# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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).
# 
# 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_Complex1d
_database_code_depnum_ccdc_archive 'CCDC 1830024'
_audit_update_record             
;
2018-03-15 deposited with the CCDC.
2018-05-02 downloaded from the CCDC.
;
_audit_creation_date             2016-04-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H32 Au2 Cl2 P2'
_chemical_formula_sum            'C34 H32 Au2 Cl2 P2'
_chemical_formula_weight         967.38
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Au -1.84507 8.87037 16.88190 18.59130 25.55820 5.86000 0.46110 8.62160 1.48260
36.39560 12.0657997131
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   11.0644(7)
_cell_length_b                   11.2837(7)
_cell_length_c                   13.1885(9)
_cell_angle_alpha                90.233(1)
_cell_angle_beta                 93.362(1)
_cell_angle_gamma                103.812(1)
_cell_volume                     1595.91(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8563
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.887
_cell_measurement_theta_min      2.741
_exptl_absorpt_coefficient_mu    9.473
_exptl_absorpt_correction_T_max  0.588
_exptl_absorpt_correction_T_min  0.153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0759 before and 0.0360 after correction.
The Ratio of minimum to maximum transmission is 0.6857.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.0130
_exptl_crystal_density_meas      .
_exptl_crystal_description       block
_exptl_crystal_F_000             916.0
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.056
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7458
_diffrn_reflns_theta_full        25.0271
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.55
_diffrn_ambient_temperature      90.15
_diffrn_measured_fraction_theta_full 0.9704
_diffrn_measured_fraction_theta_max 0.9704
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                5205
_reflns_number_total             5645
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         3.5875
_refine_diff_density_min         -4.2164
_refine_diff_density_rms         0.3313
_refine_ls_d_res_high            0.8400
_refine_ls_d_res_low             13.1635
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0296
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    56
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5476
_refine_ls_number_restraints     402
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0532
_refine_ls_restrained_S_all      0.9913
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0000P)²+90.1204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1341
_refine_ls_wR_factor_ref         0.1354
_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. Rigid bond restraints
 C15, C14, C17, C16, C13, C18
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C12, C8, C7, C9, C10, C1, C2, C6, C3, C4, C5, C11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C32, C33, C34, C31
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C15, C14, C17, C16, C13, C18
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C15 \\sim C14 \\sim C17 \\sim C16 \\sim C13 \\sim C18: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C12 \\sim C8 \\sim C7 \\sim C9 \\sim C10 \\sim C1 \\sim C2 \\sim C6 \\sim C3
\\sim C4 \\sim C5 \\sim C11: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C32 \\sim C33 \\sim C34 \\sim C31: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C15 \\sim C14 \\sim C17 \\sim C16 \\sim C13 \\sim C18: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C12) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C14) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
Uanis(C15) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C30(H30), C29(H29), C28(H28), C27(H27), C12(H12), C9(H9), C10(H10), C24(H24),
 C21(H21), C22(H22), C23(H23), C15(H15), C17(H17), C16(H16), C18(H18), C6(H6),
 C3(H3), C4(H4), C5(H5), C11(H11)
4.b Idealised Me refined as rotating group:
 C32(H32a,H32b,H32c), C33(H33a,H33b,H33c), C34(H34a,H34b,H34c), C31(H31a,H31b,
 H31c)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
Au2 Au 0.60601(4) 0.72811(4) 0.70770(3) 0.01495(17) Uani 1.000000 . .
Au1 Au 0.79933(5) 0.58377(5) 0.75345(4) 0.02574(19) Uani 1.000000 . .
P2 P 0.7602(2) 0.8413(3) 0.6223(2) 0.0122(6) Uani 1.000000 . .
Cl2 Cl 0.4383(3) 0.6087(3) 0.7823(2) 0.0257(7) Uani 1.000000 . .
P1 P 0.8730(3) 0.7465(2) 0.8538(2) 0.0136(6) Uani 1.000000 . .
Cl1 Cl 0.7311(4) 0.4070(3) 0.6605(3) 0.0412(9) Uani 1.000000 . .
C30 C 0.7285(11) 0.9580(12) 0.4403(9) 0.020(2) Uani 1.000000 . .
H30 H 0.7639(11) 0.8979(12) 0.4112(9) 0.025(3) Uiso 1.000000 R .
C29 C 0.6949(11) 1.0451(12) 0.3788(9) 0.024(3) Uani 1.000000 . .
H29 H 0.7059(11) 1.0441(12) 0.3079(9) 0.029(3) Uiso 1.000000 R .
C28 C 0.6454(11) 1.1331(12) 0.4211(10) 0.025(3) Uani 1.000000 . .
H28 H 0.6224(11) 1.1936(12) 0.3793(10) 0.030(3) Uiso 1.000000 R .
C27 C 0.6292(10) 1.1339(11) 0.5224(10) 0.021(3) Uani 1.000000 . .
H27 H 0.5956(10) 1.1961(11) 0.5501(10) 0.026(3) Uiso 1.000000 R .
C25 C 0.7116(10) 0.9563(10) 0.5443(8) 0.014(2) Uani 1.000000 . .
C26 C 0.6604(10) 1.0459(10) 0.5880(9) 0.016(2) Uani 1.000000 . .
C12 C 0.7511(11) 0.9111(10) 0.9386(8) 0.017(2) Uani 1.000000 . U
H12 H 0.8056(11) 0.9710(10) 0.9015(8) 0.020(3) Uiso 1.000000 R .
C8 C 0.6801(10) 0.7007(10) 0.9899(8) 0.016(2) Uani 1.000000 . U
C7 C 0.7611(10) 0.7909(10) 0.9351(8) 0.013(2) Uani 1.000000 . U
C9 C 0.5932(11) 0.7393(12) 1.0467(9) 0.021(2) Uani 1.000000 . U
H9 H 0.5386(11) 0.6807(12) 1.0847(9) 0.025(3) Uiso 1.000000 R .
C10 C 0.5834(11) 0.8579(12) 1.0500(9) 0.024(2) Uani 1.000000 . U
H10 H 0.5227(11) 0.8800(12) 1.0892(9) 0.029(3) Uiso 1.000000 R .
C32 C 0.6820(12) 0.5702(11) 0.9876(10) 0.024(3) Uani 1.000000 . U
H32a H 0.645(8) 0.533(2) 0.922(3) 0.036(4) Uiso 1.000000 GR .
H32b H 0.7682(14) 0.5624(11) 0.997(7) 0.036(4) Uiso 1.000000 GR .
H32c H 0.633(7) 0.528(2) 1.042(4) 0.036(4) Uiso 1.000000 GR .
C24 C 0.9576(11) 0.7618(10) 0.5461(8) 0.016(2) Uani 1.000000 . .
H24 H 1.0091(11) 0.8216(10) 0.5909(8) 0.019(3) Uiso 1.000000 R .
C21 C 0.8107(13) 0.5872(11) 0.4153(9) 0.026(3) Uani 1.000000 . U
H21 H 0.7611(13) 0.5280(11) 0.3690(9) 0.031(3) Uiso 1.000000 R .
C20 C 0.7532(11) 0.6591(11) 0.4729(9) 0.020(2) Uani 1.000000 . U
C19 C 0.8283(10) 0.7489(9) 0.5393(8) 0.012(2) Uani 1.000000 . .
C22 C 0.9394(13) 0.6000(11) 0.4240(9) 0.024(3) Uani 1.000000 . .
H22 H 0.9765(13) 0.5480(11) 0.3860(9) 0.028(3) Uiso 1.000000 R .
C23 C 1.0113(11) 0.6873(11) 0.4873(9) 0.021(3) Uani 1.000000 . .
H23 H 1.0992(11) 0.6978(11) 0.4917(9) 0.026(3) Uiso 1.000000 R .
C33 C 0.6129(12) 0.6416(14) 0.4599(10) 0.033(3) Uani 1.000000 . U
H33a H 0.5744(14) 0.601(8) 0.520(4) 0.049(5) Uiso 1.000000 GR .
H33b H 0.5929(13) 0.7212(16) 0.452(8) 0.049(5) Uiso 1.000000 GR .
H33c H 0.5808(17) 0.591(8) 0.399(5) 0.049(5) Uiso 1.000000 GR .
C15 C 0.9536(10) 1.0442(10) 0.6626(8) 0.0133(18) Uani 1.000000 . U
H15 H 0.9215(10) 1.0719(10) 0.6011(8) 0.016(2) Uiso 1.000000 R .
C14 C 0.8941(9) 0.9294(9) 0.7009(8) 0.0101(17) Uani 1.000000 . U
C17 C 1.1084(10) 1.0769(10) 0.8017(8) 0.0145(19) Uani 1.000000 . U
H17 H 1.1823(10) 1.1251(10) 0.8352(8) 0.017(2) Uiso 1.000000 R .
C16 C 1.0592(10) 1.1171(10) 0.7147(8) 0.0152(19) Uani 1.000000 . U
H16 H 1.0970(10) 1.1950(10) 0.6893(8) 0.018(2) Uiso 1.000000 R .
C13 C 0.9430(10) 0.8908(9) 0.7927(8) 0.0113(18) Uani 1.000000 . U
C18 C 1.0495(10) 0.9649(10) 0.8410(8) 0.0138(18) Uani 1.000000 . U
H18 H 1.0830(10) 0.9385(10) 0.9025(8) 0.017(2) Uiso 1.000000 R .
C34 C 0.6403(12) 1.0545(12) 0.6989(9) 0.023(3) Uani 1.000000 . U
H34a H 0.7210(13) 1.072(8) 0.7378(11) 0.034(4) Uiso 1.000000 GR .
H34b H 0.599(7) 1.121(5) 0.7107(13) 0.034(4) Uiso 1.000000 GR .
H34c H 0.588(7) 0.977(3) 0.7207(18) 0.034(4) Uiso 1.000000 GR .
C1 C 1.0007(11) 0.7230(10) 0.9389(8) 0.016(2) Uani 1.000000 . U
C2 C 1.1087(11) 0.6975(10) 0.8985(9) 0.019(2) Uani 1.000000 . U
C6 C 0.9948(11) 0.7304(11) 1.0440(9) 0.019(2) Uani 1.000000 . U
H6 H 0.9221(11) 0.7453(11) 1.0713(9) 0.023(3) Uiso 1.000000 R .
C3 C 1.2065(12) 0.6859(12) 0.9658(10) 0.026(2) Uani 1.000000 . U
H3 H 1.2797(12) 0.6712(12) 0.9393(10) 0.031(3) Uiso 1.000000 R .
C31 C 1.1214(14) 0.6843(13) 0.7856(9) 0.030(3) Uani 1.000000 . U
H31a H 1.131(9) 0.764(2) 0.7538(15) 0.046(5) Uiso 1.000000 GR .
H31b H 1.195(5) 0.653(9) 0.7745(9) 0.046(5) Uiso 1.000000 GR .
H31c H 1.047(4) 0.627(7) 0.7553(16) 0.046(5) Uiso 1.000000 GR .
C4 C 1.2010(12) 0.6952(12) 1.0705(10) 0.026(3) Uani 1.000000 . U
H4 H 1.2695(12) 0.6874(12) 1.1147(10) 0.031(3) Uiso 1.000000 R .
C5 C 1.0934(13) 0.7161(12) 1.1096(9) 0.026(3) Uani 1.000000 . U
H5 H 1.0873(13) 0.7206(12) 1.1810(9) 0.032(3) Uiso 1.000000 R .
C11 C 0.6627(11) 0.9456(11) 0.9956(9) 0.021(2) Uani 1.000000 . U
H11 H 0.6567(11) 1.0282(11) 0.9974(9) 0.025(3) Uiso 1.000000 R .


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
Au2 Au1 3.0186(7) . ?
Au2 P2 2.237(3) . ?
Au2 Cl2 2.293(3) . ?
Au1 P1 2.219(3) . ?
Au1 Cl1 2.281(3) . ?
P2 C25 1.820(11) . ?
P2 C19 1.822(11) . ?
P2 C14 1.835(10) . ?
P1 C7 1.838(11) . ?
P1 C13 1.839(11) . ?
P1 C1 1.822(12) . ?
C30 H30 0.9500 . ?
C30 C29 1.381(17) . ?
C30 C25 1.395(16) . ?
C29 H29 0.9500 . ?
C29 C28 1.374(19) . ?
C28 H28 0.9500 . ?
C28 C27 1.359(18) . ?
C27 H27 0.9500 . ?
C27 C26 1.411(17) . ?
C25 C26 1.407(16) . ?
C26 C34 1.498(16) . ?
C12 H12 0.9500 . ?
C12 C7 1.388(16) . ?
C12 C11 1.392(16) . ?
C8 C7 1.418(15) . ?
C8 C9 1.399(16) . ?
C8 C32 1.478(16) . ?
C9 H9 0.9500 . ?
C9 C10 1.368(18) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(18) . ?
C32 H32a 0.9800 . ?
C32 H32b 0.9800 . ?
C32 H32c 0.9800 . ?
C24 H24 0.9500 . ?
C24 C19 1.401(15) . ?
C24 C23 1.396(17) . ?
C21 H21 0.9500 . ?
C21 C20 1.392(18) . ?
C21 C22 1.394(19) . ?
C20 C19 1.410(15) . ?
C20 C33 1.517(18) . ?
C22 H22 0.9500 . ?
C22 C23 1.357(18) . ?
C23 H23 0.9500 . ?
C33 H33a 0.9800 . ?
C33 H33b 0.9800 . ?
C33 H33c 0.9800 . ?
C15 H15 0.9500 . ?
C15 C14 1.415(15) . ?
C15 C16 1.398(15) . ?
C14 C13 1.410(15) . ?
C17 H17 0.9500 . ?
C17 C16 1.367(16) . ?
C17 C18 1.394(16) . ?
C16 H16 0.9500 . ?
C13 C18 1.390(15) . ?
C18 H18 0.9500 . ?
C34 H34a 0.9800 . ?
C34 H34b 0.9800 . ?
C34 H34c 0.9800 . ?
C1 C2 1.426(16) . ?
C1 C6 1.395(16) . ?
C2 C3 1.389(18) . ?
C2 C31 1.515(16) . ?
C6 H6 0.9500 . ?
C6 C5 1.392(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(18) . ?
C31 H31a 0.9800 . ?
C31 H31b 0.9800 . ?
C31 H31c 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.395(18) . ?
C5 H5 0.9500 . ?
C11 H11 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
P2 Au2 Au1 81.75(7) . . ?
Cl2 Au2 Au1 100.52(8) . . ?
Cl2 Au2 P2 175.15(10) . . ?
P1 Au1 Au2 79.16(8) . . ?
Cl1 Au1 Au2 105.13(11) . . ?
Cl1 Au1 P1 175.00(13) . . ?
C25 P2 Au2 113.4(4) . . ?
C19 P2 Au2 112.2(3) . . ?
C19 P2 C25 107.3(5) . . ?
C14 P2 Au2 115.5(3) . . ?
C14 P2 C25 103.6(5) . . ?
C14 P2 C19 104.0(5) . . ?
C7 P1 Au1 116.3(4) . . ?
C13 P1 Au1 117.3(3) . . ?
C13 P1 C7 102.5(5) . . ?
C1 P1 Au1 110.4(4) . . ?
C1 P1 C7 106.2(5) . . ?
C1 P1 C13 102.6(5) . . ?
C29 C30 H30 119.3(7) . . ?
C25 C30 H30 119.3(7) . . ?
C25 C30 C29 121.4(12) . . ?
H29 C29 C30 120.3(7) . . ?
C28 C29 C30 119.3(12) . . ?
C28 C29 H29 120.3(7) . . ?
H28 C28 C29 119.9(7) . . ?
C27 C28 C29 120.2(12) . . ?
C27 C28 H28 119.9(8) . . ?
H27 C27 C28 118.8(8) . . ?
C26 C27 C28 122.5(12) . . ?
C26 C27 H27 118.8(7) . . ?
C30 C25 P2 119.6(9) . . ?
C26 C25 P2 120.9(8) . . ?
C26 C25 C30 119.5(10) . . ?
C25 C26 C27 117.0(10) . . ?
C34 C26 C27 118.8(11) . . ?
C34 C26 C25 124.1(11) . . ?
C7 C12 H12 119.4(7) . . ?
C11 C12 H12 119.4(7) . . ?
C11 C12 C7 121.2(11) . . ?
C9 C8 C7 117.0(11) . . ?
C32 C8 C7 123.3(10) . . ?
C32 C8 C9 119.7(10) . . ?
C12 C7 P1 120.3(8) . . ?
C8 C7 P1 119.8(8) . . ?
C8 C7 C12 119.9(10) . . ?
H9 C9 C8 118.5(7) . . ?
C10 C9 C8 123.0(11) . . ?
C10 C9 H9 118.5(7) . . ?
H10 C10 C9 120.2(7) . . ?
C11 C10 C9 119.7(11) . . ?
C11 C10 H10 120.2(7) . . ?
H32a C32 C8 109.5 . . ?
H32b C32 C8 109.5 . . ?
H32b C32 H32a 109.5 . . ?
H32c C32 C8 109.5 . . ?
H32c C32 H32a 109.5 . . ?
H32c C32 H32b 109.5 . . ?
C19 C24 H24 119.9(6) . . ?
C23 C24 H24 119.9(7) . . ?
C23 C24 C19 120.3(11) . . ?
C20 C21 H21 119.2(7) . . ?
C22 C21 H21 119.2(7) . . ?
C22 C21 C20 121.5(11) . . ?
C19 C20 C21 118.6(11) . . ?
C33 C20 C21 119.2(11) . . ?
C33 C20 C19 122.1(11) . . ?
C24 C19 P2 119.3(8) . . ?
C20 C19 P2 121.5(8) . . ?
C20 C19 C24 119.1(10) . . ?
H22 C22 C21 120.2(7) . . ?
C23 C22 C21 119.5(11) . . ?
C23 C22 H22 120.2(7) . . ?
C22 C23 C24 120.8(11) . . ?
H23 C23 C24 119.6(7) . . ?
H23 C23 C22 119.6(7) . . ?
H33a C33 C20 109.5 . . ?
H33b C33 C20 109.5 . . ?
H33b C33 H33a 109.5 . . ?
H33c C33 C20 109.5 . . ?
H33c C33 H33a 109.5 . . ?
H33c C33 H33b 109.5 . . ?
C14 C15 H15 119.8(6) . . ?
C16 C15 H15 119.8(6) . . ?
C16 C15 C14 120.5(10) . . ?
C15 C14 P2 115.7(8) . . ?
C13 C14 P2 125.6(8) . . ?
C13 C14 C15 118.7(9) . . ?
C16 C17 H17 120.2(7) . . ?
C18 C17 H17 120.2(6) . . ?
C18 C17 C16 119.6(10) . . ?
C17 C16 C15 120.4(10) . . ?
H16 C16 C15 119.8(6) . . ?
H16 C16 C17 119.8(7) . . ?
C14 C13 P1 123.6(8) . . ?
C18 C13 P1 117.3(8) . . ?
C18 C13 C14 119.0(10) . . ?
C13 C18 C17 121.7(10) . . ?
H18 C18 C17 119.1(6) . . ?
H18 C18 C13 119.1(6) . . ?
H34a C34 C26 109.5 . . ?
H34b C34 C26 109.5 . . ?
H34b C34 H34a 109.5 . . ?
H34c C34 C26 109.5 . . ?
H34c C34 H34a 109.5 . . ?
H34c C34 H34b 109.5 . . ?
C2 C1 P1 120.2(8) . . ?
C6 C1 P1 120.8(9) . . ?
C6 C1 C2 119.0(11) . . ?
C3 C2 C1 118.4(11) . . ?
C31 C2 C1 122.6(11) . . ?
C31 C2 C3 119.0(11) . . ?
H6 C6 C1 119.4(7) . . ?
C5 C6 C1 121.2(11) . . ?
C5 C6 H6 119.4(7) . . ?
H3 C3 C2 118.8(7) . . ?
C4 C3 C2 122.3(12) . . ?
C4 C3 H3 118.8(8) . . ?
H31a C31 C2 109.5 . . ?
H31b C31 C2 109.5 . . ?
H31b C31 H31a 109.5 . . ?
H31c C31 C2 109.5 . . ?
H31c C31 H31a 109.5 . . ?
H31c C31 H31b 109.5 . . ?
H4 C4 C3 120.5(8) . . ?
C5 C4 C3 119.0(12) . . ?
C5 C4 H4 120.5(7) . . ?
C4 C5 C6 120.0(11) . . ?
H5 C5 C6 120.0(7) . . ?
H5 C5 C4 120.0(7) . . ?
C10 C11 C12 119.2(11) . . ?
H11 C11 C12 120.4(7) . . ?
H11 C11 C10 120.4(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
C12 0.1000
C8 0.1000
C7 0.1000
C9 0.1000
C10 0.1000
C32 0.1000
C32 0.1000
C21 0.1000
C20 0.1000
C33 0.1000
C33 0.1000
C15 0.0100
C15 0.1000
C14 0.1000
C14 0.0100
C14 0.1000
C17 0.0100
C17 0.1000
C16 0.0100
C16 0.1000
C13 0.1000
C13 0.0100
C18 0.1000
C18 0.0100
C34 0.1000
C34 0.1000
C1 0.1000
C2 0.1000
C6 0.1000
C3 0.1000
C31 0.1000
C31 0.1000
C4 0.1000
C5 0.1000
C11 0.1000

loop_
_restr_U_rigid_atom_site_label_1
_restr_U_rigid_atom_site_label_2
_restr_U_rigid_target_weight_param
_restr_U_rigid_U_parallel
_restr_U_rigid_diff
C12 C8 0.0100 0.0179 0.0021
C12 C7 0.0100 0.0170 0.0002
C12 C10 0.0100 0.0206 0.0019
C12 C11 0.0100 0.0193 0.0010
C8 C7 0.0100 0.0138 -0.0016
C8 C9 0.0100 0.0191 -0.0021
C8 C10 0.0100 0.0217 -0.0004
C7 C9 0.0100 0.0138 -0.0006
C7 C11 0.0100 0.0146 0.0024
C9 C10 0.0100 0.0332 -0.0022
C9 C11 0.0100 0.0261 0.0010
C10 C11 0.0100 0.0319 0.0014
C15 C14 0.0100 0.0131 0.0009
C15 C14 0.0050 0.0131 0.0009
C15 C17 0.0100 0.0142 -0.0001
C15 C17 0.0100 0.0142 -0.0001
C15 C16 0.0100 0.0158 -0.0001
C15 C16 0.0050 0.0158 -0.0001
C15 C13 0.0100 0.0114 0.0007
C15 C13 0.0100 0.0114 0.0007
C14 C16 0.0100 0.0129 -0.0021
C14 C16 0.0100 0.0129 -0.0021
C14 C13 0.0050 0.0111 0.0001
C14 C13 0.0100 0.0111 0.0001
C14 C18 0.0100 0.0104 0.0002
C14 C18 0.0100 0.0104 0.0002
C17 C16 0.0050 0.0176 -0.0009
C17 C16 0.0100 0.0176 -0.0009
C17 C13 0.0100 0.0154 0.0004
C17 C13 0.0100 0.0154 0.0004
C17 C18 0.0100 0.0187 -0.0010
C17 C18 0.0050 0.0187 -0.0010
C16 C18 0.0100 0.0155 0.0013
C16 C18 0.0100 0.0155 0.0013
C13 C18 0.0100 0.0151 0.0005
C13 C18 0.0050 0.0151 0.0005
C1 C2 0.0100 0.0158 -0.0001
C1 C6 0.0100 0.0123 -0.0022
C1 C3 0.0100 0.0214 -0.0029
C1 C5 0.0100 0.0153 -0.0002
C2 C6 0.0100 0.0121 0.0020
C2 C3 0.0100 0.0261 -0.0024
C2 C4 0.0100 0.0208 0.0021
C6 C4 0.0100 0.0209 0.0018
C6 C5 0.0100 0.0235 0.0006
C3 C4 0.0100 0.0246 -0.0009
C3 C5 0.0100 0.0197 0.0006
C4 C5 0.0100 0.0267 -0.0018

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
C12 C7 0.0400
C12 C11 0.0400
C8 C7 0.0400
C8 C9 0.0400
C9 C10 0.0400
C10 C11 0.0400
C15 C14 0.0400
C15 C14 0.0400
C15 C16 0.0400
C15 C16 0.0400
C14 C13 0.0400
C14 C13 0.0400
C17 C16 0.0400
C17 C16 0.0400
C17 C18 0.0400
C17 C18 0.0400
C13 C18 0.0400
C13 C18 0.0400
C1 C2 0.0400
C1 C6 0.0400
C2 C3 0.0400
C6 C5 0.0400
C3 C4 0.0400
C4 C5 0.0400

####################################################################### 
# 
# 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_Complex3
_database_code_depnum_ccdc_archive 'CCDC 1830026'
_audit_update_record             
;
2018-03-15 deposited with the CCDC.
2018-05-02 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C42 H48 Au Cl P2'
_chemical_formula_sum            'C42 H48 Au Cl P2'
_chemical_formula_weight         847.16
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n 21 a'
_space_group_name_Hall           ' P 2ac -2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z
3 -x+1/2,y+1/2,z+1/2
4 x+1/2,y,-z+1/2

_symmetry_Int_Tables_number      33
_cell_length_a                   20.5328(16)
_cell_length_b                   19.5790(15)
_cell_length_c                   9.3602(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3762.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.99
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.094
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5617
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.233
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.219
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16584
_diffrn_reflns_point_group_measured_fraction_full 0.861
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         1.984
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.714
_reflns_Friedel_fraction_full    0.742
_reflns_Friedel_fraction_max     0.761
_reflns_number_gt                5691
_reflns_number_total             6640
_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    ?
_computing_publication_material  ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    ?
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 2268 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.004(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         6640
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0124
_refine_ls_R_factor_gt           0.0119
_refine_ls_restrained_S_all      0.931
_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)]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0293
_refine_ls_wR_factor_ref         0.0294
_refine_special_details          
;
 ?
;
_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 0.22003(2) 0.65715(2) 0.68862(2) 0.01411(4) Uani 1 1 d . . . . .
P1 P 0.21344(4) 0.76489(4) 0.47890(8) 0.01217(16) Uani 1 1 d . . . . .
P2 P 0.24000(4) 0.59799(4) 0.48833(8) 0.01154(15) Uani 1 1 d . . . . .
Cl1 Cl 0.19873(4) 0.70028(4) 0.91339(8) 0.02566(17) Uani 1 1 d . . . . .
C14 C 0.27586(12) 0.6525(2) 0.3505(3) 0.0142(7) Uani 1 1 d . . . . .
C12 C 0.12548(18) 0.75016(14) 0.2489(4) 0.0154(7) Uani 1 1 d . . . . .
H12 H 0.1620 0.7417 0.1928 0.018 Uiso 1 1 calc R U . . .
C21 C 0.39971(17) 0.48149(15) 0.5817(4) 0.0207(8) Uani 1 1 d . . . . .
H21 H 0.4408 0.4875 0.6214 0.025 Uiso 1 1 calc R U . . .
C29 C 0.08870(19) 0.56873(17) 0.2122(4) 0.0213(9) Uani 1 1 d . . . . .
H29 H 0.0787 0.5824 0.1196 0.026 Uiso 1 1 calc R U . . .
C30 C 0.14846(16) 0.58541(14) 0.2714(4) 0.0189(7) Uani 1 1 d . . . . .
H30 H 0.1783 0.6104 0.2181 0.023 Uiso 1 1 calc R U . . .
C13 C 0.26476(15) 0.72272(14) 0.3450(3) 0.0125(6) Uani 1 1 d . . . . .
C20 C 0.35959(14) 0.53811(14) 0.5634(3) 0.0160(6) Uani 1 1 d . . . . .
C15 C 0.31692(16) 0.62149(15) 0.2477(3) 0.0193(7) Uani 1 1 d . . . . .
H15 H 0.3237 0.5745 0.2503 0.023 Uiso 1 1 calc R U . . .
C7 C 0.13372(14) 0.76611(13) 0.3929(3) 0.0121(6) Uani 1 1 d . . . . .
C8 C 0.07820(16) 0.78091(14) 0.4767(3) 0.0162(6) Uani 1 1 d . . . . .
C22 C 0.38027(17) 0.41650(14) 0.5425(4) 0.0243(7) Uani 1 1 d . . . . .
H22 H 0.4081 0.3796 0.5565 0.029 Uiso 1 1 calc R U . . .
C25 C 0.16444(14) 0.56505(13) 0.4103(3) 0.0127(6) Uani 1 1 d . . . . .
C19 C 0.29765(15) 0.52703(14) 0.5050(3) 0.0128(6) Uani 1 1 d . . . . .
C34 C 0.08336(16) 0.80105(15) 0.6336(3) 0.0212(7) Uani 1 1 d . . . . .
H34 H 0.1295 0.8003 0.6605 0.025 Uiso 1 1 calc R U . . .
C40 C 0.13248(15) 0.50151(13) 0.6425(3) 0.0183(7) Uani 1 1 d . . . . .
H40 H 0.1771 0.5145 0.6679 0.022 Uiso 1 1 calc R U . . .
C24 C 0.27848(14) 0.46156(16) 0.4638(4) 0.0176(7) Uani 1 1 d . . . . .
H24 H 0.2376 0.4549 0.4233 0.021 Uiso 1 1 calc R U . . .
C38 C 0.39450(16) 0.61714(14) 0.7647(3) 0.0217(7) Uani 1 1 d . . . . .
H38A H 0.3532 0.6123 0.8116 0.033 Uiso 1 1 calc R U . . .
H38B H 0.4120 0.6616 0.7842 0.033 Uiso 1 1 calc R U . . .
H38C H 0.4240 0.5829 0.7995 0.033 Uiso 1 1 calc R U . . .
C18 C 0.29580(15) 0.76071(15) 0.2367(4) 0.0181(6) Uani 1 1 d . . . . .
H18 H 0.2888 0.8076 0.2314 0.022 Uiso 1 1 calc R U . . .
C41 C 0.08653(17) 0.53564(15) 0.7493(4) 0.0260(7) Uani 1 1 d . . . . .
H41A H 0.0422 0.5266 0.7224 0.039 Uiso 1 1 calc R U . . .
H41B H 0.0940 0.5840 0.7494 0.039 Uiso 1 1 calc R U . . .
H41C H 0.0945 0.5177 0.8431 0.039 Uiso 1 1 calc R U . . .
C37 C 0.38552(14) 0.60851(14) 0.6038(3) 0.0173(6) Uani 1 1 d . . . . .
H37 H 0.3529 0.6420 0.5734 0.021 Uiso 1 1 calc R U . . .
C42 C 0.12731(18) 0.42375(14) 0.6540(4) 0.0262(8) Uani 1 1 d . . . . .
H42A H 0.1398 0.4096 0.7482 0.039 Uiso 1 1 calc R U . . .
H42B H 0.1556 0.4029 0.5850 0.039 Uiso 1 1 calc R U . . .
H42C H 0.0832 0.4099 0.6358 0.039 Uiso 1 1 calc R U . . .
C9 C 0.01736(15) 0.77769(15) 0.4114(4) 0.0244(7) Uani 1 1 d . . . . .
H9 H -0.0195 0.7875 0.4654 0.029 Uiso 1 1 calc R U . . .
C36 C 0.04725(19) 0.7502(2) 0.7282(4) 0.0330(8) Uani 1 1 d . . . . .
H36A H 0.0017 0.7510 0.7054 0.050 Uiso 1 1 calc R U . . .
H36B H 0.0532 0.7623 0.8267 0.050 Uiso 1 1 calc R U . . .
H36C H 0.0641 0.7051 0.7120 0.050 Uiso 1 1 calc R U . . .
C10 C 0.00979(18) 0.76038(16) 0.2692(4) 0.0243(7) Uani 1 1 d . . . . .
H10 H -0.0315 0.7580 0.2288 0.029 Uiso 1 1 calc R U . . .
C16 C 0.34719(13) 0.6604(2) 0.1434(3) 0.0220(5) Uani 1 1 d . . . . .
H16 H 0.3746 0.6397 0.0772 0.026 Uiso 1 1 calc R U . . .
C2 C 0.29470(15) 0.87599(15) 0.5440(3) 0.0163(6) Uani 1 1 d . . . . .
C1 C 0.23899(16) 0.85486(13) 0.4690(3) 0.0138(6) Uani 1 1 d . . . . .
C28 C 0.04395(18) 0.53168(16) 0.2911(4) 0.0279(8) Uani 1 1 d . . . . .
H28 H 0.0035 0.5208 0.2524 0.034 Uiso 1 1 calc R U . . .
C17 C 0.33646(15) 0.72972(14) 0.1382(3) 0.0206(7) Uani 1 1 d . . . . .
H17 H 0.3566 0.7559 0.0681 0.025 Uiso 1 1 calc R U . . .
C39 C 0.44883(15) 0.62491(15) 0.5228(3) 0.0238(7) Uani 1 1 d . . . . .
H39A H 0.4821 0.5930 0.5502 0.036 Uiso 1 1 calc R U . . .
H39B H 0.4627 0.6704 0.5459 0.036 Uiso 1 1 calc R U . . .
H39C H 0.4413 0.6215 0.4219 0.036 Uiso 1 1 calc R U . . .
C23 C 0.31971(16) 0.40638(14) 0.4826(3) 0.0220(7) Uani 1 1 d . . . . .
H23 H 0.3067 0.3628 0.4550 0.026 Uiso 1 1 calc R U . . .
C27 C 0.05982(16) 0.51092(14) 0.4277(4) 0.0239(7) Uani 1 1 d . . . . .
H27 H 0.0296 0.4856 0.4794 0.029 Uiso 1 1 calc R U . . .
C11 C 0.06445(19) 0.74659(17) 0.1875(3) 0.0208(9) Uani 1 1 d . . . . .
H11 H 0.0601 0.7350 0.0917 0.025 Uiso 1 1 calc R U . . .
C26 C 0.11955(16) 0.52661(13) 0.4909(3) 0.0182(7) Uani 1 1 d . . . . .
C35 C 0.05756(19) 0.87364(17) 0.6573(4) 0.0343(9) Uani 1 1 d . . . . .
H35A H 0.0803 0.9048 0.5957 0.051 Uiso 1 1 calc R U . . .
H35B H 0.0644 0.8866 0.7551 0.051 Uiso 1 1 calc R U . . .
H35C H 0.0118 0.8750 0.6361 0.051 Uiso 1 1 calc R U . . .
C31 C 0.34121(15) 0.82579(14) 0.6142(3) 0.0204(7) Uani 1 1 d . . . . .
H31 H 0.3246 0.7797 0.5958 0.025 Uiso 1 1 calc R U . . .
C6 C 0.20052(16) 0.90347(14) 0.4001(3) 0.0198(7) Uani 1 1 d . . . . .
H6 H 0.1637 0.8897 0.3500 0.024 Uiso 1 1 calc R U . . .
C5 C 0.21675(16) 0.97212(16) 0.4056(4) 0.0256(8) Uani 1 1 d . . . . .
H5 H 0.1913 1.0040 0.3574 0.031 Uiso 1 1 calc R U . . .
C3 C 0.30895(16) 0.94511(15) 0.5494(4) 0.0230(7) Uani 1 1 d . . . . .
H3 H 0.3455 0.9596 0.5998 0.028 Uiso 1 1 calc R U . . .
C4 C 0.27010(17) 0.99328(15) 0.4817(4) 0.0254(8) Uani 1 1 d . . . . .
H4 H 0.2802 1.0395 0.4879 0.030 Uiso 1 1 calc R U . . .
C33 C 0.4087(2) 0.8306(2) 0.5469(4) 0.0388(11) Uani 1 1 d . . . . .
H33A H 0.4049 0.8268 0.4450 0.058 Uiso 1 1 calc R U . . .
H33B H 0.4355 0.7942 0.5824 0.058 Uiso 1 1 calc R U . . .
H33C H 0.4280 0.8737 0.5709 0.058 Uiso 1 1 calc R U . . .
C32 C 0.34543(18) 0.83482(18) 0.7756(4) 0.0297(8) Uani 1 1 d . . . . .
H32A H 0.3605 0.8801 0.7970 0.045 Uiso 1 1 calc R U . . .
H32B H 0.3753 0.8020 0.8143 0.045 Uiso 1 1 calc R U . . .
H32C H 0.3031 0.8281 0.8170 0.045 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.8847(8) . ?
Au1 P2 2.2415(7) . ?
Au1 Cl1 2.3088(8) . ?
P1 C13 1.834(3) . ?
P1 C7 1.824(3) . ?
P1 C1 1.840(3) . ?
P2 C14 1.829(3) . ?
P2 C25 1.832(3) . ?
P2 C19 1.832(3) . ?
C14 C13 1.395(5) . ?
C14 C15 1.416(5) . ?
C12 C7 1.394(5) . ?
C12 C11 1.380(5) . ?
C21 C20 1.392(4) . ?
C21 C22 1.383(4) . ?
C29 C30 1.385(5) . ?
C29 C28 1.384(5) . ?
C30 C25 1.399(5) . ?
C13 C18 1.409(4) . ?
C20 C19 1.401(4) . ?
C20 C37 1.525(4) . ?
C15 C16 1.385(5) . ?
C7 C8 1.414(4) . ?
C8 C34 1.524(4) . ?
C8 C9 1.392(5) . ?
C22 C23 1.378(5) . ?
C25 C26 1.409(4) . ?
C19 C24 1.395(4) . ?
C34 C36 1.525(5) . ?
C34 C35 1.533(4) . ?
C40 C41 1.528(4) . ?
C40 C42 1.530(4) . ?
C40 C26 1.525(5) . ?
C24 C23 1.384(4) . ?
C38 C37 1.527(5) . ?
C18 C17 1.384(5) . ?
C37 C39 1.538(4) . ?
C9 C10 1.383(5) . ?
C10 C11 1.384(5) . ?
C16 C17 1.377(5) . ?
C2 C1 1.404(4) . ?
C2 C31 1.520(4) . ?
C2 C3 1.385(4) . ?
C1 C6 1.395(4) . ?
C28 C27 1.381(5) . ?
C27 C26 1.396(4) . ?
C31 C33 1.524(5) . ?
C31 C32 1.523(5) . ?
C6 C5 1.386(4) . ?
C5 C4 1.371(5) . ?
C3 C4 1.388(5) . ?

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
P2 Au1 P1 79.47(2) . . ?
P2 Au1 Cl1 170.32(3) . . ?
Cl1 Au1 P1 110.11(3) . . ?
C13 P1 Au1 96.26(9) . . ?
C13 P1 C1 103.45(14) . . ?
C7 P1 Au1 110.60(9) . . ?
C7 P1 C13 102.70(14) . . ?
C7 P1 C1 102.77(13) . . ?
C1 P1 Au1 136.13(10) . . ?
C14 P2 Au1 111.24(14) . . ?
C14 P2 C25 105.37(14) . . ?
C14 P2 C19 104.02(15) . . ?
C25 P2 Au1 111.12(10) . . ?
C19 P2 Au1 116.04(10) . . ?
C19 P2 C25 108.30(13) . . ?
C13 C14 P2 122.4(2) . . ?
C13 C14 C15 119.6(3) . . ?
C15 C14 P2 118.0(3) . . ?
C11 C12 C7 121.6(3) . . ?
C22 C21 C20 122.0(3) . . ?
C28 C29 C30 119.9(3) . . ?
C29 C30 C25 120.8(3) . . ?
C14 C13 P1 120.8(2) . . ?
C14 C13 C18 118.2(3) . . ?
C18 C13 P1 120.9(2) . . ?
C21 C20 C19 117.5(3) . . ?
C21 C20 C37 118.9(3) . . ?
C19 C20 C37 123.6(2) . . ?
C16 C15 C14 120.7(3) . . ?
C12 C7 P1 122.2(2) . . ?
C12 C7 C8 119.0(3) . . ?
C8 C7 P1 118.8(2) . . ?
C7 C8 C34 122.1(3) . . ?
C9 C8 C7 118.1(3) . . ?
C9 C8 C34 119.8(3) . . ?
C23 C22 C21 120.0(3) . . ?
C30 C25 P2 118.0(2) . . ?
C30 C25 C26 119.8(3) . . ?
C26 C25 P2 121.9(2) . . ?
C20 C19 P2 120.2(2) . . ?
C24 C19 P2 119.4(2) . . ?
C24 C19 C20 120.4(3) . . ?
C8 C34 C36 110.9(3) . . ?
C8 C34 C35 110.8(3) . . ?
C36 C34 C35 110.7(3) . . ?
C41 C40 C42 110.3(3) . . ?
C26 C40 C41 111.1(3) . . ?
C26 C40 C42 111.9(2) . . ?
C23 C24 C19 120.6(3) . . ?
C17 C18 C13 121.4(3) . . ?
C20 C37 C38 112.7(2) . . ?
C20 C37 C39 111.2(2) . . ?
C38 C37 C39 111.1(2) . . ?
C10 C9 C8 122.3(3) . . ?
C9 C10 C11 119.2(3) . . ?
C17 C16 C15 119.7(3) . . ?
C1 C2 C31 122.5(3) . . ?
C3 C2 C1 118.6(3) . . ?
C3 C2 C31 118.9(3) . . ?
C2 C1 P1 119.3(2) . . ?
C6 C1 P1 121.0(2) . . ?
C6 C1 C2 119.4(3) . . ?
C27 C28 C29 119.4(3) . . ?
C16 C17 C18 120.3(3) . . ?
C22 C23 C24 119.4(3) . . ?
C28 C27 C26 122.4(3) . . ?
C12 C11 C10 119.8(3) . . ?
C25 C26 C40 123.8(3) . . ?
C27 C26 C25 117.7(3) . . ?
C27 C26 C40 118.5(3) . . ?
C2 C31 C33 110.6(3) . . ?
C2 C31 C32 112.9(2) . . ?
C32 C31 C33 110.6(3) . . ?
C5 C6 C1 120.6(3) . . ?
C4 C5 C6 120.3(3) . . ?
C2 C3 C4 121.7(3) . . ?
C5 C4 C3 119.4(3) . . ?

####################################################################### 
# 
# 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_Complex4
_database_code_depnum_ccdc_archive 'CCDC 1830027'
_audit_update_record             
;
2018-03-15 deposited with the CCDC.
2018-05-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H48 Au I P2'
_chemical_formula_sum            'C42 H48 Au I P2'
_chemical_formula_weight         938.61

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   20.304(2)
_cell_length_b                   9.7110(11)
_cell_length_c                   19.713(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3886.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9841
_cell_measurement_theta_min      2.257
_cell_measurement_theta_max      29.058

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_F_000             1848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.740
_exptl_crystal_size_mid          0.615
_exptl_crystal_size_min          0.292
_exptl_absorpt_coefficient_mu    4.689
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.044
_exptl_absorpt_correction_T_max  0.254
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16898
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.066
_diffrn_reflns_theta_max         25.022
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             6866
_reflns_number_gt                5260
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.938
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.974

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0075P)²+2.7755P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     mixed
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.038(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5311
_refine_ls_number_parameters     424
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0180
_refine_ls_wR_factor_ref         0.0431
_refine_ls_wR_factor_gt          0.0430
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.71884(2) 0.65181(2) 0.47281(2) 0.01677(6) Uani 1 1 d . . . . .
I1 I 0.69684(2) 0.91011(3) 0.49766(2) 0.01786(8) Uani 1 1 d . . . . .
P2 P 0.74338(6) 0.47407(12) 0.39992(6) 0.0094(2) Uani 1 1 d . . . . .
P1 P 0.71402(6) 0.46697(13) 0.56331(6) 0.0093(2) Uani 1 1 d . . . . .
C17 C 0.8223(2) 0.2425(5) 0.4243(3) 0.0156(10) Uani 1 1 d . U . . .
H17 H 0.8306 0.2442 0.3779 0.019 Uiso 1 1 calc R U . . .
C14 C 0.7970(2) 0.2332(5) 0.5626(2) 0.0145(10) Uani 1 1 d . U . . .
H14 H 0.7886 0.2287 0.6090 0.017 Uiso 1 1 calc R U . . .
C2 C 0.7930(2) 0.5390(6) 0.6752(3) 0.0157(10) Uani 1 1 d . . . . .
C24 C 0.7845(2) 0.4538(6) 0.2649(3) 0.0170(11) Uani 1 1 d . . . . .
H24 H 0.7441 0.4107 0.2581 0.020 Uiso 1 1 calc R U . . .
C6 C 0.7008(3) 0.3904(6) 0.7005(3) 0.0198(11) Uani 1 1 d . . . . .
H6 H 0.6649 0.3390 0.6857 0.024 Uiso 1 1 calc R U . . .
C1 C 0.7383(2) 0.4634(5) 0.6529(2) 0.0131(9) Uani 1 1 d . . . . .
C15 C 0.8390(3) 0.1395(5) 0.5334(3) 0.0173(11) Uani 1 1 d . U . . .
H15 H 0.8589 0.0726 0.5602 0.021 Uiso 1 1 calc R U . . .
C13 C 0.7665(3) 0.3355(5) 0.5235(2) 0.0099(9) Uani 1 1 d . U . . .
C12 C 0.6238(2) 0.2503(5) 0.5493(2) 0.0141(10) Uani 1 1 d . . . . .
H12 H 0.6604 0.1972 0.5387 0.017 Uiso 1 1 calc R U . . .
C18 C 0.7799(2) 0.3400(5) 0.4531(3) 0.0095(11) Uani 1 1 d . U . . .
C40 C 0.6357(2) 0.6271(5) 0.3063(2) 0.0159(10) Uani 1 1 d . . . . .
H40 H 0.6802 0.6517 0.3213 0.019 Uiso 1 1 calc R U . . .
C23 C 0.8255(3) 0.4752(6) 0.2102(3) 0.0234(11) Uani 1 1 d . . . . .
H23 H 0.8131 0.4470 0.1669 0.028 Uiso 1 1 calc R U . . .
C7 C 0.6322(2) 0.3886(5) 0.5652(2) 0.0106(9) Uani 1 1 d . . . . .
C16 C 0.8521(2) 0.1436(5) 0.4645(3) 0.0187(11) Uani 1 1 d . U . . .
H16 H 0.8808 0.0800 0.4453 0.022 Uiso 1 1 calc R U . . .
C3 C 0.8067(3) 0.5418(6) 0.7446(3) 0.0248(12) Uani 1 1 d . . . . .
H3 H 0.8425 0.5927 0.7600 0.030 Uiso 1 1 calc R U . . .
C22 C 0.8856(3) 0.5398(6) 0.2208(3) 0.0233(11) Uani 1 1 d . . . . .
H22 H 0.9135 0.5567 0.1844 0.028 Uiso 1 1 calc R U . . .
C25 C 0.6678(2) 0.3989(5) 0.3655(2) 0.0112(9) Uani 1 1 d . . . . .
C5 C 0.7158(3) 0.3928(7) 0.7683(3) 0.0284(13) Uani 1 1 d . . . . .
H5 H 0.6906 0.3423 0.7989 0.034 Uiso 1 1 calc R U . . .
C8 C 0.5770(2) 0.4695(5) 0.5836(2) 0.0148(10) Uani 1 1 d . . . . .
C26 C 0.6224(2) 0.4793(5) 0.3282(2) 0.0150(10) Uani 1 1 d . . . . .
C30 C 0.6518(2) 0.2633(5) 0.3833(2) 0.0162(10) Uani 1 1 d . . . . .
H30 H 0.6823 0.2100 0.4067 0.019 Uiso 1 1 calc R U . . .
C31 C 0.8401(3) 0.6125(6) 0.6271(3) 0.0190(11) Uani 1 1 d . . . . .
H31 H 0.8238 0.5986 0.5808 0.023 Uiso 1 1 calc R U . . .
C19 C 0.8018(2) 0.4947(5) 0.3298(2) 0.0134(10) Uani 1 1 d . . . . .
C20 C 0.8632(2) 0.5575(5) 0.3418(2) 0.0135(10) Uani 1 1 d . . . . .
C21 C 0.9040(3) 0.5790(5) 0.2854(3) 0.0198(11) Uani 1 1 d . . . . .
H21 H 0.9447 0.6210 0.2917 0.024 Uiso 1 1 calc R U . . .
C41 C 0.6335(3) 0.6415(6) 0.2283(3) 0.0263(12) Uani 1 1 d . . . . .
H41A H 0.6634 0.5769 0.2082 0.039 Uiso 1 1 calc R U . . .
H41B H 0.6459 0.7334 0.2158 0.039 Uiso 1 1 calc R U . . .
H41C H 0.5896 0.6232 0.2125 0.039 Uiso 1 1 calc R U . . .
C42 C 0.5873(3) 0.7282(6) 0.3392(3) 0.0242(12) Uani 1 1 d . . . . .
H42A H 0.5432 0.7060 0.3253 0.036 Uiso 1 1 calc R U . . .
H42B H 0.5977 0.8203 0.3253 0.036 Uiso 1 1 calc R U . . .
H42C H 0.5906 0.7214 0.3877 0.036 Uiso 1 1 calc R U . . .
C4 C 0.7684(3) 0.4705(7) 0.7912(3) 0.0277(13) Uani 1 1 d . . . . .
H4 H 0.7779 0.4749 0.8372 0.033 Uiso 1 1 calc R U . . .
C37 C 0.8872(2) 0.6005(5) 0.4113(2) 0.0166(10) Uani 1 1 d . . . . .
H37 H 0.8545 0.5687 0.4442 0.020 Uiso 1 1 calc R U . . .
C38 C 0.9528(2) 0.5303(6) 0.4293(3) 0.0236(11) Uani 1 1 d . . . . .
H38A H 0.9481 0.4323 0.4252 0.035 Uiso 1 1 calc R U . . .
H38B H 0.9647 0.5530 0.4751 0.035 Uiso 1 1 calc R U . . .
H38C H 0.9866 0.5617 0.3990 0.035 Uiso 1 1 calc R U . . .
C29 C 0.5915(3) 0.2074(5) 0.3665(2) 0.0186(11) Uani 1 1 d . . . . .
H29 H 0.5812 0.1177 0.3790 0.022 Uiso 1 1 calc R U . . .
C39 C 0.8925(3) 0.7576(5) 0.4190(3) 0.0210(11) Uani 1 1 d . . . . .
H39A H 0.9221 0.7933 0.3853 0.031 Uiso 1 1 calc R U . . .
H39B H 0.9089 0.7794 0.4634 0.031 Uiso 1 1 calc R U . . .
H39C H 0.8498 0.7982 0.4131 0.031 Uiso 1 1 calc R U . . .
C33 C 0.8428(3) 0.7663(6) 0.6400(3) 0.0257(12) Uani 1 1 d . . . . .
H33A H 0.7995 0.8047 0.6355 0.039 Uiso 1 1 calc R U . . .
H33B H 0.8718 0.8087 0.6076 0.039 Uiso 1 1 calc R U . . .
H33C H 0.8590 0.7830 0.6850 0.039 Uiso 1 1 calc R U . . .
C27 C 0.5619(3) 0.4195(6) 0.3120(3) 0.0218(11) Uani 1 1 d . . . . .
H27 H 0.5311 0.4708 0.2878 0.026 Uiso 1 1 calc R U . . .
C11 C 0.5616(2) 0.1893(5) 0.5490(3) 0.0187(10) Uani 1 1 d . . . . .
H11 H 0.5566 0.0969 0.5376 0.022 Uiso 1 1 calc R U . . .
C9 C 0.5157(3) 0.4055(6) 0.5826(3) 0.0245(12) Uani 1 1 d . . . . .
H9 H 0.4787 0.4572 0.5938 0.029 Uiso 1 1 calc R U . . .
C10 C 0.5076(3) 0.2690(6) 0.5659(3) 0.0247(12) Uani 1 1 d . . . . .
H10 H 0.4657 0.2302 0.5659 0.030 Uiso 1 1 calc R U . . .
C35 C 0.5422(3) 0.7103(6) 0.5545(3) 0.0332(14) Uani 1 1 d . . . . .
H35A H 0.5576 0.6971 0.5089 0.050 Uiso 1 1 calc R U . . .
H35B H 0.5474 0.8053 0.5670 0.050 Uiso 1 1 calc R U . . .
H35C H 0.4965 0.6854 0.5573 0.050 Uiso 1 1 calc R U . . .
C28 C 0.5465(3) 0.2861(6) 0.3308(2) 0.0226(11) Uani 1 1 d . . . . .
H28 H 0.5057 0.2492 0.3194 0.027 Uiso 1 1 calc R U . . .
C32 C 0.9080(3) 0.5479(6) 0.6316(4) 0.0360(15) Uani 1 1 d . . . . .
H32A H 0.9267 0.5666 0.6754 0.054 Uiso 1 1 calc R U . . .
H32B H 0.9359 0.5861 0.5970 0.054 Uiso 1 1 calc R U . . .
H32C H 0.9045 0.4501 0.6253 0.054 Uiso 1 1 calc R U . . .
C36 C 0.5607(3) 0.6430(6) 0.6762(3) 0.0356(15) Uani 1 1 d . . . . .
H36A H 0.5146 0.6229 0.6804 0.053 Uiso 1 1 calc R U . . .
H36B H 0.5686 0.7371 0.6886 0.053 Uiso 1 1 calc R U . . .
H36C H 0.5854 0.5834 0.7055 0.053 Uiso 1 1 calc R U . . .
C34 C 0.5823(3) 0.6199(5) 0.6028(3) 0.0205(11) Uani 1 1 d . . . . .
H34 H 0.6286 0.6471 0.5990 0.025 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P2 2.3004(12) . ?
Au1 P1 2.5327(13) . ?
Au1 I1 2.5944(4) . ?
P2 C18 1.828(5) . ?
P2 C25 1.829(5) . ?
P2 C19 1.832(5) . ?
P1 C7 1.828(5) . ?
P1 C1 1.835(5) . ?
P1 C13 1.840(5) . ?
C17 C16 1.384(7) . ?
C17 C18 1.401(7) . ?
C17 H17 0.9300 . ?
C14 C15 1.375(7) . ?
C14 C13 1.401(7) . ?
C14 H14 0.9300 . ?
C2 C3 1.397(7) . ?
C2 C1 1.401(7) . ?
C2 C31 1.524(7) . ?
C24 C23 1.379(7) . ?
C24 C19 1.385(7) . ?
C24 H24 0.9300 . ?
C6 C5 1.371(8) . ?
C6 C1 1.401(7) . ?
C6 H6 0.9300 . ?
C15 C16 1.384(8) . ?
C15 H15 0.9300 . ?
C13 C18 1.414(8) . ?
C12 C7 1.389(7) . ?
C12 C11 1.394(7) . ?
C12 H12 0.9300 . ?
C40 C26 1.523(7) . ?
C40 C42 1.534(7) . ?
C40 C41 1.543(7) . ?
C40 H40 0.9800 . ?
C23 C22 1.389(8) . ?
C23 H23 0.9300 . ?
C7 C8 1.415(6) . ?
C16 H16 0.9300 . ?
C3 C4 1.389(8) . ?
C3 H3 0.9300 . ?
C22 C21 1.380(7) . ?
C22 H22 0.9300 . ?
C25 C30 1.401(7) . ?
C25 C26 1.415(7) . ?
C5 C4 1.382(9) . ?
C5 H5 0.9300 . ?
C8 C9 1.391(7) . ?
C8 C34 1.513(7) . ?
C26 C27 1.395(7) . ?
C30 C29 1.379(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.518(8) . ?
C31 C33 1.517(8) . ?
C31 H31 0.9800 . ?
C19 C20 1.407(7) . ?
C20 C21 1.401(7) . ?
C20 C37 1.513(7) . ?
C21 H21 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C4 H4 0.9300 . ?
C37 C38 1.538(7) . ?
C37 C39 1.537(7) . ?
C37 H37 0.9800 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C29 C28 1.384(8) . ?
C29 H29 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C27 C28 1.383(8) . ?
C27 H27 0.9300 . ?
C11 C10 1.383(8) . ?
C11 H11 0.9300 . ?
C9 C10 1.377(8) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C35 C34 1.529(8) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C28 H28 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C36 C34 1.527(8) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C34 H34 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
P2 Au1 P1 85.21(4) . . ?
P2 Au1 I1 151.72(4) . . ?
P1 Au1 I1 123.06(3) . . ?
C18 P2 C25 105.6(2) . . ?
C18 P2 C19 104.3(2) . . ?
C25 P2 C19 107.9(2) . . ?
C18 P2 Au1 105.30(16) . . ?
C25 P2 Au1 110.42(15) . . ?
C19 P2 Au1 121.94(16) . . ?
C7 P1 C1 102.5(2) . . ?
C7 P1 C13 104.3(2) . . ?
C1 P1 C13 104.0(2) . . ?
C7 P1 Au1 110.15(15) . . ?
C1 P1 Au1 132.95(16) . . ?
C13 P1 Au1 99.72(16) . . ?
C16 C17 C18 120.4(5) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C15 C14 C13 120.8(5) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C3 C2 C1 118.3(5) . . ?
C3 C2 C31 118.4(5) . . ?
C1 C2 C31 123.2(4) . . ?
C23 C24 C19 121.8(5) . . ?
C23 C24 H24 119.1 . . ?
C19 C24 H24 119.1 . . ?
C5 C6 C1 121.5(5) . . ?
C5 C6 H6 119.2 . . ?
C1 C6 H6 119.2 . . ?
C2 C1 C6 119.2(4) . . ?
C2 C1 P1 120.3(4) . . ?
C6 C1 P1 120.5(4) . . ?
C14 C15 C16 120.8(5) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C14 C13 C18 118.6(5) . . ?
C14 C13 P1 120.8(4) . . ?
C18 C13 P1 120.5(4) . . ?
C7 C12 C11 121.6(5) . . ?
C7 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C17 C18 C13 119.6(5) . . ?
C17 C18 P2 119.9(4) . . ?
C13 C18 P2 120.5(4) . . ?
C26 C40 C42 111.6(4) . . ?
C26 C40 C41 111.3(4) . . ?
C42 C40 C41 110.2(4) . . ?
C26 C40 H40 107.9 . . ?
C42 C40 H40 107.9 . . ?
C41 C40 H40 107.9 . . ?
C24 C23 C22 118.7(5) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C12 C7 C8 119.8(4) . . ?
C12 C7 P1 120.6(4) . . ?
C8 C7 P1 119.5(4) . . ?
C17 C16 C15 119.8(5) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C4 C3 C2 121.7(5) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C21 C22 C23 120.1(5) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C30 C25 C26 119.8(4) . . ?
C30 C25 P2 118.5(4) . . ?
C26 C25 P2 121.3(4) . . ?
C6 C5 C4 119.9(5) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C9 C8 C7 117.1(5) . . ?
C9 C8 C34 119.8(4) . . ?
C7 C8 C34 123.0(4) . . ?
C27 C26 C25 117.6(5) . . ?
C27 C26 C40 118.9(4) . . ?
C25 C26 C40 123.5(4) . . ?
C29 C30 C25 121.1(5) . . ?
C29 C30 H30 119.5 . . ?
C25 C30 H30 119.5 . . ?
C32 C31 C33 111.3(4) . . ?
C32 C31 C2 109.9(5) . . ?
C33 C31 C2 112.3(4) . . ?
C32 C31 H31 107.7 . . ?
C33 C31 H31 107.7 . . ?
C2 C31 H31 107.7 . . ?
C24 C19 C20 120.2(4) . . ?
C24 C19 P2 120.0(4) . . ?
C20 C19 P2 119.7(4) . . ?
C21 C20 C19 117.1(5) . . ?
C21 C20 C37 119.1(4) . . ?
C19 C20 C37 123.8(4) . . ?
C22 C21 C20 122.0(5) . . ?
C22 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C5 C4 C3 119.3(5) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C20 C37 C38 111.5(4) . . ?
C20 C37 C39 112.7(4) . . ?
C38 C37 C39 110.9(4) . . ?
C20 C37 H37 107.1 . . ?
C38 C37 H37 107.1 . . ?
C39 C37 H37 107.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C30 C29 C28 119.4(5) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C28 C27 C26 121.8(5) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C10 C11 C12 118.6(5) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C10 C9 C8 122.8(5) . . ?
C10 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
C9 C10 C11 120.1(5) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C27 C28 C29 120.3(5) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C8 C34 C36 111.0(4) . . ?
C8 C34 C35 111.1(5) . . ?
C36 C34 C35 110.7(5) . . ?
C8 C34 H34 108.0 . . ?
C36 C34 H34 108.0 . . ?
C35 C34 H34 108.0 . . ?

_refine_diff_density_max         1.414
_refine_diff_density_min         -1.318
_refine_diff_density_rms         0.085

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_Complex1
_database_code_depnum_ccdc_archive 'CCDC 1830025'
_audit_update_record             
;
2018-03-15 deposited with the CCDC.
2018-05-02 downloaded from the CCDC.
;
_audit_creation_date             2016-06-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H32 Au Cl P2'
_chemical_formula_sum            'C34 H32 Au Cl P2'
_chemical_formula_weight         734.96
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Au -1.84507 8.87037 16.88190 18.59130 25.55820 5.86000 0.46110 8.62160 1.48260
36.39560 12.0657997131
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   8.9273(11)
_cell_length_b                   17.009(2)
_cell_length_c                   20.077(3)
_cell_angle_alpha                107.720(2)
_cell_angle_beta                 92.630(2)
_cell_angle_gamma                92.460(2)
_cell_volume                     2895.7(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    90
_cell_measurement_theta_max      28.92
_cell_measurement_theta_min      2.42
_exptl_absorpt_coefficient_mu    5.306
_exptl_absorpt_correction_T_max  0.546
_exptl_absorpt_correction_T_min  0.392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0983 before and 0.0244 after correction.
The Ratio of minimum to maximum transmission is 0.8774.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.6858
_exptl_crystal_density_meas      .
_exptl_crystal_description       block
_exptl_crystal_F_000             1448.0
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.114
_diffrn_reflns_av_R_equivalents  0.0145
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13785
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.26
_diffrn_ambient_temperature      90
_diffrn_measured_fraction_theta_full 0.9759
_diffrn_measured_fraction_theta_max 0.9759
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              19
_reflns_limit_k_min              -20
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                9370
_reflns_number_total             10254
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         1.8668
_refine_diff_density_min         -0.9249
_refine_diff_density_rms         0.0957
_refine_ls_d_res_high            0.8400
_refine_ls_d_res_low             16.1726
_refine_ls_goodness_of_fit_ref   1.1342
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    116
_refine_ls_number_parameters     700
_refine_ls_number_reflns         10254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0194
_refine_ls_restrained_S_all      1.1342
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0226P)²+3.2621P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0494
_refine_ls_wR_factor_ref         0.0540
_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
Uanis(Au1aa) = Uanis(Au1a)
Uanis(Au1bb) = Uanis(Au1b)
3. Others
 Sof(Au1aa)=1-FVAR(1)
 Sof(Au1a)=FVAR(1)
 Sof(Au1bb)=1-FVAR(2)
 Sof(Au1b)=FVAR(2)
4.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C2(H2), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13),
 C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C24(H24),
  C30(H30), C33(H33), C31(H31), C32(H32), C39(H39), C38(H38), C37(H37),
 C36(H36), C43(H43), C42(H42), C44(H44), C45(H45), C53(H53), C51(H51), C50(H50),
  C52(H52), C60(H60), C58(H58), C59(H59), C57(H57), C67(H67), C65(H65),
 C66(H66), C68(H68)
4.b Idealised Me refined as rotating group:
 C7(H7a,H7b,H7c), C14(H14a,H14b,H14c), C27(H27a,H27b,H27c), C34(H34a,H34b,
 H34c), C47(H47a,H47b,H47c), C54(H54a,H54b,H54c), C61(H61a,H61b,H61c), C62(H62a,
 H62b,H62c)
;
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_refinement_flags_posn
_atom_site_disorder_group
Au1a Au 0.523165(12) 0.709800(7) 0.391886(6) 0.01484(4) Uani 0.9631(3) . 1
Au1b Au 1.081476(13) 0.763228(7) 0.940660(6) 0.01583(4) Uani 0.9508(3) . 3
P1a P 0.30428(8) 0.68875(5) 0.43547(4) 0.01319(15) Uani 1.000000 . .
Cl1a Cl 0.73894(9) 0.71973(5) 0.33634(4) 0.02372(17) Uani 1.000000 . .
P1b P 1.02802(9) 0.79162(5) 1.05335(4) 0.01561(16) Uani 1.000000 . .
P2b P 0.78574(9) 0.67966(5) 0.92296(4) 0.01512(16) Uani 1.000000 . .
Cl1b Cl 1.17298(9) 0.73821(5) 0.83052(4) 0.02262(16) Uani 1.000000 . .
P2a P 0.54842(9) 0.81756(5) 0.55623(4) 0.01566(16) Uani 1.000000 . .
C6 C 1.2875(4) 0.7251(2) 1.09518(16) 0.0200(7) Uani 1.000000 . .
C4 C 1.4556(4) 0.8010(2) 1.19452(17) 0.0238(7) Uani 1.000000 . .
H4 H 1.5430(4) 0.8035(2) 1.22230(17) 0.0286(9) Uiso 1.000000 R .
C3 C 1.3653(4) 0.8673(2) 1.20900(16) 0.0226(7) Uani 1.000000 . .
H3 H 1.3922(4) 0.9147(2) 1.24609(16) 0.0271(8) Uiso 1.000000 R .
C2 C 1.2343(4) 0.8625(2) 1.16785(15) 0.0186(6) Uani 1.000000 . .
H2 H 1.1719(4) 0.9064(2) 1.17846(15) 0.0223(8) Uiso 1.000000 R .
C1 C 1.1942(3) 0.79219(19) 1.11029(15) 0.0169(6) Uani 1.000000 . .
C5 C 1.4162(4) 0.7309(2) 1.13868(17) 0.0230(7) Uani 1.000000 . .
H5 H 1.4774(4) 0.6864(2) 1.12997(17) 0.0276(8) Uiso 1.000000 R .
C7 C 1.2563(4) 0.6483(2) 1.03331(18) 0.0271(8) Uani 1.000000 . .
H7a H 1.3211(19) 0.6064(6) 1.0379(7) 0.0407(11) Uiso 1.000000 GR .
H7b H 1.1534(8) 0.6286(9) 1.0318(8) 0.0407(11) Uiso 1.000000 GR .
H7c H 1.275(3) 0.6611(4) 0.9909(2) 0.0407(11) Uiso 1.000000 GR .
C8 C 0.6559(4) 0.59455(19) 0.86982(15) 0.0200(7) Uani 1.000000 . .
C9 C 0.7093(4) 0.5155(2) 0.84117(17) 0.0283(8) Uani 1.000000 . .
C10 C 0.6083(5) 0.4537(2) 0.79526(18) 0.0358(10) Uani 1.000000 . .
H10 H 0.6408(5) 0.4008(2) 0.77619(18) 0.0430(11) Uiso 1.000000 R .
C11 C 0.4648(5) 0.4695(2) 0.77816(18) 0.0357(9) Uani 1.000000 . .
H11 H 0.4023(5) 0.4278(2) 0.74729(18) 0.0429(11) Uiso 1.000000 R .
C12 C 0.4133(4) 0.5463(2) 0.80632(17) 0.0304(8) Uani 1.000000 . .
H12 H 0.3156(4) 0.5570(2) 0.79510(17) 0.0365(10) Uiso 1.000000 R .
C13 C 0.5078(4) 0.6085(2) 0.85186(16) 0.0228(7) Uani 1.000000 . .
H13 H 0.4721(4) 0.6607(2) 0.87094(16) 0.0274(8) Uiso 1.000000 R .
C14 C 0.8652(5) 0.4973(2) 0.8585(2) 0.0387(10) Uani 1.000000 . .
H14a H 0.9350(5) 0.5365(11) 0.8491(14) 0.0581(14) Uiso 1.000000 GR .
H14b H 0.8762(10) 0.5011(17) 0.9072(4) 0.0581(14) Uiso 1.000000 GR .
H14c H 0.8850(11) 0.4425(7) 0.8305(11) 0.0581(14) Uiso 1.000000 GR .
C17 C 0.9045(4) 0.6948(2) 1.12899(16) 0.0207(7) Uani 1.000000 . .
H17 H 0.9702(4) 0.7271(2) 1.16524(16) 0.0249(8) Uiso 1.000000 R .
C16 C 0.8984(3) 0.71048(19) 1.06430(15) 0.0170(6) Uani 1.000000 . .
C15 C 0.7961(3) 0.66311(19) 1.00965(15) 0.0156(6) Uani 1.000000 . .
C18 C 0.8142(4) 0.6320(2) 1.13975(17) 0.0238(7) Uani 1.000000 . .
H18 H 0.8188(4) 0.6225(2) 1.18302(17) 0.0285(9) Uiso 1.000000 R .
C19 C 0.7171(4) 0.5834(2) 1.08564(16) 0.0218(7) Uani 1.000000 . .
H19 H 0.6584(4) 0.5401(2) 1.09197(16) 0.0261(8) Uiso 1.000000 R .
C20 C 0.7077(4) 0.5998(2) 1.02194(16) 0.0197(7) Uani 1.000000 . .
H20 H 0.6405(4) 0.5675(2) 0.98636(16) 0.0236(8) Uiso 1.000000 R .
C22 C 0.5836(3) 0.7946(2) 0.99500(16) 0.0198(7) Uani 1.000000 . .
H22 H 0.5922(3) 0.7693(2) 1.02997(16) 0.0237(8) Uiso 1.000000 R .
C23 C 0.4896(4) 0.8591(2) 1.00290(17) 0.0262(7) Uani 1.000000 . .
H23 H 0.4369(4) 0.8776(2) 1.04310(17) 0.0314(9) Uiso 1.000000 R .
C21 C 0.6656(3) 0.76681(18) 0.93591(15) 0.0159(6) Uani 1.000000 . .
C25 C 0.5543(4) 0.8682(2) 0.89102(18) 0.0246(7) Uani 1.000000 . .
H25 H 0.5432(4) 0.8932(2) 0.85599(18) 0.0296(9) Uiso 1.000000 R .
C26 C 0.6507(3) 0.8039(2) 0.88221(16) 0.0198(7) Uani 1.000000 . .
C27 C 0.7278(4) 0.7724(2) 0.81474(18) 0.0297(8) Uani 1.000000 . .
H27a H 0.6798(18) 0.7203(8) 0.7871(6) 0.0445(12) Uiso 1.000000 GR .
H27b H 0.721(3) 0.8115(8) 0.7891(6) 0.0445(12) Uiso 1.000000 GR .
H27c H 0.8314(8) 0.7652(15) 0.82501(18) 0.0445(12) Uiso 1.000000 GR .
C24 C 0.4750(4) 0.8957(2) 0.95033(18) 0.0272(8) Uani 1.000000 . .
H24 H 0.4119(4) 0.9389(2) 0.95496(18) 0.0326(9) Uiso 1.000000 R .
C29 C 1.0045(4) 0.9648(2) 1.08843(15) 0.0206(7) Uani 1.000000 . .
C28 C 0.9422(3) 0.88935(19) 1.09366(15) 0.0182(6) Uani 1.000000 . .
C30 C 0.9288(4) 1.0361(2) 1.11833(16) 0.0242(7) Uani 1.000000 . .
H30 H 0.9680(4) 1.0865(2) 1.11541(16) 0.0291(9) Uiso 1.000000 R .
C33 C 0.8115(4) 0.8890(2) 1.12923(16) 0.0230(7) Uani 1.000000 . .
H33 H 0.7724(4) 0.8394(2) 1.13379(16) 0.0277(8) Uiso 1.000000 R .
C34 C 1.1492(4) 0.9721(2) 1.05515(17) 0.0242(7) Uani 1.000000 . .
H34a H 1.1540(12) 1.0224(7) 1.0428(11) 0.0363(11) Uiso 1.000000 GR .
H34b H 1.2321(4) 0.9729(14) 1.0876(5) 0.0363(11) Uiso 1.000000 GR .
H34c H 1.1541(12) 0.9258(7) 1.0137(7) 0.0363(11) Uiso 1.000000 GR .
C31 C 0.7981(4) 1.0344(2) 1.15201(17) 0.0277(8) Uani 1.000000 . .
H31 H 0.7500(4) 1.0830(2) 1.17077(17) 0.0332(9) Uiso 1.000000 R .
C32 C 0.7385(4) 0.9609(2) 1.15793(17) 0.0288(8) Uani 1.000000 . .
H32 H 0.6506(4) 0.9595(2) 1.18083(17) 0.0345(9) Uiso 1.000000 R .
C35 C 0.4241(3) 0.73989(19) 0.57712(15) 0.0166(6) Uani 1.000000 . .
C39 C 0.2379(3) 0.6250(2) 0.54401(17) 0.0197(7) Uani 1.000000 . .
H39 H 0.1724(3) 0.5885(2) 0.51020(17) 0.0236(8) Uiso 1.000000 R .
C38 C 0.2480(4) 0.6189(2) 0.61122(18) 0.0250(7) Uani 1.000000 . .
H38 H 0.1902(4) 0.5782(2) 0.62214(18) 0.0300(9) Uiso 1.000000 R .
C40 C 0.3242(3) 0.68493(19) 0.52599(15) 0.0161(6) Uani 1.000000 . .
C37 C 0.3440(4) 0.6734(2) 0.66213(17) 0.0244(7) Uani 1.000000 . .
H37 H 0.3500(4) 0.6701(2) 0.70756(17) 0.0293(9) Uiso 1.000000 R .
C36 C 0.4309(4) 0.7326(2) 0.64500(16) 0.0224(7) Uani 1.000000 . .
H36 H 0.4958(4) 0.7688(2) 0.67939(16) 0.0269(8) Uiso 1.000000 R .
C46 C 0.2786(4) 0.5167(2) 0.36962(17) 0.0235(7) Uani 1.000000 . .
C41 C 0.2043(4) 0.59104(19) 0.38551(15) 0.0178(6) Uani 1.000000 . .
C43 C -0.0173(4) 0.5192(2) 0.31619(18) 0.0311(8) Uani 1.000000 . .
H43 H -0.1155(4) 0.5197(2) 0.29873(18) 0.0374(10) Uiso 1.000000 R .
C42 C 0.0564(4) 0.5919(2) 0.35982(16) 0.0221(7) Uani 1.000000 . .
H42 H 0.0072(4) 0.6409(2) 0.37179(16) 0.0266(8) Uiso 1.000000 R .
C44 C 0.0563(5) 0.4465(2) 0.29906(18) 0.0341(9) Uani 1.000000 . .
H44 H 0.0086(5) 0.3983(2) 0.26894(18) 0.0409(11) Uiso 1.000000 R .
C47 C 0.4359(4) 0.5109(2) 0.3974(2) 0.0306(8) Uani 1.000000 . .
H47a H 0.5055(5) 0.5404(13) 0.3772(10) 0.0460(12) Uiso 1.000000 GR .
H47b H 0.4431(9) 0.5348(14) 0.4474(2) 0.0460(12) Uiso 1.000000 GR .
H47c H 0.4595(11) 0.4539(2) 0.3853(12) 0.0460(12) Uiso 1.000000 GR .
C45 C 0.2003(4) 0.4454(2) 0.32654(18) 0.0309(8) Uani 1.000000 . .
H45 H 0.2466(4) 0.3955(2) 0.31599(18) 0.0371(10) Uiso 1.000000 R .
C49 C 0.8062(4) 0.7533(2) 0.59974(16) 0.0201(7) Uani 1.000000 . .
C54 C 0.7723(4) 0.6773(2) 0.53748(18) 0.0288(8) Uani 1.000000 . .
H54a H 0.8499(15) 0.6394(7) 0.5354(8) 0.0431(12) Uiso 1.000000 GR .
H54b H 0.6775(13) 0.6513(9) 0.5420(7) 0.0431(12) Uiso 1.000000 GR .
H54c H 0.768(3) 0.6929(3) 0.4953(2) 0.0431(12) Uiso 1.000000 GR .
C53 C 0.7571(4) 0.8906(2) 0.67184(15) 0.0202(7) Uani 1.000000 . .
H53 H 0.6960(4) 0.9351(2) 0.68251(15) 0.0242(8) Uiso 1.000000 R .
C48 C 0.7145(3) 0.82080(19) 0.61493(15) 0.0173(6) Uani 1.000000 . .
C51 C 0.9774(4) 0.8280(2) 0.69861(16) 0.0245(7) Uani 1.000000 . .
H51 H 1.0649(4) 0.8299(2) 0.72615(16) 0.0294(9) Uiso 1.000000 R .
C50 C 0.9352(4) 0.7582(2) 0.64328(17) 0.0230(7) Uani 1.000000 . .
H50 H 0.9945(4) 0.7129(2) 0.63472(17) 0.0276(8) Uiso 1.000000 R .
C52 C 0.8886(4) 0.8949(2) 0.71274(16) 0.0231(7) Uani 1.000000 . .
H52 H 0.9167(4) 0.9426(2) 0.74944(16) 0.0277(8) Uiso 1.000000 R .
C56 C 0.1393(3) 0.79323(19) 0.37802(15) 0.0166(6) Uani 1.000000 . .
C60 C 0.1060(3) 0.80646(19) 0.50001(16) 0.0181(6) Uani 1.000000 . .
H60 H 0.1262(3) 0.78907(19) 0.53899(16) 0.0217(8) Uiso 1.000000 R .
C58 C -0.0209(3) 0.89478(19) 0.44656(17) 0.0209(7) Uani 1.000000 . .
H58 H -0.0848(3) 0.93731(19) 0.44937(17) 0.0250(8) Uiso 1.000000 R .
C61 C 0.1969(4) 0.7515(2) 0.30744(16) 0.0230(7) Uani 1.000000 . .
H61a H 0.3038(5) 0.7487(13) 0.3121(3) 0.0345(10) Uiso 1.000000 GR .
H61b H 0.1507(19) 0.6966(5) 0.2890(5) 0.0345(10) Uiso 1.000000 GR .
H61c H 0.173(2) 0.7826(8) 0.2761(4) 0.0345(10) Uiso 1.000000 GR .
C59 C 0.0105(4) 0.8694(2) 0.50481(17) 0.0219(7) Uani 1.000000 . .
H59 H -0.0324(4) 0.8946(2) 0.54680(17) 0.0262(8) Uiso 1.000000 R .
C55 C 0.1730(3) 0.76840(18) 0.43768(15) 0.0144(6) Uani 1.000000 . .
C57 C 0.0425(3) 0.85697(19) 0.38461(16) 0.0194(7) Uani 1.000000 . .
H57 H 0.0200(3) 0.87445(19) 0.34588(16) 0.0233(8) Uiso 1.000000 R .
C64 C 0.4633(4) 0.91516(19) 0.59919(15) 0.0192(7) Uani 1.000000 . .
C67 C 0.4571(4) 1.0623(2) 0.61825(17) 0.0265(8) Uani 1.000000 . .
H67 H 0.4990(4) 1.1110(2) 0.61317(17) 0.0318(9) Uiso 1.000000 R .
C63 C 0.5277(4) 0.9885(2) 0.59002(16) 0.0215(7) Uani 1.000000 . .
C65 C 0.3337(4) 0.9192(2) 0.63602(16) 0.0225(7) Uani 1.000000 . .
H65 H 0.2926(4) 0.8715(2) 0.64329(16) 0.0270(8) Uiso 1.000000 R .
C66 C 0.2649(4) 0.9931(2) 0.66202(17) 0.0280(8) Uani 1.000000 . .
H66 H 0.1768(4) 0.9944(2) 0.68521(17) 0.0337(9) Uiso 1.000000 R .
C62 C 0.6701(4) 0.9891(2) 0.55312(17) 0.0250(7) Uani 1.000000 . .
H62a H 0.6750(13) 1.0359(8) 0.5358(11) 0.0375(11) Uiso 1.000000 GR .
H62b H 0.7549(4) 0.9928(14) 0.5853(4) 0.0375(11) Uiso 1.000000 GR .
H62c H 0.6714(12) 0.9391(7) 0.5147(7) 0.0375(11) Uiso 1.000000 GR .
C68 C 0.3272(4) 1.0648(2) 0.65344(18) 0.0299(8) Uani 1.000000 . .
H68 H 0.2820(4) 1.1145(2) 0.67127(18) 0.0359(10) Uiso 1.000000 R .
Au1bb Au 1.0002(3) 0.70927(14) 0.88702(11) 0.01583(4) Uani 0.0492(3) . 4
Au1aa Au 0.6010(3) 0.76570(19) 0.44223(15) 0.01484(4) Uani 0.0369(3) . 2


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
Au1a P1a 2.2360(8) . ?
Au1a Cl1a 2.2949(8) . ?
Au1b P1b 2.2435(8) . ?
Au1b P2b 2.8985(8) . ?
Au1b Cl1b 2.3155(8) . ?
P1a C40 1.839(3) . ?
P1a C41 1.828(3) . ?
P1a C55 1.821(3) . ?
P1a Au1aa 2.882(3) . ?
Cl1a Au1aa 2.441(3) . ?
P1b C1 1.829(3) . ?
P1b C16 1.834(3) . ?
P1b C28 1.831(3) . ?
P2b C8 1.838(3) . ?
P2b C15 1.845(3) . ?
P2b C21 1.828(3) . ?
P2b Au1bb 2.169(2) . ?
Cl1b Au1bb 2.084(2) . ?
P2a C35 1.846(3) . ?
P2a C48 1.839(3) . ?
P2a C64 1.837(3) . ?
P2a Au1aa 2.268(3) . ?
C6 C1 1.407(4) . ?
C6 C5 1.392(5) . ?
C6 C7 1.509(5) . ?
C4 C3 1.380(5) . ?
C4 C5 1.384(5) . ?
C3 C2 1.386(4) . ?
C2 C1 1.406(4) . ?
C8 C9 1.405(5) . ?
C8 C13 1.403(5) . ?
C9 C10 1.421(5) . ?
C9 C14 1.487(6) . ?
C10 C11 1.370(6) . ?
C11 C12 1.365(6) . ?
C12 C13 1.389(5) . ?
C17 C16 1.402(4) . ?
C17 C18 1.386(5) . ?
C16 C15 1.412(4) . ?
C15 C20 1.397(4) . ?
C18 C19 1.386(5) . ?
C19 C20 1.389(4) . ?
C22 C23 1.385(5) . ?
C22 C21 1.391(4) . ?
C23 C24 1.384(5) . ?
C21 C26 1.409(4) . ?
C25 C26 1.395(5) . ?
C25 C24 1.380(5) . ?
C26 C27 1.507(5) . ?
C29 C28 1.412(5) . ?
C29 C30 1.398(5) . ?
C29 C34 1.499(5) . ?
C28 C33 1.397(5) . ?
C30 C31 1.379(5) . ?
C33 C32 1.389(5) . ?
C31 C32 1.378(5) . ?
C35 C40 1.408(4) . ?
C35 C36 1.404(4) . ?
C39 C38 1.384(4) . ?
C39 C40 1.394(4) . ?
C38 C37 1.384(5) . ?
C37 C36 1.380(5) . ?
C46 C41 1.409(4) . ?
C46 C47 1.505(5) . ?
C46 C45 1.393(5) . ?
C41 C42 1.398(5) . ?
C43 C42 1.395(5) . ?
C43 C44 1.383(6) . ?
C44 C45 1.378(6) . ?
C49 C54 1.508(5) . ?
C49 C48 1.404(4) . ?
C49 C50 1.397(5) . ?
C53 C48 1.398(4) . ?
C53 C52 1.387(4) . ?
C51 C50 1.381(5) . ?
C51 C52 1.381(5) . ?
C56 C61 1.504(4) . ?
C56 C55 1.410(4) . ?
C56 C57 1.394(4) . ?
C60 C59 1.381(4) . ?
C60 C55 1.397(4) . ?
C58 C59 1.385(5) . ?
C58 C57 1.374(5) . ?
C64 C63 1.418(5) . ?
C64 C65 1.394(5) . ?
C67 C63 1.399(5) . ?
C67 C68 1.381(5) . ?
C63 C62 1.502(5) . ?
C65 C66 1.388(5) . ?
C66 C68 1.379(5) . ?

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
Cl1a Au1a P1a 173.70(3) . . ?
P2b Au1b P1b 80.33(2) . . ?
Cl1b Au1b P1b 171.62(3) . . ?
Cl1b Au1b P2b 107.53(2) . . ?
C41 P1a C40 105.20(14) . . ?
C55 P1a C40 105.24(13) . . ?
C55 P1a C41 105.65(14) . . ?
C16 P1b C1 104.95(14) . . ?
C28 P1b C1 105.53(14) . . ?
C28 P1b C16 105.78(14) . . ?
C15 P2b C8 103.52(14) . . ?
C21 P2b C8 100.56(14) . . ?
C21 P2b C15 103.05(13) . . ?
C48 P2a C35 100.85(14) . . ?
C64 P2a C35 102.92(14) . . ?
C64 P2a C48 102.83(14) . . ?
C5 C6 C1 118.2(3) . . ?
C7 C6 C1 123.1(3) . . ?
C7 C6 C5 118.6(3) . . ?
C5 C4 C3 120.0(3) . . ?
C2 C3 C4 119.5(3) . . ?
C1 C2 C3 121.0(3) . . ?
C6 C1 P1b 121.0(2) . . ?
C2 C1 P1b 119.6(2) . . ?
C2 C1 C6 119.3(3) . . ?
C4 C5 C6 121.9(3) . . ?
C9 C8 P2b 119.5(3) . . ?
C13 C8 P2b 121.2(2) . . ?
C13 C8 C9 119.0(3) . . ?
C10 C9 C8 117.4(3) . . ?
C14 C9 C8 121.2(3) . . ?
C14 C9 C10 121.4(3) . . ?
C11 C10 C9 122.3(3) . . ?
C12 C11 C10 120.1(3) . . ?
C13 C12 C11 119.5(4) . . ?
C12 C13 C8 121.7(3) . . ?
C18 C17 C16 121.0(3) . . ?
C17 C16 P1b 118.1(2) . . ?
C15 C16 P1b 122.1(2) . . ?
C15 C16 C17 119.7(3) . . ?
C16 C15 P2b 121.6(2) . . ?
C20 C15 P2b 120.5(2) . . ?
C20 C15 C16 117.8(3) . . ?
C19 C18 C17 119.6(3) . . ?
C20 C19 C18 119.8(3) . . ?
C19 C20 C15 122.0(3) . . ?
C21 C22 C23 121.4(3) . . ?
C24 C23 C22 119.3(3) . . ?
C22 C21 P2b 122.2(2) . . ?
C26 C21 P2b 118.3(2) . . ?
C26 C21 C22 119.4(3) . . ?
C24 C25 C26 121.8(3) . . ?
C25 C26 C21 118.1(3) . . ?
C27 C26 C21 121.8(3) . . ?
C27 C26 C25 119.9(3) . . ?
C25 C24 C23 120.0(3) . . ?
C30 C29 C28 117.6(3) . . ?
C34 C29 C28 123.3(3) . . ?
C34 C29 C30 119.1(3) . . ?
C29 C28 P1b 121.2(2) . . ?
C33 C28 P1b 119.3(2) . . ?
C33 C28 C29 119.5(3) . . ?
C31 C30 C29 122.2(3) . . ?
C32 C33 C28 121.5(3) . . ?
C32 C31 C30 120.2(3) . . ?
C31 C32 C33 119.0(3) . . ?
C40 C35 P2a 121.8(2) . . ?
C36 C35 P2a 120.0(2) . . ?
C36 C35 C40 118.1(3) . . ?
C40 C39 C38 121.3(3) . . ?
C37 C38 C39 119.9(3) . . ?
C35 C40 P1a 122.2(2) . . ?
C39 C40 P1a 118.5(2) . . ?
C39 C40 C35 119.3(3) . . ?
C36 C37 C38 119.5(3) . . ?
C37 C36 C35 121.9(3) . . ?
C47 C46 C41 123.3(3) . . ?
C45 C46 C41 117.5(3) . . ?
C45 C46 C47 119.1(3) . . ?
C46 C41 P1a 120.3(2) . . ?
C42 C41 P1a 119.0(2) . . ?
C42 C41 C46 120.6(3) . . ?
C44 C43 C42 119.6(3) . . ?
C43 C42 C41 120.0(3) . . ?
C45 C44 C43 120.1(3) . . ?
C44 C45 C46 122.1(3) . . ?
C48 C49 C54 122.4(3) . . ?
C50 C49 C54 119.3(3) . . ?
C50 C49 C48 118.3(3) . . ?
C52 C53 C48 121.5(3) . . ?
C49 C48 P2a 119.1(2) . . ?
C53 C48 P2a 121.8(2) . . ?
C53 C48 C49 119.0(3) . . ?
C52 C51 C50 119.5(3) . . ?
C51 C50 C49 122.1(3) . . ?
C51 C52 C53 119.6(3) . . ?
C55 C56 C61 123.1(3) . . ?
C57 C56 C61 118.9(3) . . ?
C57 C56 C55 117.9(3) . . ?
C55 C60 C59 121.2(3) . . ?
C57 C58 C59 119.9(3) . . ?
C58 C59 C60 119.5(3) . . ?
C56 C55 P1a 121.3(2) . . ?
C60 C55 P1a 119.3(2) . . ?
C60 C55 C56 119.4(3) . . ?
C58 C57 C56 122.1(3) . . ?
C63 C64 P2a 117.7(2) . . ?
C65 C64 P2a 123.0(3) . . ?
C65 C64 C63 119.1(3) . . ?
C68 C67 C63 121.9(3) . . ?
C67 C63 C64 118.2(3) . . ?
C62 C63 C64 121.9(3) . . ?
C62 C63 C67 120.0(3) . . ?
C66 C65 C64 121.2(3) . . ?
C68 C66 C65 120.0(3) . . ?
C66 C68 C67 119.7(3) . . ?
Cl1b Au1bb P2b 165.58(12) . . ?
Cl1a Au1aa P1a 116.14(11) . . ?
P2a Au1aa P1a 80.53(9) . . ?
P2a Au1aa Cl1a 161.70(15) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
