# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fkm050p-1
_database_code_depnum_ccdc_archive 'CCDC 2120940'
loop_
_audit_author_name
_audit_author_address
' Michael T. Gamer'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2021-11-08 deposited with the CCDC.	2022-02-25 downloaded from the CCDC.
;
_audit_creation_date             2021-02-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3

#===================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C19 H23 Au N2 O2), 2(C4 H8 O)'
_chemical_formula_sum            'C46 H62 Au2 N4 O6'
_chemical_formula_weight         1160.93
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.724(3)
_cell_length_b                   13.217(3)
_cell_length_c                   14.196(3)
_cell_angle_alpha                79.36(3)
_cell_angle_beta                 88.97(3)
_cell_angle_gamma                74.33(3)
_cell_volume                     2257.9(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    31055
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.59
_cell_measurement_theta_min      1.63
_shelx_estimated_absorpt_T_max   0.267
_shelx_estimated_absorpt_T_min   0.132
_exptl_absorpt_coefficient_mu    6.541
_exptl_absorpt_correction_T_max  0.2642
_exptl_absorpt_correction_T_min  0.1175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'reddish colourless'
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.274
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25906
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.493
_diffrn_reflns_theta_min         1.629
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE image plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'two-circle goniometer'
_diffrn_measurement_device_type  STOE-IPDS2-200K
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.5mm monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube, 12x0.4mm long-fine focus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9498
_reflns_number_total             12466
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.106
_refine_diff_density_min         -1.820
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         12466
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0304
_refine_ls_restrained_S_all      0.975
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0427P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0728
_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
2.a Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C40(H40A,H40B), C41(H41B,H41A), C42(H42A,H42B), C43(H43A,
 H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C6(H6), C12(H12), C14(H14), C20(H20), C23(H23), C25(H25),
 C31(H31), C33(H33)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C)
;
_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 0.09132(2) 1.02702(2) 0.46764(2) 0.01997(4) Uani 1 1 d . . . . .
O1 O 0.6196(2) 0.8096(3) 0.6131(2) 0.0392(8) Uani 1 1 d . . . . .
O2 O -0.1923(3) 0.6364(3) 0.9202(2) 0.0383(7) Uani 1 1 d . . . . .
N1 N 0.1649(2) 0.9228(2) 0.5868(2) 0.0211(6) Uani 1 1 d . . . . .
N2 N 0.0062(2) 0.8752(2) 0.6433(2) 0.0212(6) Uani 1 1 d . . . . .
C1 C 0.1111(3) 0.8688(3) 0.6480(3) 0.0203(7) Uani 1 1 d . . . . .
H1 H 0.152348 0.820329 0.700752 0.024 Uiso 1 1 calc R . . . .
C2 C 0.2815(3) 0.8934(3) 0.5981(3) 0.0210(7) Uani 1 1 d . . . . .
C3 C 0.3327(3) 0.9657(3) 0.6261(3) 0.0237(8) Uani 1 1 d . . . . .
C4 C 0.4464(3) 0.9376(3) 0.6319(3) 0.0268(8) Uani 1 1 d . . . . .
H4 H 0.482383 0.984702 0.652093 0.032 Uiso 1 1 calc R . . . .
C5 C 0.5076(3) 0.8428(3) 0.6091(3) 0.0263(8) Uani 1 1 d . . . . .
C6 C 0.4568(3) 0.7718(3) 0.5819(3) 0.0260(8) Uani 1 1 d . . . . .
H6 H 0.499421 0.705935 0.567353 0.031 Uiso 1 1 calc R . . . .
C7 C 0.3432(3) 0.7968(3) 0.5759(3) 0.0227(8) Uani 1 1 d . . . . .
C8 C 0.2663(3) 1.0699(3) 0.6482(3) 0.0325(9) Uani 1 1 d . . . . .
H8A H 0.223846 1.112994 0.590695 0.049 Uiso 1 1 calc GR . . . .
H8B H 0.314936 1.108494 0.668800 0.049 Uiso 1 1 calc GR . . . .
H8C H 0.216539 1.056660 0.699622 0.049 Uiso 1 1 calc GR . . . .
C9 C 0.2884(3) 0.7203(3) 0.5443(3) 0.0292(9) Uani 1 1 d . . . . .
H9A H 0.261709 0.680403 0.600466 0.044 Uiso 1 1 calc GR . . . .
H9B H 0.340943 0.670264 0.511833 0.044 Uiso 1 1 calc GR . . . .
H9C H 0.226792 0.760575 0.500103 0.044 Uiso 1 1 calc GR . . . .
C10 C -0.0372(3) 0.8088(3) 0.7175(3) 0.0211(7) Uani 1 1 d . . . . .
C11 C -0.0762(3) 0.8467(3) 0.8012(3) 0.0249(8) Uani 1 1 d . . . . .
C12 C -0.1262(3) 0.7856(3) 0.8674(3) 0.0282(8) Uani 1 1 d . . . . .
H12 H -0.152573 0.810111 0.924525 0.034 Uiso 1 1 calc R . . . .
C13 C -0.1382(3) 0.6884(3) 0.8510(3) 0.0280(9) Uani 1 1 d . . . . .
C14 C -0.0980(3) 0.6506(3) 0.7694(3) 0.0257(8) Uani 1 1 d . . . . .
H14 H -0.105406 0.583801 0.759207 0.031 Uiso 1 1 calc R . . . .
C15 C -0.0462(3) 0.7107(3) 0.7015(3) 0.0220(7) Uani 1 1 d . . . . .
C16 C -0.0662(4) 0.9525(4) 0.8161(3) 0.0353(10) Uani 1 1 d . . . . .
H16A H -0.101921 0.969005 0.875253 0.053 Uiso 1 1 calc GR . . . .
H16B H -0.101334 1.007952 0.761645 0.053 Uiso 1 1 calc GR . . . .
H16C H 0.011180 0.950045 0.821107 0.053 Uiso 1 1 calc GR . . . .
C17 C -0.0048(3) 0.6702(3) 0.6123(3) 0.0305(9) Uani 1 1 d . . . . .
H17A H 0.073610 0.663835 0.608221 0.046 Uiso 1 1 calc GR . . . .
H17B H -0.043517 0.720334 0.556087 0.046 Uiso 1 1 calc GR . . . .
H17C H -0.017428 0.599932 0.614086 0.046 Uiso 1 1 calc GR . . . .
C18 C 0.6752(3) 0.8858(4) 0.6280(4) 0.0393(11) Uani 1 1 d . . . . .
H18A H 0.653772 0.948962 0.576740 0.059 Uiso 1 1 calc GR . . . .
H18B H 0.754226 0.854004 0.627509 0.059 Uiso 1 1 calc GR . . . .
H18C H 0.655867 0.906940 0.690071 0.059 Uiso 1 1 calc GR . . . .
C19 C -0.2202(5) 0.5461(4) 0.8998(4) 0.0530(15) Uani 1 1 d . . . . .
H19A H -0.267774 0.567296 0.842001 0.079 Uiso 1 1 calc GR . . . .
H19B H -0.258498 0.516529 0.953978 0.079 Uiso 1 1 calc GR . . . .
H19C H -0.153599 0.491899 0.889334 0.079 Uiso 1 1 calc GR . . . .
Au2 Au 0.51032(2) 0.41645(2) 0.95428(2) 0.02385(4) Uani 1 1 d . . . . .
O3 O 0.3289(3) 0.3984(3) 0.5143(2) 0.0424(8) Uani 1 1 d . . . . .
O4 O 0.2344(3) 1.1120(2) 0.9144(2) 0.0381(7) Uani 1 1 d . . . . .
N3 N 0.4156(3) 0.5282(3) 0.8491(2) 0.0249(7) Uani 1 1 d . . . . .
N4 N 0.3978(3) 0.6731(2) 0.9285(2) 0.0243(7) Uani 1 1 d . . . . .
C20 C 0.3820(3) 0.6299(3) 0.8558(3) 0.0235(8) Uani 1 1 d . . . . .
H20 H 0.341706 0.677193 0.801902 0.028 Uiso 1 1 calc R . . . .
C21 C 0.3887(3) 0.4980(3) 0.7627(3) 0.0238(8) Uani 1 1 d . . . . .
C22 C 0.2862(3) 0.4817(3) 0.7502(3) 0.0255(8) Uani 1 1 d . . . . .
C23 C 0.2646(3) 0.4478(3) 0.6669(3) 0.0254(8) Uani 1 1 d . . . . .
H23 H 0.195210 0.436631 0.657044 0.030 Uiso 1 1 calc R . . . .
C24 C 0.3429(4) 0.4304(3) 0.5987(3) 0.0296(9) Uani 1 1 d . . . . .
C25 C 0.4447(3) 0.4467(3) 0.6123(3) 0.0301(9) Uani 1 1 d . . . . .
H25 H 0.498105 0.435071 0.564922 0.036 Uiso 1 1 calc R . . . .
C26 C 0.4688(3) 0.4799(3) 0.6945(3) 0.0284(8) Uani 1 1 d . . . . .
C27 C 0.2014(4) 0.4997(4) 0.8242(3) 0.0361(10) Uani 1 1 d . . . . .
H27A H 0.228972 0.451544 0.884991 0.054 Uiso 1 1 calc GR . . . .
H27B H 0.134983 0.485277 0.802786 0.054 Uiso 1 1 calc GR . . . .
H27C H 0.184667 0.574038 0.833264 0.054 Uiso 1 1 calc GR . . . .
C28 C 0.5794(3) 0.4971(4) 0.7094(3) 0.0336(9) Uani 1 1 d . . . . .
H28A H 0.570394 0.571234 0.716812 0.050 Uiso 1 1 calc GR . . . .
H28B H 0.624006 0.482880 0.653856 0.050 Uiso 1 1 calc GR . . . .
H28C H 0.615721 0.448412 0.767301 0.050 Uiso 1 1 calc GR . . . .
C29 C 0.3553(3) 0.7869(3) 0.9198(3) 0.0237(8) Uani 1 1 d . . . . .
C30 C 0.2472(3) 0.8311(3) 0.9427(3) 0.0271(8) Uani 1 1 d . . . . .
C31 C 0.2099(3) 0.9405(3) 0.9391(3) 0.0304(9) Uani 1 1 d . . . . .
H31 H 0.136614 0.971204 0.954519 0.036 Uiso 1 1 calc R . . . .
C32 C 0.2792(3) 1.0053(3) 0.9131(3) 0.0284(8) Uani 1 1 d . . . . .
C33 C 0.3855(3) 0.9620(3) 0.8889(3) 0.0277(8) Uani 1 1 d . . . . .
H33 H 0.431802 1.007211 0.869911 0.033 Uiso 1 1 calc R . . . .
C34 C 0.4249(3) 0.8515(3) 0.8925(3) 0.0247(8) Uani 1 1 d . . . . .
C35 C 0.1724(4) 0.7603(4) 0.9740(3) 0.0407(11) Uani 1 1 d . . . . .
H35A H 0.101831 0.803970 0.990911 0.061 Uiso 1 1 calc GR . . . .
H35B H 0.205507 0.706051 1.029888 0.061 Uiso 1 1 calc GR . . . .
H35C H 0.161408 0.725082 0.921419 0.061 Uiso 1 1 calc GR . . . .
C36 C 0.5411(4) 0.8033(3) 0.8689(3) 0.0358(10) Uani 1 1 d . . . . .
H36A H 0.542162 0.766663 0.814705 0.054 Uiso 1 1 calc GR . . . .
H36B H 0.578816 0.751759 0.924779 0.054 Uiso 1 1 calc GR . . . .
H36C H 0.578143 0.859907 0.851901 0.054 Uiso 1 1 calc GR . . . .
C37 C 0.2304(4) 0.3730(4) 0.4990(4) 0.0422(11) Uani 1 1 d . . . . .
H37A H 0.229186 0.355319 0.435071 0.063 Uiso 1 1 calc GR . . . .
H37B H 0.168436 0.434532 0.503875 0.063 Uiso 1 1 calc GR . . . .
H37C H 0.225255 0.311489 0.547603 0.063 Uiso 1 1 calc GR . . . .
C38 C 0.3066(4) 1.1787(4) 0.8986(4) 0.0451(12) Uani 1 1 d . . . . .
H38A H 0.335330 1.178818 0.834080 0.068 Uiso 1 1 calc GR . . . .
H38B H 0.367213 1.151309 0.946224 0.068 Uiso 1 1 calc GR . . . .
H38C H 0.266967 1.251748 0.904627 0.068 Uiso 1 1 calc GR . . . .
O5 O 0.4472(3) 0.9144(3) 0.2310(2) 0.0505(9) Uani 1 1 d . . . . .
C39 C 0.3733(5) 0.9136(5) 0.1553(4) 0.0527(14) Uani 1 1 d . . . . .
H39A H 0.412439 0.907037 0.094866 0.063 Uiso 1 1 calc R . . . .
H39B H 0.313175 0.980518 0.144229 0.063 Uiso 1 1 calc R . . . .
C40 C 0.3295(5) 0.8194(4) 0.1877(4) 0.0479(12) Uani 1 1 d . . . . .
H40A H 0.372414 0.756303 0.162437 0.057 Uiso 1 1 calc R . . . .
H40B H 0.251991 0.835431 0.166614 0.057 Uiso 1 1 calc R . . . .
C41 C 0.3411(4) 0.8008(4) 0.2952(4) 0.0450(12) Uani 1 1 d . . . . .
H41B H 0.279139 0.848177 0.322811 0.054 Uiso 1 1 calc R . . . .
H41A H 0.346573 0.725396 0.324209 0.054 Uiso 1 1 calc R . . . .
C42 C 0.4458(5) 0.8285(5) 0.3089(4) 0.0583(16) Uani 1 1 d . . . . .
H42A H 0.447937 0.851529 0.371242 0.070 Uiso 1 1 calc R . . . .
H42B H 0.509332 0.766201 0.307039 0.070 Uiso 1 1 calc R . . . .
O6 O -0.0237(5) 1.3910(4) 0.7078(4) 0.0994(18) Uani 1 1 d . . . . .
C43 C -0.0805(7) 1.3535(5) 0.6441(5) 0.083(2) Uani 1 1 d . . . . .
H43A H -0.063889 1.379480 0.577031 0.100 Uiso 1 1 calc R . . . .
H43B H -0.160222 1.379406 0.651829 0.100 Uiso 1 1 calc R . . . .
C44 C -0.0440(5) 1.2329(5) 0.6674(4) 0.0568(14) Uani 1 1 d . . . . .
H44A H 0.016894 1.203778 0.627102 0.068 Uiso 1 1 calc R . . . .
H44B H -0.104928 1.201535 0.659415 0.068 Uiso 1 1 calc R . . . .
C45 C -0.0069(5) 1.2128(5) 0.7724(4) 0.0529(13) Uani 1 1 d . . . . .
H45A H -0.068477 1.209113 0.815407 0.064 Uiso 1 1 calc R . . . .
H45B H 0.052219 1.145555 0.789181 0.064 Uiso 1 1 calc R . . . .
C46 C 0.0319(8) 1.3048(6) 0.7785(6) 0.099(3) Uani 1 1 d . . . . .
H46A H 0.018388 1.323593 0.842859 0.119 Uiso 1 1 calc R . . . .
H46B H 0.111506 1.288211 0.768427 0.119 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Au1 2.7079(7) 2_576 ?
Au1 N1 2.034(3) . ?
Au1 N2 2.035(3) 2_576 ?
O1 C5 1.372(4) . ?
O1 C18 1.425(5) . ?
O2 C13 1.375(4) . ?
O2 C19 1.412(5) . ?
N1 C1 1.321(4) . ?
N1 C2 1.434(4) . ?
N2 C1 1.317(4) . ?
N2 C10 1.444(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.407(5) . ?
C2 C7 1.395(5) . ?
C3 C4 1.393(5) . ?
C3 C8 1.494(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(6) . ?
C5 C6 1.385(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(5) . ?
C7 C9 1.506(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.404(5) . ?
C10 C15 1.391(5) . ?
C11 C12 1.384(5) . ?
C11 C16 1.491(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(6) . ?
C13 C14 1.381(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.404(5) . ?
C15 C17 1.498(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
Au2 Au2 2.7139(7) 2_667 ?
Au2 N3 2.037(3) . ?
Au2 N4 2.033(3) 2_667 ?
O3 C24 1.372(5) . ?
O3 C37 1.412(5) . ?
O4 C32 1.375(5) . ?
O4 C38 1.424(5) . ?
N3 C20 1.316(5) . ?
N3 C21 1.433(5) . ?
N4 C20 1.312(5) . ?
N4 C29 1.436(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.398(5) . ?
C21 C26 1.397(6) . ?
C22 C23 1.396(5) . ?
C22 C27 1.495(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(6) . ?
C24 C25 1.393(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(6) . ?
C26 C28 1.509(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.401(6) . ?
C29 C34 1.392(5) . ?
C30 C31 1.386(6) . ?
C30 C35 1.513(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.388(6) . ?
C32 C33 1.383(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.401(5) . ?
C34 C36 1.502(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O5 C39 1.444(6) . ?
O5 C42 1.435(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.492(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.504(7) . ?
C41 H41B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 C42 1.500(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
O6 C43 1.404(9) . ?
O6 C46 1.405(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.509(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.525(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.448(8) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?

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 Au1 84.42(8) . 2_576 ?
N1 Au1 N2 170.11(11) . 2_576 ?
N2 Au1 Au1 85.70(8) 2_576 2_576 ?
C5 O1 C18 116.8(3) . . ?
C13 O2 C19 117.1(4) . . ?
C1 N1 Au1 122.3(2) . . ?
C1 N1 C2 117.6(3) . . ?
C2 N1 Au1 119.4(2) . . ?
C1 N2 Au1 120.9(2) . 2_576 ?
C1 N2 C10 118.2(3) . . ?
C10 N2 Au1 120.9(2) . 2_576 ?
N1 C1 H1 116.7 . . ?
N2 C1 N1 126.7(3) . . ?
N2 C1 H1 116.7 . . ?
C3 C2 N1 119.3(3) . . ?
C7 C2 N1 119.9(3) . . ?
C7 C2 C3 120.8(3) . . ?
C2 C3 C8 120.6(3) . . ?
C4 C3 C2 118.2(4) . . ?
C4 C3 C8 121.2(3) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.1(4) . . ?
C5 C4 H4 119.4 . . ?
O1 C5 C4 124.6(4) . . ?
O1 C5 C6 115.0(4) . . ?
C4 C5 C6 120.4(4) . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.1(4) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C9 120.7(3) . . ?
C6 C7 C2 119.4(3) . . ?
C6 C7 C9 119.9(4) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 N2 119.9(3) . . ?
C15 C10 N2 118.8(3) . . ?
C15 C10 C11 121.1(3) . . ?
C10 C11 C16 120.0(3) . . ?
C12 C11 C10 118.9(4) . . ?
C12 C11 C16 121.1(4) . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.5(4) . . ?
C13 C12 H12 119.7 . . ?
O2 C13 C12 115.4(4) . . ?
O2 C13 C14 124.3(4) . . ?
C14 C13 C12 120.4(3) . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.2(4) . . ?
C15 C14 H14 119.9 . . ?
C10 C15 C14 118.9(4) . . ?
C10 C15 C17 121.2(3) . . ?
C14 C15 C17 119.9(3) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1 C18 H18A 109.5 . . ?
O1 C18 H18B 109.5 . . ?
O1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C19 H19A 109.5 . . ?
O2 C19 H19B 109.5 . . ?
O2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 Au2 Au2 84.36(9) . 2_667 ?
N4 Au2 Au2 85.49(9) 2_667 2_667 ?
N4 Au2 N3 169.85(13) 2_667 . ?
C24 O3 C37 117.8(4) . . ?
C32 O4 C38 116.6(3) . . ?
C20 N3 Au2 121.9(3) . . ?
C20 N3 C21 118.0(3) . . ?
C21 N3 Au2 120.0(2) . . ?
C20 N4 Au2 120.9(3) . 2_667 ?
C20 N4 C29 118.0(3) . . ?
C29 N4 Au2 120.9(2) . 2_667 ?
N3 C20 H20 116.4 . . ?
N4 C20 N3 127.2(4) . . ?
N4 C20 H20 116.4 . . ?
C22 C21 N3 120.0(3) . . ?
C26 C21 N3 118.5(3) . . ?
C26 C21 C22 121.4(4) . . ?
C21 C22 C27 121.1(4) . . ?
C23 C22 C21 118.4(4) . . ?
C23 C22 C27 120.5(4) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.7(4) . . ?
C24 C23 H23 119.6 . . ?
O3 C24 C23 125.0(4) . . ?
O3 C24 C25 114.8(4) . . ?
C23 C24 C25 120.2(4) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.5(4) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C28 120.7(4) . . ?
C25 C26 C21 118.8(4) . . ?
C25 C26 C28 120.5(4) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N4 120.3(3) . . ?
C34 C29 N4 118.8(3) . . ?
C34 C29 C30 120.8(4) . . ?
C29 C30 C35 120.6(4) . . ?
C31 C30 C29 119.3(4) . . ?
C31 C30 C35 120.1(4) . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.2(4) . . ?
C32 C31 H31 119.9 . . ?
O4 C32 C31 115.2(4) . . ?
O4 C32 C33 124.2(4) . . ?
C33 C32 C31 120.6(4) . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.1(4) . . ?
C34 C33 H33 120.0 . . ?
C29 C34 C33 119.0(4) . . ?
C29 C34 C36 120.4(3) . . ?
C33 C34 C36 120.5(3) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O3 C37 H37A 109.5 . . ?
O3 C37 H37B 109.5 . . ?
O3 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O4 C38 H38A 109.5 . . ?
O4 C38 H38B 109.5 . . ?
O4 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C42 O5 C39 108.8(4) . . ?
O5 C39 H39A 110.4 . . ?
O5 C39 H39B 110.4 . . ?
O5 C39 C40 106.5(4) . . ?
H39A C39 H39B 108.6 . . ?
C40 C39 H39A 110.4 . . ?
C40 C39 H39B 110.4 . . ?
C39 C40 H40A 111.0 . . ?
C39 C40 H40B 111.0 . . ?
C39 C40 C41 103.6(4) . . ?
H40A C40 H40B 109.0 . . ?
C41 C40 H40A 111.0 . . ?
C41 C40 H40B 111.0 . . ?
C40 C41 H41B 111.4 . . ?
C40 C41 H41A 111.4 . . ?
H41B C41 H41A 109.3 . . ?
C42 C41 C40 101.8(4) . . ?
C42 C41 H41B 111.4 . . ?
C42 C41 H41A 111.4 . . ?
O5 C42 C41 105.4(4) . . ?
O5 C42 H42A 110.7 . . ?
O5 C42 H42B 110.7 . . ?
C41 C42 H42A 110.7 . . ?
C41 C42 H42B 110.7 . . ?
H42A C42 H42B 108.8 . . ?
C43 O6 C46 109.4(5) . . ?
O6 C43 H43A 110.3 . . ?
O6 C43 H43B 110.3 . . ?
O6 C43 C44 107.2(6) . . ?
H43A C43 H43B 108.5 . . ?
C44 C43 H43A 110.3 . . ?
C44 C43 H43B 110.3 . . ?
C43 C44 H44A 111.5 . . ?
C43 C44 H44B 111.5 . . ?
C43 C44 C45 101.5(5) . . ?
H44A C44 H44B 109.3 . . ?
C45 C44 H44A 111.5 . . ?
C45 C44 H44B 111.5 . . ?
C44 C45 H45A 111.1 . . ?
C44 C45 H45B 111.1 . . ?
H45A C45 H45B 109.1 . . ?
C46 C45 C44 103.2(5) . . ?
C46 C45 H45A 111.1 . . ?
C46 C45 H45B 111.1 . . ?
O6 C46 C45 108.7(6) . . ?
O6 C46 H46A 110.0 . . ?
O6 C46 H46B 110.0 . . ?
C45 C46 H46A 110.0 . . ?
C45 C46 H46B 110.0 . . ?
H46A C46 H46B 108.3 . . ?

_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_fkm072tolsv
_database_code_depnum_ccdc_archive 'CCDC 2120943'
loop_
_audit_author_name
_audit_author_address
' Michael T. Gamer'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2021-11-08 deposited with the CCDC.	2022-02-25 downloaded from the CCDC.
;
_audit_creation_date             2021-07-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3

_audit_contact_author            
;
      Prof. Dr. Peter W. Roesky
      Karlsruher Institut fuer Technologie (KIT), CS
      Institut fuer Anorganische Chemie (AOC)
      Lehrstuhl fuer Anorganische Funktionsmaterialien
      Engesserstr. 15, Geb. 30.45
      76131 Karlsruhe 
      Bundesrepublik Deutschland
;
_audit_contact_letter            
;

;
#==============================================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H46 Au2 N4 S4, 0.333[C7H8], 0.333[C4H8O]'
_chemical_formula_sum            'C38 H46 Au2 N4 S4'
_chemical_formula_weight         1080.96
_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'
S S 0.1246 0.1234 '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      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   32.8046(17)
_cell_length_b                   32.8046(17)
_cell_length_c                   20.4318(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     19042(2)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    36777
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.11
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.153
_exptl_absorpt_correction_T_max  0.0008
_exptl_absorpt_correction_T_min  0.0001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             9432
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 7 0.3684
7 -7 -2 0.4153
-5 7 -3 0.3995
-7 -5 2 0.4765
7 0 2 0.4329
0 -7 -4 0.4264
-7 5 2 0.4662
-3 1 -7 0.4783
-2 7 2 0.4789
-7 0 -3 0.4188
6 -7 3 0.4372
7 6 -4 0.4242
7 -4 1 0.4105
-7 -6 -1 0.4179
-7 5 0 0.4438

_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.078
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0904
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.843
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19962
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.850
_diffrn_reflns_theta_min         2.118
_diffrn_ambient_temperature      150.0
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measurement_details      
;
 338 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo Genix 3D HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2844
_reflns_number_total             6132
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.161.0 (STOE, 2020)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.0.0 (STOE, 2020)
X-Area LANA 1.78.0.0 (STOE, 2020)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.915
_refine_diff_density_min         -1.290
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         6132
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.1384
_refine_ls_R_factor_gt           0.0772
_refine_ls_restrained_S_all      1.029
_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)+(0.1245P)²+60.7006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2172
_refine_ls_wR_factor_ref         0.2675
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C5-C10
 2.82 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
N1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
S1 \\sim C10: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
N1 \\sim N2 \\sim C1: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02
4.a Me refined with riding coordinates:
 C10(H2A,H2B,H2C), C19(H14A,H14B,H14C)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H5), C6(H6), C4(H1), C13(H8), C15(H9)
4.c Fitted hexagon refined as free rotating group:
 C2(C7,C6,C5,C4,C3), C11(C12,C13,C14,C15,C16)
4.d Idealised Me refined as rotating group:
 C8(H00A,H00B,H00C), C9(H00D,H00E,H00F), C17(H12A,H12B,H12C), C18(H13A,H13B,
 H13C)
;
_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
Au Au 0.45672(2) 0.49518(2) 0.51151(2) 0.0894(3) Uani 1 1 d . . . . .
S1 S 0.2904(3) 0.4965(4) 0.2724(4) 0.194(3) Uani 1 1 d . U . . .
S2 S 0.6717(2) 0.5396(2) 0.1923(3) 0.1370(19) Uani 1 1 d . . . . .
N1 N 0.4556(4) 0.5040(5) 0.4136(5) 0.101(3) Uani 1 1 d . U . . .
N2 N 0.5294(4) 0.5124(4) 0.3942(5) 0.093(3) Uani 1 1 d . U . . .
C1 C 0.4911(6) 0.5114(6) 0.3755(6) 0.097(4) Uani 1 1 d . U . . .
H5 H 0.488399 0.516493 0.330359 0.117 Uiso 1 1 calc R . . . .
C2 C 0.4157(3) 0.5034(5) 0.3823(5) 0.109(3) Uani 1 1 d . U . . .
C7 C 0.4120(4) 0.5437(4) 0.3818(5) 0.122(4) Uani 1 1 d G U . . .
C6 C 0.3747(5) 0.5437(4) 0.3494(6) 0.126(4) Uani 1 1 d G U . . .
H6 H 0.372069 0.571240 0.349046 0.151 Uiso 1 1 calc R . . . .
C5 C 0.3411(4) 0.5032(5) 0.3176(5) 0.129(5) Uani 1 1 d DG U . . .
C4 C 0.3449(4) 0.4629(4) 0.3182(5) 0.133(5) Uani 1 1 d G U . . .
H1 H 0.321997 0.435256 0.296412 0.159 Uiso 1 1 calc R . . . .
C3 C 0.3822(4) 0.4630(4) 0.3505(5) 0.116(4) Uani 1 1 d G U . . .
C8 C 0.4454(8) 0.5836(8) 0.4180(10) 0.134(6) Uani 1 1 d . U . . .
H00A H 0.450239 0.573418 0.460992 0.201 Uiso 1 1 calc GR . . . .
H00B H 0.433741 0.605648 0.423781 0.201 Uiso 1 1 calc GR . . . .
H00C H 0.475377 0.599253 0.394213 0.201 Uiso 1 1 calc GR . . . .
C9 C 0.3808(9) 0.4205(9) 0.3517(10) 0.150(7) Uani 1 1 d . U . . .
H00D H 0.410503 0.424486 0.334653 0.224 Uiso 1 1 calc GR . . . .
H00E H 0.354676 0.397872 0.324411 0.224 Uiso 1 1 calc GR . . . .
H00F H 0.376236 0.408879 0.396772 0.224 Uiso 1 1 calc GR . . . .
C10 C 0.2977(11) 0.5569(11) 0.2914(16) 0.220(7) Uani 1 1 d D U . . .
H2A H 0.272393 0.559684 0.270218 0.330 Uiso 1 1 calc R . . . .
H2B H 0.296192 0.560335 0.338875 0.330 Uiso 1 1 calc R . . . .
H2C H 0.328189 0.581560 0.274960 0.330 Uiso 1 1 calc R . . . .
C11 C 0.5628(3) 0.5210(3) 0.3433(4) 0.097(4) Uani 1 1 d . . . . .
C12 C 0.5572(3) 0.4832(3) 0.3059(4) 0.106(5) Uani 1 1 d G . . . .
C13 C 0.5912(4) 0.4895(3) 0.2601(4) 0.109(5) Uani 1 1 d G . . . .
H8 H 0.587345 0.463590 0.234525 0.131 Uiso 1 1 calc R . . . .
C14 C 0.6308(3) 0.5336(3) 0.2517(4) 0.104(4) Uani 1 1 d G . . . .
C15 C 0.6364(3) 0.5714(3) 0.2892(4) 0.101(4) Uani 1 1 d G . . . .
H9 H 0.663412 0.601607 0.283438 0.121 Uiso 1 1 calc R . . . .
C16 C 0.6023(3) 0.5652(3) 0.3349(4) 0.085(3) Uani 1 1 d G . . . .
C17 C 0.6079(6) 0.6052(5) 0.3777(8) 0.109(5) Uani 1 1 d . . . . .
H12A H 0.581053 0.610079 0.370939 0.163 Uiso 1 1 calc GR . . . .
H12B H 0.637078 0.633979 0.366162 0.163 Uiso 1 1 calc GR . . . .
H12C H 0.609096 0.597481 0.423739 0.163 Uiso 1 1 calc GR . . . .
C18 C 0.5154(7) 0.4338(6) 0.3155(9) 0.134(7) Uani 1 1 d . . . . .
H13A H 0.508558 0.427740 0.362275 0.201 Uiso 1 1 calc GR . . . .
H13B H 0.523046 0.410675 0.297423 0.201 Uiso 1 1 calc GR . . . .
H13C H 0.487851 0.431059 0.292820 0.201 Uiso 1 1 calc GR . . . .
C19 C 0.7132(5) 0.6010(6) 0.1926(8) 0.105(5) Uani 1 1 d . . . . .
H14A H 0.737880 0.607888 0.160275 0.157 Uiso 1 1 calc R . . . .
H14B H 0.697204 0.618596 0.181520 0.157 Uiso 1 1 calc R . . . .
H14C H 0.727340 0.610438 0.236186 0.157 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au Au 2.7359(12) 19_666 ?
Au N1 2.024(11) . ?
Au N2 2.023(10) 19_666 ?
S1 C5 1.819(11) . ?
S1 C10 1.91(2) . ?
S2 C14 1.748(8) . ?
S2 C19 1.780(17) . ?
N1 C1 1.317(19) . ?
N1 C2 1.447(15) . ?
N2 C1 1.30(2) . ?
N2 C11 1.433(14) . ?
C1 H5 0.9500 . ?
C2 C7 1.3900 . ?
C2 C3 1.3900 . ?
C7 C6 1.3900 . ?
C7 C8 1.42(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.3900 . ?
C5 C4 1.3900 . ?
C4 H1 0.9500 . ?
C4 C3 1.3900 . ?
C3 C9 1.37(3) . ?
C8 H00A 0.9800 . ?
C8 H00B 0.9800 . ?
C8 H00C 0.9800 . ?
C9 H00D 0.9800 . ?
C9 H00E 0.9800 . ?
C9 H00F 0.9800 . ?
C10 H2A 0.9800 . ?
C10 H2B 0.9800 . ?
C10 H2C 0.9800 . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C12 C18 1.523(18) . ?
C13 H8 0.9500 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C15 H9 0.9500 . ?
C15 C16 1.3900 . ?
C16 C17 1.511(17) . ?
C17 H12A 0.9800 . ?
C17 H12B 0.9800 . ?
C17 H12C 0.9800 . ?
C18 H13A 0.9800 . ?
C18 H13B 0.9800 . ?
C18 H13C 0.9800 . ?
C19 H14A 0.9800 . ?
C19 H14B 0.9800 . ?
C19 H14C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Au Au 84.6(4) . 19_666 ?
N2 Au Au 83.8(4) 19_666 19_666 ?
N2 Au N1 168.4(5) 19_666 . ?
C5 S1 C10 97.9(9) . . ?
C14 S2 C19 103.6(7) . . ?
C1 N1 Au 122.2(11) . . ?
C1 N1 C2 116.8(11) . . ?
C2 N1 Au 121.0(8) . . ?
C1 N2 Au 123.5(10) . 19_666 ?
C1 N2 C11 115.2(10) . . ?
C11 N2 Au 121.2(9) . 19_666 ?
N1 C1 H5 117.1 . . ?
N2 C1 N1 125.8(13) . . ?
N2 C1 H5 117.1 . . ?
C7 C2 N1 120.0(11) . . ?
C7 C2 C3 120.0 . . ?
C3 C2 N1 119.9(11) . . ?
C2 C7 C8 118.4(13) . . ?
C6 C7 C2 120.0 . . ?
C6 C7 C8 121.5(13) . . ?
C7 C6 H6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C5 S1 126.3(9) . . ?
C4 C5 S1 113.7(9) . . ?
C4 C5 C6 120.0 . . ?
C5 C4 H1 120.0 . . ?
C5 C4 C3 120.0 . . ?
C3 C4 H1 120.0 . . ?
C4 C3 C2 120.0 . . ?
C9 C3 C2 124.8(13) . . ?
C9 C3 C4 115.1(13) . . ?
C7 C8 H00A 109.5 . . ?
C7 C8 H00B 109.5 . . ?
C7 C8 H00C 109.5 . . ?
H00A C8 H00B 109.5 . . ?
H00A C8 H00C 109.5 . . ?
H00B C8 H00C 109.5 . . ?
C3 C9 H00D 109.5 . . ?
C3 C9 H00E 109.5 . . ?
C3 C9 H00F 109.5 . . ?
H00D C9 H00E 109.5 . . ?
H00D C9 H00F 109.5 . . ?
H00E C9 H00F 109.5 . . ?
S1 C10 H2A 109.5 . . ?
S1 C10 H2B 109.5 . . ?
S1 C10 H2C 109.5 . . ?
H2A C10 H2B 109.5 . . ?
H2A C10 H2C 109.5 . . ?
H2B C10 H2C 109.5 . . ?
C12 C11 N2 118.5(7) . . ?
C12 C11 C16 120.0 . . ?
C16 C11 N2 121.2(7) . . ?
C11 C12 C18 121.8(9) . . ?
C13 C12 C11 120.0 . . ?
C13 C12 C18 118.1(9) . . ?
C12 C13 H8 120.0 . . ?
C12 C13 C14 120.0 . . ?
C14 C13 H8 120.0 . . ?
C13 C14 S2 117.9(6) . . ?
C15 C14 S2 122.0(6) . . ?
C15 C14 C13 120.0 . . ?
C14 C15 H9 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H9 120.0 . . ?
C11 C16 C17 118.6(8) . . ?
C15 C16 C11 120.0 . . ?
C15 C16 C17 121.4(8) . . ?
C16 C17 H12A 109.5 . . ?
C16 C17 H12B 109.5 . . ?
C16 C17 H12C 109.5 . . ?
H12A C17 H12B 109.5 . . ?
H12A C17 H12C 109.5 . . ?
H12B C17 H12C 109.5 . . ?
C12 C18 H13A 109.5 . . ?
C12 C18 H13B 109.5 . . ?
C12 C18 H13C 109.5 . . ?
H13A C18 H13B 109.5 . . ?
H13A C18 H13C 109.5 . . ?
H13B C18 H13C 109.5 . . ?
S2 C19 H14A 109.5 . . ?
S2 C19 H14B 109.5 . . ?
S2 C19 H14C 109.5 . . ?
H14A C19 H14B 109.5 . . ?
H14A C19 H14C 109.5 . . ?
H14B C19 H14C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au N1 C1 N2 2(2) . . . . ?
Au N1 C2 C7 82.6(11) . . . . ?
Au N1 C2 C3 -100.1(11) . . . . ?
Au N2 C1 N1 -2(2) 19_666 . . . ?
Au N2 C11 C12 97.9(9) 19_666 . . . ?
Au N2 C11 C16 -76.2(12) 19_666 . . . ?
S1 C5 C4 C3 179.6(8) . . . . ?
S2 C14 C15 C16 178.7(8) . . . . ?
N1 C2 C7 C6 177.3(10) . . . . ?
N1 C2 C7 C8 -6.2(14) . . . . ?
N1 C2 C3 C4 -177.3(10) . . . . ?
N1 C2 C3 C9 7.2(17) . . . . ?
N2 C11 C12 C13 -174.2(10) . . . . ?
N2 C11 C12 C18 3.1(15) . . . . ?
N2 C11 C16 C15 174.1(11) . . . . ?
N2 C11 C16 C17 -4.4(13) . . . . ?
C1 N1 C2 C7 -96.3(15) . . . . ?
C1 N1 C2 C3 81.0(15) . . . . ?
C1 N2 C11 C12 -84.1(13) . . . . ?
C1 N2 C11 C16 101.7(12) . . . . ?
C2 N1 C1 N2 -178.7(15) . . . . ?
C2 C7 C6 C5 0.0 . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C7 C2 C3 C9 -175.4(16) . . . . ?
C7 C6 C5 S1 -179.5(9) . . . . ?
C7 C6 C5 C4 0.0 . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C5 C4 C3 C9 175.9(15) . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C3 C2 C7 C8 176.5(14) . . . . ?
C8 C7 C6 C5 -176.4(14) . . . . ?
C10 S1 C5 C6 -4.8(14) . . . . ?
C10 S1 C5 C4 175.6(12) . . . . ?
C11 N2 C1 N1 179.8(14) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
C12 C11 C16 C17 -178.4(12) . . . . ?
C12 C13 C14 S2 -178.7(8) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C11 0.0 . . . . ?
C14 C15 C16 C17 178.4(12) . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
C16 C11 C12 C18 177.3(15) . . . . ?
C18 C12 C13 C14 -177.4(14) . . . . ?
C19 S2 C14 C13 175.2(7) . . . . ?
C19 S2 C14 C15 -3.5(9) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 546 electrons were 
found in a volume of 2925A^3 in 1 void per unit cell. 
This is consistent with the presence of 0.333 molecules
of toluene and 0.333 molecules of THF per Formula Unit 
which account for 540 electrons per unit cell.
The solvent molecules are completely disordered along
channel like voids. Content was optimized based on
NMR studies.
;
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 0.000 0.000 -0.874 975.4 182.2 '1.998 toluene,1.998 thf'
2 0.333 0.667 -0.426 975.4 182.2 '1.998 toluene,1.998 thf'
3 0.667 0.333 -0.760 975.4 182.2 '1.998 toluene,1.998 thf'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT973_fkm072tolsv         
;
PROBLEM: Check Calcd Positive Resid. Density on        Au       1.65 eA-3  
RESPONSE: All tested crystals were twinned. Via STOE twin integration a
single domain could be separated and was used for refinement.
;
####################################################################### 
# 
# 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_fk024c2c
_database_code_depnum_ccdc_archive 'CCDC 2120941'
loop_
_audit_author_name
_audit_author_address
' Michael T. Gamer'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2021-11-08 deposited with the CCDC.	2022-02-25 downloaded from the CCDC.
;
_audit_creation_date             2021-02-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3

#===================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H46 Au2 N4'
_chemical_formula_sum            'C38 H46 Au2 N4'
_chemical_formula_weight         952.72
_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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.050(3)
_cell_length_b                   11.1793(13)
_cell_length_c                   17.033(3)
_cell_angle_alpha                90
_cell_angle_beta                 120.173(19)
_cell_angle_gamma                90
_cell_volume                     3465.2(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18437
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.56
_cell_measurement_theta_min      1.95
_shelx_estimated_absorpt_T_max   0.360
_shelx_estimated_absorpt_T_min   0.160
_exptl_absorpt_coefficient_mu    8.489
_exptl_absorpt_correction_T_max  0.3099
_exptl_absorpt_correction_T_min  0.1034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orangish
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.251
_exptl_crystal_size_min          0.151
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12658
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.474
_diffrn_reflns_theta_min         2.138
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE image plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'two-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.5mm monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube, 12x0.4mm long-fine focus'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4130
_reflns_number_total             4809
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.231
_refine_diff_density_min         -1.695
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         4809
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0287
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0469P)²+3.1696P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0731
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C6(H6), C13(H13), C15(H15)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C17(H17A,H17B,H17C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_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
Au Au 0.72877(2) 0.33196(2) 0.54160(2) 0.02051(6) Uani 1 1 d . . . . .
N1 N 0.64553(17) 0.3665(3) 0.41441(19) 0.0216(6) Uani 1 1 d . . . . .
N2 N 0.68216(16) 0.2249(3) 0.34199(19) 0.0223(6) Uani 1 1 d . . . . .
C1 C 0.6389(2) 0.3082(3) 0.3425(2) 0.0214(7) Uani 1 1 d . . . . .
H1 H 0.598181 0.329522 0.285293 0.026 Uiso 1 1 calc R . . . .
C2 C 0.58510(19) 0.4415(3) 0.3989(2) 0.0210(7) Uani 1 1 d . . . . .
C3 C 0.5892(2) 0.5646(3) 0.3902(3) 0.0261(8) Uani 1 1 d . . . . .
C4 C 0.5295(2) 0.6346(4) 0.3754(3) 0.0300(8) Uani 1 1 d . . . . .
H4 H 0.531101 0.718292 0.366920 0.036 Uiso 1 1 calc R . . . .
C5 C 0.4680(2) 0.5862(3) 0.3727(3) 0.0279(8) Uani 1 1 d . . . . .
C6 C 0.4664(2) 0.4648(3) 0.3850(3) 0.0265(8) Uani 1 1 d . . . . .
H6 H 0.425015 0.430689 0.384812 0.032 Uiso 1 1 calc R . . . .
C7 C 0.5242(2) 0.3907(3) 0.3977(2) 0.0237(7) Uani 1 1 d . . . . .
C8 C 0.6570(3) 0.6197(4) 0.3951(4) 0.0421(11) Uani 1 1 d . . . . .
H8A H 0.699529 0.606830 0.455753 0.063 Uiso 1 1 calc GR . . . .
H8B H 0.649210 0.705701 0.382950 0.063 Uiso 1 1 calc GR . . . .
H8C H 0.666074 0.582075 0.349616 0.063 Uiso 1 1 calc GR . . . .
C9 C 0.4037(3) 0.6641(4) 0.3552(4) 0.0422(11) Uani 1 1 d . . . . .
H9A H 0.419694 0.747635 0.368544 0.063 Uiso 1 1 calc GR . . . .
H9B H 0.384495 0.638451 0.394408 0.063 Uiso 1 1 calc GR . . . .
H9C H 0.364978 0.656809 0.291471 0.063 Uiso 1 1 calc GR . . . .
C10 C 0.5213(2) 0.2580(4) 0.4106(3) 0.0340(9) Uani 1 1 d . . . . .
H10A H 0.513074 0.216024 0.355753 0.051 Uiso 1 1 calc GR . . . .
H10B H 0.481046 0.240038 0.421930 0.051 Uiso 1 1 calc GR . . . .
H10C H 0.567938 0.231591 0.462544 0.051 Uiso 1 1 calc GR . . . .
C11 C 0.6668(2) 0.1806(3) 0.2542(2) 0.0197(7) Uani 1 1 d . . . . .
C12 C 0.69110(19) 0.2464(3) 0.2041(2) 0.0217(7) Uani 1 1 d . . . . .
C13 C 0.6761(2) 0.2013(4) 0.1201(3) 0.0242(7) Uani 1 1 d . . . . .
H13 H 0.692205 0.244954 0.085456 0.029 Uiso 1 1 calc R . . . .
C14 C 0.6383(2) 0.0945(3) 0.0855(2) 0.0237(7) Uani 1 1 d . . . . .
C15 C 0.6149(2) 0.0334(3) 0.1367(2) 0.0205(7) Uani 1 1 d . . . . .
H15 H 0.588329 -0.038878 0.113159 0.025 Uiso 1 1 calc R . . . .
C16 C 0.62860(19) 0.0731(3) 0.2215(2) 0.0188(6) Uani 1 1 d . . . . .
C17 C 0.7334(2) 0.3613(4) 0.2406(3) 0.0324(9) Uani 1 1 d . . . . .
H17A H 0.745899 0.394114 0.196710 0.049 Uiso 1 1 calc GR . . . .
H17B H 0.778620 0.345354 0.298159 0.049 Uiso 1 1 calc GR . . . .
H17C H 0.703239 0.419074 0.250722 0.049 Uiso 1 1 calc GR . . . .
C18 C 0.6239(3) 0.0463(4) -0.0041(3) 0.0358(10) Uani 1 1 d . . . . .
H18A H 0.631536 0.109770 -0.038185 0.054 Uiso 1 1 calc GR . . . .
H18B H 0.573156 0.017545 -0.038765 0.054 Uiso 1 1 calc GR . . . .
H18C H 0.657723 -0.019995 0.006204 0.054 Uiso 1 1 calc GR . . . .
C19 C 0.6043(2) 0.0031(4) 0.2765(3) 0.0319(8) Uani 1 1 d . . . . .
H19A H 0.575276 -0.065845 0.241218 0.048 Uiso 1 1 calc GR . . . .
H19B H 0.574303 0.054118 0.291869 0.048 Uiso 1 1 calc GR . . . .
H19C H 0.647537 -0.024770 0.332367 0.048 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au Au 2.7277(4) 7_656 ?
Au N1 2.024(3) . ?
Au N2 2.028(3) 7_656 ?
N1 C1 1.331(4) . ?
N1 C2 1.432(4) . ?
N2 C1 1.306(5) . ?
N2 C11 1.448(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.392(5) . ?
C2 C7 1.392(5) . ?
C3 C4 1.392(6) . ?
C3 C8 1.517(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(6) . ?
C5 C6 1.376(6) . ?
C5 C9 1.510(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.396(5) . ?
C7 C10 1.505(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.405(5) . ?
C11 C16 1.396(5) . ?
C12 C13 1.395(5) . ?
C12 C17 1.507(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.390(5) . ?
C14 C15 1.379(5) . ?
C14 C18 1.498(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.397(5) . ?
C16 C19 1.492(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Au Au 84.58(8) . 7_656 ?
N1 Au N2 169.66(12) . 7_656 ?
N2 Au Au 85.08(8) 7_656 7_656 ?
C1 N1 Au 121.7(2) . . ?
C1 N1 C2 116.4(3) . . ?
C2 N1 Au 121.3(2) . . ?
C1 N2 Au 121.4(2) . 7_656 ?
C1 N2 C11 117.1(3) . . ?
C11 N2 Au 121.3(2) . 7_656 ?
N1 C1 H1 116.4 . . ?
N2 C1 N1 127.2(3) . . ?
N2 C1 H1 116.4 . . ?
C3 C2 N1 120.0(4) . . ?
C3 C2 C7 120.5(3) . . ?
C7 C2 N1 119.3(3) . . ?
C2 C3 C4 118.4(4) . . ?
C2 C3 C8 120.2(4) . . ?
C4 C3 C8 121.4(4) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 C3 122.1(4) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 C9 120.9(4) . . ?
C6 C5 C4 118.4(3) . . ?
C6 C5 C9 120.7(4) . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.5(4) . . ?
C7 C6 H6 119.2 . . ?
C2 C7 C6 119.0(3) . . ?
C2 C7 C10 120.3(3) . . ?
C6 C7 C10 120.8(3) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N2 119.2(3) . . ?
C16 C11 N2 119.4(3) . . ?
C16 C11 C12 121.4(3) . . ?
C11 C12 C17 121.0(3) . . ?
C13 C12 C11 118.0(3) . . ?
C13 C12 C17 120.9(4) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 C12 122.1(3) . . ?
C14 C13 H13 118.9 . . ?
C13 C14 C18 121.4(4) . . ?
C15 C14 C13 117.8(3) . . ?
C15 C14 C18 120.8(4) . . ?
C14 C15 H15 118.5 . . ?
C14 C15 C16 123.0(3) . . ?
C16 C15 H15 118.5 . . ?
C11 C16 C15 117.6(3) . . ?
C11 C16 C19 120.7(3) . . ?
C15 C16 C19 121.7(3) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

_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_fkp014b
_database_code_depnum_ccdc_archive 'CCDC 2120942'
loop_
_audit_author_name
_audit_author_address
' Michael T. Gamer'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2021-11-08 deposited with the CCDC.	2022-02-25 downloaded from the CCDC.
;
_audit_creation_date             2021-11-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3

#===================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H54 Au2 N4, 2(C4 H8 O)'
_chemical_formula_sum            'C66 H70 Au2 N4 O2'
_chemical_formula_weight         1345.19
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.3524(3)
_cell_length_b                   18.6578(6)
_cell_length_c                   9.9186(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.188(2)
_cell_angle_gamma                90
_cell_volume                     2754.44(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    46252
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.66
_cell_measurement_theta_min      1.75
_shelx_estimated_absorpt_T_max   0.572
_shelx_estimated_absorpt_T_min   0.239
_exptl_absorpt_coefficient_mu    5.369
_exptl_absorpt_correction_T_max  0.5242
_exptl_absorpt_correction_T_min  0.1955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.373
_exptl_crystal_size_mid          0.263
_exptl_crystal_size_min          0.117
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            34907
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.572
_diffrn_reflns_theta_min         1.750
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6359
_reflns_number_total             7686
_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       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
'X-Area Integrate 1.71.0.0 (STOE, 2016) X-Area X-Red32 1.63.2.0 (STOE, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.002
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         7686
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0229
_refine_ls_restrained_S_all      1.017
_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)+(0.0392P)²+0.7992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0600
_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
2. Restrained distances
 C33B-O1A \\sim O1A-C30A \\sim C30A-C31A
 with sigma of 0.02
 C32A-C33B \\sim C32A-C31A
 with sigma of 0.02
 C32A-O1A \\sim C32A-C30A
 with sigma of 0.04
 O1A-C31A \\sim C33B-C30A
 with sigma of 0.04
 C33A-C32B \\sim C32B-C31B \\sim C31B-C30B
 with sigma of 0.02
 O1B-C33A \\sim O1B-C30B
 with sigma of 0.02
 O1B-C32B \\sim O1B-C31B
 with sigma of 0.04
 C32B-C30B \\sim C33A-C31B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O1A \\sim C30A \\sim C31A \\sim C32A \\sim C33B: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
O1B \\sim C30B \\sim C31B \\sim C32B \\sim C33A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 O1A, C30A, C31A, C32A, C33B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1B, C30B, C31B, C32B, C33A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O1A(0.5) C30A(0.5) H30a(0.5) H30b(0.5) C31A(0.5) H31a(0.5)
 H31b(0.5) C32A(0.5) H32a(0.5) H32b(0.5) C33B(0.5) H33a(0.5) H33b(0.5) O1B(0.5)
 C30B(0.5) H30c(0.5) H30d(0.5) C31B(0.5) H31c(0.5) H31d(0.5) C32B(0.5)
 H32c(0.5) H32d(0.5) C33A(0.5) H33c(0.5) H33d(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C30A(H30a,H30b), C31A(H31a,H31b), C32A(H32a,H32b), C33B(H33a,H33b), C30B(H30c,
 H30d), C31B(H31c,H31d), C32B(H32c,H32d), C33A(H33c,H33d)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C18(H18), C20(H20), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28)
6.c Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c), C15(H15a,H15b,H15c), C22(H22a,H22b,H22c), C29(H29a,H29b,
 H29c)
;
_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 0.51231(2) 0.44249(2) 0.42108(2) 0.01891(4) Uani 1 1 d . . . . .
N1 N 0.38575(14) 0.41519(11) 0.4287(2) 0.0207(4) Uani 1 1 d . . . . .
C1 C 0.33864(18) 0.45506(13) 0.4959(3) 0.0198(5) Uani 1 1 d . . . . .
H1 H 0.279671 0.438766 0.493637 0.024 Uiso 1 1 calc R . . . .
N2 N 0.36424(14) 0.51470(11) 0.5655(2) 0.0198(4) Uani 1 1 d . . . . .
C2 C 0.33904(18) 0.35514(13) 0.3523(3) 0.0212(5) Uani 1 1 d . . . . .
C3 C 0.35498(17) 0.28584(13) 0.4074(3) 0.0205(5) Uani 1 1 d . . . . .
C4 C 0.30677(17) 0.22902(13) 0.3341(3) 0.0211(5) Uani 1 1 d . . . . .
H4 H 0.317514 0.181861 0.370498 0.025 Uiso 1 1 calc R . . . .
C5 C 0.24314(17) 0.23944(13) 0.2088(3) 0.0200(5) Uani 1 1 d . . . . .
C6 C 0.18782(17) 0.17946(13) 0.1337(3) 0.0206(5) Uani 1 1 d . . . . .
C7 C 0.15669(17) 0.18030(13) -0.0111(3) 0.0217(5) Uani 1 1 d . . . . .
H7 H 0.172110 0.219369 -0.062101 0.026 Uiso 1 1 calc R . . . .
C8 C 0.10392(18) 0.12552(14) -0.0816(3) 0.0239(5) Uani 1 1 d . . . . .
H8 H 0.083276 0.127255 -0.180005 0.029 Uiso 1 1 calc R . . . .
C9 C 0.0812(2) 0.06798(14) -0.0082(3) 0.0277(6) Uani 1 1 d . . . . .
H9 H 0.045644 0.029892 -0.056315 0.033 Uiso 1 1 calc R . . . .
C10 C 0.1107(2) 0.06640(13) 0.1357(3) 0.0279(6) Uani 1 1 d . . . . .
H10 H 0.094304 0.027592 0.186414 0.033 Uiso 1 1 calc R . . . .
C11 C 0.16391(19) 0.12137(14) 0.2055(3) 0.0245(5) Uani 1 1 d . . . . .
H11 H 0.184460 0.119422 0.303904 0.029 Uiso 1 1 calc R . . . .
C12 C 0.23030(18) 0.30896(13) 0.1557(3) 0.0222(5) Uani 1 1 d . . . . .
H12 H 0.187763 0.317021 0.069747 0.027 Uiso 1 1 calc R . . . .
C13 C 0.27826(19) 0.36663(13) 0.2254(3) 0.0233(5) Uani 1 1 d . . . . .
C14 C 0.2616(2) 0.44121(14) 0.1636(3) 0.0322(6) Uani 1 1 d . . . . .
H14A H 0.222289 0.467685 0.210231 0.048 Uiso 1 1 calc GR . . . .
H14B H 0.232910 0.437558 0.064037 0.048 Uiso 1 1 calc GR . . . .
H14C H 0.319007 0.466561 0.176475 0.048 Uiso 1 1 calc GR . . . .
C15 C 0.42119(19) 0.27396(14) 0.5455(3) 0.0258(5) Uani 1 1 d . . . . .
H15A H 0.399270 0.297466 0.619167 0.039 Uiso 1 1 calc GR . . . .
H15B H 0.479560 0.294268 0.542484 0.039 Uiso 1 1 calc GR . . . .
H15C H 0.427754 0.222443 0.564480 0.039 Uiso 1 1 calc GR . . . .
C16 C 0.30324(18) 0.54503(13) 0.6396(3) 0.0205(5) Uani 1 1 d . . . . .
C17 C 0.31881(18) 0.53193(14) 0.7832(3) 0.0218(5) Uani 1 1 d . . . . .
C18 C 0.26020(19) 0.56154(13) 0.8547(3) 0.0229(5) Uani 1 1 d . . . . .
H18 H 0.270443 0.552940 0.951760 0.027 Uiso 1 1 calc R . . . .
C19 C 0.18731(18) 0.60316(13) 0.7893(3) 0.0224(5) Uani 1 1 d . . . . .
C20 C 0.17358(18) 0.61564(13) 0.6470(3) 0.0230(5) Uani 1 1 d . . . . .
H20 H 0.124134 0.644342 0.600777 0.028 Uiso 1 1 calc R . . . .
C21 C 0.23046(19) 0.58714(14) 0.5709(3) 0.0234(5) Uani 1 1 d . . . . .
C22 C 0.2107(2) 0.59974(16) 0.4157(3) 0.0308(6) Uani 1 1 d . . . . .
H22A H 0.266016 0.613883 0.390222 0.046 Uiso 1 1 calc GR . . . .
H22B H 0.165882 0.637948 0.389709 0.046 Uiso 1 1 calc GR . . . .
H22C H 0.187287 0.555558 0.366500 0.046 Uiso 1 1 calc GR . . . .
C23 C 0.12459(18) 0.63242(14) 0.8694(3) 0.0244(5) Uani 1 1 d . . . . .
C24 C 0.1003(2) 0.59097(16) 0.9711(3) 0.0308(6) Uani 1 1 d . . . . .
H24 H 0.122797 0.543520 0.987677 0.037 Uiso 1 1 calc R . . . .
C25 C 0.0437(2) 0.61789(18) 1.0485(3) 0.0362(7) Uani 1 1 d . . . . .
H25 H 0.027738 0.588995 1.117565 0.043 Uiso 1 1 calc R . . . .
C26 C 0.0105(2) 0.68672(17) 1.0249(3) 0.0346(7) Uani 1 1 d . . . . .
H26 H -0.027407 0.705559 1.078980 0.041 Uiso 1 1 calc R . . . .
C27 C 0.0325(2) 0.72841(16) 0.9222(3) 0.0317(6) Uani 1 1 d . . . . .
H27 H 0.008679 0.775406 0.904273 0.038 Uiso 1 1 calc R . . . .
C28 C 0.08947(19) 0.70112(15) 0.8459(3) 0.0285(6) Uani 1 1 d . . . . .
H28 H 0.104751 0.729975 0.776134 0.034 Uiso 1 1 calc R . . . .
C29 C 0.3971(2) 0.48615(16) 0.8562(3) 0.0302(6) Uani 1 1 d . . . . .
H29A H 0.391698 0.438464 0.813508 0.045 Uiso 1 1 calc GR . . . .
H29B H 0.397312 0.481720 0.954710 0.045 Uiso 1 1 calc GR . . . .
H29C H 0.453344 0.508500 0.847806 0.045 Uiso 1 1 calc GR . . . .
O1A O 0.6318(3) 0.31569(19) 0.7006(4) 0.0242(7) Uani 0.5 1 d D U P A 1
C30A C 0.6750(7) 0.2578(4) 0.7884(8) 0.051(2) Uani 0.5 1 d D U P A 1
H30A H 0.741158 0.261901 0.806032 0.062 Uiso 0.5 1 calc R . P A 1
H30B H 0.656362 0.211018 0.743420 0.062 Uiso 0.5 1 calc R . P A 1
C31A C 0.6458(6) 0.2638(5) 0.9252(8) 0.0406(18) Uani 0.5 1 d D U P A 1
H31A H 0.617240 0.218681 0.944831 0.049 Uiso 0.5 1 calc R . P A 1
H31B H 0.698166 0.273868 1.003633 0.049 Uiso 0.5 1 calc R . P A 1
C32A C 0.5796(10) 0.3248(8) 0.9056(18) 0.028(2) Uani 0.5 1 d D U P A 1
H32A H 0.516980 0.307156 0.876155 0.034 Uiso 0.5 1 calc R . P A 1
H32B H 0.586906 0.353208 0.991886 0.034 Uiso 0.5 1 calc R . P A 1
C33B C 0.6044(8) 0.3679(7) 0.7925(15) 0.031(2) Uani 0.5 1 d D U P A 1
H33A H 0.552303 0.396157 0.740795 0.037 Uiso 0.5 1 calc R . P A 1
H33B H 0.654367 0.401106 0.832199 0.037 Uiso 0.5 1 calc R . P A 1
O1B O 0.6920(4) 0.3661(3) 0.8294(6) 0.0528(13) Uani 0.5 1 d D U P B 2
C30B C 0.7039(6) 0.2875(4) 0.8454(11) 0.055(2) Uani 0.5 1 d D U P B 2
H30C H 0.754552 0.276942 0.926194 0.067 Uiso 0.5 1 calc R . P B 2
H30D H 0.718588 0.267271 0.761289 0.067 Uiso 0.5 1 calc R . P B 2
C31B C 0.6187(6) 0.2529(5) 0.8665(11) 0.049(2) Uani 0.5 1 d D U P B 2
H31C H 0.588475 0.224197 0.784320 0.058 Uiso 0.5 1 calc R . P B 2
H31D H 0.631616 0.221710 0.949840 0.058 Uiso 0.5 1 calc R . P B 2
C32B C 0.5623(10) 0.3169(8) 0.886(2) 0.032(3) Uani 0.5 1 d D U P B 2
H32C H 0.574103 0.330836 0.984781 0.038 Uiso 0.5 1 calc R . P B 2
H32D H 0.497416 0.306723 0.850197 0.038 Uiso 0.5 1 calc R . P B 2
C33A C 0.5927(10) 0.3751(9) 0.800(2) 0.050(4) Uani 0.5 1 d D U P B 2
H33C H 0.564457 0.368789 0.700042 0.060 Uiso 0.5 1 calc R . P B 2
H33D H 0.576998 0.423220 0.829458 0.060 Uiso 0.5 1 calc R . P B 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 Au1 2.73656(17) 3_666 ?
Au1 N1 2.028(2) . ?
Au1 N2 2.031(2) 3_666 ?
N1 C1 1.326(3) . ?
N1 C2 1.441(3) . ?
C1 N2 1.318(3) . ?
N2 C16 1.440(3) . ?
C2 C3 1.402(4) . ?
C2 C13 1.387(4) . ?
C3 C4 1.391(3) . ?
C3 C15 1.509(4) . ?
C4 C5 1.393(4) . ?
C5 C6 1.489(3) . ?
C5 C12 1.396(3) . ?
C6 C7 1.398(3) . ?
C6 C11 1.395(3) . ?
C7 C8 1.383(4) . ?
C8 C9 1.389(4) . ?
C9 C10 1.388(4) . ?
C10 C11 1.386(4) . ?
C12 C13 1.389(3) . ?
C13 C14 1.517(4) . ?
C16 C17 1.407(4) . ?
C16 C21 1.399(4) . ?
C17 C18 1.390(3) . ?
C17 C29 1.508(4) . ?
C18 C19 1.386(4) . ?
C19 C20 1.395(4) . ?
C19 C23 1.494(3) . ?
C20 C21 1.392(3) . ?
C21 C22 1.513(4) . ?
C23 C24 1.392(4) . ?
C23 C28 1.388(4) . ?
C24 C25 1.387(4) . ?
C25 C26 1.380(4) . ?
C26 C27 1.388(4) . ?
C27 C28 1.386(4) . ?
O1A C30A 1.443(8) . ?
O1A C33B 1.464(13) . ?
C30A C31A 1.534(10) . ?
C31A C32A 1.506(15) . ?
C32A C33B 1.503(16) . ?
O1B C30B 1.482(9) . ?
O1B C33A 1.490(14) . ?
C30B C31B 1.519(11) . ?
C31B C32B 1.516(16) . ?
C32B C33A 1.518(16) . ?

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 Au1 84.71(6) . 3_666 ?
N1 Au1 N2 169.64(8) . 3_666 ?
N2 Au1 Au1 84.93(6) 3_666 3_666 ?
C1 N1 Au1 121.58(17) . . ?
C1 N1 C2 116.0(2) . . ?
C2 N1 Au1 122.25(16) . . ?
N2 C1 N1 127.4(2) . . ?
C1 N2 Au1 121.35(17) . 3_666 ?
C1 N2 C16 116.8(2) . . ?
C16 N2 Au1 121.67(16) . 3_666 ?
C3 C2 N1 119.7(2) . . ?
C13 C2 N1 119.6(2) . . ?
C13 C2 C3 120.7(2) . . ?
C2 C3 C15 120.2(2) . . ?
C4 C3 C2 118.7(2) . . ?
C4 C3 C15 121.1(2) . . ?
C3 C4 C5 121.8(2) . . ?
C4 C5 C6 122.0(2) . . ?
C4 C5 C12 118.0(2) . . ?
C12 C5 C6 119.9(2) . . ?
C7 C6 C5 121.0(2) . . ?
C11 C6 C5 121.2(2) . . ?
C11 C6 C7 117.8(2) . . ?
C8 C7 C6 121.5(2) . . ?
C7 C8 C9 119.8(3) . . ?
C10 C9 C8 119.7(2) . . ?
C11 C10 C9 120.1(3) . . ?
C10 C11 C6 121.1(3) . . ?
C13 C12 C5 121.6(2) . . ?
C2 C13 C12 119.3(2) . . ?
C2 C13 C14 121.2(2) . . ?
C12 C13 C14 119.5(3) . . ?
C17 C16 N2 118.6(2) . . ?
C21 C16 N2 120.9(2) . . ?
C21 C16 C17 120.5(2) . . ?
C16 C17 C29 120.1(2) . . ?
C18 C17 C16 118.5(2) . . ?
C18 C17 C29 121.3(2) . . ?
C19 C18 C17 122.2(2) . . ?
C18 C19 C20 118.1(2) . . ?
C18 C19 C23 120.5(2) . . ?
C20 C19 C23 121.3(2) . . ?
C21 C20 C19 121.7(2) . . ?
C16 C21 C22 121.3(2) . . ?
C20 C21 C16 118.9(2) . . ?
C20 C21 C22 119.7(2) . . ?
C24 C23 C19 120.3(2) . . ?
C28 C23 C19 121.5(2) . . ?
C28 C23 C24 118.2(2) . . ?
C25 C24 C23 121.0(3) . . ?
C26 C25 C24 119.9(3) . . ?
C25 C26 C27 120.0(3) . . ?
C28 C27 C26 119.7(3) . . ?
C27 C28 C23 121.2(3) . . ?
C30A O1A C33B 106.4(7) . . ?
O1A C30A C31A 106.7(6) . . ?
C32A C31A C30A 106.0(8) . . ?
C33B C32A C31A 102.4(11) . . ?
O1A C33B C32A 105.8(9) . . ?
C30B O1B C33A 103.1(9) . . ?
O1B C30B C31B 110.3(6) . . ?
C32B C31B C30B 102.7(7) . . ?
C31B C32B C33A 103.4(11) . . ?
O1B C33A C32B 104.5(11) . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_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_fkp050a
_database_code_depnum_ccdc_archive 'CCDC 2120944'
loop_
_audit_author_name
_audit_author_address
' Michael T. Gamer'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2021-11-08 deposited with the CCDC.	2022-02-25 downloaded from the CCDC.
;
_audit_creation_date             2021-07-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3

_audit_contact_author            
;
      Prof. Dr. Peter W. Roesky
      Karlsruher Institut fuer Technologie (KIT), CS
      Institut fuer Anorganische Chemie (AOC)
      Lehrstuhl fuer Anorganische Funktionsmaterialien
      Engesserstr. 15, Geb. 30.45
      76131 Karlsruhe 
      Bundesrepublik Deutschland
;
_audit_contact_letter            
;

;
#==============================================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H46 Au2 N4 O8, 1[C7H8]'
_chemical_formula_sum            'C42 H46 Au2 N4 O8'
_chemical_formula_weight         1128.76
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.1610(3)
_cell_length_b                   12.6256(6)
_cell_length_c                   12.9627(7)
_cell_angle_alpha                83.032(4)
_cell_angle_beta                 78.583(4)
_cell_angle_gamma                83.304(4)
_cell_volume                     1135.13(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    20580
_cell_measurement_temperature    160
_cell_measurement_theta_max      31.75
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.506
_exptl_absorpt_correction_T_max  0.0019
_exptl_absorpt_correction_T_min  0.0007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             548
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
8 7 9 0.0410
-3 -5 -6 0.0422
-3 3 9 0.0225
4 -4 -9 0.0229
2 -9 7 0.0328
-3 9 -8 0.0294

_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.071
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.872
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15857
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.709
_diffrn_reflns_theta_min         2.175
_diffrn_ambient_temperature      160
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_details      
;
 717 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo GeniX 3D HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5763
_reflns_number_total             6716
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.161.0 (STOE, 2020)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.0.0 (STOE, 2020)
X-Area LANA 1.78.0.0 (STOE, 2020)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.891
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6716
_refine_ls_number_restraints     156
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0210
_refine_ls_restrained_S_all      0.962
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0227P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0426
_refine_ls_wR_factor_ref         0.0434
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
O3A \\sim O4A \\sim C12A \\sim C13A \\sim C14A \\sim C15A \\sim C16A \\sim C17A
\\sim C18A \\sim C19A \\sim C20A \\sim C21A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
O3B \\sim O4B \\sim C12B \\sim C13B \\sim C14B \\sim C15B \\sim C16B \\sim C17B
\\sim C18B \\sim C19B \\sim C20B \\sim C21B: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C21A) \\sim Ueq, Uanis(O4A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C12B) = Uanis(C12A)
Uanis(C13B) = Uanis(C13A)
3. Others
 Fixed Sof: O3B(0.5) O4B(0.5) C12B(0.5) C17B(0.5) C16B(0.5) H16B(0.5)
 C15B(0.5) C14B(0.5) H14B(0.5) C13B(0.5) C18B(0.5) H18A(0.5) H18B(0.5)
 H18C(0.5) C19B(0.5) H19A(0.5) H19B(0.5) H19C(0.5) C20B(0.5) C21B(0.5)
 H21A(0.5) H21B(0.5) H21C(0.5) O3A(0.5) O4A(0.5) C12A(0.5) C17A(0.5) C16A(0.5)
 H16A(0.5) C15A(0.5) C14A(0.5) H14A(0.5) C13A(0.5) C18A(0.5) H18D(0.5)
 H18E(0.5) H18F(0.5) C19A(0.5) H19D(0.5) H19E(0.5) H19F(0.5) C20A(0.5)
 C21A(0.5) H21D(0.5) H21E(0.5) H21F(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C6(H6), C16B(H16B), C14B(H14B), C16A(H16A), C14A(H14A)
4.b Fitted hexagon refined as free rotating group:
 C12B(C17B,C16B,C15B,C14B,C13B), C12A(C17A,C16A,C15A,C14A,C13A)
4.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C18B(H18A,H18B,H18C),
 C19B(H19A,H19B,H19C), C21B(H21A,H21B,H21C), C18A(H18D,H18E,H18F), C19A(H19D,
 H19E,H19F), C21A(H21D,H21E,H21F)
;
_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
Au Au 1.07376(2) -0.03771(2) 0.58780(2) 0.02342(3) Uani 1 1 d . . . . .
O1 O 0.4489(3) 0.61493(15) 0.29666(18) 0.0450(5) Uani 1 1 d . . . . .
O2 O 0.2537(3) 0.50109(15) 0.26524(16) 0.0390(5) Uani 1 1 d . . . . .
N1 N 0.9163(3) 0.09163(16) 0.65114(17) 0.0257(4) Uani 1 1 d . . . . .
N2 N 0.7899(3) 0.15803(16) 0.49843(17) 0.0249(4) Uani 1 1 d . . . . .
C1 C 0.8116(3) 0.16131(19) 0.5972(2) 0.0252(5) Uani 1 1 d . . . . .
H1 H 0.746150 0.218789 0.631832 0.030 Uiso 1 1 calc R . . . .
C2 C 0.6914(3) 0.25035(18) 0.44989(19) 0.0231(5) Uani 1 1 d . . . . .
C3 C 0.5329(3) 0.23733(18) 0.4062(2) 0.0242(5) Uani 1 1 d . . . . .
C4 C 0.4417(3) 0.32701(19) 0.3574(2) 0.0278(5) Uani 1 1 d . . . . .
H4 H 0.336846 0.319242 0.327517 0.033 Uiso 1 1 calc R . . . .
C5 C 0.5038(4) 0.42842(19) 0.3521(2) 0.0282(5) Uani 1 1 d . . . . .
C6 C 0.6643(4) 0.43899(19) 0.3935(2) 0.0295(5) Uani 1 1 d . . . . .
H6 H 0.707137 0.506402 0.389445 0.035 Uiso 1 1 calc R . . . .
C7 C 0.7620(3) 0.3513(2) 0.4407(2) 0.0269(5) Uani 1 1 d . . . . .
C8 C 0.9441(4) 0.3649(2) 0.4778(2) 0.0358(6) Uani 1 1 d . . . . .
H8A H 0.915480 0.374142 0.551834 0.054 Uiso 1 1 calc GR . . . .
H8B H 0.999852 0.426772 0.438885 0.054 Uiso 1 1 calc GR . . . .
H8C H 1.032612 0.302400 0.466081 0.054 Uiso 1 1 calc GR . . . .
C9 C 0.4623(4) 0.12899(19) 0.4101(2) 0.0309(6) Uani 1 1 d . . . . .
H9A H 0.551197 0.086311 0.362448 0.046 Uiso 1 1 calc GR . . . .
H9B H 0.339362 0.137508 0.389484 0.046 Uiso 1 1 calc GR . . . .
H9C H 0.451285 0.094026 0.480720 0.046 Uiso 1 1 calc GR . . . .
C10 C 0.4046(4) 0.5250(2) 0.3025(2) 0.0337(6) Uani 1 1 d . . . . .
C11 C 0.1504(5) 0.5894(2) 0.2127(3) 0.0492(8) Uani 1 1 d . . . . .
H11A H 0.239554 0.632887 0.166168 0.074 Uiso 1 1 calc GR . . . .
H11B H 0.071922 0.631887 0.264419 0.074 Uiso 1 1 calc GR . . . .
H11C H 0.070878 0.562194 0.172378 0.074 Uiso 1 1 calc GR . . . .
O3B O 0.7414(11) 0.1573(7) 1.1477(7) 0.072(2) Uani 0.5 1 d . U P A 2
O4B O 1.0136(8) 0.2303(5) 1.0922(5) 0.0371(12) Uani 0.5 1 d . U P A 2
C12B C 0.9106(16) 0.1105(10) 0.7593(5) 0.0276(7) Uani 0.5 1 d . U P A 2
C17B C 0.7500(12) 0.0891(6) 0.8356(7) 0.0346(18) Uani 0.5 1 d G U P A 2
C16B C 0.7420(8) 0.1093(5) 0.9396(6) 0.0367(16) Uani 0.5 1 d G U P A 2
H16B H 0.634580 0.094951 0.990637 0.044 Uiso 0.5 1 calc R . P A 2
C15B C 0.8947(9) 0.1509(6) 0.9671(6) 0.0308(16) Uani 0.5 1 d G U P A 2
C14B C 1.0553(10) 0.1723(9) 0.8908(9) 0.0283(17) Uani 0.5 1 d G U P A 2
H14B H 1.157376 0.200109 0.909215 0.034 Uiso 0.5 1 calc R . P A 2
C13B C 1.0632(14) 0.1521(11) 0.7869(8) 0.0285(9) Uani 0.5 1 d G U P A 2
C18B C 0.5861(13) 0.0367(7) 0.8104(9) 0.045(2) Uani 0.5 1 d . U P A 2
H18A H 0.556200 0.069340 0.744043 0.067 Uiso 0.5 1 calc GR . P A 2
H18B H 0.475608 0.046061 0.865278 0.067 Uiso 0.5 1 calc GR . P A 2
H18C H 0.622779 -0.038451 0.805897 0.067 Uiso 0.5 1 calc GR . P A 2
C19B C 1.237(2) 0.1754(9) 0.7048(9) 0.032(2) Uani 0.5 1 d . U P A 2
H19A H 1.294414 0.110327 0.675677 0.048 Uiso 0.5 1 calc GR . P A 2
H19B H 1.327295 0.204271 0.736822 0.048 Uiso 0.5 1 calc GR . P A 2
H19C H 1.200293 0.226432 0.649513 0.048 Uiso 0.5 1 calc GR . P A 2
C20B C 0.8710(12) 0.1753(8) 1.0782(8) 0.0388(18) Uani 0.5 1 d . U P A 2
C21B C 0.9974(11) 0.2612(7) 1.1985(6) 0.0432(16) Uani 0.5 1 d . U P A 2
H21A H 1.095908 0.306449 1.199174 0.065 Uiso 0.5 1 calc GR . P A 2
H21B H 1.011413 0.198140 1.246814 0.065 Uiso 0.5 1 calc GR . P A 2
H21C H 0.874300 0.299364 1.219535 0.065 Uiso 0.5 1 calc GR . P A 2
O3A O 0.8362(12) 0.1235(6) 1.1471(6) 0.061(2) Uani 0.5 1 d . U P A 1
O4A O 1.0938(10) 0.2124(7) 1.0802(7) 0.063(2) Uani 0.5 1 d . U P A 1
C12A C 0.9280(16) 0.1069(10) 0.7557(6) 0.0276(7) Uani 0.5 1 d . U P A 1
C17A C 0.7959(11) 0.0661(6) 0.8405(7) 0.0299(16) Uani 0.5 1 d G U P A 1
C16A C 0.8086(8) 0.0810(5) 0.9433(6) 0.0356(15) Uani 0.5 1 d G U P A 1
H16A H 0.720201 0.053679 0.999952 0.043 Uiso 0.5 1 calc R . P A 1
C15A C 0.9534(9) 0.1368(7) 0.9613(7) 0.0355(18) Uani 0.5 1 d G U P A 1
C14A C 1.0855(12) 0.1776(9) 0.8766(10) 0.037(2) Uani 0.5 1 d G U P A 1
H14A H 1.182334 0.214955 0.888698 0.044 Uiso 0.5 1 calc R . P A 1
C13A C 1.0728(16) 0.1627(11) 0.7738(8) 0.0285(9) Uani 0.5 1 d G U P A 1
C18A C 0.6444(13) -0.0003(8) 0.8226(9) 0.044(2) Uani 0.5 1 d . U P A 1
H18D H 0.691473 -0.036719 0.760351 0.067 Uiso 0.5 1 calc GR . P A 1
H18E H 0.531117 0.045721 0.813428 0.067 Uiso 0.5 1 calc GR . P A 1
H18F H 0.614570 -0.052078 0.882618 0.067 Uiso 0.5 1 calc GR . P A 1
C19A C 1.222(2) 0.2046(9) 0.6810(10) 0.036(2) Uani 0.5 1 d . U P A 1
H19D H 1.293508 0.145366 0.646595 0.054 Uiso 0.5 1 calc GR . P A 1
H19E H 1.307601 0.243847 0.706657 0.054 Uiso 0.5 1 calc GR . P A 1
H19F H 1.159004 0.251028 0.631453 0.054 Uiso 0.5 1 calc GR . P A 1
C20A C 0.9490(14) 0.1574(9) 1.0741(9) 0.051(2) Uani 0.5 1 d . U P A 1
C21A C 1.1039(17) 0.2365(10) 1.1854(9) 0.093(4) Uani 0.5 1 d . U P A 1
H21D H 1.235471 0.235576 1.191603 0.140 Uiso 0.5 1 calc GR . P A 1
H21E H 1.043637 0.183745 1.236963 0.140 Uiso 0.5 1 calc GR . P A 1
H21F H 1.039247 0.306195 1.197308 0.140 Uiso 0.5 1 calc GR . P A 1


_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
Au Au 2.7195(2) 2_756 ?
Au N1 2.0350(19) . ?
Au N2 2.0359(19) 2_756 ?
O1 C10 1.204(3) . ?
O2 C10 1.345(3) . ?
O2 C11 1.442(3) . ?
N1 C1 1.315(3) . ?
N1 C12B 1.442(8) . ?
N1 C12A 1.412(8) . ?
N2 C1 1.326(3) . ?
N2 C2 1.435(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.399(3) . ?
C2 C7 1.408(3) . ?
C3 C4 1.388(3) . ?
C3 C9 1.505(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.393(3) . ?
C5 C6 1.387(4) . ?
C5 C10 1.481(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.384(3) . ?
C7 C8 1.510(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
O3B C20B 1.180(12) . ?
O4B C20B 1.351(11) . ?
O4B C21B 1.456(10) . ?
C12B C17B 1.3900 . ?
C12B C13B 1.3900 . ?
C17B C16B 1.3900 . ?
C17B C18B 1.519(13) . ?
C16B H16B 0.9300 . ?
C16B C15B 1.3900 . ?
C15B C14B 1.3900 . ?
C15B C20B 1.483(12) . ?
C14B H14B 0.9300 . ?
C14B C13B 1.3900 . ?
C13B C19B 1.500(16) . ?
C18B H18A 0.9600 . ?
C18B H18B 0.9600 . ?
C18B H18C 0.9600 . ?
C19B H19A 0.9600 . ?
C19B H19B 0.9600 . ?
C19B H19C 0.9600 . ?
C21B H21A 0.9600 . ?
C21B H21B 0.9600 . ?
C21B H21C 0.9600 . ?
O3A C20A 1.188(14) . ?
O4A C20A 1.333(13) . ?
O4A C21A 1.450(13) . ?
C12A C17A 1.3900 . ?
C12A C13A 1.3900 . ?
C17A C16A 1.3900 . ?
C17A C18A 1.514(13) . ?
C16A H16A 0.9300 . ?
C16A C15A 1.3900 . ?
C15A C14A 1.3900 . ?
C15A C20A 1.509(14) . ?
C14A H14A 0.9300 . ?
C14A C13A 1.3900 . ?
C13A C19A 1.530(15) . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?
C21A H21D 0.9600 . ?
C21A H21E 0.9600 . ?
C21A H21F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Au Au 84.50(6) . 2_756 ?
N1 Au N2 169.87(8) . 2_756 ?
N2 Au Au 85.38(6) 2_756 2_756 ?
C10 O2 C11 116.1(2) . . ?
C1 N1 Au 122.35(17) . . ?
C1 N1 C12B 116.2(5) . . ?
C1 N1 C12A 120.2(5) . . ?
C12B N1 Au 121.4(5) . . ?
C12A N1 Au 117.4(5) . . ?
C1 N2 Au 121.07(16) . 2_756 ?
C1 N2 C2 117.2(2) . . ?
C2 N2 Au 121.04(16) . 2_756 ?
N1 C1 N2 126.7(2) . . ?
N1 C1 H1 116.6 . . ?
N2 C1 H1 116.6 . . ?
C3 C2 N2 119.2(2) . . ?
C3 C2 C7 120.8(2) . . ?
C7 C2 N2 119.9(2) . . ?
C2 C3 C9 121.5(2) . . ?
C4 C3 C2 118.5(2) . . ?
C4 C3 C9 120.0(2) . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.5(2) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C10 121.9(2) . . ?
C6 C5 C4 119.0(2) . . ?
C6 C5 C10 119.1(2) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.3(2) . . ?
C7 C6 H6 119.3 . . ?
C2 C7 C8 121.6(2) . . ?
C6 C7 C2 118.7(2) . . ?
C6 C7 C8 119.7(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 C10 O2 122.9(2) . . ?
O1 C10 C5 125.3(3) . . ?
O2 C10 C5 111.8(2) . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C20B O4B C21B 115.2(6) . . ?
C17B C12B N1 119.8(7) . . ?
C17B C12B C13B 120.0 . . ?
C13B C12B N1 120.2(7) . . ?
C12B C17B C18B 121.6(7) . . ?
C16B C17B C12B 120.0 . . ?
C16B C17B C18B 118.3(7) . . ?
C17B C16B H16B 120.0 . . ?
C17B C16B C15B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C16B C15B C20B 116.7(6) . . ?
C14B C15B C16B 120.0 . . ?
C14B C15B C20B 123.2(6) . . ?
C15B C14B H14B 120.0 . . ?
C15B C14B C13B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C12B C13B C19B 120.3(9) . . ?
C14B C13B C12B 120.0 . . ?
C14B C13B C19B 119.7(9) . . ?
C17B C18B H18A 109.5 . . ?
C17B C18B H18B 109.5 . . ?
C17B C18B H18C 109.5 . . ?
H18A C18B H18B 109.5 . . ?
H18A C18B H18C 109.5 . . ?
H18B C18B H18C 109.5 . . ?
C13B C19B H19A 109.5 . . ?
C13B C19B H19B 109.5 . . ?
C13B C19B H19C 109.5 . . ?
H19A C19B H19B 109.5 . . ?
H19A C19B H19C 109.5 . . ?
H19B C19B H19C 109.5 . . ?
O3B C20B O4B 121.2(9) . . ?
O3B C20B C15B 127.0(8) . . ?
O4B C20B C15B 111.6(7) . . ?
O4B C21B H21A 109.5 . . ?
O4B C21B H21B 109.5 . . ?
O4B C21B H21C 109.5 . . ?
H21A C21B H21B 109.5 . . ?
H21A C21B H21C 109.5 . . ?
H21B C21B H21C 109.5 . . ?
C20A O4A C21A 115.6(9) . . ?
C17A C12A N1 120.3(8) . . ?
C17A C12A C13A 120.0 . . ?
C13A C12A N1 119.7(8) . . ?
C12A C17A C18A 120.6(7) . . ?
C16A C17A C12A 120.0 . . ?
C16A C17A C18A 119.3(7) . . ?
C17A C16A H16A 120.0 . . ?
C17A C16A C15A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C16A C15A C20A 117.0(6) . . ?
C14A C15A C16A 120.0 . . ?
C14A C15A C20A 122.8(7) . . ?
C15A C14A H14A 120.0 . . ?
C13A C14A C15A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C12A C13A C19A 120.1(10) . . ?
C14A C13A C12A 120.0 . . ?
C14A C13A C19A 119.9(10) . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C13A C19A H19D 109.5 . . ?
C13A C19A H19E 109.5 . . ?
C13A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
O3A C20A O4A 125.5(11) . . ?
O3A C20A C15A 123.5(10) . . ?
O4A C20A C15A 110.9(9) . . ?
O4A C21A H21D 109.5 . . ?
O4A C21A H21E 109.5 . . ?
O4A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au N1 C1 N2 1.2(4) . . . . ?
Au N1 C12B C17B -104.2(6) . . . . ?
Au N1 C12B C13B 77.2(6) . . . . ?
Au N1 C12A C17A -93.3(7) . . . . ?
Au N1 C12A C13A 86.5(5) . . . . ?
Au N2 C1 N1 -0.5(4) 2_756 . . . ?
Au N2 C2 C3 63.8(3) 2_756 . . . ?
Au N2 C2 C7 -112.1(2) 2_756 . . . ?
N1 C12B C17B C16B -178.6(8) . . . . ?
N1 C12B C17B C18B 5.6(9) . . . . ?
N1 C12B C13B C14B 178.6(8) . . . . ?
N1 C12B C13B C19B -1.4(7) . . . . ?
N1 C12A C17A C16A 179.7(8) . . . . ?
N1 C12A C17A C18A 3.3(9) . . . . ?
N1 C12A C13A C14A -179.8(8) . . . . ?
N1 C12A C13A C19A -1.7(8) . . . . ?
N2 C2 C3 C4 -178.6(2) . . . . ?
N2 C2 C3 C9 0.7(4) . . . . ?
N2 C2 C7 C6 180.0(2) . . . . ?
N2 C2 C7 C8 2.0(4) . . . . ?
C1 N1 C12B C17B 74.5(8) . . . . ?
C1 N1 C12B C13B -104.1(4) . . . . ?
C1 N1 C12A C17A 88.8(8) . . . . ?
C1 N1 C12A C13A -91.4(5) . . . . ?
C1 N2 C2 C3 -125.6(3) . . . . ?
C1 N2 C2 C7 58.5(3) . . . . ?
C2 N2 C1 N1 -171.2(2) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C3 C2 C7 C6 4.1(4) . . . . ?
C3 C2 C7 C8 -173.9(2) . . . . ?
C3 C4 C5 C6 2.2(4) . . . . ?
C3 C4 C5 C10 -178.5(2) . . . . ?
C4 C5 C6 C7 -0.7(4) . . . . ?
C4 C5 C10 O1 178.9(3) . . . . ?
C4 C5 C10 O2 -0.1(4) . . . . ?
C5 C6 C7 C2 -2.4(4) . . . . ?
C5 C6 C7 C8 175.6(3) . . . . ?
C6 C5 C10 O1 -1.8(4) . . . . ?
C6 C5 C10 O2 179.2(2) . . . . ?
C7 C2 C3 C4 -2.7(4) . . . . ?
C7 C2 C3 C9 176.6(2) . . . . ?
C9 C3 C4 C5 -179.8(2) . . . . ?
C10 C5 C6 C7 180.0(2) . . . . ?
C11 O2 C10 O1 2.7(4) . . . . ?
C11 O2 C10 C5 -178.3(2) . . . . ?
C12B N1 C1 N2 -177.5(6) . . . . ?
C12B C17B C16B C15B 0.0 . . . . ?
C17B C12B C13B C14B 0.0 . . . . ?
C17B C12B C13B C19B -180.0(11) . . . . ?
C17B C16B C15B C14B 0.0 . . . . ?
C17B C16B C15B C20B 177.0(7) . . . . ?
C16B C15B C14B C13B 0.0 . . . . ?
C16B C15B C20B O3B 5.1(13) . . . . ?
C16B C15B C20B O4B -170.4(6) . . . . ?
C15B C14B C13B C12B 0.0 . . . . ?
C15B C14B C13B C19B 180.0(11) . . . . ?
C14B C15B C20B O3B -178.1(9) . . . . ?
C14B C15B C20B O4B 6.4(9) . . . . ?
C13B C12B C17B C16B 0.0 . . . . ?
C13B C12B C17B C18B -175.8(7) . . . . ?
C18B C17B C16B C15B 176.0(6) . . . . ?
C20B C15B C14B C13B -176.8(7) . . . . ?
C21B O4B C20B O3B 2.0(12) . . . . ?
C21B O4B C20B C15B 177.8(6) . . . . ?
C12A N1 C1 N2 178.9(6) . . . . ?
C12A C17A C16A C15A 0.0 . . . . ?
C17A C12A C13A C14A 0.0 . . . . ?
C17A C12A C13A C19A 178.1(11) . . . . ?
C17A C16A C15A C14A 0.0 . . . . ?
C17A C16A C15A C20A 175.3(7) . . . . ?
C16A C15A C14A C13A 0.0 . . . . ?
C16A C15A C20A O3A 4.4(12) . . . . ?
C16A C15A C20A O4A -179.3(6) . . . . ?
C15A C14A C13A C12A 0.0 . . . . ?
C15A C14A C13A C19A -178.1(11) . . . . ?
C14A C15A C20A O3A 179.5(8) . . . . ?
C14A C15A C20A O4A -4.1(10) . . . . ?
C13A C12A C17A C16A 0.0 . . . . ?
C13A C12A C17A C18A -176.4(6) . . . . ?
C18A C17A C16A C15A 176.5(6) . . . . ?
C20A C15A C14A C13A -175.0(7) . . . . ?
C21A O4A C20A O3A -3.5(15) . . . . ?
C21A O4A C20A C15A -179.8(8) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 43 electrons were 
found in a volume of 163 A^3 in 1 void per unit cell. 
This is consistent with the presence of a multiple 
disordered molecule of Toluene unit cell, which 
account for 50 electrons per unit cell.
;
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 -0.381 0.500 0.000 163.2 42.7 '1 Toluene'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
