5) . . . . ?
C16 C17 C18 C13 -4(4) . . . . ?
C18 C13 C14 C15 -6(3) . . . . ?
C19 C20 C21 C22 -60.8(15) . . . . ?
C19 C20 C21 C26 121.6(12) . . . . ?
C19 C20 C38 C37 176.3(11) . . . . ?
C19 C20 C38 C39 0.5(19) . . . . ?
C20 C19 C41 C40 1(2) . . . . ?
C20 C21 C22 O3 4.3(15) . . . . ?
C20 C21 C22 C23 -175.6(10) . . . . ?
C20 C21 C26 C25 174.6(12) . . . . ?
C20 C21 C26 C27 -8.2(17) . . . . ?
C20 C38 C39 C40 1(2) . . . . ?
C21 C20 C38 C37 -2.8(19) . . . . ?
C21 C20 C38 C39 -178.6(12) . . . . ?
C21 C22 C23 C24 0.3(18) . . . . ?
C21 C26 C27 C28 73.8(16) . . . . ?
C21 C26 C27 C31 -111.1(13) . . . . ?
C22 C21 C26 C25 -3.1(17) . . . . ?
C22 C21 C26 C27 174.1(10) . . . . ?
C22 C23 C24 C25 -2(2) . . . . ?
C23 C24 C25 C26 1(2) . . . . ?
C24 C25 C26 C21 2(2) . . . . ?
C24 C25 C26 C27 -175.7(13) . . . . ?
C25 C26 C27 C28 -108.9(14) . . . . ?
C25 C26 C27 C31 66.2(16) . . . . ?
C26 C21 C22 O3 -178.0(9) . . . . ?
C26 C21 C22 C23 2.1(16) . . . . ?
C26 C27 C28 C29 173.5(12) . . . . ?
C26 C27 C28 C32 -3.0(19) . . . . ?
C26 C27 C31 C4 -175.1(13) . . . . ?
C27 C28 C29 C30 2(2) . . . . ?
C27 C28 C32 C33 120.3(15) . . . . ?
C27 C28 C32 C37 -61.6(19) . . . . ?
C28 C27 C31 C4 0(2) . . . . ?
C28 C29 C30 C4 -1(2) . . . . ?
C28 C32 C33 C34 178.3(16) . . . . ?
C28 C32 C37 C36 -175.7(13) . . . . ?
C28 C32 C37 C38 -5(2) . . . . ?
C29 C28 C32 C33 -56.1(19) . . . . ?
C29 C28 C32 C37 122.1(15) . . . . ?
C30 C4 C31 C27 1(2) . . . . ?
C31 C4 C30 C29 -1(2) . . . . ?
C31 C27 C28 C29 -1.6(18) . . . . ?
C31 C27 C28 C32 -178.1(12) . . . . ?
C32 C28 C29 C30 178.5(13) . . . . ?
C32 C33 C34 C35 -3(3) . . . . ?
C32 C37 C38 C20 71.6(18) . . . . ?
C32 C37 C38 C39 -112.5(16) . . . . ?
C33 C32 C37 C36 2(2) . . . . ?
C33 C32 C37 C38 173.0(13) . . . . ?
C33 C34 C35 C36 3(3) . . . . ?
C34 C35 C36 C37 -1(3) . . . . ?
C35 C36 C37 C32 -2(2) . . . . ?
C35 C36 C37 C38 -173.4(16) . . . . ?
C36 C37 C38 C20 -117.4(15) . . . . ?
C36 C37 C38 C39 58.4(17) . . . . ?
C37 C32 C33 C34 0(2) . . . . ?
C37 C38 C39 C40 -174.7(15) . . . . ?
C38 C20 C21 C22 118.4(13) . . . . ?
C38 C20 C21 C26 -59.2(17) . . . . ?
C38 C39 C40 C41 -2(3) . . . . ?
C39 C40 C41 C19 1(3) . . . . ?
C41 C19 C20 C21 177.6(12) . . . . ?
C41 C19 C20 C38 -1.6(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cxy1677_0m
_database_code_depnum_ccdc_archive 'CCDC 2126362'
loop_
_audit_author_name
_audit_author_address
'Jian-Fang CUI'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2021-12-04 deposited with the CCDC.	2022-03-24 downloaded from the CCDC.
;
_audit_creation_date             2021-04-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H28 Au N O3, 2(C H2 Cl2)'
_chemical_formula_sum            'C42 H32 Au Cl4 N O3'
_chemical_formula_weight         937.45
_chemical_absolute_configuration ad
_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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   12.5780(10)
_cell_length_b                   13.7123(11)
_cell_length_c                   21.0398(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3628.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9497
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.391
_exptl_absorpt_correction_T_max  0.0962
_exptl_absorpt_correction_T_min  0.0508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1121 before and 0.0711 after correction.
The Ratio of minimum to maximum transmission is 0.5281.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            70184
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.443
_diffrn_reflns_theta_min         2.197
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker PHOTON 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.805
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                8909
_reflns_number_total             9114
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         5.102
_refine_diff_density_min         -4.560
_refine_diff_density_rms         0.200
_refine_ls_abs_structure_details 
;
 Flack x determined using 3785 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.024(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         9114
_refine_ls_number_restraints     243
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0493
_refine_ls_restrained_S_all      1.133
_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)+(0.0325P)²+45.8527P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1212
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C33-C31 \\sim C33A-C31A
 with sigma of 0.04
 C29-C28 \\sim C29A-C28
 with sigma of 0.02
 C30-C31 \\sim C30A-C31A
 with sigma of 0.02
 C34-C32 \\sim C34A-C32A
 with sigma of 0.04
 C29-C30 \\sim C29A-C30A
 with sigma of 0.02
 C29-C34 \\sim C29A-C34A
 with sigma of 0.02
 C33-C34 \\sim C33A-C34A
 with sigma of 0.02
 C33-C32 \\sim C33A-C32A
 with sigma of 0.02
 C30-C32 \\sim C30A-C32A
 with sigma of 0.04
 C29-C33 \\sim C29A-C33A
 with sigma of 0.04
 C29-C31 \\sim C29A-C31A
 with sigma of 0.04
 C31-C32 \\sim C31A-C32A
 with sigma of 0.02
 C28-C30 \\sim C28-C30A
 with sigma of 0.04
 C28-C34 \\sim C28-C34A
 with sigma of 0.04
 C30-C34 \\sim C30A-C34A
 with sigma of 0.04
3. Restrained planarity
 C29A, C34A, C33A, C32A, C31A, C30A
 with sigma of 0.1
 C29, C34, C33, C32, C31, C30
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C29: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C29 \\sim C30 \\sim C33 \\sim C31 \\sim C34 \\sim C32 \\sim C29A \\sim C30A
\\sim C31A \\sim C32A \\sim C33A \\sim C34A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Uanis(C31) \\sim Ueq, Uanis(C29) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C29) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C32)
\\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C34) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl2) = Uanis(Cl3)
Uanis(C33) = Uanis(C33A)
Uanis(C29A) = Uanis(C29)
Uanis(C31) = Uanis(C31A)
Uanis(C30A) = Uanis(C30)
Uanis(C32) = Uanis(C32A)
Uanis(C34) = Uanis(C34A)
5. Others
 Sof(H28C)=Sof(H28D)=Sof(C29A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=
 Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34A)=1-FVAR(1)
 Sof(C29)=Sof(H28A)=Sof(H28B)=Sof(C30)=Sof(H30)=Sof(C33)=Sof(H33)=Sof(C31)=
 Sof(H31)=Sof(C34)=Sof(H34)=Sof(C32)=Sof(H32)=FVAR(1)
 Fixed Sof: Cl2(0.605) Cl3(0.395) H41A(0.605) H41B(0.605) H41C(0.395)
 H41D(0.395)
6.a Ternary CH refined with riding coordinates:
 C27(H27)
6.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C28(H28C,H28D), C26(H26A,H26B), C41(H41A,H41B), C41(H41C,
 H41D), C42(H42A,H42B)
6.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C37(H37), C5(H5), C30(H30), C33(H33), C18(H18), C6(H6), C16(H16),
 C19(H19), C20(H20), C40(H40), C22(H22), C15(H15), C31(H31), C23(H23), C34(H34),
  C38(H38), C24(H24), C39(H39), C32(H32), C7(H7), C21(H21), C14(H14),
 C30A(H30A), C31A(H31A), C32A(H32A), C33A(H33A), C34A(H34A)
;
_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
Au1 Au 0.39726(3) 0.23296(3) 0.42178(2) 0.01789(10) Uani 1 1 d . . . . .
O1 O 0.2593(6) 0.2961(6) 0.4018(4) 0.0201(16) Uani 1 1 d . . . . .
O2 O 0.4762(6) 0.3629(5) 0.4227(5) 0.0234(15) Uani 1 1 d . . . . .
O3 O 0.6127(7) 0.0171(6) 0.4484(4) 0.0292(18) Uani 1 1 d . . . . .
N1 N 0.5327(7) 0.1605(7) 0.4403(4) 0.0193(19) Uani 1 1 d . . . . .
C29 C 0.7966(13) 0.2769(16) 0.3947(15) 0.024(2) Uani 0.63(7) 1 d D U P A 1
C28 C 0.6863(8) 0.2360(10) 0.3873(5) 0.024(2) Uani 1 1 d D . . . .
H28A H 0.686825 0.186243 0.353204 0.028 Uiso 0.63(7) 1 calc R U P A 1
H28B H 0.637625 0.288936 0.374073 0.028 Uiso 0.63(7) 1 calc R U P A 1
H28C H 0.693801 0.184753 0.354457 0.028 Uiso 0.37(7) 1 calc R U P A 2
H28D H 0.633984 0.284257 0.371656 0.028 Uiso 0.37(7) 1 calc R U P A 2
C36 C 0.3390(8) 0.0954(7) 0.4198(6) 0.020(2) Uani 1 1 d . . . . .
C17 C 0.4787(9) 0.5768(9) 0.2420(6) 0.023(2) Uani 1 1 d . . . . .
H17 H 0.511009 0.517100 0.229731 0.028 Uiso 1 1 calc R U . . .
C37 C 0.2365(9) 0.0663(8) 0.4114(6) 0.026(2) Uani 1 1 d . . . . .
H37 H 0.181723 0.113377 0.406202 0.031 Uiso 1 1 calc R U . . .
C26 C 0.6948(11) 0.0898(9) 0.4640(6) 0.029(3) Uani 1 1 d . . . . .
H26A H 0.759451 0.079266 0.438075 0.035 Uiso 1 1 calc R U . . .
H26B H 0.714248 0.085971 0.509543 0.035 Uiso 1 1 calc R U . . .
C8 C 0.2975(8) 0.5755(7) 0.4175(6) 0.019(2) Uani 1 1 d . . . . .
C5 C 0.4555(11) 0.4924(9) 0.4942(6) 0.028(3) Uani 1 1 d . . . . .
H5 H 0.507369 0.463225 0.520950 0.033 Uiso 1 1 calc R U . . .
C13 C 0.3245(8) 0.4784(8) 0.2801(6) 0.020(2) Uani 1 1 d . . . . .
C27 C 0.6437(9) 0.1895(8) 0.4485(6) 0.022(2) Uani 1 1 d . . . . .
H27 H 0.651319 0.235373 0.485166 0.027 Uiso 1 1 calc R U . . .
C30 C 0.8850(14) 0.2287(17) 0.3788(13) 0.025(2) Uani 0.63(7) 1 d D U P A 1
H30 H 0.879586 0.163054 0.364624 0.030 Uiso 0.63(7) 1 calc R U P A 1
C33 C 0.9069(18) 0.4199(17) 0.4183(13) 0.026(3) Uani 0.63(7) 1 d D U P A 1
H33 H 0.913561 0.485907 0.431431 0.032 Uiso 0.63(7) 1 calc R U P A 1
C2 C 0.3107(8) 0.4369(8) 0.3403(5) 0.019(2) Uani 1 1 d . . . . .
C4 C 0.4255(8) 0.4467(8) 0.4381(6) 0.022(3) Uani 1 1 d . . . . .
C18 C 0.5310(10) 0.6635(10) 0.2297(6) 0.026(2) Uani 1 1 d . . . . .
H18 H 0.598529 0.662198 0.209523 0.032 Uiso 1 1 calc R U . . .
C6 C 0.4093(10) 0.5815(8) 0.5113(5) 0.026(2) Uani 1 1 d . . . . .
H6 H 0.432313 0.614125 0.548705 0.031 Uiso 1 1 calc R U . . .
C16 C 0.2320(8) 0.2951(9) 0.2895(6) 0.024(2) Uani 1 1 d . . . . .
H16 H 0.198745 0.233086 0.293000 0.029 Uiso 1 1 calc R U . . .
C12 C 0.3793(8) 0.5747(8) 0.2719(5) 0.020(2) Uani 1 1 d . . . . .
C19 C 0.4871(10) 0.7506(9) 0.2461(5) 0.029(3) Uani 1 1 d . . . . .
H19 H 0.523245 0.810067 0.237816 0.035 Uiso 1 1 calc R U . . .
C20 C 0.3844(9) 0.7504(7) 0.2763(5) 0.025(2) Uani 1 1 d . . . . .
H20 H 0.351278 0.810446 0.286940 0.030 Uiso 1 1 calc R U . . .
C40 C 0.3959(11) -0.0748(7) 0.4273(6) 0.029(2) Uani 1 1 d . . . . .
H40 H 0.450330 -0.121924 0.433210 0.035 Uiso 1 1 calc R U . . .
C35 C 0.4200(8) 0.0253(7) 0.4278(6) 0.021(2) Uani 1 1 d . . . . .
C1 C 0.2683(9) 0.3425(8) 0.3446(6) 0.018(2) Uani 1 1 d . . . . .
C3 C 0.3461(9) 0.4874(8) 0.3995(5) 0.019(2) Uani 1 1 d . . . . .
C25 C 0.5232(10) 0.0674(8) 0.4387(5) 0.024(2) Uani 1 1 d . . . . .
C22 C 0.0439(10) 0.7220(10) 0.3210(6) 0.031(3) Uani 1 1 d . . . . .
H22 H -0.012828 0.754496 0.300064 0.038 Uiso 1 1 calc R U . . .
C10 C 0.2274(10) 0.6657(8) 0.3214(6) 0.022(2) Uani 1 1 d . . . . .
C15 C 0.2439(9) 0.3373(10) 0.2303(7) 0.029(3) Uani 1 1 d . . . . .
H15 H 0.220070 0.304315 0.193295 0.035 Uiso 1 1 calc R U . . .
C31 C 0.9883(13) 0.2737(18) 0.3825(15) 0.022(2) Uani 0.63(7) 1 d D U P A 1
H31 H 1.050259 0.238304 0.370946 0.026 Uiso 0.63(7) 1 calc R U P A 1
C23 C 0.0271(10) 0.6799(10) 0.3789(7) 0.033(3) Uani 1 1 d . . . . .
H23 H -0.040724 0.683967 0.398545 0.039 Uiso 1 1 calc R U . . .
C34 C 0.8059(18) 0.3758(16) 0.4149(13) 0.025(2) Uani 0.63(7) 1 d D U P A 1
H34 H 0.744140 0.411869 0.426029 0.030 Uiso 0.63(7) 1 calc R U P A 1
C9 C 0.2097(9) 0.6228(8) 0.3811(6) 0.019(2) Uani 1 1 d . . . . .
C38 C 0.2120(10) -0.0337(9) 0.4104(6) 0.028(3) Uani 1 1 d . . . . .
H38 H 0.140505 -0.054024 0.404411 0.033 Uiso 1 1 calc R U . . .
C11 C 0.3334(9) 0.6630(8) 0.2900(5) 0.020(2) Uani 1 1 d . . . . .
C24 C 0.1103(9) 0.6307(8) 0.4091(5) 0.024(2) Uani 1 1 d . . . . .
H24 H 0.098540 0.602101 0.449596 0.028 Uiso 1 1 calc R U . . .
C39 C 0.2920(10) -0.1034(8) 0.4182(8) 0.032(3) Uani 1 1 d . . . . .
H39 H 0.274625 -0.170819 0.417262 0.039 Uiso 1 1 calc R U . . .
C32 C 0.9958(17) 0.367(2) 0.4025(14) 0.024(2) Uani 0.63(7) 1 d D U P A 1
H32 H 1.063846 0.396479 0.405692 0.029 Uiso 0.63(7) 1 calc R U P A 1
C7 C 0.3310(9) 0.6221(8) 0.4743(6) 0.023(2) Uani 1 1 d . . . . .
H7 H 0.299002 0.681787 0.486858 0.027 Uiso 1 1 calc R U . . .
C21 C 0.1433(11) 0.7177(9) 0.2926(5) 0.030(3) Uani 1 1 d . . . . .
H21 H 0.154948 0.750137 0.253318 0.035 Uiso 1 1 calc R U . . .
C14 C 0.2916(9) 0.4293(9) 0.2255(5) 0.024(2) Uani 1 1 d . . . . .
H14 H 0.301562 0.458371 0.184922 0.028 Uiso 1 1 calc R U . . .
Cl1 Cl 0.7071(4) 0.6054(3) 0.3609(3) 0.0601(12) Uani 1 1 d . . . . .
Cl2 Cl 0.6152(6) 0.7340(6) 0.4566(4) 0.0543(16) Uani 0.605 1 d . U P B 1
Cl3 Cl 0.6312(9) 0.7706(9) 0.4265(6) 0.0543(16) Uani 0.395 1 d . . P B 2
C41 C 0.5937(14) 0.6591(11) 0.3923(7) 0.044(3) Uani 1 1 d . . . . .
H41A H 0.558707 0.697556 0.358429 0.053 Uiso 0.605 1 calc R U P B 1
H41B H 0.543876 0.606767 0.405128 0.053 Uiso 0.605 1 calc R U P B 1
H41C H 0.561753 0.616000 0.424871 0.053 Uiso 0.395 1 calc R U P B 2
H41D H 0.540581 0.670084 0.358329 0.053 Uiso 0.395 1 calc R U P B 2
Cl4 Cl 0.0446(3) 0.4856(3) 0.16915(19) 0.0469(9) Uani 1 1 d . . . C 2
Cl5 Cl -0.1283(5) 0.5078(6) 0.2570(2) 0.084(2) Uani 1 1 d . . . C 2
C42 C 0.0060(15) 0.4831(13) 0.2492(8) 0.045(3) Uani 1 1 d . . . C 2
H42A H 0.021600 0.418018 0.267352 0.054 Uiso 1 1 calc R U . C 2
H42B H 0.047510 0.532057 0.273308 0.054 Uiso 1 1 calc R U . C 2
C29A C 0.7911(19) 0.285(2) 0.396(2) 0.024(2) Uani 0.37(7) 1 d D U P A 2
C30A C 0.884(2) 0.238(3) 0.393(2) 0.025(2) Uani 0.37(7) 1 d D U P A 2
H30A H 0.884173 0.169915 0.386058 0.030 Uiso 0.37(7) 1 calc R U P A 2
C31A C 0.986(2) 0.289(3) 0.401(2) 0.022(2) Uani 0.37(7) 1 d D U P A 2
H31A H 1.051128 0.253735 0.400433 0.026 Uiso 0.37(7) 1 calc R U P A 2
C32A C 0.986(3) 0.386(3) 0.408(2) 0.024(2) Uani 0.37(7) 1 d D U P A 2
H32A H 1.051656 0.420875 0.409623 0.029 Uiso 0.37(7) 1 calc R U P A 2
C33A C 0.892(3) 0.436(3) 0.414(2) 0.026(3) Uani 0.37(7) 1 d D U P A 2
H33A H 0.892640 0.504120 0.421982 0.032 Uiso 0.37(7) 1 calc R U P A 2
C34A C 0.794(3) 0.388(2) 0.407(2) 0.025(2) Uani 0.37(7) 1 d D U P A 2
H34A H 0.729857 0.423353 0.410406 0.030 Uiso 0.37(7) 1 calc R U P A 2


_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
Au1 O1 1.985(7) . ?
Au1 O2 2.039(7) . ?
Au1 N1 2.010(9) . ?
Au1 C36 2.024(10) . ?
O1 C1 1.366(14) . ?
O2 C4 1.353(13) . ?
O3 C26 1.472(15) . ?
O3 C25 1.336(14) . ?
N1 C27 1.462(15) . ?
N1 C25 1.283(15) . ?
C29 C28 1.505(18) . ?
C29 C30 1.34(2) . ?
C29 C34 1.43(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 H28C 0.9900 . ?
C28 H28D 0.9900 . ?
C28 C27 1.532(16) . ?
C28 C29A 1.49(2) . ?
C36 C37 1.361(15) . ?
C36 C35 1.411(14) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(16) . ?
C17 C12 1.401(15) . ?
C37 H37 0.9500 . ?
C37 C38 1.405(16) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.546(16) . ?
C8 C3 1.406(15) . ?
C8 C9 1.493(16) . ?
C8 C7 1.420(17) . ?
C5 H5 0.9500 . ?
C5 C4 1.389(17) . ?
C5 C6 1.400(17) . ?
C13 C2 1.398(16) . ?
C13 C12 1.500(15) . ?
C13 C14 1.395(16) . ?
C27 H27 1.0000 . ?
C30 H30 0.9500 . ?
C30 C31 1.44(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.41(2) . ?
C33 C32 1.37(2) . ?
C2 C1 1.403(15) . ?
C2 C3 1.493(15) . ?
C4 C3 1.403(16) . ?
C18 H18 0.9500 . ?
C18 C19 1.360(18) . ?
C6 H6 0.9500 . ?
C6 C7 1.373(17) . ?
C16 H16 0.9500 . ?
C16 C1 1.405(16) . ?
C16 C15 1.381(18) . ?
C12 C11 1.393(16) . ?
C19 H19 0.9500 . ?
C19 C20 1.439(16) . ?
C20 H20 0.9500 . ?
C20 C11 1.390(15) . ?
C40 H40 0.9500 . ?
C40 C35 1.405(14) . ?
C40 C39 1.378(18) . ?
C35 C25 1.438(15) . ?
C22 H22 0.9500 . ?
C22 C23 1.364(19) . ?
C22 C21 1.387(18) . ?
C10 C9 1.404(16) . ?
C10 C11 1.488(16) . ?
C10 C21 1.413(17) . ?
C15 H15 0.9500 . ?
C15 C14 1.400(18) . ?
C31 H31 0.9500 . ?
C31 C32 1.35(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.398(17) . ?
C34 H34 0.9500 . ?
C9 C24 1.386(15) . ?
C38 H38 0.9500 . ?
C38 C39 1.398(17) . ?
C24 H24 0.9500 . ?
C39 H39 0.9500 . ?
C32 H32 0.9500 . ?
C7 H7 0.9500 . ?
C21 H21 0.9500 . ?
C14 H14 0.9500 . ?
Cl1 C41 1.736(18) . ?
Cl2 C41 1.720(17) . ?
Cl3 C41 1.756(19) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 H41C 0.9900 . ?
C41 H41D 0.9900 . ?
Cl4 C42 1.754(18) . ?
Cl5 C42 1.73(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C29A C30A 1.34(2) . ?
C29A C34A 1.42(2) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.47(2) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.34(3) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.37(3) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.40(2) . ?
C34A H34A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Au1 O2 92.7(3) . . ?
O1 Au1 N1 176.2(4) . . ?
O1 Au1 C36 94.9(4) . . ?
N1 Au1 O2 91.0(3) . . ?
N1 Au1 C36 81.4(4) . . ?
C36 Au1 O2 172.1(4) . . ?
C1 O1 Au1 108.5(6) . . ?
C4 O2 Au1 121.0(6) . . ?
C25 O3 C26 106.0(9) . . ?
C27 N1 Au1 134.2(7) . . ?
C25 N1 Au1 114.1(8) . . ?
C25 N1 C27 111.3(10) . . ?
C30 C29 C28 123.8(16) . . ?
C30 C29 C34 118.5(15) . . ?
C34 C29 C28 117.4(16) . . ?
C29 C28 H28A 109.0 . . ?
C29 C28 H28B 109.0 . . ?
C29 C28 C27 113.0(14) . . ?
H28A C28 H28B 107.8 . . ?
H28C C28 H28D 107.8 . . ?
C27 C28 H28A 109.0 . . ?
C27 C28 H28B 109.0 . . ?
C27 C28 H28C 109.0 . . ?
C27 C28 H28D 109.0 . . ?
C29A C28 H28C 109.0 . . ?
C29A C28 H28D 109.0 . . ?
C29A C28 C27 113(2) . . ?
C37 C36 Au1 128.2(8) . . ?
C37 C36 C35 120.0(9) . . ?
C35 C36 Au1 111.8(7) . . ?
C18 C17 H17 119.1 . . ?
C18 C17 C12 121.8(11) . . ?
C12 C17 H17 119.1 . . ?
C36 C37 H37 120.2 . . ?
C36 C37 C38 119.7(11) . . ?
C38 C37 H37 120.2 . . ?
O3 C26 H26A 110.7 . . ?
O3 C26 H26B 110.7 . . ?
O3 C26 C27 105.0(9) . . ?
H26A C26 H26B 108.8 . . ?
C27 C26 H26A 110.7 . . ?
C27 C26 H26B 110.7 . . ?
C3 C8 C9 123.8(11) . . ?
C3 C8 C7 119.0(11) . . ?
C7 C8 C9 117.2(9) . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(11) . . ?
C6 C5 H5 120.0 . . ?
C2 C13 C12 121.3(10) . . ?
C14 C13 C2 120.9(10) . . ?
C14 C13 C12 117.8(10) . . ?
N1 C27 C28 110.4(9) . . ?
N1 C27 C26 100.4(9) . . ?
N1 C27 H27 110.7 . . ?
C28 C27 C26 113.6(10) . . ?
C28 C27 H27 110.7 . . ?
C26 C27 H27 110.7 . . ?
C29 C30 H30 119.2 . . ?
C29 C30 C31 121.6(16) . . ?
C31 C30 H30 119.2 . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.6(16) . . ?
C13 C2 C1 118.7(10) . . ?
C13 C2 C3 122.0(10) . . ?
C1 C2 C3 119.2(10) . . ?
O2 C4 C5 117.3(11) . . ?
O2 C4 C3 122.3(11) . . ?
C5 C4 C3 120.4(11) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 120.9(11) . . ?
C19 C18 H18 119.5 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.3(11) . . ?
C7 C6 H6 119.8 . . ?
C1 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C1 120.9(11) . . ?
C17 C12 C13 118.7(10) . . ?
C11 C12 C17 118.3(10) . . ?
C11 C12 C13 122.9(9) . . ?
C18 C19 H19 120.8 . . ?
C18 C19 C20 118.3(10) . . ?
C20 C19 H19 120.8 . . ?
C19 C20 H20 119.7 . . ?
C11 C20 C19 120.5(10) . . ?
C11 C20 H20 119.7 . . ?
C35 C40 H40 120.5 . . ?
C39 C40 H40 120.5 . . ?
C39 C40 C35 119.0(11) . . ?
C36 C35 C25 113.4(9) . . ?
C40 C35 C36 120.5(10) . . ?
C40 C35 C25 126.0(11) . . ?
O1 C1 C2 121.2(10) . . ?
O1 C1 C16 118.9(10) . . ?
C2 C1 C16 119.9(11) . . ?
C8 C3 C2 119.6(10) . . ?
C4 C3 C8 119.7(11) . . ?
C4 C3 C2 120.7(10) . . ?
O3 C25 C35 125.3(10) . . ?
N1 C25 O3 115.5(11) . . ?
N1 C25 C35 119.2(10) . . ?
C23 C22 H22 119.8 . . ?
C23 C22 C21 120.4(11) . . ?
C21 C22 H22 119.8 . . ?
C9 C10 C11 121.9(11) . . ?
C9 C10 C21 118.4(11) . . ?
C21 C10 C11 119.5(11) . . ?
C16 C15 H15 120.3 . . ?
C16 C15 C14 119.4(11) . . ?
C14 C15 H15 120.3 . . ?
C30 C31 H31 120.5 . . ?
C32 C31 C30 119.1(16) . . ?
C32 C31 H31 120.5 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.6(12) . . ?
C24 C23 H23 120.2 . . ?
C29 C34 H34 120.1 . . ?
C33 C34 C29 119.8(16) . . ?
C33 C34 H34 120.1 . . ?
C10 C9 C8 121.6(10) . . ?
C24 C9 C8 118.8(10) . . ?
C24 C9 C10 119.4(11) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.5(11) . . ?
C39 C38 H38 119.7 . . ?
C12 C11 C10 120.9(10) . . ?
C20 C11 C12 120.1(10) . . ?
C20 C11 C10 118.9(10) . . ?
C23 C24 H24 119.4 . . ?
C9 C24 C23 121.3(11) . . ?
C9 C24 H24 119.4 . . ?
C40 C39 C38 120.3(10) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C33 C32 H32 119.3 . . ?
C31 C32 C33 121.3(17) . . ?
C31 C32 H32 119.3 . . ?
C8 C7 H7 119.7 . . ?
C6 C7 C8 120.6(10) . . ?
C6 C7 H7 119.7 . . ?
C22 C21 C10 120.8(11) . . ?
C22 C21 H21 119.6 . . ?
C10 C21 H21 119.6 . . ?
C13 C14 C15 120.1(11) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
Cl1 C41 Cl3 107.7(10) . . ?
Cl1 C41 H41A 108.5 . . ?
Cl1 C41 H41B 108.5 . . ?
Cl1 C41 H41C 110.2 . . ?
Cl1 C41 H41D 110.2 . . ?
Cl2 C41 Cl1 115.1(11) . . ?
Cl2 C41 H41A 108.5 . . ?
Cl2 C41 H41B 108.5 . . ?
Cl3 C41 H41C 110.2 . . ?
Cl3 C41 H41D 110.2 . . ?
H41A C41 H41B 107.5 . . ?
H41C C41 H41D 108.5 . . ?
Cl4 C42 H42A 109.4 . . ?
Cl4 C42 H42B 109.4 . . ?
Cl5 C42 Cl4 111.0(10) . . ?
Cl5 C42 H42A 109.4 . . ?
Cl5 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C30A C29A C28 123(2) . . ?
C30A C29A C34A 117(2) . . ?
C34A C29A C28 120(2) . . ?
C29A C30A H30A 119.0 . . ?
C29A C30A C31A 122(2) . . ?
C31A C30A H30A 119.0 . . ?
C30A C31A H31A 120.5 . . ?
C32A C31A C30A 119(2) . . ?
C32A C31A H31A 120.5 . . ?
C31A C32A H32A 119.9 . . ?
C31A C32A C33A 120(2) . . ?
C33A C32A H32A 119.9 . . ?
C32A C33A H33A 119.6 . . ?
C32A C33A C34A 121(2) . . ?
C34A C33A H33A 119.6 . . ?
C29A C34A H34A 119.7 . . ?
C33A C34A C29A 121(2) . . ?
C33A C34A H34A 119.7 . . ?

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
Au1 O1 C1 C2 -84.2(11) . . . . ?
Au1 O1 C1 C16 97.2(10) . . . . ?
Au1 O2 C4 C5 113.1(10) . . . . ?
Au1 O2 C4 C3 -67.4(13) . . . . ?
Au1 N1 C27 C28 -62.0(13) . . . . ?
Au1 N1 C27 C26 177.9(9) . . . . ?
Au1 N1 C25 O3 177.5(8) . . . . ?
Au1 N1 C25 C35 -3.4(14) . . . . ?
Au1 C36 C37 C38 178.9(10) . . . . ?
Au1 C36 C35 C40 -179.5(10) . . . . ?
Au1 C36 C35 C25 2.9(14) . . . . ?
O2 C4 C3 C8 -179.0(10) . . . . ?
O2 C4 C3 C2 2.6(16) . . . . ?
O3 C26 C27 N1 12.5(12) . . . . ?
O3 C26 C27 C28 -105.4(11) . . . . ?
C29 C28 C27 N1 174.0(13) . . . . ?
C29 C28 C27 C26 -74.1(15) . . . . ?
C29 C30 C31 C32 0(3) . . . . ?
C28 C29 C30 C31 175(2) . . . . ?
C28 C29 C34 C33 -176(2) . . . . ?
C28 C29A C30A C31A 179(3) . . . . ?
C28 C29A C34A C33A -178(4) . . . . ?
C36 C37 C38 C39 0(2) . . . . ?
C36 C35 C25 O3 179.3(11) . . . . ?
C36 C35 C25 N1 0.3(17) . . . . ?
C17 C18 C19 C20 -0.3(18) . . . . ?
C17 C12 C11 C20 2.2(16) . . . . ?
C17 C12 C11 C10 179.3(11) . . . . ?
C37 C36 C35 C40 -0.1(19) . . . . ?
C37 C36 C35 C25 -177.6(12) . . . . ?
C37 C38 C39 C40 0(2) . . . . ?
C26 O3 C25 N1 5.1(14) . . . . ?
C26 O3 C25 C35 -174.0(12) . . . . ?
C8 C9 C24 C23 175.8(11) . . . . ?
C5 C4 C3 C8 0.6(16) . . . . ?
C5 C4 C3 C2 -177.9(11) . . . . ?
C5 C6 C7 C8 -1.5(18) . . . . ?
C13 C2 C1 O1 175.8(10) . . . . ?
C13 C2 C1 C16 -5.6(16) . . . . ?
C13 C2 C3 C8 64.9(14) . . . . ?
C13 C2 C3 C4 -116.6(12) . . . . ?
C13 C12 C11 C20 -174.6(11) . . . . ?
C13 C12 C11 C10 2.6(17) . . . . ?
C27 N1 C25 O3 3.9(15) . . . . ?
C27 N1 C25 C35 -177.0(11) . . . . ?
C27 C28 C29A C30A 85(4) . . . . ?
C27 C28 C29A C34A -96(3) . . . . ?
C30 C29 C28 C27 96(3) . . . . ?
C30 C29 C34 C33 -1(2) . . . . ?
C30 C31 C32 C33 -1(3) . . . . ?
C2 C13 C12 C17 111.7(12) . . . . ?
C2 C13 C12 C11 -71.5(15) . . . . ?
C2 C13 C14 C15 0.1(17) . . . . ?
C4 C5 C6 C7 2.9(19) . . . . ?
C18 C17 C12 C13 176.4(11) . . . . ?
C18 C17 C12 C11 -0.5(17) . . . . ?
C18 C19 C20 C11 2.0(17) . . . . ?
C6 C5 C4 O2 177.2(11) . . . . ?
C6 C5 C4 C3 -2.4(18) . . . . ?
C16 C15 C14 C13 -1.3(17) . . . . ?
C12 C17 C18 C19 -0.4(19) . . . . ?
C12 C13 C2 C1 -173.9(10) . . . . ?
C12 C13 C2 C3 2.1(16) . . . . ?
C12 C13 C14 C15 177.4(10) . . . . ?
C19 C20 C11 C12 -2.9(17) . . . . ?
C19 C20 C11 C10 179.9(10) . . . . ?
C40 C35 C25 O3 2(2) . . . . ?
C40 C35 C25 N1 -177.2(12) . . . . ?
C35 C36 C37 C38 -0.4(19) . . . . ?
C35 C40 C39 C38 -1(2) . . . . ?
C1 C2 C3 C8 -119.1(11) . . . . ?
C1 C2 C3 C4 59.4(14) . . . . ?
C1 C16 C15 C14 -0.9(18) . . . . ?
C3 C8 C9 C10 -70.0(15) . . . . ?
C3 C8 C9 C24 114.8(12) . . . . ?
C3 C8 C7 C6 -0.3(16) . . . . ?
C3 C2 C1 O1 -0.3(16) . . . . ?
C3 C2 C1 C16 178.3(10) . . . . ?
C25 O3 C26 C27 -11.1(13) . . . . ?
C25 N1 C27 C28 109.9(11) . . . . ?
C25 N1 C27 C26 -10.3(12) . . . . ?
C22 C23 C24 C9 -0.7(19) . . . . ?
C10 C9 C24 C23 0.5(17) . . . . ?
C15 C16 C1 O1 -177.0(10) . . . . ?
C15 C16 C1 C2 4.4(17) . . . . ?
C23 C22 C21 C10 3(2) . . . . ?
C34 C29 C28 C27 -90(2) . . . . ?
C34 C29 C30 C31 1(3) . . . . ?
C34 C33 C32 C31 1(3) . . . . ?
C9 C8 C3 C2 0.8(16) . . . . ?
C9 C8 C3 C4 -177.7(10) . . . . ?
C9 C8 C7 C6 178.2(11) . . . . ?
C9 C10 C11 C12 63.5(16) . . . . ?
C9 C10 C11 C20 -119.4(13) . . . . ?
C9 C10 C21 C22 -3.3(18) . . . . ?
C11 C10 C9 C8 2.4(17) . . . . ?
C11 C10 C9 C24 177.7(10) . . . . ?
C11 C10 C21 C22 -179.6(12) . . . . ?
C39 C40 C35 C36 1(2) . . . . ?
C39 C40 C35 C25 177.9(13) . . . . ?
C32 C33 C34 C29 0(2) . . . . ?
C7 C8 C3 C2 179.2(10) . . . . ?
C7 C8 C3 C4 0.8(15) . . . . ?
C7 C8 C9 C10 111.5(13) . . . . ?
C7 C8 C9 C24 -63.7(14) . . . . ?
C21 C22 C23 C24 -1(2) . . . . ?
C21 C10 C9 C8 -173.7(11) . . . . ?
C21 C10 C9 C24 1.5(17) . . . . ?
C21 C10 C11 C12 -120.4(13) . . . . ?
C21 C10 C11 C20 56.7(16) . . . . ?
C14 C13 C2 C1 3.4(16) . . . . ?
C14 C13 C2 C3 179.4(10) . . . . ?
C14 C13 C12 C17 -65.6(14) . . . . ?
C14 C13 C12 C11 111.1(12) . . . . ?
C29A C28 C27 N1 168.3(16) . . . . ?
C29A C28 C27 C26 -79.8(19) . . . . ?
C29A C30A C31A C32A -3(5) . . . . ?
C30A C29A C34A C33A 1(3) . . . . ?
C30A C31A C32A C33A 5(5) . . . . ?
C31A C32A C33A C34A -4(5) . . . . ?
C32A C33A C34A C29A 1(3) . . . . ?
C34A C29A C30A C31A 0(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cxy1814_0m
_database_code_depnum_ccdc_archive 'CCDC 2126368'
loop_
_audit_author_name
_audit_author_address
'Jian-Fang CUI'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2021-12-04 deposited with the CCDC.	2022-03-24 downloaded from the CCDC.
;
_audit_creation_date             2021-10-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H28 Au N O3, 2(C H4 O)'
_chemical_formula_sum            'C42 H36 Au N O5'
_chemical_formula_weight         831.68
_chemical_absolute_configuration ad
_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'
Au Au -2.0133 8.8022 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   9.9266(7)
_cell_length_b                   13.1669(9)
_cell_length_c                   27.3976(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3580.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.423
_shelx_estimated_absorpt_T_min   0.350
_exptl_absorpt_coefficient_mu    4.154
_exptl_absorpt_correction_T_max  0.0468
_exptl_absorpt_correction_T_min  0.0193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1083 before and 0.0667 after correction.
The Ratio of minimum to maximum transmission is 0.4124.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0994
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            84689
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.553
_diffrn_reflns_theta_min         2.534
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker PHOTON 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.788
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                7593
_reflns_number_total             8230
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.530
_refine_diff_density_min         -3.120
_refine_diff_density_rms         0.167
_refine_ls_abs_structure_details 
;
 Flack x determined using 2909 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(4)
_refine_ls_extinction_coef       0.0012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.260
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8230
_refine_ls_number_restraints     221
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0512
_refine_ls_restrained_S_all      1.243
_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)+(0.0432P)²+18.0763P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1231
_refine_special_details          ?
_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, All O(H) groups
2. Restrained distances
 C27-C28 \\sim C27-C28A
 with sigma of 0.02
 C33-C29 \\sim C33A-C29A
 with sigma of 0.04
 C28-C29 \\sim C28A-C29A
 with sigma of 0.02
 C31-C33 \\sim C31A-C33A
 with sigma of 0.04
 C30-C31 \\sim C30A-C31A
 with sigma of 0.02
 C30-C29 \\sim C30A-C29A
 with sigma of 0.02
 C34-C32 \\sim C34A-C32A
 with sigma of 0.04
 C31-C32 \\sim C31A-C32A
 with sigma of 0.02
 C33-C34 \\sim C33A-C34A
 with sigma of 0.02
 C33-C32 \\sim C33A-C32A
 with sigma of 0.02
 C34-C29 \\sim C34A-C29A
 with sigma of 0.02
 C31-C29 \\sim C31A-C29A
 with sigma of 0.04
 C27-C29 \\sim C27-C29A
 with sigma of 0.04
 C28-C30 \\sim C28A-C30A
 with sigma of 0.04
 C28-C34 \\sim C28A-C34A
 with sigma of 0.04
 C30-C34 \\sim C30A-C34A
 with sigma of 0.04
 C30-C32 \\sim C30A-C32A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C28 \\sim C30 \\sim C31 \\sim C33 \\sim C34 \\sim C29 \\sim C32 \\sim C28A
\\sim C29A \\sim C34A \\sim C33A \\sim C32A \\sim C31A \\sim C30A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C31A) = Uanis(C31)
Uanis(C29A) = Uanis(C29)
Uanis(C33A) = Uanis(C33)
Uanis(C28A) = Uanis(C28)
Uanis(C34A) = Uanis(C34)
Uanis(C32A) = Uanis(C32)
Uanis(C30) = Uanis(C30A)
4. Others
 Sof(H27A)=Sof(C28A)=Sof(H28C)=Sof(H28D)=Sof(C29A)=Sof(C34A)=Sof(H34A)=
 Sof(C33A)=Sof(H33A)=Sof(C32A)=Sof(H32A)=Sof(C31A)=Sof(H31A)=Sof(C30A)=
 Sof(H30A)=1-FVAR(1)
 Sof(H27)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=
 Sof(C33)=Sof(H33)=Sof(C34)=Sof(H34)=Sof(C29)=Sof(C32)=Sof(H32)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C27(H27), C27(H27A)
5.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C26(H26A,H26B), C28A(H28C,H28D)
5.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C6(H6), C16(H16), C38(H38), C30(H30), C24(H24), C14(H14),
 C15(H15), C21(H21), C31(H31), C19(H19), C20(H20), C37(H37), C23(H23), C39(H39),
  C33(H33), C34(H34), C40(H40), C18(H18), C17(H17), C32(H32), C22(H22),
 C34A(H34A), C33A(H33A), C32A(H32A), C31A(H31A), C30A(H30A)
5.d Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C42(H42A,H42B,H42C)
5.e Idealised tetrahedral OH refined as rotating group:
 O4(H4), O5(H5A)
;
_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
Au1 Au 0.62048(5) 0.28371(3) 0.35570(2) 0.02548(14) Uani 1 1 d . . . . .
O1 O 0.5437(10) 0.3272(7) 0.4185(3) 0.029(2) Uani 1 1 d . . . . .
O2 O 0.4929(8) 0.3765(6) 0.3169(3) 0.0239(18) Uani 1 1 d . . . . .
O3 O 0.8635(12) 0.1249(7) 0.2660(3) 0.040(3) Uani 1 1 d . . . . .
N1 N 0.7149(10) 0.2302(8) 0.2964(3) 0.026(2) Uani 1 1 d . . . . .
C5 C 0.5457(12) 0.5531(10) 0.3140(4) 0.028(3) Uani 1 1 d . . . . .
H5 H 0.597826 0.542302 0.285424 0.034 Uiso 1 1 calc R U . . .
C7 C 0.4587(11) 0.6675(9) 0.3746(4) 0.020(2) Uani 1 1 d . . . . .
H7 H 0.452733 0.733912 0.387897 0.024 Uiso 1 1 calc R U . . .
C6 C 0.5356(12) 0.6494(10) 0.3332(4) 0.027(3) Uani 1 1 d . . . . .
H6 H 0.581783 0.704056 0.317935 0.032 Uiso 1 1 calc R U . . .
C3 C 0.3990(11) 0.4890(8) 0.3773(4) 0.019(2) Uani 1 1 d . . . . .
C16 C 0.341(2) 0.2364(10) 0.4413(4) 0.050(5) Uani 1 1 d . . . . .
H16 H 0.392612 0.182513 0.454655 0.060 Uiso 1 1 calc R U . . .
C27 C 0.6987(13) 0.2485(9) 0.2437(4) 0.026(3) Uani 1 1 d D . . . .
H27 H 0.602428 0.237332 0.234371 0.032 Uiso 0.55(2) 1 calc R U P A 1
H27A H 0.602374 0.239256 0.233968 0.032 Uiso 0.45(2) 1 calc R U P A 2
C4 C 0.4810(12) 0.4718(9) 0.3359(4) 0.021(2) Uani 1 1 d . . . . .
C8 C 0.3901(12) 0.5864(8) 0.3964(4) 0.019(2) Uani 1 1 d . . . . .
C28 C 0.740(4) 0.3566(19) 0.2304(11) 0.030(2) Uani 0.55(2) 1 d D U P A 1
H28A H 0.709163 0.403055 0.256605 0.036 Uiso 0.55(2) 1 calc R U P A 1
H28B H 0.839154 0.360339 0.228940 0.036 Uiso 0.55(2) 1 calc R U P A 1
C38 C 0.8532(15) 0.1016(11) 0.4534(5) 0.036(3) Uani 1 1 d . . . . .
H38 H 0.856988 0.086410 0.487295 0.044 Uiso 1 1 calc R U . . .
C30 C 0.542(3) 0.416(2) 0.1807(9) 0.033(3) Uani 0.55(2) 1 d D U P A 1
H30 H 0.483375 0.403031 0.207473 0.040 Uiso 0.55(2) 1 calc R U P A 1
C1 C 0.4065(15) 0.3212(9) 0.4193(4) 0.032(3) Uani 1 1 d . . . . .
C2 C 0.3279(13) 0.4012(9) 0.4002(4) 0.025(3) Uani 1 1 d . . . . .
C24 C 0.3844(15) 0.6437(9) 0.4827(4) 0.031(2) Uani 1 1 d . . . . .
H24 H 0.479904 0.647497 0.481620 0.037 Uiso 1 1 calc R U . . .
C12 C 0.0989(12) 0.4725(10) 0.3818(4) 0.029(3) Uani 1 1 d . . . . .
C14 C 0.1277(18) 0.3082(9) 0.4239(4) 0.038(3) Uani 1 1 d . . . . .
H14 H 0.032247 0.303573 0.424978 0.046 Uiso 1 1 calc R U . . .
C15 C 0.2028(17) 0.2324(10) 0.4431(5) 0.042(4) Uani 1 1 d . . . . .
H15 H 0.159651 0.175949 0.457938 0.050 Uiso 1 1 calc R U . . .
C21 C 0.1064(15) 0.6326(9) 0.4868(5) 0.032(3) Uani 1 1 d . . . . .
H21 H 0.010931 0.629084 0.488200 0.038 Uiso 1 1 calc R U . . .
C25 C 0.8061(13) 0.1651(10) 0.3046(5) 0.028(3) Uani 1 1 d . . . . .
C35 C 0.8380(12) 0.1396(9) 0.3552(5) 0.033(3) Uani 1 1 d . . . . .
C36 C 0.7490(14) 0.1869(9) 0.3880(5) 0.028(3) Uani 1 1 d . . . . .
C31 C 0.493(3) 0.4592(18) 0.1369(10) 0.035(3) Uani 0.55(2) 1 d D U P A 1
H31 H 0.403008 0.484230 0.135715 0.042 Uiso 0.55(2) 1 calc R U P A 1
C13 C 0.1887(13) 0.3943(10) 0.4024(4) 0.028(3) Uani 1 1 d . . . . .
C19 C -0.0842(13) 0.6128(14) 0.3429(5) 0.045(4) Uani 1 1 d . . . . .
H19 H -0.145930 0.660735 0.329817 0.054 Uiso 1 1 calc R U . . .
C20 C -0.0027(12) 0.6381(13) 0.3817(5) 0.036(3) Uani 1 1 d . . . . .
H20 H -0.011256 0.703808 0.395618 0.043 Uiso 1 1 calc R U . . .
C26 C 0.7864(14) 0.1608(11) 0.2228(5) 0.034(3) Uani 1 1 d . . . . .
H26A H 0.729303 0.105835 0.209359 0.041 Uiso 1 1 calc R U . . .
H26B H 0.847514 0.185754 0.196945 0.041 Uiso 1 1 calc R U . . .
C11 C 0.0913(11) 0.5718(10) 0.4012(4) 0.026(3) Uani 1 1 d . . . . .
C37 C 0.7614(15) 0.1680(10) 0.4368(5) 0.034(3) Uani 1 1 d . . . . .
H37 H 0.704433 0.202234 0.459212 0.041 Uiso 1 1 calc R U . . .
C23 C 0.3153(16) 0.6715(10) 0.5250(5) 0.037(3) Uani 1 1 d . . . . .
H23 H 0.364355 0.694112 0.552743 0.045 Uiso 1 1 calc R U . . .
C39 C 0.9434(17) 0.0545(12) 0.4212(6) 0.048(4) Uani 1 1 d . . . . .
H39 H 1.010264 0.009207 0.433140 0.057 Uiso 1 1 calc R U . . .
C33 C 0.709(3) 0.434(2) 0.0963(9) 0.035(3) Uani 0.55(2) 1 d D U P A 1
H33 H 0.762771 0.436625 0.067710 0.042 Uiso 0.55(2) 1 calc R U P A 1
C34 C 0.760(3) 0.3992(19) 0.1409(9) 0.033(3) Uani 0.55(2) 1 d D U P A 1
H34 H 0.851909 0.379364 0.142295 0.040 Uiso 0.55(2) 1 calc R U P A 1
C40 C 0.9333(16) 0.0752(12) 0.3709(5) 0.046(4) Uani 1 1 d . . . . .
H40 H 0.993269 0.044020 0.348447 0.055 Uiso 1 1 calc R U . . .
C18 C -0.0746(16) 0.5151(17) 0.3230(6) 0.059(5) Uani 1 1 d . . . . .
H18 H -0.130302 0.495443 0.296411 0.071 Uiso 1 1 calc R U . . .
C10 C 0.1727(12) 0.6033(9) 0.4443(4) 0.022(2) Uani 1 1 d . . . . .
C29 C 0.683(3) 0.392(2) 0.1831(9) 0.031(2) Uani 0.55(2) 1 d D U P A 1
C17 C 0.0157(14) 0.4490(12) 0.3422(5) 0.040(4) Uani 1 1 d . . . . .
H17 H 0.022660 0.383355 0.328102 0.048 Uiso 1 1 calc R U . . .
C9 C 0.3117(12) 0.6100(8) 0.4418(4) 0.020(2) Uani 1 1 d . . . . .
C32 C 0.572(3) 0.466(2) 0.0961(10) 0.037(3) Uani 0.55(2) 1 d D U P A 1
H32 H 0.535030 0.491931 0.066806 0.044 Uiso 0.55(2) 1 calc R U P A 1
C22 C 0.1772(17) 0.6667(12) 0.5270(5) 0.042(4) Uani 1 1 d . . . . .
H22 H 0.130743 0.686629 0.555773 0.050 Uiso 1 1 calc R U . . .
O4 O 0.6528(10) 0.4749(7) 0.4812(3) 0.039(2) Uani 1 1 d . . . . .
H4 H 0.600048 0.437977 0.465085 0.058 Uiso 1 1 calc R U . . .
C41 C 0.7362(15) 0.5276(13) 0.4496(6) 0.047(4) Uani 1 1 d . . . . .
H41A H 0.732477 0.600294 0.457187 0.070 Uiso 1 1 calc R U . . .
H41B H 0.706168 0.516655 0.415892 0.070 Uiso 1 1 calc R U . . .
H41C H 0.828948 0.503269 0.453195 0.070 Uiso 1 1 calc R U . . .
O5 O 0.3027(16) 0.2625(12) 0.2728(5) 0.079(5) Uani 1 1 d . . . . .
H5A H 0.351358 0.301929 0.289251 0.119 Uiso 1 1 calc R U . . .
C42 C 0.271(3) 0.1775(18) 0.3008(8) 0.089(8) Uani 1 1 d . . . . .
H42A H 0.193360 0.142402 0.286249 0.133 Uiso 1 1 calc R U . . .
H42B H 0.247649 0.198948 0.334067 0.133 Uiso 1 1 calc R U . . .
H42C H 0.348029 0.131453 0.301864 0.133 Uiso 1 1 calc R U . . .
C28A C 0.747(5) 0.355(2) 0.2299(12) 0.030(2) Uani 0.45(2) 1 d D U P A 2
H28C H 0.707845 0.404041 0.253048 0.036 Uiso 0.45(2) 1 calc R U P A 2
H28D H 0.846195 0.357142 0.233566 0.036 Uiso 0.45(2) 1 calc R U P A 2
C29A C 0.712(3) 0.386(3) 0.1793(10) 0.031(2) Uani 0.45(2) 1 d D U P A 2
C34A C 0.796(3) 0.369(2) 0.1394(10) 0.033(3) Uani 0.45(2) 1 d D U P A 2
H34A H 0.880022 0.337150 0.144651 0.040 Uiso 0.45(2) 1 calc R U P A 2
C33A C 0.760(3) 0.398(3) 0.0921(10) 0.035(3) Uani 0.45(2) 1 d D U P A 2
H33A H 0.818633 0.385014 0.065339 0.042 Uiso 0.45(2) 1 calc R U P A 2
C32A C 0.635(4) 0.447(2) 0.0852(10) 0.037(3) Uani 0.45(2) 1 d D U P A 2
H32A H 0.610816 0.469211 0.053408 0.044 Uiso 0.45(2) 1 calc R U P A 2
C31A C 0.548(4) 0.463(2) 0.1233(11) 0.035(3) Uani 0.45(2) 1 d D U P A 2
H31A H 0.462875 0.492879 0.117216 0.042 Uiso 0.45(2) 1 calc R U P A 2
C30A C 0.583(3) 0.434(2) 0.1715(10) 0.033(3) Uani 0.45(2) 1 d D U P A 2
H30A H 0.523413 0.446765 0.197973 0.040 Uiso 0.45(2) 1 calc R U P A 2


_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
Au1 O1 1.968(8) . ?
Au1 O2 2.055(8) . ?
Au1 N1 2.004(9) . ?
Au1 C36 2.009(11) . ?
O1 C1 1.365(18) . ?
O2 C4 1.364(14) . ?
O3 C25 1.312(15) . ?
O3 C26 1.485(15) . ?
N1 C27 1.471(14) . ?
N1 C25 1.267(15) . ?
C5 H5 0.9500 . ?
C5 C6 1.375(18) . ?
C5 C4 1.384(17) . ?
C7 H7 0.9500 . ?
C7 C6 1.387(16) . ?
C7 C8 1.401(15) . ?
C6 H6 0.9500 . ?
C3 C4 1.414(15) . ?
C3 C8 1.388(15) . ?
C3 C2 1.493(16) . ?
C16 H16 0.9500 . ?
C16 C1 1.426(19) . ?
C16 C15 1.37(2) . ?
C27 H27 1.0000 . ?
C27 H27A 1.0000 . ?
C27 C28 1.52(2) . ?
C27 C26 1.555(17) . ?
C27 C28A 1.52(2) . ?
C8 C9 1.501(15) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.49(2) . ?
C38 H38 0.9500 . ?
C38 C37 1.342(18) . ?
C38 C39 1.40(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.41(3) . ?
C30 C29 1.44(3) . ?
C1 C2 1.412(17) . ?
C2 C13 1.386(18) . ?
C24 H24 0.9500 . ?
C24 C23 1.395(18) . ?
C24 C9 1.405(17) . ?
C12 C13 1.474(19) . ?
C12 C11 1.414(18) . ?
C12 C17 1.397(17) . ?
C14 H14 0.9500 . ?
C14 C15 1.35(2) . ?
C14 C13 1.414(16) . ?
C15 H15 0.9500 . ?
C21 H21 0.9500 . ?
C21 C10 1.392(15) . ?
C21 C22 1.38(2) . ?
C25 C35 1.461(18) . ?
C35 C36 1.406(18) . ?
C35 C40 1.342(17) . ?
C36 C37 1.364(17) . ?
C31 H31 0.9500 . ?
C31 C32 1.37(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.377(19) . ?
C19 C18 1.40(3) . ?
C20 H20 0.9500 . ?
C20 C11 1.385(18) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C11 C10 1.490(16) . ?
C37 H37 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.37(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.41(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.40(3) . ?
C33 C32 1.41(4) . ?
C34 H34 0.9500 . ?
C34 C29 1.39(2) . ?
C40 H40 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.36(3) . ?
C10 C9 1.384(16) . ?
C17 H17 0.9500 . ?
C32 H32 0.9500 . ?
C22 H22 0.9500 . ?
O4 H4 0.8400 . ?
O4 C41 1.386(16) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
O5 H5A 0.8400 . ?
O5 C42 1.39(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C28A C29A 1.49(2) . ?
C29A C34A 1.39(3) . ?
C29A C30A 1.44(3) . ?
C34A H34A 0.9500 . ?
C34A C33A 1.40(3) . ?
C33A H33A 0.9500 . ?
C33A C32A 1.41(4) . ?
C32A H32A 0.9500 . ?
C32A C31A 1.37(4) . ?
C31A H31A 0.9500 . ?
C31A C30A 1.42(3) . ?
C30A H30A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Au1 O2 92.3(3) . . ?
O1 Au1 N1 173.2(4) . . ?
O1 Au1 C36 92.6(4) . . ?
N1 Au1 O2 94.5(3) . . ?
N1 Au1 C36 80.7(5) . . ?
C36 Au1 O2 175.0(4) . . ?
C1 O1 Au1 112.5(7) . . ?
C4 O2 Au1 113.8(7) . . ?
C25 O3 C26 106.8(10) . . ?
C27 N1 Au1 133.3(8) . . ?
C25 N1 Au1 115.3(8) . . ?
C25 N1 C27 111.3(10) . . ?
C6 C5 H5 119.5 . . ?
C6 C5 C4 120.9(11) . . ?
C4 C5 H5 119.5 . . ?
C6 C7 H7 120.5 . . ?
C6 C7 C8 119.1(11) . . ?
C8 C7 H7 120.5 . . ?
C5 C6 C7 120.7(12) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C4 C3 C2 119.0(10) . . ?
C8 C3 C4 119.2(10) . . ?
C8 C3 C2 121.8(10) . . ?
C1 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C1 120.1(14) . . ?
N1 C27 H27 109.3 . . ?
N1 C27 H27A 110.3 . . ?
N1 C27 C28 111.0(13) . . ?
N1 C27 C26 100.2(9) . . ?
N1 C27 C28A 111.1(15) . . ?
C28 C27 H27 109.3 . . ?
C28 C27 C26 117(2) . . ?
C26 C27 H27 109.3 . . ?
C26 C27 H27A 110.3 . . ?
C28A C27 H27A 110.3 . . ?
C28A C27 C26 114(2) . . ?
O2 C4 C5 120.5(10) . . ?
O2 C4 C3 120.2(10) . . ?
C5 C4 C3 119.3(10) . . ?
C7 C8 C9 116.7(10) . . ?
C3 C8 C7 120.8(10) . . ?
C3 C8 C9 122.5(10) . . ?
C27 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C29 C28 C27 113.7(19) . . ?
C29 C28 H28A 108.8 . . ?
C29 C28 H28B 108.8 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.5(12) . . ?
C39 C38 H38 119.8 . . ?
C31 C30 H30 121.3 . . ?
C31 C30 C29 117(2) . . ?
C29 C30 H30 121.3 . . ?
O1 C1 C16 120.6(13) . . ?
O1 C1 C2 120.1(11) . . ?
C2 C1 C16 119.2(14) . . ?
C1 C2 C3 118.2(11) . . ?
C13 C2 C3 122.7(11) . . ?
C13 C2 C1 119.1(12) . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C9 119.5(13) . . ?
C9 C24 H24 120.2 . . ?
C11 C12 C13 122.3(11) . . ?
C17 C12 C13 120.0(12) . . ?
C17 C12 C11 117.7(13) . . ?
C15 C14 H14 119.4 . . ?
C15 C14 C13 121.2(15) . . ?
C13 C14 H14 119.4 . . ?
C16 C15 H15 119.7 . . ?
C14 C15 C16 120.6(13) . . ?
C14 C15 H15 119.7 . . ?
C10 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C22 C21 C10 121.1(13) . . ?
O3 C25 C35 125.4(11) . . ?
N1 C25 O3 116.1(11) . . ?
N1 C25 C35 118.6(11) . . ?
C36 C35 C25 111.7(10) . . ?
C40 C35 C25 127.0(12) . . ?
C40 C35 C36 121.1(13) . . ?
C35 C36 Au1 113.4(9) . . ?
C37 C36 Au1 127.2(10) . . ?
C37 C36 C35 119.2(11) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121(2) . . ?
C32 C31 H31 119.4 . . ?
C2 C13 C12 122.7(11) . . ?
C2 C13 C14 119.8(13) . . ?
C14 C13 C12 117.4(12) . . ?
C20 C19 H19 120.6 . . ?
C20 C19 C18 118.9(15) . . ?
C18 C19 H19 120.6 . . ?
C19 C20 H20 118.6 . . ?
C19 C20 C11 122.8(15) . . ?
C11 C20 H20 118.6 . . ?
O3 C26 C27 103.4(9) . . ?
O3 C26 H26A 111.1 . . ?
O3 C26 H26B 111.1 . . ?
C27 C26 H26A 111.1 . . ?
C27 C26 H26B 111.1 . . ?
H26A C26 H26B 109.0 . . ?
C12 C11 C10 121.7(11) . . ?
C20 C11 C12 118.2(12) . . ?
C20 C11 C10 119.8(12) . . ?
C38 C37 C36 120.9(13) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C24 C23 H23 119.6 . . ?
C22 C23 C24 120.8(13) . . ?
C22 C23 H23 119.6 . . ?
C38 C39 H39 120.5 . . ?
C38 C39 C40 119.0(13) . . ?
C40 C39 H39 120.5 . . ?
C34 C33 H33 121.7 . . ?
C34 C33 C32 117(2) . . ?
C32 C33 H33 121.7 . . ?
C33 C34 H34 118.3 . . ?
C29 C34 C33 123(2) . . ?
C29 C34 H34 118.3 . . ?
C35 C40 C39 119.2(14) . . ?
C35 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
C19 C18 H18 120.6 . . ?
C17 C18 C19 118.9(14) . . ?
C17 C18 H18 120.6 . . ?
C21 C10 C11 119.0(11) . . ?
C9 C10 C21 119.6(12) . . ?
C9 C10 C11 121.3(10) . . ?
C30 C29 C28 118(2) . . ?
C34 C29 C28 123(2) . . ?
C34 C29 C30 118.8(19) . . ?
C12 C17 H17 118.3 . . ?
C18 C17 C12 123.4(15) . . ?
C18 C17 H17 118.3 . . ?
C24 C9 C8 117.4(11) . . ?
C10 C9 C8 123.0(10) . . ?
C10 C9 C24 119.5(11) . . ?
C31 C32 C33 122(2) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.4(13) . . ?
C23 C22 H22 120.3 . . ?
C41 O4 H4 109.5 . . ?
O4 C41 H41A 109.5 . . ?
O4 C41 H41B 109.5 . . ?
O4 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 O5 H5A 109.5 . . ?
O5 C42 H42A 109.5 . . ?
O5 C42 H42B 109.5 . . ?
O5 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C27 C28A H28C 108.6 . . ?
C27 C28A H28D 108.6 . . ?
H28C C28A H28D 107.6 . . ?
C29A C28A C27 115(2) . . ?
C29A C28A H28C 108.6 . . ?
C29A C28A H28D 108.6 . . ?
C34A C29A C28A 123(3) . . ?
C34A C29A C30A 119(2) . . ?
C30A C29A C28A 118(2) . . ?
C29A C34A H34A 118.8 . . ?
C29A C34A C33A 122(3) . . ?
C33A C34A H34A 118.8 . . ?
C34A C33A H33A 121.0 . . ?
C34A C33A C32A 118(3) . . ?
C32A C33A H33A 121.0 . . ?
C33A C32A H32A 119.3 . . ?
C31A C32A C33A 121(2) . . ?
C31A C32A H32A 119.3 . . ?
C32A C31A H31A 119.5 . . ?
C32A C31A C30A 121(3) . . ?
C30A C31A H31A 119.4 . . ?
C29A C30A H30A 121.0 . . ?
C31A C30A C29A 118(3) . . ?
C31A C30A H30A 121.0 . . ?

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
Au1 O1 C1 C16 98.9(11) . . . . ?
Au1 O1 C1 C2 -83.9(11) . . . . ?
Au1 O2 C4 C5 104.1(10) . . . . ?
Au1 O2 C4 C3 -77.8(11) . . . . ?
Au1 N1 C27 C28 68(2) . . . . ?
Au1 N1 C27 C26 -167.6(10) . . . . ?
Au1 N1 C27 C28A 71(3) . . . . ?
Au1 N1 C25 O3 176.2(10) . . . . ?
Au1 N1 C25 C35 -3.0(17) . . . . ?
Au1 C36 C37 C38 -179.3(11) . . . . ?
O1 C1 C2 C3 2.9(16) . . . . ?
O1 C1 C2 C13 -178.6(10) . . . . ?
O3 C25 C35 C36 -173.2(13) . . . . ?
O3 C25 C35 C40 3(2) . . . . ?
N1 C27 C28 C29 -160(2) . . . . ?
N1 C27 C26 O3 -13.8(13) . . . . ?
N1 C27 C28A C29A -169(3) . . . . ?
N1 C25 C35 C36 5.8(18) . . . . ?
N1 C25 C35 C40 -177.9(15) . . . . ?
C7 C8 C9 C24 -63.3(14) . . . . ?
C7 C8 C9 C10 114.4(12) . . . . ?
C6 C5 C4 O2 -179.2(11) . . . . ?
C6 C5 C4 C3 2.6(17) . . . . ?
C6 C7 C8 C3 0.4(16) . . . . ?
C6 C7 C8 C9 178.4(10) . . . . ?
C3 C8 C9 C24 114.7(13) . . . . ?
C3 C8 C9 C10 -67.6(16) . . . . ?
C3 C2 C13 C12 0.7(18) . . . . ?
C3 C2 C13 C14 179.0(10) . . . . ?
C16 C1 C2 C3 -179.8(10) . . . . ?
C16 C1 C2 C13 -1.3(16) . . . . ?
C27 N1 C25 O3 -2.3(17) . . . . ?
C27 N1 C25 C35 178.5(11) . . . . ?
C27 C28 C29 C30 73(4) . . . . ?
C27 C28 C29 C34 -104(4) . . . . ?
C27 C28A C29A C34A -91(5) . . . . ?
C27 C28A C29A C30A 87(4) . . . . ?
C4 C5 C6 C7 -0.9(18) . . . . ?
C4 C3 C8 C7 1.4(17) . . . . ?
C4 C3 C8 C9 -176.5(10) . . . . ?
C4 C3 C2 C1 61.3(14) . . . . ?
C4 C3 C2 C13 -117.2(12) . . . . ?
C8 C7 C6 C5 -0.7(17) . . . . ?
C8 C3 C4 O2 179.0(10) . . . . ?
C8 C3 C4 C5 -2.9(16) . . . . ?
C8 C3 C2 C1 -116.6(12) . . . . ?
C8 C3 C2 C13 64.9(16) . . . . ?
C28 C27 C26 O3 106.3(15) . . . . ?
C38 C39 C40 C35 0(3) . . . . ?
C30 C31 C32 C33 -3(4) . . . . ?
C1 C16 C15 C14 0.4(19) . . . . ?
C1 C2 C13 C12 -177.8(11) . . . . ?
C1 C2 C13 C14 0.5(17) . . . . ?
C2 C3 C4 O2 1.0(16) . . . . ?
C2 C3 C4 C5 179.1(11) . . . . ?
C2 C3 C8 C7 179.4(10) . . . . ?
C2 C3 C8 C9 1.5(17) . . . . ?
C24 C23 C22 C21 1(2) . . . . ?
C12 C11 C10 C21 -117.3(13) . . . . ?
C12 C11 C10 C9 66.8(16) . . . . ?
C15 C16 C1 O1 178.1(11) . . . . ?
C15 C16 C1 C2 0.9(17) . . . . ?
C15 C14 C13 C2 0.8(18) . . . . ?
C15 C14 C13 C12 179.1(11) . . . . ?
C21 C10 C9 C8 -175.9(10) . . . . ?
C21 C10 C9 C24 1.7(17) . . . . ?
C25 O3 C26 C27 13.5(14) . . . . ?
C25 N1 C27 C28 -114(2) . . . . ?
C25 N1 C27 C26 10.5(14) . . . . ?
C25 N1 C27 C28A -111(2) . . . . ?
C25 C35 C36 Au1 -5.7(14) . . . . ?
C25 C35 C36 C37 177.5(12) . . . . ?
C25 C35 C40 C39 -175.5(15) . . . . ?
C35 C36 C37 C38 -3(2) . . . . ?
C36 C35 C40 C39 0(2) . . . . ?
C31 C30 C29 C28 174(2) . . . . ?
C31 C30 C29 C34 -9(4) . . . . ?
C13 C12 C11 C20 -175.6(11) . . . . ?
C13 C12 C11 C10 -0.8(18) . . . . ?
C13 C12 C17 C18 176.4(14) . . . . ?
C13 C14 C15 C16 -1.2(19) . . . . ?
C19 C20 C11 C12 -3.0(19) . . . . ?
C19 C20 C11 C10 -177.9(12) . . . . ?
C19 C18 C17 C12 1(2) . . . . ?
C20 C19 C18 C17 -1(2) . . . . ?
C20 C11 C10 C21 57.3(16) . . . . ?
C20 C11 C10 C9 -118.5(13) . . . . ?
C26 O3 C25 N1 -7.7(17) . . . . ?
C26 O3 C25 C35 171.4(13) . . . . ?
C26 C27 C28 C29 86(3) . . . . ?
C26 C27 C28A C29A 78(3) . . . . ?
C11 C12 C13 C2 -66.8(16) . . . . ?
C11 C12 C13 C14 114.9(13) . . . . ?
C11 C12 C17 C18 -2(2) . . . . ?
C11 C10 C9 C8 -0.1(17) . . . . ?
C11 C10 C9 C24 177.5(11) . . . . ?
C37 C38 C39 C40 -2(2) . . . . ?
C23 C24 C9 C8 176.7(11) . . . . ?
C23 C24 C9 C10 -1.1(17) . . . . ?
C39 C38 C37 C36 4(2) . . . . ?
C33 C34 C29 C28 -179(2) . . . . ?
C33 C34 C29 C30 4(4) . . . . ?
C34 C33 C32 C31 -2(4) . . . . ?
C40 C35 C36 Au1 177.8(12) . . . . ?
C40 C35 C36 C37 1(2) . . . . ?
C18 C19 C20 C11 2(2) . . . . ?
C10 C21 C22 C23 0(2) . . . . ?
C29 C30 C31 C32 9(4) . . . . ?
C17 C12 C13 C2 114.3(14) . . . . ?
C17 C12 C13 C14 -64.0(15) . . . . ?
C17 C12 C11 C20 3.3(17) . . . . ?
C17 C12 C11 C10 178.0(11) . . . . ?
C9 C24 C23 C22 0(2) . . . . ?
C32 C33 C34 C29 2(4) . . . . ?
C22 C21 C10 C11 -177.0(12) . . . . ?
C22 C21 C10 C9 -1.2(19) . . . . ?
C28A C27 C26 O3 105.1(16) . . . . ?
C28A C29A C34A C33A 179(3) . . . . ?
C28A C29A C30A C31A -179(3) . . . . ?
C29A C34A C33A C32A 1(5) . . . . ?
C34A C29A C30A C31A 0(5) . . . . ?
C34A C33A C32A C31A -2(4) . . . . ?
C33A C32A C31A C30A 3(5) . . . . ?
C32A C31A C30A C29A -1(5) . . . . ?
C30A C29A C34A C33A 1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
