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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mr606
_database_code_depnum_ccdc_archive 'CCDC 2131093'
loop_
_audit_author_name
_audit_author_address
'Felix Kraemer'
;Karlsruhe institute of Technology
Germany
;
_audit_update_record             
;
2022-02-07 deposited with the CCDC.	2022-02-21 downloaded from the CCDC.
;
_audit_creation_date             2022-02-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H28 Au B Cl P'
_chemical_formula_sum            'C24 H28 Au B Cl P'
_chemical_formula_weight         590.66
_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'
B B 0.0013 0.0007 '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'
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                   17.1732(10)
_cell_length_b                   13.6458(6)
_cell_length_c                   19.7945(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.133(5)
_cell_angle_gamma                90
_cell_volume                     4620.1(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    36687
_cell_measurement_temperature    200
_cell_measurement_theta_max      29.45
_cell_measurement_theta_min      1.43
_shelx_estimated_absorpt_T_max   0.291
_shelx_estimated_absorpt_T_min   0.111
_exptl_absorpt_coefficient_mu    6.58
_exptl_absorpt_correction_T_max  0.4577
_exptl_absorpt_correction_T_min  0.1221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2304
_exptl_crystal_recrystallization_method 
'The material was recrystallised from DCM by slow evaporation'
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.383
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41914
_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         27.000
_diffrn_reflns_theta_min         1.815
_diffrn_ambient_temperature      200
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7634
_reflns_number_total             10070
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.469
_refine_diff_density_min         -1.793
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       0.00067(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         10070
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0528
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1042P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.1548
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C43(H43A,H43B), C91(H91A,H91B), C93(H93A,H93B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C22(H22), C23(H23),
 C24(H24), C25(H25), C26(H26), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
  C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C72(H72), C73(H73),
 C74(H74), C75(H75), C76(H76), C82(H82), C83(H83), C84(H84), C85(H85), C86(H86)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C52(H52A,H52B,
 H52C), C92(H92A,H92B,H92C), C94(H94A,H94B,H94C)
;
_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 0.36812(2) 0.76210(2) 0.42250(2) 0.06052(12) Uani 1 1 d . . . . .
Cl1 Cl 0.32146(11) 0.75588(15) 0.52655(9) 0.0675(4) Uani 1 1 d . . . . .
C1 C 0.4100(4) 0.7723(6) 0.3256(3) 0.0618(17) Uani 1 1 d . . . . .
B1 B 0.3457(5) 0.6931(6) 0.3113(4) 0.0619(18) Uani 1 1 d . . . . .
P1 P 0.51090(11) 0.73971(13) 0.33216(9) 0.0576(4) Uani 1 1 d . . . . .
C2 C 0.3986(4) 0.8766(6) 0.2952(4) 0.0745(19) Uani 1 1 d . . . . .
H2A H 0.344378 0.897487 0.297712 0.112 Uiso 1 1 calc GR . . . .
H2B H 0.410530 0.875902 0.247643 0.112 Uiso 1 1 calc GR . . . .
H2C H 0.433849 0.922462 0.320868 0.112 Uiso 1 1 calc GR . . . .
C11 C 0.5422(4) 0.6416(5) 0.3908(3) 0.0612(15) Uani 1 1 d . . . . .
C12 C 0.5531(4) 0.6605(5) 0.4601(3) 0.0611(16) Uani 1 1 d . . . . .
H12 H 0.540777 0.723236 0.476956 0.073 Uiso 1 1 calc R . . . .
C13 C 0.5820(4) 0.5878(6) 0.5048(4) 0.0718(19) Uani 1 1 d . . . . .
H13 H 0.588758 0.600667 0.552110 0.086 Uiso 1 1 calc R . . . .
C14 C 0.6010(4) 0.4961(6) 0.4802(4) 0.0704(19) Uani 1 1 d . . . . .
H14 H 0.622175 0.446876 0.510405 0.085 Uiso 1 1 calc R . . . .
C15 C 0.5891(4) 0.4773(6) 0.4123(4) 0.0707(18) Uani 1 1 d . . . . .
H15 H 0.601132 0.414138 0.395954 0.085 Uiso 1 1 calc R . . . .
C16 C 0.5600(4) 0.5481(5) 0.3665(3) 0.0649(17) Uani 1 1 d . . . . .
H16 H 0.552290 0.533723 0.319424 0.078 Uiso 1 1 calc R . . . .
C21 C 0.5697(4) 0.8454(5) 0.3606(3) 0.0629(16) Uani 1 1 d . . . . .
C22 C 0.5507(4) 0.8984(5) 0.4180(3) 0.0702(18) Uani 1 1 d . . . . .
H22 H 0.505078 0.881913 0.439325 0.084 Uiso 1 1 calc R . . . .
C23 C 0.5970(5) 0.9725(6) 0.4431(4) 0.081(2) Uani 1 1 d . . . . .
H23 H 0.582377 1.009012 0.480812 0.097 Uiso 1 1 calc R . . . .
C24 C 0.6657(5) 0.9961(6) 0.4146(4) 0.087(2) Uani 1 1 d . . . . .
H24 H 0.698650 1.046769 0.433582 0.105 Uiso 1 1 calc R . . . .
C25 C 0.6855(5) 0.9450(6) 0.3581(4) 0.084(2) Uani 1 1 d . . . . .
H25 H 0.731870 0.961044 0.337747 0.101 Uiso 1 1 calc R . . . .
C26 C 0.6372(4) 0.8700(6) 0.3313(3) 0.0707(19) Uani 1 1 d . . . . .
H26 H 0.650698 0.835340 0.292403 0.085 Uiso 1 1 calc R . . . .
C31 C 0.5398(4) 0.7037(5) 0.2501(3) 0.0608(16) Uani 1 1 d . . . . .
C32 C 0.6167(4) 0.6747(6) 0.2419(3) 0.0685(18) Uani 1 1 d . . . . .
H32 H 0.653713 0.670946 0.280459 0.082 Uiso 1 1 calc R . . . .
C33 C 0.6392(4) 0.6519(6) 0.1794(4) 0.0727(19) Uani 1 1 d . . . . .
H33 H 0.691637 0.632948 0.174498 0.087 Uiso 1 1 calc R . . . .
C34 C 0.5860(4) 0.6565(6) 0.1239(3) 0.075(2) Uani 1 1 d . . . . .
H34 H 0.601135 0.638853 0.080525 0.090 Uiso 1 1 calc R . . . .
C35 C 0.5102(5) 0.6868(6) 0.1305(4) 0.074(2) Uani 1 1 d . . . . .
H35 H 0.474155 0.692641 0.091381 0.088 Uiso 1 1 calc R . . . .
C36 C 0.4867(4) 0.7085(6) 0.1933(4) 0.0665(18) Uani 1 1 d . . . . .
H36 H 0.434005 0.726877 0.197753 0.080 Uiso 1 1 calc R . . . .
C41 C 0.3610(4) 0.5775(5) 0.3163(3) 0.0676(17) Uani 1 1 d . . . . .
H41A H 0.379874 0.555397 0.272989 0.081 Uiso 1 1 calc R . . . .
H41B H 0.403639 0.565712 0.352418 0.081 Uiso 1 1 calc R . . . .
C42 C 0.2921(4) 0.5141(7) 0.3307(4) 0.089(2) Uani 1 1 d . . . . .
H42A H 0.250457 0.521172 0.293783 0.133 Uiso 1 1 calc GR . . . .
H42B H 0.272516 0.534683 0.373509 0.133 Uiso 1 1 calc GR . . . .
H42C H 0.308581 0.445406 0.334150 0.133 Uiso 1 1 calc GR . . . .
C43 C 0.2622(4) 0.7259(6) 0.2762(4) 0.0689(19) Uani 1 1 d . . . . .
H43A H 0.220628 0.687445 0.295417 0.083 Uiso 1 1 calc R . . . .
H43B H 0.253367 0.796061 0.285774 0.083 Uiso 1 1 calc R . . . .
C44 C 0.2579(5) 0.7098(7) 0.1989(4) 0.081(2) Uani 1 1 d . . . . .
H44A H 0.203784 0.717933 0.179449 0.121 Uiso 1 1 calc GR . . . .
H44B H 0.275882 0.643460 0.189441 0.121 Uiso 1 1 calc GR . . . .
H44C H 0.291329 0.757803 0.178610 0.121 Uiso 1 1 calc GR . . . .
Au2 Au 0.86732(2) 0.71820(2) 0.66575(2) 0.05891(11) Uani 1 1 d . . . . .
Cl2 Cl 0.81686(11) 0.74200(15) 0.76710(9) 0.0675(4) Uani 1 1 d . . . . .
C51 C 0.9141(4) 0.6864(5) 0.5717(3) 0.0618(16) Uani 1 1 d . . . . .
B2 B 0.8467(5) 0.7573(7) 0.5463(4) 0.066(2) Uani 1 1 d . . . . .
P2 P 1.01263(11) 0.72599(14) 0.57562(9) 0.0575(4) Uani 1 1 d . . . . .
C52 C 0.9070(4) 0.5757(6) 0.5567(4) 0.076(2) Uani 1 1 d . . . . .
H52A H 0.939093 0.539094 0.591560 0.113 Uiso 1 1 calc GR . . . .
H52B H 0.925209 0.562076 0.512115 0.113 Uiso 1 1 calc GR . . . .
H52C H 0.852272 0.555496 0.556889 0.113 Uiso 1 1 calc GR . . . .
C61 C 1.0771(4) 0.6344(5) 0.6159(4) 0.0653(17) Uani 1 1 d . . . . .
C62 C 1.0586(4) 0.5928(6) 0.6779(4) 0.0697(18) Uani 1 1 d . . . . .
H62 H 1.011214 0.610637 0.696076 0.084 Uiso 1 1 calc R . . . .
C63 C 1.1084(5) 0.5265(6) 0.7124(4) 0.085(2) Uani 1 1 d . . . . .
H63 H 1.094819 0.497904 0.753533 0.103 Uiso 1 1 calc R . . . .
C64 C 1.1782(5) 0.5022(6) 0.6866(5) 0.089(2) Uani 1 1 d . . . . .
H64 H 1.213593 0.458374 0.710696 0.107 Uiso 1 1 calc R . . . .
C65 C 1.1963(5) 0.5418(6) 0.6259(5) 0.089(2) Uani 1 1 d . . . . .
H65 H 1.243923 0.524303 0.608015 0.107 Uiso 1 1 calc R . . . .
C66 C 1.1464(4) 0.6059(6) 0.5910(4) 0.0742(19) Uani 1 1 d . . . . .
H66 H 1.159572 0.631431 0.548864 0.089 Uiso 1 1 calc R . . . .
C71 C 1.0366(4) 0.8389(5) 0.6210(3) 0.0612(15) Uani 1 1 d . . . . .
C72 C 1.0407(4) 0.8393(5) 0.6916(3) 0.0655(17) Uani 1 1 d . . . . .
H72 H 1.027998 0.781363 0.714819 0.079 Uiso 1 1 calc R . . . .
C73 C 1.0628(4) 0.9216(5) 0.7282(3) 0.0687(18) Uani 1 1 d . . . . .
H73 H 1.064098 0.920365 0.776266 0.082 Uiso 1 1 calc R . . . .
C74 C 1.0829(5) 1.0053(6) 0.6961(4) 0.080(2) Uani 1 1 d . . . . .
H74 H 1.099909 1.061434 0.721713 0.096 Uiso 1 1 calc R . . . .
C75 C 1.0781(5) 1.0075(6) 0.6253(4) 0.082(2) Uani 1 1 d . . . . .
H75 H 1.090190 1.066014 0.602454 0.099 Uiso 1 1 calc R . . . .
C76 C 1.0561(4) 0.9251(5) 0.5887(3) 0.0687(18) Uani 1 1 d . . . . .
H76 H 1.053989 0.926848 0.540583 0.082 Uiso 1 1 calc R . . . .
C81 C 1.0415(4) 0.7441(6) 0.4909(4) 0.0641(17) Uani 1 1 d . . . . .
C82 C 1.1153(4) 0.7777(6) 0.4801(3) 0.0671(18) Uani 1 1 d . . . . .
H82 H 1.152195 0.791317 0.517585 0.081 Uiso 1 1 calc R . . . .
C83 C 1.1355(4) 0.7917(6) 0.4135(4) 0.0708(19) Uani 1 1 d . . . . .
H83 H 1.186508 0.813521 0.405993 0.085 Uiso 1 1 calc R . . . .
C84 C 1.0822(4) 0.7742(6) 0.3600(4) 0.077(2) Uani 1 1 d . . . . .
H84 H 1.096113 0.785338 0.315219 0.092 Uiso 1 1 calc R . . . .
C85 C 1.0079(5) 0.7403(7) 0.3696(4) 0.076(2) Uani 1 1 d . . . . .
H85 H 0.971269 0.727696 0.331716 0.092 Uiso 1 1 calc R . . . .
C86 C 0.9875(4) 0.7250(6) 0.4349(4) 0.0669(18) Uani 1 1 d . . . . .
H86 H 0.936764 0.701570 0.441920 0.080 Uiso 1 1 calc R . . . .
C91 C 0.8574(4) 0.8723(6) 0.5356(4) 0.076(2) Uani 1 1 d . . . . .
H91A H 0.912840 0.889208 0.548310 0.092 Uiso 1 1 calc R . . . .
H91B H 0.846282 0.886971 0.486658 0.092 Uiso 1 1 calc R . . . .
C92 C 0.8071(6) 0.9376(7) 0.5747(5) 0.119(4) Uani 1 1 d . . . . .
H92A H 0.807219 1.004141 0.556039 0.179 Uiso 1 1 calc GR . . . .
H92B H 0.827721 0.938996 0.622481 0.179 Uiso 1 1 calc GR . . . .
H92C H 0.753451 0.912316 0.571116 0.179 Uiso 1 1 calc GR . . . .
C93 C 0.7641(4) 0.7145(6) 0.5181(4) 0.0687(19) Uani 1 1 d . . . . .
H93A H 0.755204 0.650683 0.539917 0.082 Uiso 1 1 calc R . . . .
H93B H 0.722105 0.759975 0.529049 0.082 Uiso 1 1 calc R . . . .
C94 C 0.7615(5) 0.7011(8) 0.4418(4) 0.088(3) Uani 1 1 d . . . . .
H94A H 0.772420 0.763841 0.420537 0.132 Uiso 1 1 calc GR . . . .
H94B H 0.709474 0.678015 0.424440 0.132 Uiso 1 1 calc GR . . . .
H94C H 0.800849 0.652802 0.431308 0.132 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 Cl1 2.2774(18) . ?
Au1 C1 2.113(6) . ?
Au1 B1 2.394(8) . ?
C1 B1 1.552(11) . ?
C1 P1 1.782(7) . ?
C1 C2 1.552(10) . ?
B1 C41 1.601(11) . ?
B1 C43 1.601(11) . ?
P1 C11 1.821(7) . ?
P1 C21 1.821(7) . ?
P1 C31 1.808(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C11 C12 1.392(9) . ?
C11 C16 1.407(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.365(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(9) . ?
C16 H16 0.9500 . ?
C21 C22 1.410(9) . ?
C21 C26 1.383(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.353(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.392(11) . ?
C26 H26 0.9500 . ?
C31 C32 1.401(9) . ?
C31 C36 1.385(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.365(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.366(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.384(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.373(10) . ?
C36 H36 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.514(9) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.541(10) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
Au2 Cl2 2.2786(17) . ?
Au2 C51 2.136(6) . ?
Au2 B2 2.418(7) . ?
C51 B2 1.558(11) . ?
C51 P2 1.772(7) . ?
C51 C52 1.542(10) . ?
B2 C91 1.597(12) . ?
B2 C93 1.589(11) . ?
P2 C61 1.807(8) . ?
P2 C71 1.812(7) . ?
P2 C81 1.808(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C61 C62 1.413(10) . ?
C61 C66 1.385(9) . ?
C62 H62 0.9500 . ?
C62 C63 1.383(10) . ?
C63 H63 0.9500 . ?
C63 C64 1.386(11) . ?
C64 H64 0.9500 . ?
C64 C65 1.378(11) . ?
C65 H65 0.9500 . ?
C65 C66 1.368(11) . ?
C66 H66 0.9500 . ?
C71 C72 1.392(9) . ?
C71 C76 1.394(9) . ?
C72 H72 0.9500 . ?
C72 C73 1.372(9) . ?
C73 H73 0.9500 . ?
C73 C74 1.366(10) . ?
C74 H74 0.9500 . ?
C74 C75 1.398(10) . ?
C75 H75 0.9500 . ?
C75 C76 1.372(10) . ?
C76 H76 0.9500 . ?
C81 C82 1.381(10) . ?
C81 C86 1.404(10) . ?
C82 H82 0.9500 . ?
C82 C83 1.406(9) . ?
C83 H83 0.9500 . ?
C83 C84 1.358(10) . ?
C84 H84 0.9500 . ?
C84 C85 1.387(11) . ?
C85 H85 0.9500 . ?
C85 C86 1.386(10) . ?
C86 H86 0.9500 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.504(11) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.516(10) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 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
Cl1 Au1 B1 141.0(2) . . ?
C1 Au1 Cl1 178.2(2) . . ?
C1 Au1 B1 39.7(3) . . ?
B1 C1 Au1 80.0(4) . . ?
B1 C1 P1 120.7(5) . . ?
B1 C1 C2 120.3(6) . . ?
P1 C1 Au1 109.0(3) . . ?
C2 C1 Au1 111.8(5) . . ?
C2 C1 P1 110.2(5) . . ?
C1 B1 Au1 60.4(4) . . ?
C1 B1 C41 124.4(6) . . ?
C1 B1 C43 118.7(7) . . ?
C41 B1 Au1 108.6(5) . . ?
C43 B1 Au1 110.7(5) . . ?
C43 B1 C41 116.0(7) . . ?
C1 P1 C11 117.3(3) . . ?
C1 P1 C21 109.5(3) . . ?
C1 P1 C31 110.2(3) . . ?
C21 P1 C11 105.2(3) . . ?
C31 P1 C11 106.5(3) . . ?
C31 P1 C21 107.7(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C12 C11 P1 119.9(6) . . ?
C12 C11 C16 119.4(6) . . ?
C16 C11 P1 120.6(5) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.3(7) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0(7) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.6(7) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.1 . . ?
C14 C15 C16 121.7(7) . . ?
C16 C15 H15 119.1 . . ?
C11 C16 H16 120.5 . . ?
C15 C16 C11 119.0(6) . . ?
C15 C16 H16 120.5 . . ?
C22 C21 P1 119.6(5) . . ?
C26 C21 P1 121.7(6) . . ?
C26 C21 C22 118.4(7) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(7) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 121.1(8) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.3(8) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.8(7) . . ?
C26 C25 H25 120.1 . . ?
C21 C26 C25 120.8(7) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C32 C31 P1 121.2(5) . . ?
C36 C31 P1 120.2(5) . . ?
C36 C31 C32 118.6(6) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.0(7) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.7(7) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.3(6) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.4(7) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 119.9(7) . . ?
C35 C36 H36 120.0 . . ?
B1 C41 H41A 108.1 . . ?
B1 C41 H41B 108.1 . . ?
H41A C41 H41B 107.3 . . ?
C42 C41 B1 116.6(6) . . ?
C42 C41 H41A 108.1 . . ?
C42 C41 H41B 108.1 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
B1 C43 H43A 109.5 . . ?
B1 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
C44 C43 B1 110.7(6) . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Cl2 Au2 B2 142.7(2) . . ?
C51 Au2 Cl2 176.5(2) . . ?
C51 Au2 B2 39.4(3) . . ?
B2 C51 Au2 80.1(4) . . ?
B2 C51 P2 120.3(6) . . ?
P2 C51 Au2 109.4(3) . . ?
C52 C51 Au2 109.8(5) . . ?
C52 C51 B2 120.2(6) . . ?
C52 C51 P2 111.4(5) . . ?
C51 B2 Au2 60.5(3) . . ?
C51 B2 C91 124.2(7) . . ?
C51 B2 C93 120.0(7) . . ?
C91 B2 Au2 109.8(5) . . ?
C93 B2 Au2 108.2(5) . . ?
C93 B2 C91 115.1(7) . . ?
C51 P2 C61 110.7(3) . . ?
C51 P2 C71 117.1(3) . . ?
C51 P2 C81 110.0(3) . . ?
C61 P2 C71 105.4(3) . . ?
C61 P2 C81 107.2(3) . . ?
C81 P2 C71 105.9(3) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C62 C61 P2 119.0(5) . . ?
C66 C61 P2 123.3(6) . . ?
C66 C61 C62 117.6(7) . . ?
C61 C62 H62 119.5 . . ?
C63 C62 C61 121.0(7) . . ?
C63 C62 H62 119.5 . . ?
C62 C63 H63 120.3 . . ?
C62 C63 C64 119.4(8) . . ?
C64 C63 H63 120.3 . . ?
C63 C64 H64 120.1 . . ?
C65 C64 C63 119.9(8) . . ?
C65 C64 H64 120.1 . . ?
C64 C65 H65 119.6 . . ?
C66 C65 C64 120.7(8) . . ?
C66 C65 H65 119.6 . . ?
C61 C66 H66 119.3 . . ?
C65 C66 C61 121.3(8) . . ?
C65 C66 H66 119.3 . . ?
C72 C71 P2 119.3(6) . . ?
C72 C71 C76 117.7(7) . . ?
C76 C71 P2 122.9(5) . . ?
C71 C72 H72 119.3 . . ?
C73 C72 C71 121.4(7) . . ?
C73 C72 H72 119.3 . . ?
C72 C73 H73 119.7 . . ?
C74 C73 C72 120.6(7) . . ?
C74 C73 H73 119.7 . . ?
C73 C74 H74 120.3 . . ?
C73 C74 C75 119.3(8) . . ?
C75 C74 H74 120.3 . . ?
C74 C75 H75 120.0 . . ?
C76 C75 C74 120.1(7) . . ?
C76 C75 H75 120.0 . . ?
C71 C76 H76 119.5 . . ?
C75 C76 C71 121.0(6) . . ?
C75 C76 H76 119.5 . . ?
C82 C81 P2 121.3(5) . . ?
C82 C81 C86 119.4(6) . . ?
C86 C81 P2 119.3(5) . . ?
C81 C82 H82 120.1 . . ?
C81 C82 C83 119.8(6) . . ?
C83 C82 H82 120.1 . . ?
C82 C83 H83 119.9 . . ?
C84 C83 C82 120.2(7) . . ?
C84 C83 H83 119.9 . . ?
C83 C84 H84 119.5 . . ?
C83 C84 C85 121.0(7) . . ?
C85 C84 H84 119.5 . . ?
C84 C85 H85 120.3 . . ?
C86 C85 C84 119.4(7) . . ?
C86 C85 H85 120.3 . . ?
C81 C86 H86 119.9 . . ?
C85 C86 C81 120.3(7) . . ?
C85 C86 H86 119.9 . . ?
B2 C91 H91A 108.3 . . ?
B2 C91 H91B 108.3 . . ?
H91A C91 H91B 107.4 . . ?
C92 C91 B2 115.8(6) . . ?
C92 C91 H91A 108.3 . . ?
C92 C91 H91B 108.3 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
B2 C93 H93A 109.7 . . ?
B2 C93 H93B 109.7 . . ?
H93A C93 H93B 108.2 . . ?
C94 C93 B2 109.9(6) . . ?
C94 C93 H93A 109.7 . . ?
C94 C93 H93B 109.7 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_original_sample_id MR606
_olex2_submission_special_instructions 'No special instructions were received'
