# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_mo_dm16818_0m
_database_code_depnum_ccdc_archive 'CCDC 1528969'
_audit_update_record             
;
2017-01-22 deposited with the CCDC.
2018-05-09 downloaded from the CCDC.
;
_audit_creation_date             2016-12-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H64 Ag Au2 Cl N2 O P2, 2(C3 H6 O)'
_chemical_formula_sum            'C70 H76 Ag Au2 Cl N2 O3 P2'
_chemical_formula_weight         1592.52
_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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   13.8956(12)
_cell_length_b                   16.1336(14)
_cell_length_c                   16.6738(14)
_cell_angle_alpha                78.9410(10)
_cell_angle_beta                 78.141(2)
_cell_angle_gamma                65.151(2)
_cell_volume                     3296.1(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6164
_cell_measurement_temperature    130
_cell_measurement_theta_max      27.83
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.727
_shelx_estimated_absorpt_T_min   0.593
_exptl_absorpt_coefficient_mu    4.869
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0594 before and 0.0412 after correction.
The Ratio of minimum to maximum transmission is 0.8311.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0879
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33851
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.770
_diffrn_reflns_theta_min         1.631
_diffrn_ambient_temperature      130
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13706
_reflns_number_total             20197
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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         2.333
_refine_diff_density_min         -1.360
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         20197
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      0.969
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0260P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0866
_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 Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C23(H23), C26(H26)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21), C30(H30), C31(H31),
 C32(H32), C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C48(H48), C49(H49),
 C50(H50), C51(H51), C52(H52), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58),
  C60(H60), C61(H61), C62(H62), C63(H63), C64(H64)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C65(H65A,H65B,H65C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C),
 C70(H70A,H70B,H70C)
;
_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 0.94185(2) 0.27491(2) 0.36639(2) 0.01948(5) Uani 1 1 d . . . . .
Au2 Au 0.70630(2) 0.23646(2) 0.45136(2) 0.01962(5) Uani 1 1 d . . . . .
Ag1 Ag 0.81168(3) 0.34835(3) 0.02887(2) 0.02234(8) Uani 1 1 d . . . . .
Cl1 Cl 0.83199(12) 0.40849(10) -0.10869(7) 0.0348(3) Uani 1 1 d . . . . .
P1 P 1.05046(10) 0.25795(9) 0.45988(8) 0.0213(3) Uani 1 1 d . . . . .
P2 P 0.61141(10) 0.24011(9) 0.58051(7) 0.0212(3) Uani 1 1 d . . . . .
O1 O 0.6220(3) 0.2136(3) 0.2971(2) 0.0488(12) Uani 1 1 d . . . . .
N1 N 0.8591(3) 0.2945(3) 0.2051(2) 0.0183(8) Uani 1 1 d . . . . .
N2 N 0.7081(3) 0.2791(3) 0.1907(2) 0.0195(8) Uani 1 1 d . . . . .
C1 C 0.8410(4) 0.2754(3) 0.2931(3) 0.0173(9) Uani 1 1 d . . . . .
C2 C 0.7565(4) 0.2528(3) 0.3276(3) 0.0177(9) Uani 1 1 d . . . . .
C3 C 0.6894(4) 0.2455(3) 0.2757(3) 0.0249(11) Uani 1 1 d . . . . .
C4 C 0.7919(4) 0.3010(3) 0.1542(3) 0.0197(10) Uani 1 1 d . . . . .
C5 C 0.9590(4) 0.3057(4) 0.1684(3) 0.0279(12) Uani 1 1 d . . . . .
C6 C 1.0507(4) 0.2266(4) 0.1530(3) 0.0347(13) Uani 1 1 d . . . . .
C7 C 1.1449(5) 0.2383(5) 0.1178(3) 0.052(2) Uani 1 1 d . . . . .
H7 H 1.208394 0.185958 0.105056 0.062 Uiso 1 1 calc R . . . .
C8 C 1.1480(6) 0.3239(6) 0.1011(4) 0.057(2) Uani 1 1 d . . . . .
H8 H 1.213136 0.330409 0.077735 0.068 Uiso 1 1 calc R . . . .
C9 C 1.0549(6) 0.4013(5) 0.1187(4) 0.0514(19) Uani 1 1 d . . . . .
H9 H 1.057794 0.460245 0.106450 0.062 Uiso 1 1 calc R . . . .
C10 C 0.9570(5) 0.3949(4) 0.1538(3) 0.0354(14) Uani 1 1 d . . . . .
C11 C 0.8577(5) 0.4793(4) 0.1750(3) 0.0396(15) Uani 1 1 d . . . . .
H11 H 0.798338 0.459041 0.201091 0.048 Uiso 1 1 calc R . . . .
C12 C 0.8770(7) 0.5271(5) 0.2371(4) 0.065(2) Uani 1 1 d . . . . .
H12A H 0.898009 0.483746 0.286516 0.097 Uiso 1 1 calc GR . . . .
H12B H 0.811127 0.579932 0.252241 0.097 Uiso 1 1 calc GR . . . .
H12C H 0.934283 0.548278 0.212258 0.097 Uiso 1 1 calc GR . . . .
C13 C 0.8228(6) 0.5467(4) 0.0974(4) 0.0530(19) Uani 1 1 d . . . . .
H13A H 0.878030 0.570313 0.072766 0.079 Uiso 1 1 calc GR . . . .
H13B H 0.755170 0.597964 0.112509 0.079 Uiso 1 1 calc GR . . . .
H13C H 0.812854 0.514632 0.057365 0.079 Uiso 1 1 calc GR . . . .
C14 C 1.0516(5) 0.1305(4) 0.1745(4) 0.0451(16) Uani 1 1 d . . . . .
H14 H 0.980382 0.136629 0.207039 0.054 Uiso 1 1 calc R . . . .
C15 C 1.0628(8) 0.0882(5) 0.0968(5) 0.082(3) Uani 1 1 d . . . . .
H15A H 1.001531 0.125822 0.067211 0.124 Uiso 1 1 calc GR . . . .
H15B H 1.065038 0.025704 0.112263 0.124 Uiso 1 1 calc GR . . . .
H15C H 1.129172 0.085818 0.060980 0.124 Uiso 1 1 calc GR . . . .
C16 C 1.1366(6) 0.0684(5) 0.2291(5) 0.075(3) Uani 1 1 d . . . . .
H16A H 1.207956 0.056936 0.197780 0.112 Uiso 1 1 calc GR . . . .
H16B H 1.128678 0.009849 0.247286 0.112 Uiso 1 1 calc GR . . . .
H16C H 1.127829 0.098563 0.277445 0.112 Uiso 1 1 calc GR . . . .
C17 C 0.6305(4) 0.2868(3) 0.1406(3) 0.0213(10) Uani 1 1 d . . . . .
C18 C 0.5360(4) 0.3675(4) 0.1397(3) 0.0263(11) Uani 1 1 d . . . . .
C19 C 0.4593(4) 0.3722(4) 0.0936(3) 0.0290(12) Uani 1 1 d . . . . .
H19 H 0.394383 0.425315 0.091371 0.035 Uiso 1 1 calc R . . . .
C20 C 0.4785(5) 0.2988(4) 0.0511(3) 0.0327(13) Uani 1 1 d . . . . .
H20 H 0.427213 0.303236 0.018859 0.039 Uiso 1 1 calc R . . . .
C21 C 0.5704(4) 0.2207(4) 0.0555(3) 0.0293(12) Uani 1 1 d . . . . .
H21 H 0.580560 0.171213 0.027261 0.035 Uiso 1 1 calc R . . . .
C22 C 0.6491(4) 0.2117(3) 0.1001(3) 0.0248(11) Uani 1 1 d . . . . .
C23 C 0.7491(5) 0.1233(4) 0.1073(3) 0.0316(12) Uani 1 1 d . . . . .
H23 H 0.795352 0.133642 0.139725 0.038 Uiso 1 1 calc R . . . .
C24 C 0.8124(6) 0.0994(5) 0.0253(4) 0.069(2) Uani 1 1 d . . . . .
H24A H 0.769359 0.088024 -0.007733 0.104 Uiso 1 1 calc GR . . . .
H24B H 0.877579 0.043868 0.032899 0.104 Uiso 1 1 calc GR . . . .
H24C H 0.831786 0.150385 -0.003133 0.104 Uiso 1 1 calc GR . . . .
C25 C 0.7195(6) 0.0451(5) 0.1552(6) 0.092(3) Uani 1 1 d . . . . .
H25A H 0.668967 0.066355 0.204726 0.138 Uiso 1 1 calc GR . . . .
H25B H 0.784239 -0.006599 0.171356 0.138 Uiso 1 1 calc GR . . . .
H25C H 0.686234 0.025217 0.120389 0.138 Uiso 1 1 calc GR . . . .
C26 C 0.5154(4) 0.4479(4) 0.1852(3) 0.0303(12) Uani 1 1 d . . . . .
H26 H 0.577785 0.430585 0.215252 0.036 Uiso 1 1 calc R . . . .
C27 C 0.4158(5) 0.4673(4) 0.2485(4) 0.0465(16) Uani 1 1 d . . . . .
H27A H 0.352998 0.487071 0.220450 0.070 Uiso 1 1 calc GR . . . .
H27B H 0.407849 0.516128 0.279625 0.070 Uiso 1 1 calc GR . . . .
H27C H 0.422183 0.411378 0.286504 0.070 Uiso 1 1 calc GR . . . .
C28 C 0.5086(6) 0.5331(4) 0.1245(4) 0.0482(17) Uani 1 1 d . . . . .
H28A H 0.570750 0.517137 0.081299 0.072 Uiso 1 1 calc GR . . . .
H28B H 0.507757 0.580645 0.153731 0.072 Uiso 1 1 calc GR . . . .
H28C H 0.442774 0.556257 0.099435 0.072 Uiso 1 1 calc GR . . . .
C29 C 1.1809(4) 0.2551(3) 0.4113(3) 0.0257(11) Uani 1 1 d . . . . .
C30 C 1.2048(5) 0.2560(4) 0.3257(4) 0.0374(14) Uani 1 1 d . . . . .
H30 H 1.152357 0.259740 0.294944 0.045 Uiso 1 1 calc R . . . .
C31 C 1.3042(5) 0.2515(4) 0.2852(4) 0.0493(17) Uani 1 1 d . . . . .
H31 H 1.319206 0.252685 0.226905 0.059 Uiso 1 1 calc R . . . .
C32 C 1.3812(5) 0.2453(4) 0.3290(5) 0.0535(19) Uani 1 1 d . . . . .
H32 H 1.449698 0.240886 0.300914 0.064 Uiso 1 1 calc R . . . .
C33 C 1.3598(5) 0.2454(4) 0.4118(5) 0.0504(19) Uani 1 1 d . . . . .
H33 H 1.413225 0.241487 0.441608 0.061 Uiso 1 1 calc R . . . .
C34 C 1.2583(5) 0.2514(4) 0.4545(4) 0.0389(15) Uani 1 1 d . . . . .
H34 H 1.243226 0.252930 0.512574 0.047 Uiso 1 1 calc R . . . .
C35 C 1.0711(4) 0.1496(3) 0.5252(3) 0.0262(11) Uani 1 1 d . . . . .
C36 C 1.1665(5) 0.0899(4) 0.5541(3) 0.0363(14) Uani 1 1 d . . . . .
H36 H 1.227943 0.104283 0.539904 0.044 Uiso 1 1 calc R . . . .
C37 C 1.1718(5) 0.0080(4) 0.6046(4) 0.0459(16) Uani 1 1 d . . . . .
H37 H 1.236853 -0.032524 0.624746 0.055 Uiso 1 1 calc R . . . .
C38 C 1.0848(6) -0.0138(4) 0.6247(4) 0.056(2) Uani 1 1 d . . . . .
H38 H 1.089505 -0.069668 0.658367 0.067 Uiso 1 1 calc R . . . .
C39 C 0.9888(6) 0.0455(5) 0.5961(5) 0.065(2) Uani 1 1 d . . . . .
H39 H 0.927623 0.030714 0.611228 0.079 Uiso 1 1 calc R . . . .
C40 C 0.9825(5) 0.1252(4) 0.5462(4) 0.0459(16) Uani 1 1 d . . . . .
H40 H 0.917347 0.164473 0.525537 0.055 Uiso 1 1 calc R . . . .
C41 C 0.9934(4) 0.3453(3) 0.5309(3) 0.0240(11) Uani 1 1 d . . . . .
C42 C 1.0216(5) 0.3270(4) 0.6095(3) 0.0340(13) Uani 1 1 d . . . . .
H42 H 1.073362 0.268697 0.627393 0.041 Uiso 1 1 calc R . . . .
C43 C 0.9728(6) 0.3954(4) 0.6617(4) 0.0454(17) Uani 1 1 d . . . . .
H43 H 0.992114 0.383425 0.715516 0.054 Uiso 1 1 calc R . . . .
C44 C 0.8976(5) 0.4796(4) 0.6375(4) 0.0411(15) Uani 1 1 d . . . . .
H44 H 0.864428 0.525332 0.674170 0.049 Uiso 1 1 calc R . . . .
C45 C 0.8705(4) 0.4973(4) 0.5587(4) 0.0385(14) Uani 1 1 d . . . . .
H45 H 0.819460 0.555973 0.540684 0.046 Uiso 1 1 calc R . . . .
C46 C 0.9174(4) 0.4300(4) 0.5063(4) 0.0314(12) Uani 1 1 d . . . . .
H46 H 0.897160 0.442042 0.452798 0.038 Uiso 1 1 calc R . . . .
C47 C 0.6711(4) 0.2338(3) 0.6699(3) 0.0252(11) Uani 1 1 d . . . . .
C48 C 0.7342(5) 0.2830(4) 0.6641(4) 0.0351(13) Uani 1 1 d . . . . .
H48 H 0.753679 0.311851 0.611834 0.042 Uiso 1 1 calc R . . . .
C49 C 0.7688(5) 0.2904(4) 0.7331(4) 0.0394(14) Uani 1 1 d . . . . .
H49 H 0.809078 0.326666 0.728807 0.047 Uiso 1 1 calc R . . . .
C50 C 0.7449(5) 0.2450(4) 0.8087(4) 0.0363(14) Uani 1 1 d . . . . .
H50 H 0.769203 0.249784 0.856233 0.044 Uiso 1 1 calc R . . . .
C51 C 0.6859(5) 0.1929(5) 0.8152(4) 0.0487(17) Uani 1 1 d . . . . .
H51 H 0.671411 0.160424 0.866956 0.058 Uiso 1 1 calc R . . . .
C52 C 0.6474(5) 0.1876(4) 0.7465(3) 0.0387(14) Uani 1 1 d . . . . .
H52 H 0.605266 0.152829 0.751498 0.046 Uiso 1 1 calc R . . . .
C53 C 0.5545(4) 0.1539(3) 0.6045(3) 0.0238(10) Uani 1 1 d . . . . .
C54 C 0.6221(5) 0.0654(4) 0.5866(4) 0.0433(15) Uani 1 1 d . . . . .
H54 H 0.694947 0.052113 0.564338 0.052 Uiso 1 1 calc R . . . .
C55 C 0.5837(5) -0.0038(4) 0.6012(4) 0.0539(18) Uani 1 1 d . . . . .
H55 H 0.630770 -0.064589 0.590262 0.065 Uiso 1 1 calc R . . . .
C56 C 0.4765(5) 0.0159(4) 0.6319(4) 0.0434(15) Uani 1 1 d . . . . .
H56 H 0.449288 -0.030612 0.640101 0.052 Uiso 1 1 calc R . . . .
C57 C 0.4099(5) 0.1037(4) 0.6501(3) 0.0379(14) Uani 1 1 d . . . . .
H57 H 0.337010 0.117184 0.672355 0.045 Uiso 1 1 calc R . . . .
C58 C 0.4485(4) 0.1720(4) 0.6364(3) 0.0282(11) Uani 1 1 d . . . . .
H58 H 0.401717 0.232230 0.649042 0.034 Uiso 1 1 calc R . . . .
C59 C 0.4971(4) 0.3513(3) 0.5802(3) 0.0227(10) Uani 1 1 d . . . . .
C60 C 0.4545(5) 0.4002(4) 0.6484(4) 0.0365(14) Uani 1 1 d . . . . .
H60 H 0.482618 0.374938 0.699062 0.044 Uiso 1 1 calc R . . . .
C61 C 0.3710(5) 0.4858(4) 0.6420(4) 0.0465(16) Uani 1 1 d . . . . .
H61 H 0.341006 0.518564 0.688853 0.056 Uiso 1 1 calc R . . . .
C62 C 0.3312(4) 0.5236(4) 0.5692(4) 0.0401(15) Uani 1 1 d . . . . .
H62 H 0.274034 0.582580 0.565760 0.048 Uiso 1 1 calc R . . . .
C63 C 0.3725(5) 0.4775(4) 0.5014(4) 0.0360(13) Uani 1 1 d . . . . .
H63 H 0.344120 0.504308 0.451044 0.043 Uiso 1 1 calc R . . . .
C64 C 0.4562(4) 0.3913(3) 0.5061(3) 0.0273(11) Uani 1 1 d . . . . .
H64 H 0.485644 0.359501 0.458624 0.033 Uiso 1 1 calc R . . . .
O2 O 0.1809(4) 0.2099(4) 0.7564(3) 0.0778(17) Uani 1 1 d . . . . .
C65 C 0.0293(6) 0.1773(5) 0.8225(5) 0.068(2) Uani 1 1 d . . . . .
H65A H -0.039065 0.230606 0.828662 0.102 Uiso 1 1 calc GR . . . .
H65B H 0.031280 0.130566 0.870068 0.102 Uiso 1 1 calc GR . . . .
H65C H 0.036810 0.151496 0.771826 0.102 Uiso 1 1 calc GR . . . .
C66 C 0.1198(5) 0.2068(4) 0.8178(5) 0.0504(18) Uani 1 1 d . . . . .
C67 C 0.1272(6) 0.2354(5) 0.8964(5) 0.067(2) Uani 1 1 d . . . . .
H67A H 0.151883 0.181020 0.937003 0.101 Uiso 1 1 calc GR . . . .
H67B H 0.056452 0.278621 0.918383 0.101 Uiso 1 1 calc GR . . . .
H67C H 0.177976 0.265197 0.884970 0.101 Uiso 1 1 calc GR . . . .
O3 O 0.6026(4) 0.0316(4) 0.9414(3) 0.0710(16) Uani 1 1 d . . . . .
C68 C 0.5496(7) -0.0318(6) 0.8499(5) 0.077(2) Uani 1 1 d . . . . .
H68A H 0.551062 -0.006860 0.791421 0.116 Uiso 1 1 calc GR . . . .
H68B H 0.490132 -0.051818 0.867099 0.116 Uiso 1 1 calc GR . . . .
H68C H 0.617287 -0.084368 0.857943 0.116 Uiso 1 1 calc GR . . . .
C69 C 0.5349(6) 0.0399(6) 0.8997(4) 0.061(2) Uani 1 1 d . . . . .
C70 C 0.4308(7) 0.1255(6) 0.9002(5) 0.084(3) Uani 1 1 d . . . . .
H70A H 0.374621 0.112563 0.939703 0.126 Uiso 1 1 calc GR . . . .
H70B H 0.409443 0.142882 0.844877 0.126 Uiso 1 1 calc GR . . . .
H70C H 0.441453 0.176050 0.916221 0.126 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
Au1 P1 2.2889(12) . ?
Au1 C1 2.037(4) . ?
Au2 P2 2.2795(12) . ?
Au2 C2 2.041(4) . ?
Ag1 Cl1 2.3221(12) . ?
Ag1 C4 2.087(5) . ?
P1 C29 1.813(5) . ?
P1 C35 1.816(5) . ?
P1 C41 1.826(5) . ?
P2 C47 1.816(5) . ?
P2 C53 1.816(5) . ?
P2 C59 1.829(5) . ?
O1 C3 1.211(6) . ?
N1 C1 1.431(5) . ?
N1 C4 1.347(5) . ?
N1 C5 1.466(6) . ?
N2 C3 1.429(6) . ?
N2 C4 1.349(6) . ?
N2 C17 1.447(6) . ?
C1 C2 1.358(6) . ?
C2 C3 1.448(6) . ?
C5 C6 1.394(8) . ?
C5 C10 1.403(7) . ?
C6 C7 1.395(8) . ?
C6 C14 1.519(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.371(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.395(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.404(8) . ?
C10 C11 1.512(8) . ?
C11 H11 1.0000 . ?
C11 C12 1.528(8) . ?
C11 C13 1.538(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.529(9) . ?
C14 C16 1.525(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.408(7) . ?
C17 C22 1.403(7) . ?
C18 C19 1.406(7) . ?
C18 C26 1.522(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.397(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.369(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(7) . ?
C22 C23 1.523(7) . ?
C23 H23 1.0000 . ?
C23 C24 1.488(8) . ?
C23 C25 1.521(9) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.513(8) . ?
C26 C28 1.523(7) . ?
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 1.395(7) . ?
C29 C34 1.389(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.386(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.375(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.352(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.415(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(7) . ?
C35 C40 1.403(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.406(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.357(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.391(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.372(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.387(7) . ?
C41 C46 1.379(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.390(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.367(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.385(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.380(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.387(7) . ?
C47 C52 1.402(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.380(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.383(8) . ?
C50 H50 0.9500 . ?
C50 C51 1.378(8) . ?
C51 H51 0.9500 . ?
C51 C52 1.391(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.390(7) . ?
C53 C58 1.383(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.391(8) . ?
C55 H55 0.9500 . ?
C55 C56 1.391(9) . ?
C56 H56 0.9500 . ?
C56 C57 1.379(8) . ?
C57 H57 0.9500 . ?
C57 C58 1.380(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.393(7) . ?
C59 C64 1.394(7) . ?
C60 H60 0.9500 . ?
C60 C61 1.382(8) . ?
C61 H61 0.9500 . ?
C61 C62 1.364(8) . ?
C62 H62 0.9500 . ?
C62 C63 1.363(8) . ?
C63 H63 0.9500 . ?
C63 C64 1.389(7) . ?
C64 H64 0.9500 . ?
O2 C66 1.197(8) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C65 C66 1.504(9) . ?
C66 C67 1.506(10) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
O3 C69 1.229(7) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C68 C69 1.474(11) . ?
C69 C70 1.523(11) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 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
C1 Au1 P1 172.11(13) . . ?
C2 Au2 P2 166.38(13) . . ?
C4 Ag1 Cl1 177.01(13) . . ?
C29 P1 Au1 112.77(17) . . ?
C29 P1 C35 107.7(2) . . ?
C29 P1 C41 108.1(2) . . ?
C35 P1 Au1 108.46(17) . . ?
C35 P1 C41 105.0(2) . . ?
C41 P1 Au1 114.34(16) . . ?
C47 P2 Au2 120.87(18) . . ?
C47 P2 C53 106.7(2) . . ?
C47 P2 C59 103.7(2) . . ?
C53 P2 Au2 111.91(16) . . ?
C53 P2 C59 105.7(2) . . ?
C59 P2 Au2 106.66(16) . . ?
C1 N1 C5 117.4(4) . . ?
C4 N1 C1 124.4(4) . . ?
C4 N1 C5 118.2(4) . . ?
C3 N2 C17 115.4(4) . . ?
C4 N2 C3 125.8(4) . . ?
C4 N2 C17 118.7(4) . . ?
N1 C1 Au1 122.0(3) . . ?
C2 C1 Au1 119.5(3) . . ?
C2 C1 N1 118.4(4) . . ?
C1 C2 Au2 124.9(3) . . ?
C1 C2 C3 120.1(4) . . ?
C3 C2 Au2 114.9(3) . . ?
O1 C3 N2 118.7(4) . . ?
O1 C3 C2 126.7(4) . . ?
N2 C3 C2 114.7(4) . . ?
N1 C4 Ag1 122.1(3) . . ?
N1 C4 N2 115.4(4) . . ?
N2 C4 Ag1 122.4(3) . . ?
C6 C5 N1 117.9(5) . . ?
C6 C5 C10 124.1(5) . . ?
C10 C5 N1 117.9(5) . . ?
C5 C6 C7 117.2(6) . . ?
C5 C6 C14 122.8(5) . . ?
C7 C6 C14 120.0(6) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.4(7) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.7(6) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 118.9 . . ?
C8 C9 C10 122.1(6) . . ?
C10 C9 H9 118.9 . . ?
C5 C10 C9 115.4(6) . . ?
C5 C10 C11 123.2(5) . . ?
C9 C10 C11 121.4(6) . . ?
C10 C11 H11 108.2 . . ?
C10 C11 C12 110.2(5) . . ?
C10 C11 C13 111.5(5) . . ?
C12 C11 H11 108.2 . . ?
C12 C11 C13 110.3(5) . . ?
C13 C11 H11 108.2 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C14 H14 107.1 . . ?
C6 C14 C15 111.2(5) . . ?
C6 C14 C16 112.0(6) . . ?
C15 C14 H14 107.1 . . ?
C16 C14 H14 107.1 . . ?
C16 C14 C15 112.0(6) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N2 117.8(4) . . ?
C22 C17 N2 118.9(4) . . ?
C22 C17 C18 123.2(4) . . ?
C17 C18 C26 122.8(4) . . ?
C19 C18 C17 117.1(5) . . ?
C19 C18 C26 120.1(5) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(5) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.7(5) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 119.0 . . ?
C20 C21 C22 122.0(5) . . ?
C22 C21 H21 119.0 . . ?
C17 C22 C23 121.4(4) . . ?
C21 C22 C17 116.9(5) . . ?
C21 C22 C23 121.6(5) . . ?
C22 C23 H23 107.5 . . ?
C24 C23 C22 112.1(5) . . ?
C24 C23 H23 107.5 . . ?
C24 C23 C25 111.6(6) . . ?
C25 C23 C22 110.3(5) . . ?
C25 C23 H23 107.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C18 C26 H26 107.8 . . ?
C18 C26 C28 110.6(4) . . ?
C27 C26 C18 111.4(5) . . ?
C27 C26 H26 107.8 . . ?
C27 C26 C28 111.2(5) . . ?
C28 C26 H26 107.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 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 P1 117.9(4) . . ?
C34 C29 P1 123.6(4) . . ?
C34 C29 C30 118.4(5) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.6(6) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.4(7) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.2(6) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.6(6) . . ?
C34 C33 H33 119.7 . . ?
C29 C34 C33 119.8(6) . . ?
C29 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C36 C35 P1 125.4(4) . . ?
C36 C35 C40 118.5(5) . . ?
C40 C35 P1 116.0(4) . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.8(6) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.7(6) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.1(6) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0(7) . . ?
C40 C39 H39 120.0 . . ?
C35 C40 H40 119.6 . . ?
C39 C40 C35 120.9(6) . . ?
C39 C40 H40 119.6 . . ?
C42 C41 P1 121.5(4) . . ?
C46 C41 P1 118.6(4) . . ?
C46 C41 C42 119.9(5) . . ?
C41 C42 H42 120.6 . . ?
C41 C42 C43 118.8(5) . . ?
C43 C42 H42 120.6 . . ?
C42 C43 H43 119.2 . . ?
C44 C43 C42 121.6(5) . . ?
C44 C43 H43 119.2 . . ?
C43 C44 H44 120.4 . . ?
C43 C44 C45 119.1(6) . . ?
C45 C44 H44 120.4 . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.1(5) . . ?
C46 C45 H45 119.9 . . ?
C41 C46 C45 120.5(5) . . ?
C41 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C48 C47 P2 119.0(4) . . ?
C48 C47 C52 119.0(5) . . ?
C52 C47 P2 121.7(4) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 C47 120.8(5) . . ?
C49 C48 H48 119.6 . . ?
C48 C49 H49 120.0 . . ?
C48 C49 C50 119.9(5) . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 119.9 . . ?
C51 C50 C49 120.1(5) . . ?
C51 C50 H50 119.9 . . ?
C50 C51 H51 119.8 . . ?
C50 C51 C52 120.4(6) . . ?
C52 C51 H51 119.8 . . ?
C47 C52 H52 120.2 . . ?
C51 C52 C47 119.7(5) . . ?
C51 C52 H52 120.2 . . ?
C54 C53 P2 117.0(4) . . ?
C58 C53 P2 124.1(4) . . ?
C58 C53 C54 118.9(5) . . ?
C53 C54 H54 119.8 . . ?
C53 C54 C55 120.4(6) . . ?
C55 C54 H54 119.8 . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 120.0(6) . . ?
C56 C55 H55 120.0 . . ?
C55 C56 H56 120.3 . . ?
C57 C56 C55 119.4(6) . . ?
C57 C56 H56 120.3 . . ?
C56 C57 H57 119.8 . . ?
C56 C57 C58 120.5(6) . . ?
C58 C57 H57 119.8 . . ?
C53 C58 H58 119.6 . . ?
C57 C58 C53 120.9(5) . . ?
C57 C58 H58 119.6 . . ?
C60 C59 P2 123.3(4) . . ?
C60 C59 C64 118.8(5) . . ?
C64 C59 P2 117.7(4) . . ?
C59 C60 H60 120.1 . . ?
C61 C60 C59 119.7(5) . . ?
C61 C60 H60 120.1 . . ?
C60 C61 H61 119.7 . . ?
C62 C61 C60 120.7(6) . . ?
C62 C61 H61 119.7 . . ?
C61 C62 H62 119.7 . . ?
C63 C62 C61 120.6(5) . . ?
C63 C62 H62 119.7 . . ?
C62 C63 H63 120.0 . . ?
C62 C63 C64 120.0(5) . . ?
C64 C63 H63 120.0 . . ?
C59 C64 H64 119.9 . . ?
C63 C64 C59 120.1(5) . . ?
C63 C64 H64 119.9 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C66 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
C66 C65 H65C 109.5 . . ?
O2 C66 C65 123.6(8) . . ?
O2 C66 C67 121.3(7) . . ?
C65 C66 C67 115.1(7) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C69 C68 H68A 109.5 . . ?
C69 C68 H68B 109.5 . . ?
C69 C68 H68C 109.5 . . ?
O3 C69 C68 122.2(8) . . ?
O3 C69 C70 119.9(8) . . ?
C68 C69 C70 117.9(7) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?

_shelx_SHELXL_version_number     2016/6
_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_mo_dm16837_0m
_database_code_depnum_ccdc_archive 'CCDC 1528970'
_audit_update_record             
;
2017-01-22 deposited with the CCDC.
2018-05-09 downloaded from the CCDC.
;
_audit_creation_date             2016-12-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C64 H64 Au2 Br Cu N2 O P2'
_chemical_formula_sum            'C64 H64 Au2 Br Cu N2 O P2'
_chemical_formula_weight         1476.49
_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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
P P 0.1023 0.0942 '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                   18.6441(15)
_cell_length_b                   14.8478(13)
_cell_length_c                   24.590(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.238(2)
_cell_angle_gamma                90
_cell_volume                     6501.2(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4710
_cell_measurement_temperature    130
_cell_measurement_theta_max      23.410
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.770
_shelx_estimated_absorpt_T_min   0.608
_exptl_absorpt_coefficient_mu    5.528
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1191 before and 0.0576 after correction.
The Ratio of minimum to maximum transmission is 0.6983.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1063
_diffrn_reflns_av_unetI/netI     0.1232
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            66695
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.65
_diffrn_reflns_theta_min         0.87
_diffrn_ambient_temperature      130
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8934
_reflns_number_total             12760
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.031
_refine_diff_density_min         -1.727
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     684
_refine_ls_number_reflns         12760
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      1.037
_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)+(0.0384P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0972
_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
Br1 \\sim Br1' \\sim Cu1 \\sim Cu1': within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01
Uanis(Cu1) \\sim Ueq, Uanis(Br1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Cu1) \\sim Ueq, Uanis(Br1) \\sim Ueq, Uanis(Cu1') \\sim Ueq, Uanis(Br1')
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: Br1(0.75) Br1'(0.25) Cu1(0.75) Cu1'(0.25)
4.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C23(H23), C26(H26)
4.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21), C30(H30), C31(H31),
 C32(H32), C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C48(H48), C49(H49),
 C50(H50), C51(H51), C52(H52), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58),
  C60(H60), C61(H61), C62(H62), C63(H63), C64(H64)
4.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C)
;
_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 0.45437(2) 0.50503(2) 0.33583(2) 0.01814(7) Uani 1 1 d . . . . .
Au2 Au 0.35766(2) 0.69423(2) 0.36211(2) 0.02272(8) Uani 1 1 d . . . . .
Br1 Br -0.04077(11) 0.55047(13) 0.17872(11) 0.0965(8) Uani 0.75 1 d . U P A 1
Br1' Br -0.0471(4) 0.5385(5) 0.2153(3) 0.0766(18) Uani 0.25 1 d . U P B 2
Cu1 Cu 0.0771(2) 0.5306(3) 0.22589(10) 0.0267(6) Uani 0.75 1 d . U P A 1
Cu1' Cu 0.0766(7) 0.5282(9) 0.2447(3) 0.0259(17) Uani 0.25 1 d . U P B 2
P1 P 0.58211(10) 0.49458(12) 0.36413(7) 0.0188(4) Uani 1 1 d . . . . .
P2 P 0.41897(10) 0.81430(12) 0.41374(8) 0.0236(4) Uani 1 1 d . . . . .
O1 O 0.3260(3) 0.3573(3) 0.2809(2) 0.0334(13) Uani 1 1 d . . . . .
N1 N 0.2202(3) 0.4434(4) 0.2591(2) 0.0225(13) Uani 1 1 d . . . . .
N2 N 0.2225(3) 0.5872(4) 0.2937(2) 0.0211(13) Uani 1 1 d . . . . .
C1 C 0.2989(4) 0.4325(5) 0.2837(3) 0.0249(16) Uani 1 1 d . . . . .
C2 C 0.3407(4) 0.5117(4) 0.3092(3) 0.0170(14) Uani 1 1 d . . . . .
C3 C 0.3018(4) 0.5866(4) 0.3162(3) 0.0190(15) Uani 1 1 d . . . . .
C4 C 0.1811(4) 0.5194(4) 0.2642(3) 0.0257(16) Uani 1 1 d . . . . .
C5 C 0.1767(4) 0.3678(4) 0.2284(3) 0.0269(17) Uani 1 1 d . . . . .
C6 C 0.1376(4) 0.3126(5) 0.2560(3) 0.0286(17) Uani 1 1 d . . . . .
C7 C 0.0949(4) 0.2433(5) 0.2241(4) 0.034(2) Uani 1 1 d . . . . .
H7 H 0.0672 0.2052 0.2416 0.041 Uiso 1 1 calc R . . . .
C8 C 0.0914(4) 0.2282(5) 0.1688(4) 0.039(2) Uani 1 1 d . . . . .
H8 H 0.0608 0.1811 0.1480 0.047 Uiso 1 1 calc R . . . .
C9 C 0.1324(5) 0.2816(5) 0.1432(3) 0.043(2) Uani 1 1 d . . . . .
H9 H 0.1300 0.2706 0.1046 0.051 Uiso 1 1 calc R . . . .
C10 C 0.1773(4) 0.3514(5) 0.1726(3) 0.0350(19) Uani 1 1 d . . . . .
C11 C 0.2240(5) 0.4079(5) 0.1433(3) 0.044(2) Uani 1 1 d . . . . .
H11 H 0.2668 0.4344 0.1738 0.052 Uiso 1 1 calc R . . . .
C12 C 0.1762(6) 0.4860(6) 0.1109(4) 0.067(3) Uani 1 1 d . . . . .
H12A H 0.1347 0.4619 0.0798 0.100 Uiso 1 1 calc GR . . . .
H12B H 0.2074 0.5253 0.0953 0.100 Uiso 1 1 calc GR . . . .
H12C H 0.1559 0.5205 0.1370 0.100 Uiso 1 1 calc GR . . . .
C13 C 0.2570(5) 0.3517(6) 0.1047(4) 0.051(2) Uani 1 1 d . . . . .
H13A H 0.2820 0.2985 0.1255 0.077 Uiso 1 1 calc GR . . . .
H13B H 0.2936 0.3879 0.0927 0.077 Uiso 1 1 calc GR . . . .
H13C H 0.2167 0.3326 0.0711 0.077 Uiso 1 1 calc GR . . . .
C14 C 0.1418(4) 0.3226(5) 0.3191(3) 0.0338(19) Uani 1 1 d . . . . .
H14 H 0.1674 0.3810 0.3331 0.041 Uiso 1 1 calc R . . . .
C15 C 0.0634(5) 0.3257(6) 0.3269(4) 0.049(2) Uani 1 1 d . . . . .
H15A H 0.0349 0.3759 0.3048 0.073 Uiso 1 1 calc GR . . . .
H15B H 0.0678 0.3343 0.3673 0.073 Uiso 1 1 calc GR . . . .
H15C H 0.0371 0.2690 0.3136 0.073 Uiso 1 1 calc GR . . . .
C16 C 0.1892(5) 0.2466(5) 0.3538(4) 0.045(2) Uani 1 1 d . . . . .
H16A H 0.1669 0.1884 0.3392 0.067 Uiso 1 1 calc GR . . . .
H16B H 0.1907 0.2527 0.3938 0.067 Uiso 1 1 calc GR . . . .
H16C H 0.2403 0.2500 0.3507 0.067 Uiso 1 1 calc GR . . . .
C17 C 0.1807(4) 0.6650(5) 0.3044(3) 0.0255(16) Uani 1 1 d . . . . .
C18 C 0.1670(4) 0.7385(5) 0.2669(3) 0.0302(18) Uani 1 1 d . . . . .
C19 C 0.1244(4) 0.8085(5) 0.2780(3) 0.0340(18) Uani 1 1 d . . . . .
H19 H 0.1131 0.8581 0.2525 0.041 Uiso 1 1 calc R . . . .
C20 C 0.0979(4) 0.8091(5) 0.3248(3) 0.0343(19) Uani 1 1 d . . . . .
H20 H 0.0701 0.8590 0.3318 0.041 Uiso 1 1 calc R . . . .
C21 C 0.1125(4) 0.7355(5) 0.3614(3) 0.0261(16) Uani 1 1 d . . . . .
H21 H 0.0931 0.7346 0.3931 0.031 Uiso 1 1 calc R . . . .
C22 C 0.1552(4) 0.6628(4) 0.3525(3) 0.0239(16) Uani 1 1 d . . . . .
C23 C 0.1701(4) 0.5852(5) 0.3949(3) 0.0336(19) Uani 1 1 d . . . . .
H23 H 0.2002 0.5388 0.3819 0.040 Uiso 1 1 calc R . . . .
C24 C 0.2154(5) 0.6161(6) 0.4536(3) 0.047(2) Uani 1 1 d . . . . .
H24A H 0.2608 0.6471 0.4512 0.071 Uiso 1 1 calc GR . . . .
H24B H 0.2297 0.5637 0.4788 0.071 Uiso 1 1 calc GR . . . .
H24C H 0.1852 0.6574 0.4689 0.071 Uiso 1 1 calc GR . . . .
C25 C 0.0984(5) 0.5419(6) 0.3968(4) 0.049(2) Uani 1 1 d . . . . .
H25A H 0.0712 0.5831 0.4148 0.073 Uiso 1 1 calc GR . . . .
H25B H 0.1098 0.4861 0.4189 0.073 Uiso 1 1 calc GR . . . .
H25C H 0.0674 0.5282 0.3580 0.073 Uiso 1 1 calc GR . . . .
C26 C 0.1960(4) 0.7414(5) 0.2154(3) 0.0350(19) Uani 1 1 d . . . . .
H26 H 0.2297 0.6883 0.2174 0.042 Uiso 1 1 calc R . . . .
C27 C 0.1310(5) 0.7350(7) 0.1596(4) 0.058(3) Uani 1 1 d . . . . .
H27A H 0.1017 0.6804 0.1602 0.088 Uiso 1 1 calc GR . . . .
H27B H 0.1515 0.7323 0.1272 0.088 Uiso 1 1 calc GR . . . .
H27C H 0.0986 0.7880 0.1559 0.088 Uiso 1 1 calc GR . . . .
C28 C 0.2412(5) 0.8255(5) 0.2153(4) 0.053(3) Uani 1 1 d . . . . .
H28A H 0.2105 0.8786 0.2167 0.080 Uiso 1 1 calc GR . . . .
H28B H 0.2567 0.8274 0.1805 0.080 Uiso 1 1 calc GR . . . .
H28C H 0.2858 0.8254 0.2487 0.080 Uiso 1 1 calc GR . . . .
C29 C 0.6137(4) 0.3787(4) 0.3638(3) 0.0232(15) Uani 1 1 d . . . . .
C30 C 0.5816(4) 0.3259(5) 0.3163(3) 0.0355(19) Uani 1 1 d . . . . .
H30 H 0.5449 0.3511 0.2845 0.043 Uiso 1 1 calc R . . . .
C31 C 0.6026(5) 0.2369(5) 0.3149(4) 0.042(2) Uani 1 1 d . . . . .
H31 H 0.5807 0.2015 0.2820 0.051 Uiso 1 1 calc R . . . .
C32 C 0.6547(5) 0.1996(5) 0.3605(4) 0.041(2) Uani 1 1 d . . . . .
H32 H 0.6685 0.1383 0.3592 0.049 Uiso 1 1 calc R . . . .
C33 C 0.6874(5) 0.2505(5) 0.4086(3) 0.041(2) Uani 1 1 d . . . . .
H33 H 0.7231 0.2243 0.4406 0.049 Uiso 1 1 calc R . . . .
C34 C 0.6673(4) 0.3401(5) 0.4092(3) 0.0326(19) Uani 1 1 d . . . . .
H34 H 0.6909 0.3759 0.4416 0.039 Uiso 1 1 calc R . . . .
C35 C 0.6284(4) 0.5555(4) 0.3197(3) 0.0206(15) Uani 1 1 d . . . . .
C36 C 0.7013(4) 0.5356(5) 0.3200(3) 0.0314(18) Uani 1 1 d . . . . .
H36 H 0.7271 0.4866 0.3422 0.038 Uiso 1 1 calc R . . . .
C37 C 0.7365(5) 0.5854(5) 0.2889(3) 0.039(2) Uani 1 1 d . . . . .
H37 H 0.7862 0.5708 0.2891 0.046 Uiso 1 1 calc R . . . .
C38 C 0.6996(5) 0.6575(5) 0.2568(3) 0.0339(19) Uani 1 1 d . . . . .
H38 H 0.7242 0.6924 0.2353 0.041 Uiso 1 1 calc R . . . .
C39 C 0.6272(4) 0.6790(5) 0.2559(3) 0.0314(18) Uani 1 1 d . . . . .
H39 H 0.6017 0.7284 0.2339 0.038 Uiso 1 1 calc R . . . .
C40 C 0.5920(4) 0.6266(5) 0.2877(3) 0.0263(17) Uani 1 1 d . . . . .
H40 H 0.5421 0.6405 0.2872 0.032 Uiso 1 1 calc R . . . .
C41 C 0.6241(4) 0.5359(4) 0.4361(3) 0.0208(15) Uani 1 1 d . . . . .
C42 C 0.6842(4) 0.5933(5) 0.4514(3) 0.0347(19) Uani 1 1 d . . . . .
H42 H 0.7057 0.6143 0.4232 0.042 Uiso 1 1 calc R . . . .
C43 C 0.7139(5) 0.6212(6) 0.5067(3) 0.045(2) Uani 1 1 d . . . . .
H43 H 0.7560 0.6605 0.5166 0.054 Uiso 1 1 calc R . . . .
C44 C 0.6828(5) 0.5923(6) 0.5478(3) 0.040(2) Uani 1 1 d . . . . .
H44 H 0.7031 0.6120 0.5860 0.048 Uiso 1 1 calc R . . . .
C45 C 0.6223(5) 0.5349(6) 0.5335(3) 0.041(2) Uani 1 1 d . . . . .
H45 H 0.6013 0.5139 0.5619 0.049 Uiso 1 1 calc R . . . .
C46 C 0.5922(4) 0.5079(5) 0.4778(3) 0.0284(17) Uani 1 1 d . . . . .
H46 H 0.5494 0.4698 0.4677 0.034 Uiso 1 1 calc R . . . .
C47 C 0.4677(4) 0.8832(4) 0.3753(3) 0.0227(16) Uani 1 1 d . . . . .
C48 C 0.5120(4) 0.8391(5) 0.3456(3) 0.0277(17) Uani 1 1 d . . . . .
H48 H 0.5134 0.7752 0.3445 0.033 Uiso 1 1 calc R . . . .
C49 C 0.5536(5) 0.8902(5) 0.3180(3) 0.0354(19) Uani 1 1 d . . . . .
H49 H 0.5839 0.8608 0.2984 0.043 Uiso 1 1 calc R . . . .
C50 C 0.5510(5) 0.9823(5) 0.3189(3) 0.039(2) Uani 1 1 d . . . . .
H50 H 0.5797 1.0164 0.3001 0.046 Uiso 1 1 calc R . . . .
C51 C 0.5064(5) 1.0267(5) 0.3474(3) 0.042(2) Uani 1 1 d . . . . .
H51 H 0.5036 1.0906 0.3472 0.050 Uiso 1 1 calc R . . . .
C52 C 0.4663(4) 0.9764(5) 0.3759(3) 0.0313(18) Uani 1 1 d . . . . .
H52 H 0.4373 1.0064 0.3963 0.038 Uiso 1 1 calc R . . . .
C53 C 0.4884(4) 0.7915(5) 0.4809(3) 0.0238(16) Uani 1 1 d . . . . .
C54 C 0.5555(4) 0.8382(5) 0.5000(3) 0.0265(17) Uani 1 1 d . . . . .
H54 H 0.5683 0.8803 0.4753 0.032 Uiso 1 1 calc R . . . .
C55 C 0.6050(4) 0.8254(5) 0.5545(3) 0.0329(19) Uani 1 1 d . . . . .
H55 H 0.6512 0.8572 0.5663 0.039 Uiso 1 1 calc R . . . .
C56 C 0.5859(4) 0.7661(5) 0.5906(3) 0.0331(19) Uani 1 1 d . . . . .
H56 H 0.6181 0.7584 0.6283 0.040 Uiso 1 1 calc R . . . .
C57 C 0.5197(4) 0.7172(5) 0.5721(3) 0.0340(19) Uani 1 1 d . . . . .
H57 H 0.5074 0.6752 0.5971 0.041 Uiso 1 1 calc R . . . .
C58 C 0.4715(4) 0.7290(5) 0.5178(3) 0.0321(18) Uani 1 1 d . . . . .
H58 H 0.4267 0.6945 0.5056 0.039 Uiso 1 1 calc R . . . .
C59 C 0.3519(4) 0.8890(5) 0.4321(3) 0.0293(17) Uani 1 1 d . . . . .
C60 C 0.3657(5) 0.9221(5) 0.4873(4) 0.042(2) Uani 1 1 d . . . . .
H60 H 0.4110 0.9075 0.5160 0.051 Uiso 1 1 calc R . . . .
C61 C 0.3123(6) 0.9767(6) 0.4999(5) 0.055(3) Uani 1 1 d . . . . .
H61 H 0.3210 0.9993 0.5374 0.066 Uiso 1 1 calc R . . . .
C62 C 0.2470(6) 0.9982(6) 0.4586(5) 0.069(3) Uani 1 1 d . . . . .
H62 H 0.2113 1.0361 0.4678 0.083 Uiso 1 1 calc R . . . .
C63 C 0.2326(5) 0.9659(6) 0.4042(5) 0.076(4) Uani 1 1 d . . . . .
H63 H 0.1872 0.9806 0.3759 0.091 Uiso 1 1 calc R . . . .
C64 C 0.2862(5) 0.9107(6) 0.3913(4) 0.059(3) Uani 1 1 d . . . . .
H64 H 0.2769 0.8879 0.3538 0.071 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 P1 2.2799(17) . ?
Au1 C2 2.027(6) . ?
Au2 P2 2.2884(18) . ?
Au2 C3 2.053(6) . ?
Br1 Cu1 2.180(4) . ?
Br1' Cu1' 2.207(14) . ?
Cu1 C4 1.895(8) . ?
Cu1' C4 1.869(14) . ?
P1 C29 1.820(7) . ?
P1 C35 1.821(7) . ?
P1 C41 1.815(7) . ?
P2 C47 1.808(7) . ?
P2 C53 1.802(7) . ?
P2 C59 1.826(7) . ?
O1 C1 1.236(8) . ?
N1 C1 1.421(8) . ?
N1 C4 1.370(8) . ?
N1 C5 1.456(8) . ?
N2 C3 1.416(8) . ?
N2 C4 1.343(8) . ?
N2 C17 1.462(8) . ?
C1 C2 1.448(9) . ?
C2 C3 1.367(9) . ?
C5 C6 1.397(10) . ?
C5 C10 1.400(10) . ?
C6 C7 1.393(9) . ?
C6 C14 1.538(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.361(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.377(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(10) . ?
C10 C11 1.532(11) . ?
C11 H11 1.0000 . ?
C11 C12 1.534(12) . ?
C11 C13 1.524(11) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.530(10) . ?
C14 C16 1.529(10) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.402(10) . ?
C17 C22 1.397(10) . ?
C18 C19 1.384(10) . ?
C18 C26 1.518(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.397(9) . ?
C22 C23 1.524(10) . ?
C23 H23 1.0000 . ?
C23 C24 1.513(10) . ?
C23 C25 1.495(11) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.541(11) . ?
C26 C28 1.507(10) . ?
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 1.387(10) . ?
C29 C34 1.383(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.381(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.364(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.383(11) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(9) . ?
C35 C40 1.370(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.366(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.386(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.380(10) . ?
C39 H39 0.9500 . ?
C39 C40 1.397(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.370(10) . ?
C41 C46 1.392(9) . ?
C42 H42 0.9500 . ?
C42 C43 1.372(10) . ?
C43 H43 0.9500 . ?
C43 C44 1.373(11) . ?
C44 H44 0.9500 . ?
C44 C45 1.374(11) . ?
C45 H45 0.9500 . ?
C45 C46 1.377(10) . ?
C46 H46 0.9500 . ?
C47 C48 1.416(10) . ?
C47 C52 1.383(9) . ?
C48 H48 0.9500 . ?
C48 C49 1.397(10) . ?
C49 H49 0.9500 . ?
C49 C50 1.369(10) . ?
C50 H50 0.9500 . ?
C50 C51 1.401(11) . ?
C51 H51 0.9500 . ?
C51 C52 1.384(11) . ?
C52 H52 0.9500 . ?
C53 C54 1.386(9) . ?
C53 C58 1.399(9) . ?
C54 H54 0.9500 . ?
C54 C55 1.396(9) . ?
C55 H55 0.9500 . ?
C55 C56 1.371(10) . ?
C56 H56 0.9500 . ?
C56 C57 1.387(10) . ?
C57 H57 0.9500 . ?
C57 C58 1.382(10) . ?
C58 H58 0.9500 . ?
C59 C60 1.394(10) . ?
C59 C64 1.373(11) . ?
C60 H60 0.9500 . ?
C60 C61 1.388(11) . ?
C61 H61 0.9500 . ?
C61 C62 1.371(14) . ?
C62 H62 0.9500 . ?
C62 C63 1.369(15) . ?
C63 H63 0.9500 . ?
C63 C64 1.399(12) . ?
C64 H64 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Au1 P1 178.51(18) . . ?
C3 Au2 P2 179.39(19) . . ?
C4 Cu1 Br1 176.3(3) . . ?
C4 Cu1' Br1' 175.9(5) . . ?
C29 P1 Au1 111.9(2) . . ?
C29 P1 C35 104.8(3) . . ?
C35 P1 Au1 114.9(2) . . ?
C41 P1 Au1 112.6(2) . . ?
C41 P1 C29 106.1(3) . . ?
C41 P1 C35 105.8(3) . . ?
C47 P2 Au2 113.4(2) . . ?
C47 P2 C59 105.8(3) . . ?
C53 P2 Au2 117.8(2) . . ?
C53 P2 C47 104.4(3) . . ?
C53 P2 C59 104.2(3) . . ?
C59 P2 Au2 110.2(2) . . ?
C1 N1 C5 118.6(6) . . ?
C4 N1 C1 124.4(6) . . ?
C4 N1 C5 116.9(6) . . ?
C3 N2 C17 119.0(5) . . ?
C4 N2 C3 125.0(6) . . ?
C4 N2 C17 116.0(6) . . ?
O1 C1 N1 117.9(6) . . ?
O1 C1 C2 125.5(6) . . ?
N1 C1 C2 116.6(6) . . ?
C1 C2 Au1 118.5(5) . . ?
C3 C2 Au1 122.9(5) . . ?
C3 C2 C1 118.5(6) . . ?
N2 C3 Au2 120.7(4) . . ?
C2 C3 Au2 120.1(5) . . ?
C2 C3 N2 119.1(6) . . ?
N1 C4 Cu1 121.4(5) . . ?
N1 C4 Cu1' 125.2(6) . . ?
N2 C4 Cu1 122.9(5) . . ?
N2 C4 Cu1' 118.4(6) . . ?
N2 C4 N1 115.5(6) . . ?
C6 C5 N1 119.4(6) . . ?
C6 C5 C10 122.0(7) . . ?
C10 C5 N1 118.5(6) . . ?
C5 C6 C14 123.7(6) . . ?
C7 C6 C5 117.1(7) . . ?
C7 C6 C14 119.2(7) . . ?
C6 C7 H7 118.9 . . ?
C8 C7 C6 122.2(7) . . ?
C8 C7 H7 118.9 . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.6(7) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C10 121.4(8) . . ?
C10 C9 H9 119.3 . . ?
C5 C10 C11 122.4(7) . . ?
C9 C10 C5 117.4(7) . . ?
C9 C10 C11 120.1(7) . . ?
C10 C11 H11 107.6 . . ?
C10 C11 C12 109.5(8) . . ?
C12 C11 H11 107.6 . . ?
C13 C11 C10 112.5(7) . . ?
C13 C11 H11 107.6 . . ?
C13 C11 C12 111.7(7) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C14 H14 107.9 . . ?
C15 C14 C6 111.4(6) . . ?
C15 C14 H14 107.9 . . ?
C16 C14 C6 109.9(6) . . ?
C16 C14 H14 107.9 . . ?
C16 C14 C15 111.5(7) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N2 119.9(6) . . ?
C22 C17 N2 117.9(6) . . ?
C22 C17 C18 122.2(7) . . ?
C17 C18 C26 122.1(7) . . ?
C19 C18 C17 117.2(7) . . ?
C19 C18 C26 120.7(7) . . ?
C18 C19 H19 118.7 . . ?
C20 C19 C18 122.5(7) . . ?
C20 C19 H19 118.7 . . ?
C19 C20 H20 120.5 . . ?
C19 C20 C21 119.1(7) . . ?
C21 C20 H20 120.5 . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 121.0(7) . . ?
C22 C21 H21 119.5 . . ?
C17 C22 C23 123.9(6) . . ?
C21 C22 C17 117.9(6) . . ?
C21 C22 C23 118.2(6) . . ?
C22 C23 H23 107.8 . . ?
C24 C23 C22 111.2(6) . . ?
C24 C23 H23 107.8 . . ?
C25 C23 C22 111.4(6) . . ?
C25 C23 H23 107.8 . . ?
C25 C23 C24 110.6(7) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C18 C26 H26 108.1 . . ?
C18 C26 C27 111.1(6) . . ?
C27 C26 H26 108.1 . . ?
C28 C26 C18 111.3(7) . . ?
C28 C26 H26 108.1 . . ?
C28 C26 C27 110.1(7) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 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 P1 118.6(5) . . ?
C34 C29 P1 123.0(5) . . ?
C34 C29 C30 118.4(7) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.4(7) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.4(8) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.5(7) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.6 . . ?
C32 C33 C34 118.8(7) . . ?
C34 C33 H33 120.6 . . ?
C29 C34 C33 121.4(7) . . ?
C29 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C36 C35 P1 121.9(5) . . ?
C40 C35 P1 119.0(5) . . ?
C40 C35 C36 119.0(6) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 120.9(7) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.8(7) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.5(7) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 120.6 . . ?
C38 C39 C40 118.7(7) . . ?
C40 C39 H39 120.6 . . ?
C35 C40 C39 121.1(7) . . ?
C35 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C42 C41 P1 124.0(6) . . ?
C42 C41 C46 118.5(7) . . ?
C46 C41 P1 117.5(5) . . ?
C41 C42 H42 119.4 . . ?
C41 C42 C43 121.2(8) . . ?
C43 C42 H42 119.4 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0(8) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 119.9(7) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.1 . . ?
C44 C45 C46 119.8(8) . . ?
C46 C45 H45 120.1 . . ?
C41 C46 H46 119.7 . . ?
C45 C46 C41 120.6(7) . . ?
C45 C46 H46 119.7 . . ?
C48 C47 P2 117.9(5) . . ?
C52 C47 P2 123.1(6) . . ?
C52 C47 C48 118.9(7) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 C47 119.5(7) . . ?
C49 C48 H48 120.2 . . ?
C48 C49 H49 119.8 . . ?
C50 C49 C48 120.5(7) . . ?
C50 C49 H49 119.8 . . ?
C49 C50 H50 119.8 . . ?
C49 C50 C51 120.5(8) . . ?
C51 C50 H50 119.8 . . ?
C50 C51 H51 120.4 . . ?
C52 C51 C50 119.3(7) . . ?
C52 C51 H51 120.4 . . ?
C47 C52 C51 121.3(8) . . ?
C47 C52 H52 119.3 . . ?
C51 C52 H52 119.3 . . ?
C54 C53 P2 123.3(5) . . ?
C54 C53 C58 117.8(7) . . ?
C58 C53 P2 118.8(5) . . ?
C53 C54 H54 119.0 . . ?
C53 C54 C55 122.1(7) . . ?
C55 C54 H54 119.0 . . ?
C54 C55 H55 120.5 . . ?
C56 C55 C54 119.0(7) . . ?
C56 C55 H55 120.5 . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 120.0(7) . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 119.6 . . ?
C58 C57 C56 120.7(7) . . ?
C58 C57 H57 119.6 . . ?
C53 C58 H58 119.9 . . ?
C57 C58 C53 120.3(7) . . ?
C57 C58 H58 119.9 . . ?
C60 C59 P2 120.9(6) . . ?
C64 C59 P2 119.3(6) . . ?
C64 C59 C60 119.8(8) . . ?
C59 C60 H60 120.5 . . ?
C61 C60 C59 119.0(9) . . ?
C61 C60 H60 120.5 . . ?
C60 C61 H61 119.7 . . ?
C62 C61 C60 120.6(10) . . ?
C62 C61 H61 119.7 . . ?
C61 C62 H62 119.5 . . ?
C63 C62 C61 121.1(10) . . ?
C63 C62 H62 119.5 . . ?
C62 C63 H63 120.7 . . ?
C62 C63 C64 118.6(10) . . ?
C64 C63 H63 120.7 . . ?
C59 C64 C63 121.0(9) . . ?
C59 C64 H64 119.5 . . ?
C63 C64 H64 119.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.682 0.000 554.3 174.0 ?
2 0.000 -0.049 0.500 554.3 174.0 ?

_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_cu_dm16773_0m
_database_code_depnum_ccdc_archive 'CCDC 1528973'
_audit_update_record             
;
2017-01-22 deposited with the CCDC.
2018-05-09 downloaded from the CCDC.
;
_audit_creation_date             2016-11-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5261)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C82 H79 Au3 N2 O P3, Cl'
_chemical_formula_sum            'C82 H79 Au3 Cl0.25 N2 O P3'
_chemical_formula_weight         1801.14
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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                   13.9827(9)
_cell_length_b                   14.8116(11)
_cell_length_c                   36.774(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.166(3)
_cell_angle_gamma                90
_cell_volume                     7616.1(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    130
_cell_measurement_theta_max      66.397
_cell_measurement_theta_min      3.832
_shelx_estimated_absorpt_T_max   0.800
_shelx_estimated_absorpt_T_min   0.593
_exptl_absorpt_coefficient_mu    11.658
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1069 before and 0.0501 after correction.
The Ratio of minimum to maximum transmission is 0.5622.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3517
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_Laue_measured_fraction_full 0.936
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            37074
_diffrn_reflns_point_group_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.673
_diffrn_reflns_theta_min         2.403
_diffrn_ambient_temperature      130
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11057
_reflns_number_total             12906
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.648
_refine_diff_density_min         -1.913
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     837
_refine_ls_number_reflns         12906
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0816P)²+17.6753P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1464
_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 Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C23(H23), C26(H26)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21), C30(H30), C31(H31),
 C32(H32), C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C48(H48), C49(H49),
 C50(H50), C51(H51), C52(H52), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58),
  C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C66(H66), C67(H67),
 C68(H68), C69(H69), C70(H70), C72(H72), C73(H73), C74(H74), C75(H75), C76(H76),
  C78(H78), C79(H79), C80(H80), C81(H81), C82(H82)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C)
;
_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 0.19382(2) 0.29058(2) 0.20204(2) 0.03916(11) Uani 1 1 d . . . . .
Au2 Au 0.41895(2) 0.31500(2) 0.16310(2) 0.03960(11) Uani 1 1 d . . . . .
Au3 Au 0.37225(2) 0.32529(2) 0.34924(2) 0.03676(11) Uani 1 1 d . . . . .
P1 P 0.06175(13) 0.26952(16) 0.16615(5) 0.0435(5) Uani 1 1 d . . . . .
P2 P 0.43924(15) 0.33573(15) 0.10236(5) 0.0420(4) Uani 1 1 d . . . . .
P3 P 0.36164(14) 0.34467(16) 0.41056(5) 0.0417(4) Uani 1 1 d . . . . .
O1 O 0.5673(4) 0.2942(8) 0.22937(17) 0.096(4) Uani 1 1 d . . . . .
N1 N 0.3071(4) 0.3037(4) 0.27220(14) 0.0282(12) Uani 1 1 d . . . . .
N2 N 0.4705(4) 0.3049(4) 0.27857(15) 0.0330(13) Uani 1 1 d . . . . .
C1 C 0.3134(5) 0.2999(5) 0.23364(17) 0.0342(15) Uani 1 1 d . . . . .
C2 C 0.4008(5) 0.3009(6) 0.21842(16) 0.0362(17) Uani 1 1 d . . . . .
C3 C 0.4845(6) 0.2985(6) 0.23957(19) 0.0430(19) Uani 1 1 d . . . . .
C4 C 0.3830(5) 0.3075(5) 0.29348(17) 0.0316(15) Uani 1 1 d . . . . .
C5 C 0.2125(5) 0.3092(6) 0.28922(18) 0.0365(16) Uani 1 1 d . . . . .
C6 C 0.1717(6) 0.2298(6) 0.3031(2) 0.0434(18) Uani 1 1 d . . . . .
C7 C 0.0863(7) 0.2391(9) 0.3223(3) 0.065(3) Uani 1 1 d . . . . .
H7 H 0.0579 0.1873 0.3330 0.078 Uiso 1 1 calc R . . . .
C8 C 0.0424(7) 0.3219(9) 0.3261(3) 0.069(3) Uani 1 1 d . . . . .
H8 H -0.0157 0.3269 0.3393 0.083 Uiso 1 1 calc R . . . .
C9 C 0.0833(7) 0.3979(9) 0.3106(3) 0.067(3) Uani 1 1 d . . . . .
H9 H 0.0523 0.4546 0.3132 0.080 Uiso 1 1 calc R . . . .
C10 C 0.1689(6) 0.3932(6) 0.2913(2) 0.0478(19) Uani 1 1 d . . . . .
C11 C 0.2113(7) 0.4787(7) 0.2750(3) 0.055(2) Uani 1 1 d . . . . .
H11 H 0.2670 0.4597 0.2598 0.066 Uiso 1 1 calc R . . . .
C12 C 0.1401(11) 0.5249(11) 0.2495(4) 0.100(4) Uani 1 1 d . . . . .
H12A H 0.1149 0.4807 0.2321 0.149 Uiso 1 1 calc GR . . . .
H12B H 0.1724 0.5735 0.2363 0.149 Uiso 1 1 calc GR . . . .
H12C H 0.0873 0.5501 0.2637 0.149 Uiso 1 1 calc GR . . . .
C13 C 0.2492(11) 0.5398(10) 0.3039(4) 0.088(4) Uani 1 1 d . . . . .
H13A H 0.1974 0.5567 0.3204 0.132 Uiso 1 1 calc GR . . . .
H13B H 0.2758 0.5943 0.2926 0.132 Uiso 1 1 calc GR . . . .
H13C H 0.2996 0.5086 0.3176 0.132 Uiso 1 1 calc GR . . . .
C14 C 0.2131(7) 0.1380(7) 0.2978(3) 0.058(2) Uani 1 1 d . . . . .
H14 H 0.2739 0.1450 0.2838 0.069 Uiso 1 1 calc R . . . .
C15 C 0.1467(10) 0.0797(9) 0.2755(4) 0.090(4) Uani 1 1 d . . . . .
H15A H 0.0899 0.0649 0.2899 0.135 Uiso 1 1 calc GR . . . .
H15B H 0.1797 0.0239 0.2687 0.135 Uiso 1 1 calc GR . . . .
H15C H 0.1274 0.1124 0.2535 0.135 Uiso 1 1 calc GR . . . .
C16 C 0.2369(12) 0.0895(11) 0.3330(4) 0.097(4) Uani 1 1 d . . . . .
H16A H 0.2764 0.1287 0.3483 0.145 Uiso 1 1 calc GR . . . .
H16B H 0.2721 0.0339 0.3275 0.145 Uiso 1 1 calc GR . . . .
H16C H 0.1776 0.0745 0.3458 0.145 Uiso 1 1 calc GR . . . .
C17 C 0.5556(5) 0.3079(5) 0.30121(18) 0.0367(16) Uani 1 1 d . . . . .
C18 C 0.5986(5) 0.3913(6) 0.3069(2) 0.0441(19) Uani 1 1 d . . . . .
C19 C 0.6866(6) 0.3921(8) 0.3256(2) 0.059(2) Uani 1 1 d . . . . .
H19 H 0.7192 0.4476 0.3293 0.071 Uiso 1 1 calc R . . . .
C20 C 0.7252(7) 0.3142(8) 0.3384(2) 0.062(3) Uani 1 1 d . . . . .
H20 H 0.7853 0.3157 0.3504 0.075 Uiso 1 1 calc R . . . .
C21 C 0.6785(6) 0.2326(8) 0.3341(2) 0.055(2) Uani 1 1 d . . . . .
H21 H 0.7045 0.1792 0.3445 0.065 Uiso 1 1 calc R . . . .
C22 C 0.5925(5) 0.2290(6) 0.31456(19) 0.0428(18) Uani 1 1 d . . . . .
C23 C 0.5445(7) 0.1386(7) 0.3094(3) 0.061(2) Uani 1 1 d . . . . .
H23 H 0.4862 0.1488 0.2942 0.073 Uiso 1 1 calc R . . . .
C24 C 0.5109(11) 0.0986(10) 0.3461(4) 0.092(4) Uani 1 1 d . . . . .
H24A H 0.5644 0.0986 0.3634 0.138 Uiso 1 1 calc GR . . . .
H24B H 0.4886 0.0366 0.3423 0.138 Uiso 1 1 calc GR . . . .
H24C H 0.4586 0.1354 0.3557 0.138 Uiso 1 1 calc GR . . . .
C25 C 0.6073(13) 0.0707(12) 0.2893(5) 0.117(6) Uani 1 1 d . . . . .
H25A H 0.6094 0.0863 0.2634 0.175 Uiso 1 1 calc GR . . . .
H25B H 0.5806 0.0099 0.2922 0.175 Uiso 1 1 calc GR . . . .
H25C H 0.6722 0.0722 0.2994 0.175 Uiso 1 1 calc GR . . . .
C26 C 0.5563(7) 0.4800(7) 0.2928(3) 0.062(2) Uani 1 1 d . . . . .
H26 H 0.4936 0.4668 0.2808 0.074 Uiso 1 1 calc R . . . .
C27 C 0.6213(12) 0.5262(12) 0.2654(4) 0.113(6) Uani 1 1 d . . . . .
H27A H 0.6875 0.5240 0.2742 0.169 Uiso 1 1 calc GR . . . .
H27B H 0.6016 0.5893 0.2625 0.169 Uiso 1 1 calc GR . . . .
H27C H 0.6166 0.4952 0.2420 0.169 Uiso 1 1 calc GR . . . .
C28 C 0.5388(11) 0.5462(9) 0.3248(4) 0.088(4) Uani 1 1 d . . . . .
H28A H 0.4980 0.5171 0.3430 0.132 Uiso 1 1 calc GR . . . .
H28B H 0.5071 0.6007 0.3157 0.132 Uiso 1 1 calc GR . . . .
H28C H 0.6001 0.5625 0.3360 0.132 Uiso 1 1 calc GR . . . .
C29 C -0.0486(5) 0.2790(7) 0.1925(2) 0.0473(19) Uani 1 1 d . . . . .
C30 C -0.0399(6) 0.2765(7) 0.2305(3) 0.055(2) Uani 1 1 d . . . . .
H30 H 0.0208 0.2693 0.2419 0.066 Uiso 1 1 calc R . . . .
C31 C -0.1249(7) 0.2852(9) 0.2515(3) 0.069(3) Uani 1 1 d . . . . .
H31 H -0.1213 0.2837 0.2773 0.083 Uiso 1 1 calc R . . . .
C32 C -0.2109(7) 0.2957(8) 0.2348(3) 0.061(2) Uani 1 1 d . . . . .
H32 H -0.2669 0.3012 0.2492 0.073 Uiso 1 1 calc R . . . .
C33 C -0.2188(6) 0.2985(7) 0.1976(3) 0.060(2) Uani 1 1 d . . . . .
H33 H -0.2798 0.3051 0.1864 0.072 Uiso 1 1 calc R . . . .
C34 C -0.1370(6) 0.2915(7) 0.1765(3) 0.056(2) Uani 1 1 d . . . . .
H34 H -0.1418 0.2955 0.1507 0.067 Uiso 1 1 calc R . . . .
C35 C 0.0461(6) 0.3485(7) 0.1287(3) 0.053(2) Uani 1 1 d . . . . .
C36 C 0.0284(9) 0.4371(9) 0.1367(4) 0.077(3) Uani 1 1 d . . . . .
H36 H 0.0236 0.4558 0.1613 0.092 Uiso 1 1 calc R . . . .
C37 C 0.0173(12) 0.5000(12) 0.1087(5) 0.108(5) Uani 1 1 d . . . . .
H37 H 0.0051 0.5615 0.1145 0.129 Uiso 1 1 calc R . . . .
C38 C 0.0239(10) 0.4745(12) 0.0740(5) 0.103(5) Uani 1 1 d . . . . .
H38 H 0.0139 0.5174 0.0551 0.123 Uiso 1 1 calc R . . . .
C39 C 0.0446(12) 0.3888(12) 0.0657(3) 0.098(5) Uani 1 1 d . . . . .
H39 H 0.0541 0.3727 0.0410 0.118 Uiso 1 1 calc R . . . .
C40 C 0.0524(11) 0.3229(9) 0.0924(3) 0.084(4) Uani 1 1 d . . . . .
H40 H 0.0620 0.2615 0.0860 0.100 Uiso 1 1 calc R . . . .
C41 C 0.0629(6) 0.1595(7) 0.1448(2) 0.050(2) Uani 1 1 d . . . . .
C42 C -0.0194(7) 0.1145(8) 0.1342(3) 0.065(3) Uani 1 1 d . . . . .
H42 H -0.0803 0.1402 0.1392 0.078 Uiso 1 1 calc R . . . .
C43 C -0.0137(11) 0.0330(9) 0.1164(3) 0.081(3) Uani 1 1 d . . . . .
H43 H -0.0714 0.0039 0.1093 0.097 Uiso 1 1 calc R . . . .
C44 C 0.0701(13) -0.0074(9) 0.1086(4) 0.090(4) Uani 1 1 d . . . . .
H44 H 0.0719 -0.0634 0.0961 0.108 Uiso 1 1 calc R . . . .
C45 C 0.1567(11) 0.0370(10) 0.1200(3) 0.089(4) Uani 1 1 d . . . . .
H45 H 0.2168 0.0096 0.1152 0.106 Uiso 1 1 calc R . . . .
C46 C 0.1530(8) 0.1196(8) 0.1378(3) 0.066(3) Uani 1 1 d . . . . .
H46 H 0.2102 0.1490 0.1452 0.080 Uiso 1 1 calc R . . . .
C47 C 0.3866(6) 0.4389(7) 0.0846(2) 0.050(2) Uani 1 1 d . . . . .
C48 C 0.3025(7) 0.4681(8) 0.1005(3) 0.064(2) Uani 1 1 d . . . . .
H48 H 0.2738 0.4348 0.1197 0.076 Uiso 1 1 calc R . . . .
C49 C 0.2604(8) 0.5491(9) 0.0875(4) 0.081(3) Uani 1 1 d . . . . .
H49 H 0.2029 0.5708 0.0980 0.097 Uiso 1 1 calc R . . . .
C50 C 0.3026(11) 0.5956(9) 0.0598(5) 0.094(4) Uani 1 1 d . . . . .
H50 H 0.2731 0.6487 0.0506 0.113 Uiso 1 1 calc R . . . .
C51 C 0.3860(10) 0.5667(9) 0.0455(4) 0.084(4) Uani 1 1 d . . . . .
H51 H 0.4155 0.6009 0.0268 0.101 Uiso 1 1 calc R . . . .
C52 C 0.4290(9) 0.4885(8) 0.0576(3) 0.068(3) Uani 1 1 d . . . . .
H52 H 0.4877 0.4691 0.0473 0.082 Uiso 1 1 calc R . . . .
C53 C 0.3842(6) 0.2439(6) 0.0766(2) 0.0465(19) Uani 1 1 d . . . . .
C54 C 0.3069(8) 0.2555(8) 0.0543(2) 0.060(2) Uani 1 1 d . . . . .
H54 H 0.2831 0.3145 0.0499 0.072 Uiso 1 1 calc R . . . .
C55 C 0.2633(9) 0.1826(9) 0.0383(3) 0.076(3) Uani 1 1 d . . . . .
H55 H 0.2092 0.1914 0.0230 0.091 Uiso 1 1 calc R . . . .
C56 C 0.2975(9) 0.0972(8) 0.0443(3) 0.069(3) Uani 1 1 d . . . . .
H56 H 0.2662 0.0464 0.0339 0.083 Uiso 1 1 calc R . . . .
C57 C 0.3786(10) 0.0861(8) 0.0657(3) 0.074(3) Uani 1 1 d . . . . .
H57 H 0.4051 0.0276 0.0690 0.088 Uiso 1 1 calc R . . . .
C58 C 0.4198(8) 0.1581(7) 0.0820(3) 0.058(2) Uani 1 1 d . . . . .
H58 H 0.4740 0.1496 0.0973 0.070 Uiso 1 1 calc R . . . .
C59 C 0.5639(6) 0.3412(6) 0.0876(2) 0.0464(19) Uani 1 1 d . . . . .
C60 C 0.5916(8) 0.3133(7) 0.0531(2) 0.058(2) Uani 1 1 d . . . . .
H60 H 0.5470 0.2852 0.0372 0.069 Uiso 1 1 calc R . . . .
C61 C 0.6845(8) 0.3271(8) 0.0423(3) 0.064(3) Uani 1 1 d . . . . .
H61 H 0.7030 0.3105 0.0183 0.077 Uiso 1 1 calc R . . . .
C62 C 0.7517(8) 0.3645(9) 0.0654(3) 0.074(3) Uani 1 1 d . . . . .
H62 H 0.8166 0.3707 0.0582 0.089 Uiso 1 1 calc R . . . .
C63 C 0.7215(8) 0.3928(9) 0.0996(3) 0.075(3) Uani 1 1 d . . . . .
H63 H 0.7651 0.4232 0.1153 0.090 Uiso 1 1 calc R . . . .
C64 C 0.6301(7) 0.3775(8) 0.1109(3) 0.061(2) Uani 1 1 d . . . . .
H64 H 0.6123 0.3921 0.1351 0.073 Uiso 1 1 calc R . . . .
C65 C 0.2996(7) 0.4481(7) 0.4226(2) 0.051(2) Uani 1 1 d . . . . .
C66 C 0.2336(8) 0.4552(8) 0.4506(3) 0.061(2) Uani 1 1 d . . . . .
H66 H 0.2159 0.4025 0.4637 0.074 Uiso 1 1 calc R . . . .
C67 C 0.1934(9) 0.5364(9) 0.4597(3) 0.076(3) Uani 1 1 d . . . . .
H67 H 0.1495 0.5405 0.4793 0.091 Uiso 1 1 calc R . . . .
C68 C 0.2178(9) 0.6128(9) 0.4397(4) 0.080(3) Uani 1 1 d . . . . .
H68 H 0.1896 0.6691 0.4458 0.096 Uiso 1 1 calc R . . . .
C69 C 0.2803(9) 0.6087(8) 0.4120(4) 0.078(3) Uani 1 1 d . . . . .
H69 H 0.2958 0.6613 0.3985 0.094 Uiso 1 1 calc R . . . .
C70 C 0.3218(9) 0.5264(9) 0.4036(3) 0.072(3) Uani 1 1 d . . . . .
H70 H 0.3667 0.5234 0.3843 0.087 Uiso 1 1 calc R . . . .
C71 C 0.2968(6) 0.2513(6) 0.4318(2) 0.0472(19) Uani 1 1 d . . . . .
C72 C 0.3433(9) 0.1889(8) 0.4520(4) 0.074(3) Uani 1 1 d . . . . .
H72 H 0.4099 0.1948 0.4566 0.088 Uiso 1 1 calc R . . . .
C73 C 0.2926(12) 0.1150(10) 0.4664(4) 0.102(5) Uani 1 1 d . . . . .
H73 H 0.3257 0.0704 0.4801 0.122 Uiso 1 1 calc R . . . .
C74 C 0.1990(13) 0.1068(11) 0.4610(4) 0.102(5) Uani 1 1 d . . . . .
H74 H 0.1657 0.0570 0.4712 0.123 Uiso 1 1 calc R . . . .
C75 C 0.1489(9) 0.1713(10) 0.4404(5) 0.091(4) Uani 1 1 d . . . . .
H75 H 0.0818 0.1668 0.4366 0.109 Uiso 1 1 calc R . . . .
C76 C 0.2009(9) 0.2407(9) 0.4260(4) 0.078(3) Uani 1 1 d . . . . .
H76 H 0.1687 0.2838 0.4112 0.094 Uiso 1 1 calc R . . . .
C77 C 0.4764(6) 0.3510(6) 0.4333(2) 0.0433(17) Uani 1 1 d . . . . .
C78 C 0.5601(6) 0.3291(7) 0.4144(2) 0.052(2) Uani 1 1 d . . . . .
H78 H 0.5567 0.3129 0.3894 0.063 Uiso 1 1 calc R . . . .
C79 C 0.6474(7) 0.3309(7) 0.4319(3) 0.056(2) Uani 1 1 d . . . . .
H79 H 0.7039 0.3156 0.4190 0.067 Uiso 1 1 calc R . . . .
C80 C 0.6530(7) 0.3548(8) 0.4679(3) 0.060(2) Uani 1 1 d . . . . .
H80 H 0.7135 0.3557 0.4798 0.072 Uiso 1 1 calc R . . . .
C81 C 0.5719(8) 0.3774(8) 0.4870(2) 0.064(3) Uani 1 1 d . . . . .
H81 H 0.5765 0.3934 0.5120 0.077 Uiso 1 1 calc R . . . .
C82 C 0.4829(7) 0.3766(7) 0.4697(2) 0.057(2) Uani 1 1 d . . . . .
H82 H 0.4270 0.3934 0.4827 0.069 Uiso 1 1 calc R . . . .
Cl1 Cl 0.0956(3) -0.2531(4) 0.08916(16) 0.1321(17) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.2881(18) . ?
Au1 C1 2.038(7) . ?
Au2 P2 2.2735(18) . ?
Au2 C2 2.061(6) . ?
Au3 P3 2.2784(17) . ?
Au3 C4 2.073(6) . ?
P1 C29 1.830(8) . ?
P1 C35 1.820(9) . ?
P1 C41 1.809(10) . ?
P2 C47 1.816(10) . ?
P2 C53 1.826(9) . ?
P2 C59 1.829(9) . ?
P3 C65 1.816(10) . ?
P3 C71 1.831(9) . ?
P3 C77 1.810(9) . ?
O1 C3 1.219(10) . ?
N1 C1 1.422(8) . ?
N1 C4 1.317(9) . ?
N1 C5 1.468(9) . ?
N2 C3 1.451(9) . ?
N2 C4 1.343(9) . ?
N2 C17 1.451(10) . ?
C1 C2 1.346(10) . ?
C2 C3 1.404(11) . ?
C5 C6 1.404(12) . ?
C5 C10 1.388(12) . ?
C6 C7 1.396(12) . ?
C6 C14 1.491(14) . ?
C7 H7 0.9500 . ?
C7 C8 1.379(17) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(17) . ?
C9 H9 0.9500 . ?
C9 C10 1.394(12) . ?
C10 C11 1.522(14) . ?
C11 H11 1.0000 . ?
C11 C12 1.527(16) . ?
C11 C13 1.491(17) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.509(17) . ?
C14 C16 1.515(16) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.389(12) . ?
C17 C22 1.369(12) . ?
C18 C19 1.408(11) . ?
C18 C26 1.530(14) . ?
C19 H19 0.9500 . ?
C19 C20 1.357(16) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(16) . ?
C21 H21 0.9500 . ?
C21 C22 1.400(12) . ?
C22 C23 1.510(15) . ?
C23 H23 1.0000 . ?
C23 C24 1.546(17) . ?
C23 C25 1.527(16) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.521(15) . ?
C26 C28 1.551(17) . ?
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 1.404(13) . ?
C29 C34 1.379(12) . ?
C30 H30 0.9500 . ?
C30 C31 1.425(13) . ?
C31 H31 0.9500 . ?
C31 C32 1.359(15) . ?
C32 H32 0.9500 . ?
C32 C33 1.374(16) . ?
C33 H33 0.9500 . ?
C33 C34 1.390(14) . ?
C34 H34 0.9500 . ?
C35 C36 1.368(17) . ?
C35 C40 1.389(16) . ?
C36 H36 0.9500 . ?
C36 C37 1.396(19) . ?
C37 H37 0.9500 . ?
C37 C38 1.34(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.34(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.389(17) . ?
C40 H40 0.9500 . ?
C41 C42 1.386(14) . ?
C41 C46 1.415(14) . ?
C42 H42 0.9500 . ?
C42 C43 1.375(17) . ?
C43 H43 0.9500 . ?
C43 C44 1.35(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.44(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.389(18) . ?
C46 H46 0.9500 . ?
C47 C48 1.385(13) . ?
C47 C52 1.372(13) . ?
C48 H48 0.9500 . ?
C48 C49 1.419(17) . ?
C49 H49 0.9500 . ?
C49 C50 1.36(2) . ?
C50 H50 0.9500 . ?
C50 C51 1.35(2) . ?
C51 H51 0.9500 . ?
C51 C52 1.379(16) . ?
C52 H52 0.9500 . ?
C53 C54 1.366(14) . ?
C53 C58 1.379(14) . ?
C54 H54 0.9500 . ?
C54 C55 1.372(17) . ?
C55 H55 0.9500 . ?
C55 C56 1.370(17) . ?
C56 H56 0.9500 . ?
C56 C57 1.389(18) . ?
C57 H57 0.9500 . ?
C57 C58 1.352(16) . ?
C58 H58 0.9500 . ?
C59 C60 1.393(12) . ?
C59 C64 1.369(14) . ?
C60 H60 0.9500 . ?
C60 C61 1.375(15) . ?
C61 H61 0.9500 . ?
C61 C62 1.382(18) . ?
C62 H62 0.9500 . ?
C62 C63 1.393(17) . ?
C63 H63 0.9500 . ?
C63 C64 1.364(16) . ?
C64 H64 0.9500 . ?
C65 C66 1.387(12) . ?
C65 C70 1.388(16) . ?
C66 H66 0.9500 . ?
C66 C67 1.371(16) . ?
C67 H67 0.9500 . ?
C67 C68 1.391(19) . ?
C68 H68 0.9500 . ?
C68 C69 1.346(18) . ?
C69 H69 0.9500 . ?
C69 C70 1.386(18) . ?
C70 H70 0.9500 . ?
C71 C72 1.351(16) . ?
C71 C76 1.367(15) . ?
C72 H72 0.9500 . ?
C72 C73 1.408(18) . ?
C73 H73 0.9500 . ?
C73 C74 1.33(2) . ?
C74 H74 0.9500 . ?
C74 C75 1.41(2) . ?
C75 H75 0.9500 . ?
C75 C76 1.367(19) . ?
C76 H76 0.9500 . ?
C77 C78 1.402(12) . ?
C77 C82 1.394(12) . ?
C78 H78 0.9500 . ?
C78 C79 1.378(13) . ?
C79 H79 0.9500 . ?
C79 C80 1.372(14) . ?
C80 H80 0.9500 . ?
C80 C81 1.378(15) . ?
C81 H81 0.9500 . ?
C81 C82 1.395(14) . ?
C82 H82 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 P1 176.0(2) . . ?
C2 Au2 P2 178.1(2) . . ?
C4 Au3 P3 179.6(2) . . ?
C29 P1 Au1 111.4(3) . . ?
C35 P1 Au1 116.4(3) . . ?
C35 P1 C29 104.6(4) . . ?
C41 P1 Au1 111.4(3) . . ?
C41 P1 C29 107.9(4) . . ?
C41 P1 C35 104.6(4) . . ?
C47 P2 Au2 114.5(3) . . ?
C47 P2 C53 105.7(4) . . ?
C47 P2 C59 104.0(4) . . ?
C53 P2 Au2 110.8(3) . . ?
C53 P2 C59 106.3(4) . . ?
C59 P2 Au2 114.7(3) . . ?
C65 P3 Au3 112.4(3) . . ?
C65 P3 C71 107.2(4) . . ?
C71 P3 Au3 111.2(3) . . ?
C77 P3 Au3 113.8(3) . . ?
C77 P3 C65 105.5(4) . . ?
C77 P3 C71 106.3(4) . . ?
C1 N1 C5 119.1(6) . . ?
C4 N1 C1 122.8(6) . . ?
C4 N1 C5 118.0(5) . . ?
C3 N2 C17 117.1(6) . . ?
C4 N2 C3 122.1(6) . . ?
C4 N2 C17 120.8(5) . . ?
N1 C1 Au1 121.2(5) . . ?
C2 C1 Au1 120.5(5) . . ?
C2 C1 N1 118.2(6) . . ?
C1 C2 Au2 121.7(5) . . ?
C1 C2 C3 121.7(6) . . ?
C3 C2 Au2 116.4(5) . . ?
O1 C3 N2 116.0(7) . . ?
O1 C3 C2 128.4(7) . . ?
C2 C3 N2 115.5(6) . . ?
N1 C4 Au3 122.2(5) . . ?
N1 C4 N2 119.3(6) . . ?
N2 C4 Au3 118.4(5) . . ?
C6 C5 N1 118.5(7) . . ?
C10 C5 N1 118.0(7) . . ?
C10 C5 C6 123.5(7) . . ?
C5 C6 C14 123.9(7) . . ?
C7 C6 C5 116.8(9) . . ?
C7 C6 C14 119.3(9) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.3(10) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.8(8) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.6(10) . . ?
C10 C9 H9 119.2 . . ?
C5 C10 C9 116.8(9) . . ?
C5 C10 C11 123.5(7) . . ?
C9 C10 C11 119.6(9) . . ?
C10 C11 H11 106.9 . . ?
C10 C11 C12 111.2(10) . . ?
C12 C11 H11 106.9 . . ?
C13 C11 C10 111.2(9) . . ?
C13 C11 H11 106.9 . . ?
C13 C11 C12 113.3(11) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C14 H14 107.6 . . ?
C6 C14 C15 110.7(9) . . ?
C6 C14 C16 114.0(10) . . ?
C15 C14 H14 107.6 . . ?
C15 C14 C16 109.0(11) . . ?
C16 C14 H14 107.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N2 117.9(7) . . ?
C22 C17 N2 119.2(7) . . ?
C22 C17 C18 122.9(7) . . ?
C17 C18 C19 117.2(9) . . ?
C17 C18 C26 123.1(7) . . ?
C19 C18 C26 119.6(9) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.6(9) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.1(8) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.8(9) . . ?
C22 C21 H21 120.1 . . ?
C17 C22 C21 118.3(9) . . ?
C17 C22 C23 123.1(7) . . ?
C21 C22 C23 118.6(8) . . ?
C22 C23 H23 107.3 . . ?
C22 C23 C24 111.5(9) . . ?
C22 C23 C25 112.9(11) . . ?
C24 C23 H23 107.3 . . ?
C25 C23 H23 107.3 . . ?
C25 C23 C24 110.3(12) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C18 C26 H26 108.6 . . ?
C18 C26 C28 110.4(9) . . ?
C27 C26 C18 112.3(10) . . ?
C27 C26 H26 108.6 . . ?
C27 C26 C28 108.3(11) . . ?
C28 C26 H26 108.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 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 P1 117.0(6) . . ?
C34 C29 P1 122.7(7) . . ?
C34 C29 C30 120.3(8) . . ?
C29 C30 H30 121.1 . . ?
C29 C30 C31 117.8(8) . . ?
C31 C30 H30 121.1 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.3(10) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.2 . . ?
C31 C32 C33 121.5(9) . . ?
C33 C32 H32 119.2 . . ?
C32 C33 H33 120.3 . . ?
C32 C33 C34 119.4(8) . . ?
C34 C33 H33 120.3 . . ?
C29 C34 C33 120.6(9) . . ?
C29 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C36 C35 P1 118.3(9) . . ?
C36 C35 C40 118.7(10) . . ?
C40 C35 P1 122.9(9) . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.1(13) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.5(15) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.1(13) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 119.2 . . ?
C38 C39 C40 121.6(14) . . ?
C40 C39 H39 119.2 . . ?
C35 C40 H40 120.6 . . ?
C39 C40 C35 118.8(13) . . ?
C39 C40 H40 120.6 . . ?
C42 C41 P1 123.1(8) . . ?
C42 C41 C46 119.2(10) . . ?
C46 C41 P1 117.7(8) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.4(11) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 118.6 . . ?
C44 C43 C42 122.8(13) . . ?
C44 C43 H43 118.6 . . ?
C43 C44 H44 121.0 . . ?
C43 C44 C45 117.9(12) . . ?
C45 C44 H44 121.0 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.4(12) . . ?
C46 C45 H45 119.8 . . ?
C41 C46 H46 120.4 . . ?
C45 C46 C41 119.2(12) . . ?
C45 C46 H46 120.4 . . ?
C48 C47 P2 117.0(7) . . ?
C52 C47 P2 122.4(8) . . ?
C52 C47 C48 120.5(10) . . ?
C47 C48 H48 120.9 . . ?
C47 C48 C49 118.2(11) . . ?
C49 C48 H48 120.9 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.0(12) . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 119.8 . . ?
C51 C50 C49 120.4(12) . . ?
C51 C50 H50 119.8 . . ?
C50 C51 H51 119.4 . . ?
C50 C51 C52 121.1(12) . . ?
C52 C51 H51 119.4 . . ?
C47 C52 C51 119.7(11) . . ?
C47 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C54 C53 P2 123.3(8) . . ?
C54 C53 C58 119.1(9) . . ?
C58 C53 P2 117.4(7) . . ?
C53 C54 H54 119.7 . . ?
C53 C54 C55 120.6(10) . . ?
C55 C54 H54 119.7 . . ?
C54 C55 H55 119.9 . . ?
C56 C55 C54 120.1(11) . . ?
C56 C55 H55 119.9 . . ?
C55 C56 H56 120.5 . . ?
C55 C56 C57 119.1(10) . . ?
C57 C56 H56 120.5 . . ?
C56 C57 H57 119.9 . . ?
C58 C57 C56 120.3(11) . . ?
C58 C57 H57 119.9 . . ?
C53 C58 H58 119.7 . . ?
C57 C58 C53 120.7(11) . . ?
C57 C58 H58 119.6 . . ?
C60 C59 P2 121.6(8) . . ?
C64 C59 P2 118.4(7) . . ?
C64 C59 C60 119.9(9) . . ?
C59 C60 H60 120.5 . . ?
C61 C60 C59 119.0(10) . . ?
C61 C60 H60 120.5 . . ?
C60 C61 H61 119.2 . . ?
C60 C61 C62 121.6(9) . . ?
C62 C61 H61 119.2 . . ?
C61 C62 H62 121.0 . . ?
C61 C62 C63 118.0(10) . . ?
C63 C62 H62 121.0 . . ?
C62 C63 H63 119.6 . . ?
C64 C63 C62 120.8(11) . . ?
C64 C63 H63 119.6 . . ?
C59 C64 H64 119.8 . . ?
C63 C64 C59 120.5(9) . . ?
C63 C64 H64 119.8 . . ?
C66 C65 P3 124.3(8) . . ?
C70 C65 P3 118.3(7) . . ?
C70 C65 C66 117.4(9) . . ?
C65 C66 H66 119.3 . . ?
C67 C66 C65 121.4(11) . . ?
C67 C66 H66 119.3 . . ?
C66 C67 H67 120.5 . . ?
C66 C67 C68 119.0(10) . . ?
C68 C67 H67 120.5 . . ?
C67 C68 H68 119.2 . . ?
C69 C68 C67 121.6(11) . . ?
C69 C68 H68 119.2 . . ?
C68 C69 H69 120.6 . . ?
C68 C69 C70 118.8(12) . . ?
C70 C69 H69 120.6 . . ?
C65 C70 C69 121.9(10) . . ?
C65 C70 H70 119.1 . . ?
C69 C70 H70 119.1 . . ?
C72 C71 P3 121.0(8) . . ?
C72 C71 C76 118.6(10) . . ?
C76 C71 P3 120.4(8) . . ?
C71 C72 H72 120.1 . . ?
C71 C72 C73 119.7(12) . . ?
C73 C72 H72 120.1 . . ?
C72 C73 H73 119.6 . . ?
C74 C73 C72 120.8(15) . . ?
C74 C73 H73 119.6 . . ?
C73 C74 H74 119.7 . . ?
C73 C74 C75 120.5(13) . . ?
C75 C74 H74 119.7 . . ?
C74 C75 H75 121.5 . . ?
C76 C75 C74 117.1(13) . . ?
C76 C75 H75 121.5 . . ?
C71 C76 C75 123.2(13) . . ?
C71 C76 H76 118.4 . . ?
C75 C76 H76 118.4 . . ?
C78 C77 P3 119.9(6) . . ?
C82 C77 P3 120.9(7) . . ?
C82 C77 C78 119.1(8) . . ?
C77 C78 H78 119.9 . . ?
C79 C78 C77 120.3(8) . . ?
C79 C78 H78 119.9 . . ?
C78 C79 H79 119.9 . . ?
C80 C79 C78 120.2(9) . . ?
C80 C79 H79 119.9 . . ?
C79 C80 H80 119.6 . . ?
C79 C80 C81 120.7(9) . . ?
C81 C80 H80 119.6 . . ?
C80 C81 H81 120.0 . . ?
C80 C81 C82 119.9(9) . . ?
C82 C81 H81 120.0 . . ?
C77 C82 C81 119.7(9) . . ?
C77 C82 H82 120.1 . . ?
C81 C82 H82 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 P1 C29 C30 -14.1(9) . . . . ?
Au1 P1 C29 C34 163.4(8) . . . . ?
Au1 P1 C35 C36 -66.0(8) . . . . ?
Au1 P1 C35 C40 113.1(10) . . . . ?
Au1 P1 C41 C42 153.4(8) . . . . ?
Au1 P1 C41 C46 -28.5(8) . . . . ?
Au1 C1 C2 Au2 10.6(10) . . . . ?
Au1 C1 C2 C3 -173.8(7) . . . . ?
Au2 P2 C47 C48 -34.1(9) . . . . ?
Au2 P2 C47 C52 143.4(8) . . . . ?
Au2 P2 C53 C54 113.4(7) . . . . ?
Au2 P2 C53 C58 -62.5(7) . . . . ?
Au2 P2 C59 C60 150.5(7) . . . . ?
Au2 P2 C59 C64 -32.4(9) . . . . ?
Au2 C2 C3 O1 -8.4(15) . . . . ?
Au2 C2 C3 N2 169.3(6) . . . . ?
Au3 P3 C65 C66 138.7(8) . . . . ?
Au3 P3 C65 C70 -43.8(9) . . . . ?
Au3 P3 C71 C72 107.5(8) . . . . ?
Au3 P3 C71 C76 -69.2(9) . . . . ?
Au3 P3 C77 C78 -10.7(9) . . . . ?
Au3 P3 C77 C82 170.0(7) . . . . ?
P1 C29 C30 C31 179.0(9) . . . . ?
P1 C29 C34 C33 -179.9(8) . . . . ?
P1 C35 C36 C37 179.0(11) . . . . ?
P1 C35 C40 C39 -176.5(11) . . . . ?
P1 C41 C42 C43 176.7(9) . . . . ?
P1 C41 C46 C45 -177.2(8) . . . . ?
P2 C47 C48 C49 179.3(9) . . . . ?
P2 C47 C52 C51 -179.4(10) . . . . ?
P2 C53 C54 C55 -173.9(8) . . . . ?
P2 C53 C58 C57 175.5(8) . . . . ?
P2 C59 C60 C61 173.7(8) . . . . ?
P2 C59 C64 C63 -172.2(9) . . . . ?
P3 C65 C66 C67 176.1(9) . . . . ?
P3 C65 C70 C69 -177.6(10) . . . . ?
P3 C71 C72 C73 -176.4(11) . . . . ?
P3 C71 C76 C75 178.4(11) . . . . ?
P3 C77 C78 C79 -177.9(8) . . . . ?
P3 C77 C82 C81 177.4(8) . . . . ?
N1 C1 C2 Au2 -170.6(5) . . . . ?
N1 C1 C2 C3 5.0(13) . . . . ?
N1 C5 C6 C7 173.6(8) . . . . ?
N1 C5 C6 C14 -7.5(12) . . . . ?
N1 C5 C10 C9 -174.2(8) . . . . ?
N1 C5 C10 C11 3.7(12) . . . . ?
N2 C17 C18 C19 -173.4(7) . . . . ?
N2 C17 C18 C26 4.7(11) . . . . ?
N2 C17 C22 C21 175.5(6) . . . . ?
N2 C17 C22 C23 -5.1(11) . . . . ?
C1 N1 C4 Au3 174.1(5) . . . . ?
C1 N1 C4 N2 -2.1(11) . . . . ?
C1 N1 C5 C6 99.3(8) . . . . ?
C1 N1 C5 C10 -81.9(9) . . . . ?
C1 C2 C3 O1 175.7(11) . . . . ?
C1 C2 C3 N2 -6.5(13) . . . . ?
C3 N2 C4 Au3 -176.0(6) . . . . ?
C3 N2 C4 N1 0.3(11) . . . . ?
C3 N2 C17 C18 85.2(9) . . . . ?
C3 N2 C17 C22 -91.8(8) . . . . ?
C4 N1 C1 Au1 178.3(6) . . . . ?
C4 N1 C1 C2 -0.5(11) . . . . ?
C4 N1 C5 C6 -84.3(9) . . . . ?
C4 N1 C5 C10 94.5(8) . . . . ?
C4 N2 C3 O1 -178.1(9) . . . . ?
C4 N2 C3 C2 3.9(12) . . . . ?
C4 N2 C17 C18 -95.2(8) . . . . ?
C4 N2 C17 C22 87.8(9) . . . . ?
C5 N1 C1 Au1 -5.5(9) . . . . ?
C5 N1 C1 C2 175.8(7) . . . . ?
C5 N1 C4 Au3 -2.2(9) . . . . ?
C5 N1 C4 N2 -178.4(7) . . . . ?
C5 C6 C7 C8 2.7(15) . . . . ?
C5 C6 C14 C15 -115.6(10) . . . . ?
C5 C6 C14 C16 121.2(11) . . . . ?
C5 C10 C11 C12 125.7(10) . . . . ?
C5 C10 C11 C13 -107.1(11) . . . . ?
C6 C5 C10 C9 4.6(13) . . . . ?
C6 C5 C10 C11 -177.5(8) . . . . ?
C6 C7 C8 C9 0.0(18) . . . . ?
C7 C6 C14 C15 63.2(13) . . . . ?
C7 C6 C14 C16 -60.0(13) . . . . ?
C7 C8 C9 C10 -0.5(18) . . . . ?
C8 C9 C10 C5 -1.7(15) . . . . ?
C8 C9 C10 C11 -179.6(10) . . . . ?
C9 C10 C11 C12 -56.5(13) . . . . ?
C9 C10 C11 C13 70.7(13) . . . . ?
C10 C5 C6 C7 -5.1(12) . . . . ?
C10 C5 C6 C14 173.7(8) . . . . ?
C14 C6 C7 C8 -176.2(10) . . . . ?
C17 N2 C3 O1 1.5(13) . . . . ?
C17 N2 C3 C2 -176.5(7) . . . . ?
C17 N2 C4 Au3 4.4(10) . . . . ?
C17 N2 C4 N1 -179.3(7) . . . . ?
C17 C18 C19 C20 -2.0(13) . . . . ?
C17 C18 C26 C27 -117.1(12) . . . . ?
C17 C18 C26 C28 122.0(10) . . . . ?
C17 C22 C23 C24 -114.6(10) . . . . ?
C17 C22 C23 C25 120.6(11) . . . . ?
C18 C17 C22 C21 -1.3(11) . . . . ?
C18 C17 C22 C23 178.1(8) . . . . ?
C18 C19 C20 C21 -1.5(15) . . . . ?
C19 C18 C26 C27 61.0(13) . . . . ?
C19 C18 C26 C28 -59.9(12) . . . . ?
C19 C20 C21 C22 3.7(14) . . . . ?
C20 C21 C22 C17 -2.3(12) . . . . ?
C20 C21 C22 C23 178.2(8) . . . . ?
C21 C22 C23 C24 64.9(11) . . . . ?
C21 C22 C23 C25 -59.9(13) . . . . ?
C22 C17 C18 C19 3.4(11) . . . . ?
C22 C17 C18 C26 -178.4(8) . . . . ?
C26 C18 C19 C20 179.8(9) . . . . ?
C29 P1 C35 C36 57.3(9) . . . . ?
C29 P1 C35 C40 -123.5(10) . . . . ?
C29 P1 C41 C42 30.9(9) . . . . ?
C29 P1 C41 C46 -151.1(7) . . . . ?
C29 C30 C31 C32 -0.1(18) . . . . ?
C30 C29 C34 C33 -2.5(16) . . . . ?
C30 C31 C32 C33 -0.2(19) . . . . ?
C31 C32 C33 C34 -0.8(18) . . . . ?
C32 C33 C34 C29 2.1(17) . . . . ?
C34 C29 C30 C31 1.4(16) . . . . ?
C35 P1 C29 C30 -140.6(8) . . . . ?
C35 P1 C29 C34 36.9(10) . . . . ?
C35 P1 C41 C42 -80.0(9) . . . . ?
C35 P1 C41 C46 98.0(8) . . . . ?
C35 C36 C37 C38 0(2) . . . . ?
C36 C35 C40 C39 2.6(19) . . . . ?
C36 C37 C38 C39 -2(3) . . . . ?
C37 C38 C39 C40 5(3) . . . . ?
C38 C39 C40 C35 -5(2) . . . . ?
C40 C35 C36 C37 -0.1(19) . . . . ?
C41 P1 C29 C30 108.5(8) . . . . ?
C41 P1 C29 C34 -74.0(9) . . . . ?
C41 P1 C35 C36 170.6(8) . . . . ?
C41 P1 C35 C40 -10.2(10) . . . . ?
C41 C42 C43 C44 0.4(19) . . . . ?
C42 C41 C46 C45 1.0(15) . . . . ?
C42 C43 C44 C45 1(2) . . . . ?
C43 C44 C45 C46 -1.1(19) . . . . ?
C44 C45 C46 C41 0.2(17) . . . . ?
C46 C41 C42 C43 -1.3(16) . . . . ?
C47 P2 C53 C54 -11.2(9) . . . . ?
C47 P2 C53 C58 172.9(7) . . . . ?
C47 P2 C59 C60 -83.6(9) . . . . ?
C47 P2 C59 C64 93.5(8) . . . . ?
C47 C48 C49 C50 0.4(18) . . . . ?
C48 C47 C52 C51 -1.9(17) . . . . ?
C48 C49 C50 C51 -2(2) . . . . ?
C49 C50 C51 C52 2(2) . . . . ?
C50 C51 C52 C47 0(2) . . . . ?
C52 C47 C48 C49 1.7(16) . . . . ?
C53 P2 C47 C48 88.1(8) . . . . ?
C53 P2 C47 C52 -94.3(9) . . . . ?
C53 P2 C59 C60 27.7(9) . . . . ?
C53 P2 C59 C64 -155.2(8) . . . . ?
C53 C54 C55 C56 -0.5(18) . . . . ?
C54 C53 C58 C57 -0.6(14) . . . . ?
C54 C55 C56 C57 -2.2(18) . . . . ?
C55 C56 C57 C58 3.5(17) . . . . ?
C56 C57 C58 C53 -2.2(16) . . . . ?
C58 C53 C54 C55 1.9(15) . . . . ?
C59 P2 C47 C48 -160.1(8) . . . . ?
C59 P2 C47 C52 17.4(9) . . . . ?
C59 P2 C53 C54 -121.3(8) . . . . ?
C59 P2 C53 C58 62.8(8) . . . . ?
C59 C60 C61 C62 2.7(17) . . . . ?
C60 C59 C64 C63 4.9(16) . . . . ?
C60 C61 C62 C63 -3.6(18) . . . . ?
C61 C62 C63 C64 5.1(19) . . . . ?
C62 C63 C64 C59 -5.9(19) . . . . ?
C64 C59 C60 C61 -3.3(15) . . . . ?
C65 P3 C71 C72 -129.4(9) . . . . ?
C65 P3 C71 C76 54.0(9) . . . . ?
C65 P3 C77 C78 -134.3(8) . . . . ?
C65 P3 C77 C82 46.4(9) . . . . ?
C65 C66 C67 C68 1.6(18) . . . . ?
C66 C65 C70 C69 0.1(17) . . . . ?
C66 C67 C68 C69 -0.6(19) . . . . ?
C67 C68 C69 C70 -1(2) . . . . ?
C68 C69 C70 C65 1(2) . . . . ?
C70 C65 C66 C67 -1.4(16) . . . . ?
C71 P3 C65 C66 16.3(9) . . . . ?
C71 P3 C65 C70 -166.2(8) . . . . ?
C71 P3 C77 C78 112.0(8) . . . . ?
C71 P3 C77 C82 -67.3(9) . . . . ?
C71 C72 C73 C74 -2(2) . . . . ?
C72 C71 C76 C75 1.7(19) . . . . ?
C72 C73 C74 C75 1(3) . . . . ?
C73 C74 C75 C76 1(3) . . . . ?
C74 C75 C76 C71 -2(2) . . . . ?
C76 C71 C72 C73 0.2(18) . . . . ?
C77 P3 C65 C66 -96.7(9) . . . . ?
C77 P3 C65 C70 80.7(8) . . . . ?
C77 P3 C71 C72 -16.9(9) . . . . ?
C77 P3 C71 C76 166.4(9) . . . . ?
C77 C78 C79 C80 -0.4(16) . . . . ?
C78 C77 C82 C81 -1.9(15) . . . . ?
C78 C79 C80 C81 -0.1(17) . . . . ?
C79 C80 C81 C82 -0.4(17) . . . . ?
C80 C81 C82 C77 1.4(16) . . . . ?
C82 C77 C78 C79 1.4(15) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 222.5 67.4 ?
2 0.000 0.500 0.500 222.5 67.4 ?
3 -0.133 0.112 0.330 26.6 0.0 ?
4 -0.133 0.388 0.830 26.6 0.0 ?
5 0.133 0.612 0.170 26.6 0.0 ?
6 0.133 0.888 0.670 26.6 0.0 ?
7 0.120 -0.026 0.203 15.5 0.0 ?
8 0.120 0.526 0.703 15.5 0.0 ?
9 0.391 0.694 0.345 14.0 0.0 ?
10 0.391 0.806 0.845 14.0 0.0 ?
11 0.609 0.194 0.155 14.0 0.0 ?
12 0.609 0.306 0.655 14.0 0.0 ?
13 0.880 0.026 0.797 15.5 0.0 ?
14 0.880 0.474 0.297 15.5 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
