# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_201215_osawa1
_database_code_depnum_ccdc_archive 'CCDC 2173250'
loop_
_audit_author_name
_audit_author_address
'Yuya Tanaka'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2022-05-17 deposited with the CCDC.	2022-12-26 downloaded from the CCDC.
;
_audit_creation_date             2020-12-15
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H46 Au2 N2 P2, 2(B F4)'
_chemical_formula_sum            'C42 H46 Au2 B2 F8 N2 P2'
_chemical_formula_weight         1208.30
_chemical_absolute_configuration ?
_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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   26.9142(12)
_cell_length_b                   24.8726(17)
_cell_length_c                   13.0916(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8763.9(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5791
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      73.5300
_cell_measurement_theta_min      3.5860
_shelx_estimated_absorpt_T_max   0.611
_shelx_estimated_absorpt_T_min   0.342
_exptl_absorpt_coefficient_mu    13.672
_exptl_absorpt_correction_T_max  0.579
_exptl_absorpt_correction_T_min  0.319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             4656
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10347
_diffrn_reflns_point_group_measured_fraction_full 0.816
_diffrn_reflns_point_group_measured_fraction_max 0.780
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.292
_diffrn_reflns_theta_min         4.155
_diffrn_ambient_temperature      93(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     20.00 116.00   0.50    0.30    --   41.68  57.00   0.00  192
  2  ω     20.00  59.00   0.50    0.30    --   41.68  57.00 120.00   78
  3  ω    -38.00  28.00   0.50    0.30    --   41.68 -19.00 120.00  132
  4  ω     32.00  73.00   0.50    1.20    --  106.13 -61.00 150.00   82
  5  ω     32.00  73.00   0.50    1.20    --  106.13 -61.00  90.00   82
  6  ω     32.00  73.00   0.50    1.20    --  106.13 -61.00 -30.00   82
  7  ω    -24.00  39.00   0.50    0.30    --  -41.68  19.00-180.00  126
  8  ω    -87.00  -2.00   0.50    0.30    --  -41.68 109.00  -5.00  170
  9  ω    -69.00 -28.00   0.50    1.20    -- -102.00  61.00  30.00   82
 10  ω   -112.00 -28.00   0.50    1.20    -- -102.00 125.00  60.00  168
 11  ω    -69.00 -28.00   0.50    1.20    -- -102.00  61.00 150.00   82
 12  ω     32.00 109.00   0.50    1.20    --  106.13-113.00 167.00  154
 13  ω     30.00 107.00   0.50    1.20    --  106.13-109.00-102.00  154
 14  ω   -175.00 -73.00   0.50    1.20    -- -102.00 -22.00   2.00  204
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0014980000
_diffrn_orient_matrix_UB_12      -0.0506656000
_diffrn_orient_matrix_UB_13      0.0677811000
_diffrn_orient_matrix_UB_21      -0.0166152000
_diffrn_orient_matrix_UB_22      -0.0337754000
_diffrn_orient_matrix_UB_23      -0.0923956000
_diffrn_orient_matrix_UB_31      0.0547348000
_diffrn_orient_matrix_UB_32      -0.0118051000
_diffrn_orient_matrix_UB_33      -0.0263710000
_diffrn_oxdiff_digest_frames     
;
019ab0d7d8ec6cd93d2d7a9da059966eeb000499344
;
_diffrn_oxdiff_digest_hkl        
;
013090e435e83d0b465a243049851be705cc0e
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.535
_reflns_Friedel_fraction_full    0.613
_reflns_Friedel_fraction_max     0.570
_reflns_number_gt                3393
_reflns_number_total             4461
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.914
_refine_diff_density_min         -2.672
_refine_diff_density_rms         0.244
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4461
_refine_ls_number_restraints     323
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0605
_refine_ls_restrained_S_all      1.053
_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)+(0.1347P)²+55.5707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1673
_refine_ls_wR_factor_ref         0.1682
_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. Rigid bond restraints
 C17, Au1, N1, P1, C16, C13, C7, C1, C14, C12, C8, C2, C6, C15, C11, C1AA, C9,
 C3, C0AA, C5, C10, C1D, C4, C2AA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C7 \\sim Au1 \\sim N1 \\sim P1 \\sim C16 \\sim C13 \\sim C1 \\sim C17 \\sim C14
\\sim C12 \\sim C8 \\sim C2 \\sim C6 \\sim C15 \\sim C11 \\sim C1AA \\sim C9
\\sim C3 \\sim C0AA \\sim C5 \\sim C10 \\sim C1D \\sim C4 \\sim C2AA: within
1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C17) \\sim Ueq, Uanis(Au1) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(P1)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C7) \\sim Ueq,
Uanis(C1) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C15) \\sim Ueq,
Uanis(C11) \\sim Ueq, Uanis(C1AA) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C3)
\\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C10) \\sim Ueq,
Uanis(C1D) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C2AA) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
4.a Secondary CH2 refined with riding coordinates:
 C1AA(H1AA,H1AB), C0AA(H0AA,H0AB)
4.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C12(H12), C10(H10), C9(H9), C11(H11), C15(H15), C3(H3), C6(H6),
 C4(H4), C5(H5)
4.c Idealised Me refined as rotating group:
 C2AA(H2AA,H2AB,H2AC), C17(H17A,H17B,H17C), C1D(H1DA,H1DB,H1DC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.55021(2) 0.52543(2) 0.57951(9) 0.0359(2) Uani 1 1 d . U . . .
P1 P 0.51576(13) 0.56820(14) 0.4459(3) 0.0309(7) Uani 1 1 d . U . . .
F3 F 0.5013(6) 0.6476(6) 1.0641(13) 0.084(4) Uani 1 1 d . . . . .
F2 F 0.5316(6) 0.6893(6) 0.9244(13) 0.080(4) Uani 1 1 d . . . . .
C14 C 0.5164(5) 0.5527(6) 0.2385(13) 0.035(3) Uani 1 1 d . U . . .
H14 H 0.527679 0.588871 0.237385 0.042 Uiso 1 1 calc R . . . .
C12 C 0.4158(5) 0.5792(6) 0.3991(12) 0.032(3) Uani 1 1 d . U . . .
H12 H 0.424736 0.561272 0.337714 0.039 Uiso 1 1 calc R . . . .
C13 C 0.5085(5) 0.5273(5) 0.3321(15) 0.034(3) Uani 1 1 d . U . . .
N1 N 0.5852(6) 0.4893(6) 0.7022(14) 0.050(3) Uani 1 1 d . U . . .
C1AA C 0.4777(6) 0.6375(7) 0.6404(13) 0.043(3) Uani 1 1 d . U . . .
H1AA H 0.511362 0.628895 0.614861 0.051 Uiso 1 1 calc R . . . .
H1AB H 0.471695 0.615630 0.702301 0.051 Uiso 1 1 calc R . . . .
C10 C 0.3539(6) 0.6201(6) 0.5053(15) 0.038(3) Uani 1 1 d . U . . .
H10 H 0.320377 0.629720 0.518582 0.046 Uiso 1 1 calc R . . . .
C8 C 0.4403(5) 0.6225(5) 0.5605(12) 0.033(3) Uani 1 1 d . U . . .
C9 C 0.3907(5) 0.6341(6) 0.5759(16) 0.039(3) Uani 1 1 d . U . . .
H9 H 0.381229 0.652206 0.636761 0.047 Uiso 1 1 calc R . . . .
F4 F 0.4579(7) 0.6445(8) 0.9210(18) 0.101(6) Uani 1 1 d . . . . .
C11 C 0.3653(5) 0.5925(6) 0.4167(13) 0.036(3) Uani 1 1 d . U . . .
H11 H 0.340209 0.582868 0.369138 0.043 Uiso 1 1 calc R . . . .
C15 C 0.5081(7) 0.5255(7) 0.1454(16) 0.044(4) Uani 1 1 d . U . . .
H15 H 0.513858 0.543479 0.082459 0.053 Uiso 1 1 calc R . . . .
C7 C 0.4527(5) 0.5918(7) 0.4704(14) 0.037(3) Uani 1 1 d . U . . .
C2 C 0.6057(5) 0.6184(6) 0.3909(13) 0.035(3) Uani 1 1 d . U . . .
C3 C 0.6335(6) 0.6656(7) 0.3750(13) 0.041(3) Uani 1 1 d . U . . .
H3 H 0.667950 0.662407 0.360834 0.049 Uiso 1 1 calc R . . . .
C1 C 0.5545(5) 0.6253(6) 0.4100(12) 0.032(3) Uani 1 1 d . U . . .
C0AA C 0.6314(5) 0.5647(7) 0.3874(14) 0.043(4) Uani 1 1 d . U . . .
H0AA H 0.649805 0.561548 0.322174 0.052 Uiso 1 1 calc R . . . .
H0AB H 0.606138 0.535836 0.389186 0.052 Uiso 1 1 calc R . . . .
C6 C 0.5334(6) 0.6770(6) 0.4109(13) 0.037(3) Uani 1 1 d . U . . .
H6 H 0.498681 0.681101 0.421682 0.044 Uiso 1 1 calc R . . . .
C2AA C 0.6684(7) 0.5566(8) 0.4778(15) 0.049(4) Uani 1 1 d . U . . .
H2AA H 0.677503 0.518512 0.482487 0.073 Uiso 1 1 calc GR . . . .
H2AB H 0.652515 0.567887 0.541685 0.073 Uiso 1 1 calc GR . . . .
H2AC H 0.698257 0.578185 0.466075 0.073 Uiso 1 1 calc GR . . . .
C4 C 0.6126(6) 0.7165(7) 0.3792(13) 0.041(3) Uani 1 1 d . U . . .
H4 H 0.632697 0.747473 0.370252 0.049 Uiso 1 1 calc R . . . .
C5 C 0.5626(7) 0.7215(7) 0.3963(16) 0.045(4) Uani 1 1 d . U . . .
H5 H 0.547951 0.756260 0.398045 0.054 Uiso 1 1 calc R . . . .
C16 C 0.6036(9) 0.4680(8) 0.7644(17) 0.058(5) Uani 1 1 d . U . . .
C17 C 0.6292(10) 0.4377(10) 0.846(2) 0.080(8) Uani 1 1 d . U . . .
H17A H 0.640064 0.402789 0.819245 0.119 Uiso 1 1 calc GR . . . .
H17B H 0.606336 0.432044 0.903182 0.119 Uiso 1 1 calc GR . . . .
H17C H 0.658178 0.458079 0.869462 0.119 Uiso 1 1 calc GR . . . .
F1 F 0.5318(10) 0.5979(7) 0.9357(19) 0.132(10) Uani 1 1 d . . . . .
C1D C 0.4757(8) 0.6968(8) 0.6690(16) 0.053(4) Uani 1 1 d . U . . .
H1DA H 0.482267 0.718745 0.608291 0.079 Uiso 1 1 calc GR . . . .
H1DB H 0.500786 0.704382 0.721202 0.079 Uiso 1 1 calc GR . . . .
H1DC H 0.442628 0.705466 0.695845 0.079 Uiso 1 1 calc GR . . . .
B1 B 0.5063(10) 0.6455(11) 0.961(2) 0.068(7) 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 Au1 2.9839(10) 2_665 ?
Au1 P1 2.248(4) . ?
Au1 N1 2.067(15) . ?
P1 C13 1.814(19) . ?
P1 C7 1.825(14) . ?
P1 C1 1.824(16) . ?
F3 B1 1.36(3) . ?
F2 B1 1.37(3) . ?
C14 C13 1.39(2) . ?
C14 C15 1.41(3) . ?
C12 C11 1.42(2) . ?
C12 C7 1.40(2) . ?
C13 C13 1.43(2) 2_665 ?
N1 C16 1.09(3) . ?
C1AA C8 1.50(2) . ?
C1AA C1D 1.52(2) . ?
C10 C9 1.40(2) . ?
C10 C11 1.38(3) . ?
C8 C9 1.380(19) . ?
C8 C7 1.45(2) . ?
F4 B1 1.40(4) . ?
C15 C15 1.34(3) 2_665 ?
C2 C3 1.41(2) . ?
C2 C1 1.412(19) . ?
C2 C0AA 1.50(2) . ?
C3 C4 1.39(2) . ?
C1 C6 1.40(2) . ?
C0AA C2AA 1.56(3) . ?
C6 C5 1.37(2) . ?
C4 C5 1.37(3) . ?
C16 C17 1.48(3) . ?
F1 B1 1.41(3) . ?

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
P1 Au1 Au1 80.04(9) . 2_665 ?
N1 Au1 Au1 103.2(4) . 2_665 ?
N1 Au1 P1 176.7(4) . . ?
C13 P1 Au1 114.7(4) . . ?
C13 P1 C7 102.9(7) . . ?
C13 P1 C1 106.7(7) . . ?
C7 P1 Au1 113.5(6) . . ?
C1 P1 Au1 109.5(5) . . ?
C1 P1 C7 109.0(7) . . ?
C13 C14 C15 121.2(15) . . ?
C7 C12 C11 121.3(15) . . ?
C14 C13 P1 116.8(10) . . ?
C14 C13 C13 118.5(9) . 2_665 ?
C13 C13 P1 124.5(5) 2_665 . ?
C16 N1 Au1 176.5(18) . . ?
C8 C1AA C1D 112.9(14) . . ?
C11 C10 C9 121.4(15) . . ?
C9 C8 C1AA 119.7(15) . . ?
C9 C8 C7 116.9(14) . . ?
C7 C8 C1AA 123.2(12) . . ?
C8 C9 C10 122.4(17) . . ?
C10 C11 C12 117.7(14) . . ?
C15 C15 C14 120.3(10) 2_665 . ?
C12 C7 P1 118.1(13) . . ?
C12 C7 C8 120.0(13) . . ?
C8 C7 P1 121.9(11) . . ?
C3 C2 C1 116.3(15) . . ?
C3 C2 C0AA 119.4(14) . . ?
C1 C2 C0AA 124.3(15) . . ?
C4 C3 C2 122.7(14) . . ?
C2 C1 P1 120.5(12) . . ?
C6 C1 P1 118.7(11) . . ?
C6 C1 C2 120.5(14) . . ?
C2 C0AA C2AA 112.7(14) . . ?
C5 C6 C1 120.4(15) . . ?
C5 C4 C3 119.2(14) . . ?
C4 C5 C6 120.8(16) . . ?
N1 C16 C17 178(3) . . ?
F3 B1 F2 111(3) . . ?
F3 B1 F4 106(2) . . ?
F3 B1 F1 108(2) . . ?
F2 B1 F4 110(2) . . ?
F2 B1 F1 110(2) . . ?
F4 B1 F1 111(3) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.985
_oxdiff_exptl_absorpt_empirical_full_min 0.502
####################################################################### 
# 
# 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_olex2_20200904_osawa_sample1
_database_code_depnum_ccdc_archive 'CCDC 2173252'
loop_
_audit_author_name
_audit_author_address
'Yuya Tanaka'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2022-11-19 deposited with the CCDC.	2022-12-26 downloaded from the CCDC.
;
_audit_creation_date             2020-09-15
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H54 Au2 N2 P2, 2(B F4), H2 O'
_chemical_formula_sum            'C46 H56 Au2 B2 F8 N2 O P2'
_chemical_formula_weight         1282.42
_chemical_absolute_configuration ?
_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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   28.1116(8)
_cell_length_b                   23.6525(7)
_cell_length_c                   14.2329(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9463.6(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12087
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      74.8540
_cell_measurement_theta_min      3.6730
_shelx_estimated_absorpt_T_max   0.208
_shelx_estimated_absorpt_T_min   0.143
_exptl_absorpt_coefficient_mu    12.718
_exptl_absorpt_correction_T_max  0.101
_exptl_absorpt_correction_T_min  0.090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             4992
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11981
_diffrn_reflns_point_group_measured_fraction_full 0.924
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.828
_diffrn_reflns_theta_min         3.951
_diffrn_ambient_temperature      93(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     13.00 116.00   0.50    0.05    --   42.05  77.00  30.00  206
  2  ω     32.00 138.00   0.50    0.15    --  106.13 -84.00  48.00  212
  3  ω     33.00 112.00   0.50    0.15    --  106.13-125.00 -90.00  158
  4  ω     32.00  73.00   0.50    0.15    --  106.13 -61.00-150.00   82
  5  ω     32.00  73.00   0.50    0.15    --  106.13 -61.00-120.00   82
  6  ω     20.00  72.00   0.50    0.05    --   42.05  57.00 150.00  104
  7  ω    -24.00  39.00   0.50    0.05    --  -42.05  19.00  90.00  126
  8  ω    -24.00  39.00   0.50    0.05    --  -42.05  19.00 150.00  126
  9  ω    -69.00 -28.00   0.50    0.15    -- -102.00  61.00 120.00   82
 10  ω    -69.00 -28.00   0.50    0.15    -- -102.00  61.00-120.00   82
 11  ω   -108.00 -26.00   0.50    0.15    -- -102.00 110.00-107.00  164
 12  ω    -88.00  -2.00   0.50    0.05    --  -42.05 110.00-107.00  172
 13  ω   -175.00 -79.00   0.50    0.15    -- -102.00 -41.00-120.00  192
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0152412000
_diffrn_orient_matrix_UB_12      -0.0244864000
_diffrn_orient_matrix_UB_13      0.0956543000
_diffrn_orient_matrix_UB_21      0.0456934000
_diffrn_orient_matrix_UB_22      0.0235478000
_diffrn_orient_matrix_UB_23      0.0451248000
_diffrn_orient_matrix_UB_31      -0.0261068000
_diffrn_orient_matrix_UB_32      0.0555660000
_diffrn_orient_matrix_UB_33      0.0232054000
_diffrn_oxdiff_digest_frames     
;
015373b225078a919f397dc6d6d662ea6100087e77c
;
_diffrn_oxdiff_digest_hkl        
;
0141021d70e426dcea981a06ca20649187b679
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.727
_reflns_Friedel_fraction_full    0.842
_reflns_Friedel_fraction_max     0.768
_reflns_number_gt                4242
_reflns_number_total             4860
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.068
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details 
;
 Flack x determined using 1744 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         4860
_refine_ls_number_restraints     424
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0238
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0388P)²+77.5245P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0617
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1-H1
 0.84 with sigma of 0.0001
3. Rigid bond restraints
 Au1, P1, N1, C1, C13, C7, C22, C2, C6, C14, C12, C8, C23, C3, C16, C5, C15,
 C11, C19, C9, C4, C17, C18, C10, C21, C20, B1, F1, F4, F3, F2, O1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
P1 \\sim Au1 \\sim N1 \\sim C1 \\sim C13 \\sim C7 \\sim C22 \\sim C2 \\sim C6
\\sim C14 \\sim C12 \\sim C8 \\sim C23 \\sim C3 \\sim C16 \\sim C5 \\sim C15
\\sim C11 \\sim C19 \\sim C9 \\sim C4 \\sim C17 \\sim C18 \\sim C10 \\sim C21
\\sim C20 \\sim B1 \\sim F1 \\sim F4 \\sim F3 \\sim F2 \\sim O1: within 1.7A
with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(P1) \\sim Ueq, Uanis(Au1) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C1) \\sim
Ueq, Uanis(C13) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C2)
\\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C12) \\sim Ueq,
Uanis(C8) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C19) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C17)
\\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C21) \\sim Ueq,
Uanis(C20) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(B1) \\sim Ueq, Uanis(F4) \\sim
Ueq, Uanis(F3) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
5.a Ternary CH refined with riding coordinates:
 C19(H19), C16(H16)
5.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C14(H14), C9(H9), C10(H10), C6(H6), C15(H15), C11(H11), C3(H3),
 C5(H5), C4(H4)
5.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C17(H17A,H17B,H17C), C23(H23A,H23B,H23C), C18(H18A,H18B,
 H18C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.70158(2) 0.27887(2) 0.4424(9) 0.01102(8) Uani 1 1 d . U . . .
P1 P 0.73497(5) 0.32292(6) 0.3189(9) 0.0093(3) Uani 1 1 d . U . . .
F1 F 0.7053(2) 0.4287(2) 0.8092(10) 0.0531(17) Uani 1 1 d . U . . .
F4 F 0.7217(3) 0.3968(2) 0.9570(10) 0.0510(16) Uani 1 1 d . U . . .
F3 F 0.6825(2) 0.3406(3) 0.8550(10) 0.0554(18) Uani 1 1 d . U . . .
N1 N 0.6704(2) 0.2451(3) 0.5581(10) 0.0208(13) Uani 1 1 d . U . . .
F2 F 0.7592(3) 0.3590(3) 0.8327(11) 0.0612(17) Uani 1 1 d . U . . .
C21 C 0.7655(3) 0.3837(3) 0.5905(10) 0.0177(14) Uani 1 1 d . U . . .
H21A H 0.760129 0.342802 0.589702 0.027 Uiso 1 1 calc GR . . . .
H21B H 0.740723 0.402032 0.628235 0.027 Uiso 1 1 calc GR . . . .
H21C H 0.796746 0.391746 0.617921 0.027 Uiso 1 1 calc GR . . . .
C12 C 0.8328(2) 0.3302(3) 0.2926(10) 0.0140(13) Uani 1 1 d . U . . .
H12 H 0.827086 0.309318 0.236729 0.017 Uiso 1 1 calc R . . . .
C19 C 0.7637(2) 0.4065(3) 0.4906(10) 0.0147(13) Uani 1 1 d . U . . .
H19 H 0.732356 0.395558 0.462835 0.018 Uiso 1 1 calc R . . . .
C2 C 0.6508(2) 0.3767(3) 0.2586(11) 0.0161(14) Uani 1 1 d . U . . .
C14 C 0.7374(2) 0.3064(3) 0.1282(10) 0.0151(13) Uani 1 1 d . U . . .
H14 H 0.728328 0.345041 0.127662 0.018 Uiso 1 1 calc R . . . .
C9 C 0.8496(2) 0.3938(3) 0.4527(11) 0.0160(13) Uani 1 1 d . U . . .
H9 H 0.855881 0.415678 0.507249 0.019 Uiso 1 1 calc R . . . .
C10 C 0.8876(2) 0.3747(3) 0.3989(10) 0.0179(15) Uani 1 1 d . U . . .
H10 H 0.919188 0.383617 0.417074 0.021 Uiso 1 1 calc R . . . .
C6 C 0.7225(3) 0.4349(3) 0.2651(10) 0.0160(13) Uani 1 1 d . U . . .
H6 H 0.755633 0.438151 0.277465 0.019 Uiso 1 1 calc R . . . .
O1 O 0.750000 0.250000 0.73549(2) 0.074(4) Uani 1 2 d DS TU P . .
C1 C 0.6996(2) 0.3830(3) 0.2772(10) 0.0134(13) Uani 1 1 d . U . . .
C15 C 0.7443(3) 0.2785(3) 0.0426(11) 0.0226(16) Uani 1 1 d . U . . .
H15 H 0.741168 0.298460 -0.014989 0.027 Uiso 1 1 calc R . . . .
C8 C 0.8025(2) 0.3817(2) 0.4290(11) 0.0131(13) Uani 1 1 d . U . . .
C11 C 0.8796(2) 0.3429(3) 0.3189(11) 0.0188(13) Uani 1 1 d . U . . .
H11 H 0.905580 0.329714 0.282307 0.023 Uiso 1 1 calc R . . . .
C13 C 0.7435(2) 0.2791(3) 0.2142(10) 0.0123(13) Uani 1 1 d . U . . .
C7 C 0.7942(2) 0.3481(3) 0.3476(10) 0.0132(13) Uani 1 1 d . U . . .
C17 C 0.6042(3) 0.3025(4) 0.1716(11) 0.0284(18) Uani 1 1 d . U . . .
H17A H 0.580464 0.330160 0.150959 0.043 Uiso 1 1 calc GR . . . .
H17B H 0.589184 0.265287 0.177856 0.043 Uiso 1 1 calc GR . . . .
H17C H 0.629885 0.300385 0.125147 0.043 Uiso 1 1 calc GR . . . .
C3 C 0.6259(3) 0.4246(3) 0.2279(11) 0.0226(15) Uani 1 1 d . U . . .
H3 H 0.592892 0.421593 0.214286 0.027 Uiso 1 1 calc R . . . .
C5 C 0.6968(3) 0.4817(3) 0.2348(11) 0.0195(14) Uani 1 1 d . U . . .
H5 H 0.712404 0.516998 0.226488 0.023 Uiso 1 1 calc R . . . .
C4 C 0.6487(3) 0.4769(3) 0.2169(11) 0.0265(18) Uani 1 1 d . U . . .
H4 H 0.631097 0.509061 0.197129 0.032 Uiso 1 1 calc R . . . .
C16 C 0.6247(2) 0.3206(3) 0.2666(11) 0.0171(14) Uani 1 1 d . U . . .
H16 H 0.648539 0.291445 0.285582 0.021 Uiso 1 1 calc R . . . .
C23 C 0.6413(4) 0.2026(4) 0.7152(11) 0.044(3) Uani 1 1 d . U . . .
H23A H 0.607649 0.192392 0.709831 0.065 Uiso 1 1 calc GR . . . .
H23B H 0.645263 0.230533 0.765559 0.065 Uiso 1 1 calc GR . . . .
H23C H 0.660030 0.168811 0.729906 0.065 Uiso 1 1 calc GR . . . .
C18 C 0.5867(3) 0.3226(4) 0.3431(11) 0.0278(17) Uani 1 1 d . U . . .
H18A H 0.601537 0.332451 0.403222 0.042 Uiso 1 1 calc GR . . . .
H18B H 0.571411 0.285514 0.348287 0.042 Uiso 1 1 calc GR . . . .
H18C H 0.562797 0.351147 0.326915 0.042 Uiso 1 1 calc GR . . . .
C20 C 0.7667(3) 0.4711(3) 0.4909(11) 0.0223(16) Uani 1 1 d . U . . .
H20A H 0.740006 0.486574 0.527013 0.033 Uiso 1 1 calc GR . . . .
H20B H 0.765190 0.485140 0.426203 0.033 Uiso 1 1 calc GR . . . .
H20C H 0.796731 0.482926 0.519734 0.033 Uiso 1 1 calc GR . . . .
C22 C 0.6575(3) 0.2264(3) 0.6278(11) 0.0266(17) Uani 1 1 d . U . . .
B1 B 0.7167(4) 0.3820(4) 0.8629(12) 0.032(2) Uani 1 1 d . U . . .
H1 H 0.7395(4) 0.2781(2) 0.7651(6) 1.8(19) Uiso 1 1 d 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 Au1 3.0456(4) 14_655 ?
Au1 P1 2.2488(17) . ?
Au1 N1 2.029(6) . ?
P1 C1 1.833(7) . ?
P1 C13 1.830(7) . ?
P1 C7 1.816(7) . ?
F1 B1 1.382(11) . ?
F4 B1 1.391(13) . ?
F3 B1 1.378(12) . ?
N1 C22 1.145(11) . ?
F2 B1 1.381(13) . ?
C21 C19 1.521(10) . ?
C12 C11 1.400(10) . ?
C12 C7 1.403(9) . ?
C19 C8 1.517(9) . ?
C19 C20 1.531(9) . ?
C2 C1 1.404(9) . ?
C2 C3 1.403(10) . ?
C2 C16 1.521(10) . ?
C14 C15 1.398(10) . ?
C14 C13 1.394(9) . ?
C9 C10 1.389(10) . ?
C9 C8 1.395(8) . ?
C10 C11 1.382(11) . ?
C6 C1 1.398(10) . ?
C6 C5 1.391(10) . ?
C15 C15 1.386(14) 14_655 ?
C8 C7 1.424(10) . ?
C13 C13 1.424(12) 14_655 ?
C17 C16 1.530(10) . ?
C3 C4 1.403(12) . ?
C5 C4 1.381(11) . ?
C16 C18 1.525(10) . ?
C23 C22 1.440(12) . ?

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
P1 Au1 Au1 80.49(4) . 14_655 ?
N1 Au1 Au1 102.09(17) . 14_655 ?
N1 Au1 P1 175.57(18) . . ?
C1 P1 Au1 112.7(2) . . ?
C13 P1 Au1 115.4(2) . . ?
C13 P1 C1 104.3(3) . . ?
C7 P1 Au1 111.0(2) . . ?
C7 P1 C1 108.4(3) . . ?
C7 P1 C13 104.4(3) . . ?
C22 N1 Au1 172.8(7) . . ?
C11 C12 C7 120.8(7) . . ?
C21 C19 C20 110.4(6) . . ?
C8 C19 C21 112.4(6) . . ?
C8 C19 C20 110.4(6) . . ?
C1 C2 C16 123.4(6) . . ?
C3 C2 C1 117.5(7) . . ?
C3 C2 C16 119.1(6) . . ?
C13 C14 C15 122.0(6) . . ?
C10 C9 C8 121.9(7) . . ?
C11 C10 C9 120.4(6) . . ?
C5 C6 C1 119.9(7) . . ?
C2 C1 P1 120.6(5) . . ?
C6 C1 P1 118.0(5) . . ?
C6 C1 C2 121.4(6) . . ?
C15 C15 C14 119.4(4) 14_655 . ?
C9 C8 C19 117.6(6) . . ?
C9 C8 C7 117.8(6) . . ?
C7 C8 C19 124.5(6) . . ?
C10 C11 C12 119.3(7) . . ?
C14 C13 P1 115.9(5) . . ?
C14 C13 C13 118.6(4) . 14_655 ?
C13 C13 P1 125.5(2) 14_655 . ?
C12 C7 P1 119.0(5) . . ?
C12 C7 C8 119.7(6) . . ?
C8 C7 P1 121.2(5) . . ?
C4 C3 C2 121.2(7) . . ?
C4 C5 C6 120.1(7) . . ?
C5 C4 C3 120.0(7) . . ?
C2 C16 C17 111.1(6) . . ?
C2 C16 C18 111.4(6) . . ?
C18 C16 C17 112.1(6) . . ?
N1 C22 C23 179.8(11) . . ?
F1 B1 F4 110.8(8) . . ?
F3 B1 F1 111.2(8) . . ?
F3 B1 F4 109.2(9) . . ?
F3 B1 F2 107.4(8) . . ?
F2 B1 F1 110.0(9) . . ?
F2 B1 F4 108.1(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 P1 C1 C2 -50.5(6) . . . . ?
Au1 P1 C1 C6 129.2(5) . . . . ?
Au1 P1 C13 C14 144.6(5) . . . . ?
Au1 P1 C13 C13 -36.6(9) . . . 14_655 ?
Au1 P1 C7 C12 123.1(5) . . . . ?
Au1 P1 C7 C8 -51.8(6) . . . . ?
C21 C19 C8 C9 -63.8(8) . . . . ?
C21 C19 C8 C7 117.6(7) . . . . ?
C19 C8 C7 P1 -9.0(9) . . . . ?
C19 C8 C7 C12 176.2(6) . . . . ?
C2 C3 C4 C5 1.2(12) . . . . ?
C9 C10 C11 C12 0.3(11) . . . . ?
C9 C8 C7 P1 172.4(5) . . . . ?
C9 C8 C7 C12 -2.4(10) . . . . ?
C10 C9 C8 C19 -177.8(6) . . . . ?
C10 C9 C8 C7 0.9(10) . . . . ?
C6 C5 C4 C3 -0.9(12) . . . . ?
C1 P1 C13 C14 20.4(6) . . . . ?
C1 P1 C13 C13 -160.8(8) . . . 14_655 ?
C1 P1 C7 C12 -112.6(6) . . . . ?
C1 P1 C7 C8 72.5(6) . . . . ?
C1 C2 C3 C4 -0.5(11) . . . . ?
C1 C2 C16 C17 -117.9(8) . . . . ?
C1 C2 C16 C18 116.3(8) . . . . ?
C1 C6 C5 C4 0.1(11) . . . . ?
C15 C14 C13 P1 178.0(6) . . . . ?
C15 C14 C13 C13 -0.9(12) . . . 14_655 ?
C8 C9 C10 C11 0.2(11) . . . . ?
C11 C12 C7 P1 -172.0(5) . . . . ?
C11 C12 C7 C8 2.9(10) . . . . ?
C13 P1 C1 C2 75.4(6) . . . . ?
C13 P1 C1 C6 -104.9(6) . . . . ?
C13 P1 C7 C12 -1.9(6) . . . . ?
C13 P1 C7 C8 -176.7(5) . . . . ?
C13 C14 C15 C15 2.6(14) . . . 14_655 ?
C7 P1 C1 C2 -173.8(6) . . . . ?
C7 P1 C1 C6 5.9(7) . . . . ?
C7 P1 C13 C14 -93.3(6) . . . . ?
C7 P1 C13 C13 85.5(8) . . . 14_655 ?
C7 C12 C11 C10 -1.8(11) . . . . ?
C3 C2 C1 P1 179.3(6) . . . . ?
C3 C2 C1 C6 -0.4(11) . . . . ?
C3 C2 C16 C17 59.6(9) . . . . ?
C3 C2 C16 C18 -66.1(9) . . . . ?
C5 C6 C1 P1 -179.1(6) . . . . ?
C5 C6 C1 C2 0.6(11) . . . . ?
C16 C2 C1 P1 -3.1(10) . . . . ?
C16 C2 C1 C6 177.2(7) . . . . ?
C16 C2 C3 C4 -178.2(7) . . . . ?
C20 C19 C8 C9 59.8(8) . . . . ?
C20 C19 C8 C7 -118.8(7) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.232
_oxdiff_exptl_absorpt_empirical_full_min 0.606
####################################################################### 
# 
# 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_210518_osawa1_2nd_auto
_database_code_depnum_ccdc_archive 'CCDC 2173251'
loop_
_audit_author_name
_audit_author_address
'Yuya Tanaka'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2022-05-17 deposited with the CCDC.	2022-12-26 downloaded from the CCDC.
;
_audit_creation_date             2021-05-18
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H38 Au2 N2 P2, 2(C H2 Cl2), 2(B F4)'
_chemical_formula_sum            'C40 H42 Au2 B2 Cl4 F8 N2 P2'
_chemical_formula_weight         1322.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Au C N B F4 P'
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'
B B 0.0090 0.0039 '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'
F F 0.0727 0.0534 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   11.87700(18)
_cell_length_b                   12.1739(2)
_cell_length_c                   16.1311(4)
_cell_angle_alpha                96.5705(16)
_cell_angle_beta                 98.6092(15)
_cell_angle_gamma                99.5936(13)
_cell_volume                     2250.50(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    26136
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      76.4740
_cell_measurement_theta_min      2.7880
_shelx_estimated_absorpt_T_max   0.370
_shelx_estimated_absorpt_T_min   0.306
_exptl_absorpt_coefficient_mu    15.513
_exptl_absorpt_correction_T_max  0.289
_exptl_absorpt_correction_T_min  0.265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.106a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1268
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42133
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.519
_diffrn_reflns_theta_min         2.799
_diffrn_ambient_temperature      93(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     89.00 178.00   0.50    0.11    --  104.77  61.00-150.00  178
  2  ω     69.00 118.00   0.50    0.05    --   46.42 140.00-139.00   98
  3  ω     76.00 178.00   0.50    0.11    --  104.77 129.00  48.00  204
  4  ω     93.00 158.00   0.50    0.11    --  104.77  45.00 150.00  130
  5  ω     42.00 106.00   0.50    0.11    --  104.77 -94.00   0.00  128
  6  ω     32.00 115.00   0.50    0.11    --  104.77-129.00 -25.00  166
  7  ω     64.00  90.00   0.50    0.11    --  104.77-125.00-150.00   52
  8  ω     32.00  65.00   0.50    0.11    --  104.77-125.00 -60.00   66
  9  ω     32.00 102.00   0.50    0.11    --  104.77 -94.00 -30.00  140
 10  ω     26.00 103.00   0.50    0.05    --   46.42-140.00 162.00  154
 11  ω     32.00 123.00   0.50    0.11    --  104.77-140.00 162.00  182
 12  ω     20.00  96.00   0.50    0.05    --   46.42-129.00 -25.00  152
 13  ω     32.00 106.00   0.50    0.11    --  104.77 -94.00-180.00  148
 14  ω     93.00 124.00   0.50    0.11    --  104.77 -77.00 -30.00   62
 15  ω     32.00  73.00   0.50    0.11    --  104.77 -61.00-120.00   82
 16  ω     38.00  73.00   0.50    0.11    --  104.77 -61.00-180.00   70
 17  ω     37.00  64.00   0.50    0.11    --  104.77 -61.00-150.00   54
 18  ω    -28.00  23.00   0.50    0.05    --   46.42 -19.00-180.00  102
 19  ω    -28.00  23.00   0.50    0.05    --   46.42 -19.00  60.00  102
 20  ω     60.00  87.00   0.50    0.11    --  104.77 -77.00 -30.00   54
 21  ω    -19.00  29.00   0.50    0.05    --  -46.42  19.00-150.00   96
 22  ω    -19.00  29.00   0.50    0.05    --  -46.42  19.00-120.00   96
 23  ω    -19.00  29.00   0.50    0.05    --  -46.42  19.00   0.00   96
 24  ω    -70.00 -29.00   0.50    0.11    -- -102.00  61.00  90.00   82
 25  ω    -70.00 -29.00   0.50    0.11    -- -102.00  61.00  30.00   82
 26  ω    -70.00 -29.00   0.50    0.11    -- -102.00  61.00 -90.00   82
 27  ω    -70.00 -29.00   0.50    0.11    -- -102.00  61.00-150.00   82
 28  ω   -102.00 -22.00   0.50    0.05    --  -46.42 140.00-139.00  160
 29  ω   -122.00 -29.00   0.50    0.11    -- -102.00 140.00-139.00  186
 30  ω   -106.00 -29.00   0.50    0.11    -- -102.00 104.00-102.42  154
 31  ω   -106.00 -29.00   0.50    0.11    -- -102.00 104.00 -57.38  154
 32  ω    -96.00 -16.00   0.50    0.05    --  -46.42 129.00  48.00  160
 33  ω   -122.00 -29.00   0.50    0.11    -- -102.00 139.00  84.81  186
 34  ω   -115.00 -29.00   0.50    0.11    -- -102.00 129.00  48.00  172
 35  ω   -174.00 -89.00   0.50    0.11    -- -102.00 -45.00 -30.00  170
 36  ω   -174.00 -89.00   0.50    0.11    -- -102.00 -46.00  38.24  170
 37  ω   -118.00 -24.00   0.50    0.05    --  -46.42 -77.00-120.00  188
 38  ω   -175.00 -84.00   0.50    0.11    -- -102.00 -94.00 -90.00  182
 39  ω   -175.00 -72.00   0.50    0.11    -- -102.00-129.00 -25.00  206
 40  ω   -118.00 -72.00   0.50    0.05    --  -46.42-129.00 -25.00   92
 41  ω   -118.00 -64.00   0.50    0.05    --  -46.42-140.00 162.00  108
 42  ω   -173.00 -64.00   0.50    0.11    -- -102.00-140.00 162.00  218
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0062617000
_diffrn_orient_matrix_UB_12      -0.0366508000
_diffrn_orient_matrix_UB_13      -0.0954617000
_diffrn_orient_matrix_UB_21      -0.0549334000
_diffrn_orient_matrix_UB_22      0.1021744000
_diffrn_orient_matrix_UB_23      -0.0197501000
_diffrn_orient_matrix_UB_31      0.1215638000
_diffrn_orient_matrix_UB_32      0.0709386000
_diffrn_orient_matrix_UB_33      0.0046297000
_diffrn_oxdiff_digest_frames     
;
0121383e6b49a14413d791967783fc7066000906937
;
_diffrn_oxdiff_digest_hkl        
;
01c4ca6b483294cf1395372b0355c949046b74
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8036
_reflns_number_total             9088
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.41.106a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.106a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.106a (Rigaku OD, 2021)'
_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    ?
_refine_diff_density_max         1.985
_refine_diff_density_min         -2.236
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         9088
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.090
_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)+(0.0689P)²+2.6496P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1117
_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:
 C40(H40A,H40B), C39(H39A,H39B)
2.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C10(H10), C11(H11), C24(H24), C17(H17), C3(H3), C28(H28), C12(H12),
 C22(H22), C29(H29), C5(H5), C23(H23), C15(H15), C14(H14), C9(H9), C6(H6),
 C30(H30), C16(H16), C4(H4), C27(H27)
2.c Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C32(H32A,H32B,H32C), C38(H38A,H38B,H38C), C36(H36A,H36B,
 H36C), C33(H33A,H33B,H33C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.63720(2) 0.14291(2) 0.22926(2) 0.02692(8) Uani 1 1 d . . . . .
Au2 Au 0.72490(2) 0.31362(2) 0.38304(2) 0.02565(8) Uani 1 1 d . . . . .
C21 C 0.3751(5) 0.1354(5) -0.0460(4) 0.0367(12) Uani 1 1 d . . . . .
H21 H 0.393730 0.100227 -0.096556 0.044 Uiso 1 1 calc R . . . .
Cl2 Cl 0.78331(13) 0.06832(13) 0.87524(10) 0.0453(3) Uani 1 1 d . . . . .
Cl3 Cl 0.10966(16) 0.41610(15) 0.11669(13) 0.0585(4) Uani 1 1 d . . . . .
Cl1 Cl 0.97236(14) 0.20657(15) 0.81778(13) 0.0553(4) Uani 1 1 d . . . . .
Cl4 Cl 0.16442(19) 0.61860(16) 0.04098(13) 0.0631(5) Uani 1 1 d . . . . .
C10 C 1.1225(5) 0.6898(5) 0.3926(4) 0.0366(13) Uani 1 1 d . . . . .
H10 H 1.180906 0.755335 0.409677 0.044 Uiso 1 1 calc R . . . .
F4 F 0.5187(3) 0.1478(3) 0.7786(3) 0.0539(10) Uani 1 1 d . . . . .
C18 C 0.6358(4) 0.4023(4) 0.1692(3) 0.0274(10) Uani 1 1 d . . . . .
C11 C 1.1479(5) 0.5945(5) 0.3497(4) 0.0395(13) Uani 1 1 d . . . . .
H11 H 1.223877 0.593704 0.338014 0.047 Uiso 1 1 calc R . . . .
C24 C 0.3169(5) 0.2371(5) 0.1006(4) 0.0352(12) Uani 1 1 d . . . . .
H24 H 0.297171 0.272403 0.150667 0.042 Uiso 1 1 calc R . . . .
C20 C 0.4638(5) 0.1793(4) 0.0223(4) 0.0341(12) Uani 1 1 d . . . . .
C34 C 0.3768(5) 0.1351(5) 0.2954(4) 0.0398(13) Uani 1 1 d . . . . .
H34A H 0.358335 0.115661 0.233643 0.060 Uiso 1 1 calc GR . . . .
H34B H 0.311472 0.101538 0.320539 0.060 Uiso 1 1 calc GR . . . .
H34C H 0.446090 0.106229 0.316945 0.060 Uiso 1 1 calc GR . . . .
C17 C 0.5833(5) 0.4641(4) 0.1116(4) 0.0302(11) Uani 1 1 d . . . . .
H17 H 0.503357 0.440638 0.088271 0.036 Uiso 1 1 calc R . . . .
F1 F 0.4240(3) 0.2812(3) 0.7306(3) 0.0480(9) Uani 1 1 d . . . . .
C3 C 1.0137(5) 0.1303(5) 0.2395(4) 0.0354(12) Uani 1 1 d . . . . .
H3 H 1.062055 0.088170 0.269652 0.043 Uiso 1 1 calc R . . . .
C28 C 0.3713(6) 0.4246(6) 0.4084(4) 0.0461(15) Uani 1 1 d . . . . .
H28 H 0.338765 0.455073 0.454172 0.055 Uiso 1 1 calc R . . . .
C2 C 0.9703(4) 0.2121(4) 0.2848(4) 0.0291(11) Uani 1 1 d . . . . .
C19 C 0.4327(4) 0.2293(4) 0.0967(3) 0.0282(10) Uani 1 1 d . . . . .
C12 C 1.0612(4) 0.5002(4) 0.3240(4) 0.0319(11) Uani 1 1 d . . . . .
H12 H 1.078542 0.434209 0.295252 0.038 Uiso 1 1 calc R . . . .
F7 F 0.8901(3) 0.0289(3) 0.6146(3) 0.0503(9) Uani 1 1 d . . . . .
F3 F 0.5463(3) 0.3201(3) 0.8579(2) 0.0471(8) Uani 1 1 d . . . . .
C7 C 0.9491(4) 0.5006(4) 0.3397(3) 0.0274(10) Uani 1 1 d . . . . .
C22 C 0.2607(5) 0.1414(5) -0.0425(4) 0.0387(13) Uani 1 1 d . . . . .
H22 H 0.202235 0.110325 -0.090137 0.046 Uiso 1 1 calc R . . . .
C29 C 0.4395(6) 0.4952(6) 0.3666(4) 0.0453(14) Uani 1 1 d . . . . .
H29 H 0.452788 0.574391 0.383088 0.054 Uiso 1 1 calc R . . . .
C5 C 0.9198(5) 0.1693(5) 0.1070(4) 0.0336(11) Uani 1 1 d . . . . .
H5 H 0.901863 0.153647 0.046914 0.040 Uiso 1 1 calc R . . . .
F2 F 0.6192(3) 0.2994(3) 0.7354(2) 0.0426(8) Uani 1 1 d . . . . .
C23 C 0.2308(5) 0.1925(5) 0.0302(4) 0.0375(13) Uani 1 1 d . . . . .
H23 H 0.152157 0.197265 0.032150 0.045 Uiso 1 1 calc R . . . .
C40 C 0.2208(7) 0.5256(7) 0.1043(5) 0.0570(18) Uani 1 1 d . . . . .
H40A H 0.258593 0.567289 0.160612 0.068 Uiso 1 1 calc R . . . .
H40B H 0.280120 0.493297 0.077711 0.068 Uiso 1 1 calc R . . . .
P1 P 0.54163(10) 0.27899(10) 0.19258(8) 0.0258(3) Uani 1 1 d . . . . .
P2 P 0.83436(10) 0.38226(10) 0.29125(8) 0.0244(2) Uani 1 1 d . . . . .
C8 C 0.9240(5) 0.5967(4) 0.3855(4) 0.0307(11) Uani 1 1 d . . . . .
F6 F 0.7822(3) -0.1125(3) 0.5158(2) 0.0392(7) Uani 1 1 d . . . . .
C13 C 0.7535(4) 0.4402(4) 0.2061(3) 0.0252(10) Uani 1 1 d . . . . .
F5 F 0.7046(3) 0.0365(3) 0.5641(3) 0.0472(9) Uani 1 1 d . . . . .
N1 N 0.7204(4) 0.0167(4) 0.2640(3) 0.0325(10) Uani 1 1 d . . . . .
N2 N 0.6259(4) 0.2497(4) 0.4677(3) 0.0292(9) Uani 1 1 d . . . . .
C15 C 0.7629(5) 0.5903(4) 0.1188(4) 0.0337(12) Uani 1 1 d . . . . .
H15 H 0.807385 0.651799 0.099770 0.040 Uiso 1 1 calc R . . . .
C14 C 0.8163(5) 0.5331(4) 0.1771(3) 0.0306(11) Uani 1 1 d . . . . .
H14 H 0.896869 0.556447 0.198286 0.037 Uiso 1 1 calc R . . . .
C32 C 0.8047(5) 0.6018(5) 0.4058(4) 0.0405(13) Uani 1 1 d . . . . .
H32A H 0.750515 0.599933 0.353298 0.061 Uiso 1 1 calc GR . . . .
H32B H 0.807736 0.671640 0.443610 0.061 Uiso 1 1 calc GR . . . .
H32C H 0.778578 0.537141 0.433725 0.061 Uiso 1 1 calc GR . . . .
C1 C 0.9002(4) 0.2754(4) 0.2380(4) 0.0279(10) Uani 1 1 d . . . . .
C9 C 1.0118(5) 0.6901(4) 0.4108(4) 0.0337(11) Uani 1 1 d . . . . .
H9 H 0.995999 0.755788 0.441220 0.040 Uiso 1 1 calc R . . . .
C26 C 0.3992(5) 0.2613(5) 0.3187(4) 0.0335(11) Uani 1 1 d . . . . .
C25 C 0.4699(4) 0.3338(5) 0.2763(4) 0.0303(11) Uani 1 1 d . . . . .
C6 C 0.8769(5) 0.2529(4) 0.1495(3) 0.0304(11) Uani 1 1 d . . . . .
H6 H 0.830786 0.296157 0.118370 0.037 Uiso 1 1 calc R . . . .
C30 C 0.4880(5) 0.4509(5) 0.3012(4) 0.0329(11) Uani 1 1 d . . . . .
H30 H 0.534279 0.499874 0.272540 0.040 Uiso 1 1 calc R . . . .
C35 C 0.7680(4) -0.0485(4) 0.2883(4) 0.0309(11) Uani 1 1 d . . . . .
B1 B 0.5265(6) 0.2627(6) 0.7763(5) 0.0385(14) Uani 1 1 d . . . . .
C37 C 0.5694(4) 0.2069(4) 0.5084(3) 0.0294(11) Uani 1 1 d . . . . .
C38 C 0.4956(5) 0.1530(5) 0.5620(4) 0.0359(12) Uani 1 1 d . . . . .
H38A H 0.445164 0.085207 0.529263 0.054 Uiso 1 1 calc GR . . . .
H38B H 0.448064 0.205203 0.582550 0.054 Uiso 1 1 calc GR . . . .
H38C H 0.543954 0.132297 0.610353 0.054 Uiso 1 1 calc GR . . . .
F8 F 0.8379(4) 0.0597(3) 0.4782(3) 0.0550(10) Uani 1 1 d . . . . .
C16 C 0.6459(5) 0.5597(4) 0.0875(4) 0.0336(11) Uani 1 1 d . . . . .
H16 H 0.608475 0.602728 0.050228 0.040 Uiso 1 1 calc R . . . .
B2 B 0.8047(6) 0.0024(5) 0.5426(4) 0.0340(13) Uani 1 1 d . . . . .
C4 C 0.9896(5) 0.1074(5) 0.1522(4) 0.0353(12) Uani 1 1 d . . . . .
H4 H 1.020341 0.049900 0.123209 0.042 Uiso 1 1 calc R . . . .
C36 C 0.8288(5) -0.1324(5) 0.3212(4) 0.0399(13) Uani 1 1 d . . . . .
H36A H 0.803210 -0.204135 0.283400 0.060 Uiso 1 1 calc GR . . . .
H36B H 0.811980 -0.142251 0.377800 0.060 Uiso 1 1 calc GR . . . .
H36C H 0.912461 -0.107599 0.324578 0.060 Uiso 1 1 calc GR . . . .
C33 C 0.5865(5) 0.1703(5) 0.0141(4) 0.0383(12) Uani 1 1 d . . . . .
H33A H 0.587165 0.125979 -0.040447 0.058 Uiso 1 1 calc GR . . . .
H33B H 0.619767 0.133300 0.060202 0.058 Uiso 1 1 calc GR . . . .
H33C H 0.632522 0.245832 0.017185 0.058 Uiso 1 1 calc GR . . . .
C39 C 0.8218(6) 0.1505(5) 0.7972(4) 0.0430(14) Uani 1 1 d . . . . .
H39A H 0.777808 0.212766 0.796224 0.052 Uiso 1 1 calc R . . . .
H39B H 0.801084 0.103510 0.740846 0.052 Uiso 1 1 calc R . . . .
C27 C 0.3504(6) 0.3089(6) 0.3832(4) 0.0429(14) Uani 1 1 d . . . . .
H27 H 0.301316 0.261375 0.411110 0.052 Uiso 1 1 calc R . . . .
C31 C 0.9953(5) 0.2304(5) 0.3801(4) 0.0343(12) Uani 1 1 d . . . . .
H31A H 0.922487 0.214859 0.401939 0.051 Uiso 1 1 calc GR . . . .
H31B H 1.033658 0.308615 0.400370 0.051 Uiso 1 1 calc GR . . . .
H31C H 1.046131 0.179689 0.400007 0.051 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 Au2 2.9803(3) . ?
Au1 P1 2.2435(12) . ?
Au1 N1 2.046(5) . ?
Au2 P2 2.2535(12) . ?
Au2 N2 2.067(4) . ?
C21 C20 1.393(8) . ?
C21 C22 1.382(9) . ?
Cl2 C39 1.762(7) . ?
Cl3 C40 1.764(8) . ?
Cl1 C39 1.772(7) . ?
Cl4 C40 1.757(9) . ?
C10 C11 1.382(9) . ?
C10 C9 1.390(9) . ?
F4 B1 1.392(8) . ?
C18 C17 1.401(7) . ?
C18 P1 1.829(5) . ?
C18 C13 1.412(7) . ?
C11 C12 1.385(7) . ?
C24 C19 1.406(8) . ?
C24 C23 1.399(8) . ?
C20 C19 1.409(8) . ?
C20 C33 1.504(8) . ?
C34 C26 1.507(8) . ?
C17 C16 1.400(7) . ?
F1 B1 1.392(8) . ?
C3 C2 1.381(8) . ?
C3 C4 1.381(9) . ?
C28 C29 1.383(9) . ?
C28 C27 1.390(10) . ?
C2 C1 1.419(7) . ?
C2 C31 1.505(8) . ?
C19 P1 1.833(5) . ?
C12 C7 1.393(8) . ?
F7 B2 1.391(8) . ?
F3 B1 1.385(8) . ?
C7 P2 1.820(5) . ?
C7 C8 1.411(8) . ?
C22 C23 1.385(9) . ?
C29 C30 1.375(9) . ?
C5 C6 1.373(8) . ?
C5 C4 1.393(8) . ?
F2 B1 1.403(8) . ?
P1 C25 1.822(6) . ?
P2 C13 1.832(5) . ?
P2 C1 1.824(5) . ?
C8 C32 1.511(8) . ?
C8 C9 1.384(7) . ?
F6 B2 1.385(7) . ?
C13 C14 1.414(7) . ?
F5 B2 1.401(8) . ?
N1 C35 1.122(7) . ?
N2 C37 1.116(7) . ?
C15 C14 1.375(8) . ?
C15 C16 1.378(8) . ?
C1 C6 1.399(8) . ?
C26 C25 1.419(8) . ?
C26 C27 1.383(9) . ?
C25 C30 1.407(8) . ?
C35 C36 1.450(8) . ?
C37 C38 1.453(7) . ?
F8 B2 1.385(7) . ?

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
P1 Au1 Au2 80.69(3) . . ?
N1 Au1 Au2 99.45(13) . . ?
N1 Au1 P1 178.39(13) . . ?
P2 Au2 Au1 78.71(3) . . ?
N2 Au2 Au1 101.32(12) . . ?
N2 Au2 P2 179.37(13) . . ?
C22 C21 C20 121.9(6) . . ?
C11 C10 C9 120.3(5) . . ?
C17 C18 P1 115.7(4) . . ?
C17 C18 C13 119.0(5) . . ?
C13 C18 P1 125.3(4) . . ?
C10 C11 C12 119.1(5) . . ?
C23 C24 C19 119.5(6) . . ?
C21 C20 C19 117.5(5) . . ?
C21 C20 C33 119.2(6) . . ?
C19 C20 C33 123.2(5) . . ?
C16 C17 C18 121.5(5) . . ?
C4 C3 C2 122.7(5) . . ?
C29 C28 C27 119.9(6) . . ?
C3 C2 C1 117.4(5) . . ?
C3 C2 C31 120.5(5) . . ?
C1 C2 C31 122.1(5) . . ?
C24 C19 C20 121.0(5) . . ?
C24 C19 P1 118.3(4) . . ?
C20 C19 P1 120.7(4) . . ?
C11 C12 C7 121.2(5) . . ?
C12 C7 P2 119.1(4) . . ?
C12 C7 C8 119.7(5) . . ?
C8 C7 P2 121.0(4) . . ?
C21 C22 C23 120.4(5) . . ?
C30 C29 C28 120.0(6) . . ?
C6 C5 C4 119.8(5) . . ?
C22 C23 C24 119.7(6) . . ?
Cl4 C40 Cl3 110.6(5) . . ?
C18 P1 Au1 113.32(17) . . ?
C18 P1 C19 105.8(2) . . ?
C19 P1 Au1 111.37(17) . . ?
C25 P1 Au1 112.70(18) . . ?
C25 P1 C18 104.7(2) . . ?
C25 P1 C19 108.5(2) . . ?
C7 P2 Au2 113.52(18) . . ?
C7 P2 C13 102.8(2) . . ?
C7 P2 C1 108.1(2) . . ?
C13 P2 Au2 113.72(16) . . ?
C1 P2 Au2 112.57(17) . . ?
C1 P2 C13 105.4(2) . . ?
C7 C8 C32 122.3(5) . . ?
C9 C8 C7 118.4(5) . . ?
C9 C8 C32 119.3(5) . . ?
C18 C13 P2 126.2(4) . . ?
C18 C13 C14 118.2(5) . . ?
C14 C13 P2 115.6(4) . . ?
C35 N1 Au1 175.4(5) . . ?
C37 N2 Au2 173.9(4) . . ?
C14 C15 C16 121.0(5) . . ?
C15 C14 C13 121.2(5) . . ?
C2 C1 P2 121.2(4) . . ?
C6 C1 C2 119.8(5) . . ?
C6 C1 P2 118.9(4) . . ?
C8 C9 C10 121.3(5) . . ?
C25 C26 C34 121.9(5) . . ?
C27 C26 C34 119.7(5) . . ?
C27 C26 C25 118.4(5) . . ?
C26 C25 P1 121.7(4) . . ?
C30 C25 P1 119.1(4) . . ?
C30 C25 C26 119.2(5) . . ?
C5 C6 C1 120.9(5) . . ?
C29 C30 C25 120.8(5) . . ?
N1 C35 C36 178.9(7) . . ?
F4 B1 F2 108.2(5) . . ?
F1 B1 F4 109.1(5) . . ?
F1 B1 F2 109.4(5) . . ?
F3 B1 F4 110.0(6) . . ?
F3 B1 F1 110.5(5) . . ?
F3 B1 F2 109.6(5) . . ?
N2 C37 C38 179.0(6) . . ?
C15 C16 C17 118.8(5) . . ?
F7 B2 F5 107.6(5) . . ?
F6 B2 F7 110.0(5) . . ?
F6 B2 F5 109.8(5) . . ?
F8 B2 F7 110.9(5) . . ?
F8 B2 F6 110.1(5) . . ?
F8 B2 F5 108.4(5) . . ?
C3 C4 C5 119.3(5) . . ?
Cl2 C39 Cl1 110.8(4) . . ?
C26 C27 C28 121.7(6) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.500
_oxdiff_exptl_absorpt_empirical_full_min 0.715
