# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_sid_1
_database_code_depnum_ccdc_archive 'CCDC 1027244'
_audit_update_record             
;
2014-10-01 deposited with the CCDC.
2016-08-16 downloaded from the CCDC.
;
_audit_creation_date             2014-02-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C28 H30 Au2 Cl2 N4 P2, C3 H6 O'
_chemical_formula_sum            'C31 H36 Au2 Cl2 N4 O P2'
_chemical_formula_weight         1007.41
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   8.8698(2)
_cell_length_b                   10.6900(3)
_cell_length_c                   17.5273(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.988(3)
_cell_angle_gamma                90
_cell_volume                     1649.56(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5776
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.5170
_cell_measurement_theta_min      3.0350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.174
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'translucent colorless'
_exptl_crystal_density_diffrn    2.028
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13247
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         2.997
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0794709000
_diffrn_orient_matrix_UB_12      -0.0101716000
_diffrn_orient_matrix_UB_13      -0.0074117000
_diffrn_orient_matrix_UB_21      -0.0126935000
_diffrn_orient_matrix_UB_22      0.0652114000
_diffrn_orient_matrix_UB_23      0.0026154000
_diffrn_orient_matrix_UB_31      0.0038200000
_diffrn_orient_matrix_UB_32      0.0061737000
_diffrn_orient_matrix_UB_33      -0.0400499000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3217
_reflns_number_total             3693
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         3693
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0262
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0144P)²+1.5866P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0472
_refine_ls_wR_factor_ref         0.0494
_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. Uiso/Uaniso restraints and constraints
Uanis(C5A) = Uanis(C5) = Uanis(C4A) = Uanis(C4) = Uanis(C3A) = Uanis(C3) =
Uanis(C2A) = Uanis(C2)
Uanis(N2) = Uanis(N2A)
3. Others
 Sof(N2A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=
 Sof(H5A)=1-FVAR(1)
 Sof(N2)=Sof(C4)=Sof(H4)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C5)=Sof(H5)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C1(H1A,H1B)
4.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C13(H13), C9(H9), C12(H12), C4(H4), C2(H2), C3(H3), C5(H5),
 C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A)
4.c Fitted hexagon refined as free rotating group:
 N2A(C2A,C3A,C4A,C5A,C6)
4.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C14(H14A,H14B,H14C)
;
_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 0.28551(2) 0.83803(2) 0.32290(2) 0.01664(5) Uani 1 1 d . . . . .
P1 P 0.23264(11) 1.04019(10) 0.30501(6) 0.0137(2) Uani 1 1 d . . . . .
Cl1 Cl 0.34235(13) 0.63336(10) 0.35213(7) 0.0322(3) Uani 1 1 d . . . . .
N1 N 0.0703(3) 1.0339(3) 0.15908(17) 0.0138(7) Uani 1 1 d . . . . .
C8 C 0.1004(4) 0.9266(4) 0.1167(2) 0.0138(8) Uani 1 1 d . . . . .
C7 C -0.0738(4) 1.0981(4) 0.1442(2) 0.0148(8) Uani 1 1 d . . . . .
H7A H -0.1063 1.0943 0.0894 0.018 Uiso 1 1 calc R . . . .
H7B H -0.0571 1.1856 0.1574 0.018 Uiso 1 1 calc R . . . .
C10 C 0.0174(4) 0.7670(4) 0.0224(2) 0.0178(9) Uani 1 1 d . . . . .
H10 H -0.0600 0.7325 -0.0117 0.021 Uiso 1 1 calc R . . . .
C16 C 0.0674(5) 0.4565(4) 0.6896(2) 0.0305(11) Uani 1 1 d . . . . .
H16A H 0.1522 0.4086 0.7131 0.046 Uiso 1 1 calc GR . . . .
H16B H 0.1011 0.5132 0.6528 0.046 Uiso 1 1 calc GR . . . .
H16C H -0.0078 0.4011 0.6643 0.046 Uiso 1 1 calc GR . . . .
N2 N 0.4577(9) 1.0846(8) 0.4149(4) 0.0223(13) Uani 0.582(10) 1 d . . P A 1
C14 C 0.1916(5) 0.5975(4) -0.0169(3) 0.0262(10) Uani 1 1 d . . . . .
H14A H 0.1381 0.5267 0.0001 0.039 Uiso 1 1 calc GR . . . .
H14B H 0.2987 0.5804 -0.0105 0.039 Uiso 1 1 calc GR . . . .
H14C H 0.1580 0.6133 -0.0702 0.039 Uiso 1 1 calc GR . . . .
C15 C 0.0000 0.5291(6) 0.7500 0.0207(13) Uani 1 2 d S T P . .
C1 C 0.1933(4) 1.0991(4) 0.2054(2) 0.0152(8) Uani 1 1 d . . . . .
H1A H 0.1681 1.1873 0.2070 0.018 Uiso 1 1 calc R . . . .
H1B H 0.2849 1.0915 0.1806 0.018 Uiso 1 1 calc R . . . .
C13 C 0.2438(4) 0.8700(4) 0.1247(2) 0.0174(9) Uani 1 1 d . . . . .
H13 H 0.3214 0.9029 0.1593 0.021 Uiso 1 1 calc R . . . .
C11 C 0.1604(5) 0.7109(4) 0.0301(2) 0.0163(8) Uani 1 1 d . . . . .
C9 C -0.0132(4) 0.8730(4) 0.0640(2) 0.0153(8) Uani 1 1 d . . . . .
H9 H -0.1096 0.9085 0.0568 0.018 Uiso 1 1 calc R . . . .
C12 C 0.2713(4) 0.7656(4) 0.0819(2) 0.0171(9) Uani 1 1 d . . . . .
H12 H 0.3682 0.7308 0.0882 0.021 Uiso 1 1 calc R . . . .
O1 O 0.0000 0.6409(4) 0.7500 0.0579(18) Uani 1 2 d S T P . .
C4 C 0.5127(9) 1.3328(7) 0.3749(6) 0.0199(7) Uani 0.582(10) 1 d . . P A 1
H4 H 0.5327 1.4144 0.3607 0.024 Uiso 0.582(10) 1 calc R . P A 1
C2 C 0.5594(9) 1.1619(9) 0.4588(4) 0.0199(7) Uani 0.582(10) 1 d . . P A 1
H2 H 0.6103 1.1299 0.5041 0.024 Uiso 0.582(10) 1 calc R . P A 1
C3 C 0.5897(9) 1.2836(9) 0.4393(5) 0.0199(7) Uani 0.582(10) 1 d . . P A 1
H3 H 0.6616 1.3309 0.4699 0.024 Uiso 0.582(10) 1 calc R . P A 1
C5 C 0.4031(9) 1.2624(7) 0.3292(5) 0.0199(7) Uani 0.582(10) 1 d . . P A 1
H5 H 0.3475 1.2968 0.2858 0.024 Uiso 0.582(10) 1 calc R . P A 1
N2A N 0.4730(7) 1.1178(7) 0.4183(3) 0.0223(13) Uani 0.418(10) 1 d . . P A 2
C2A C 0.5749(8) 1.2077(10) 0.4503(4) 0.0199(7) Uani 0.418(10) 1 d G . P A 2
H2A H 0.6366 1.1911 0.4959 0.024 Uiso 0.418(10) 1 calc R . P A 2
C3A C 0.5846(8) 1.3226(8) 0.4140(6) 0.0199(7) Uani 0.418(10) 1 d G . P A 2
H3A H 0.6528 1.3827 0.4353 0.024 Uiso 0.418(10) 1 calc R . P A 2
C4A C 0.4923(10) 1.3474(5) 0.3457(7) 0.0199(7) Uani 0.418(10) 1 d G . P A 2
H4A H 0.4988 1.4243 0.3215 0.024 Uiso 0.418(10) 1 calc R . P A 2
C5A C 0.3904(8) 1.2575(5) 0.3138(4) 0.0199(7) Uani 0.418(10) 1 d G . P A 2
H5A H 0.3287 1.2741 0.2682 0.024 Uiso 0.418(10) 1 calc R . P A 2
C6 C 0.3808(4) 1.1426(3) 0.3501(2) 0.0163(8) Uani 1 1 d G . . . .


_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 2.2254(10) . ?
Au1 Cl1 2.2893(11) . ?
P1 C7 1.862(4) 2 ?
P1 C1 1.849(4) . ?
P1 C6 1.816(4) . ?
N1 C8 1.410(5) . ?
N1 C7 1.446(5) . ?
N1 C1 1.456(5) . ?
C8 C13 1.400(5) . ?
C8 C9 1.404(5) . ?
C7 P1 1.862(4) 2 ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C10 H10 0.9300 . ?
C10 C11 1.395(5) . ?
C10 C9 1.391(5) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 C15 1.494(5) . ?
N2 C2 1.386(9) . ?
N2 C6 1.397(9) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 C11 1.510(5) . ?
C15 C16 1.494(5) 2_556 ?
C15 O1 1.195(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C13 H13 0.9300 . ?
C13 C12 1.383(5) . ?
C11 C12 1.385(5) . ?
C9 H9 0.9300 . ?
C12 H12 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.353(10) . ?
C4 C5 1.401(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.380(10) . ?
C3 H3 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.353(9) . ?
N2A C2A 1.3900 . ?
N2A C6 1.3900 . ?
C2A H2A 0.9300 . ?
C2A C3A 1.3900 . ?
C3A H3A 0.9300 . ?
C3A C4A 1.3900 . ?
C4A H4A 0.9300 . ?
C4A C5A 1.3900 . ?
C5A H5A 0.9300 . ?
C5A C6 1.3900 . ?

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 Cl1 175.20(4) . . ?
C7 P1 Au1 114.48(13) 2 . ?
C1 P1 Au1 118.45(13) . . ?
C1 P1 C7 105.75(18) . 2 ?
C6 P1 Au1 113.29(14) . . ?
C6 P1 C7 98.09(17) . 2 ?
C6 P1 C1 104.40(18) . . ?
C8 N1 C7 120.7(3) . . ?
C8 N1 C1 120.4(3) . . ?
C7 N1 C1 117.3(3) . . ?
C13 C8 N1 121.8(4) . . ?
C13 C8 C9 117.4(4) . . ?
C9 C8 N1 120.8(3) . . ?
P1 C7 H7A 108.0 2 . ?
P1 C7 H7B 108.0 2 . ?
N1 C7 P1 117.3(3) . 2 ?
N1 C7 H7A 108.0 . . ?
N1 C7 H7B 108.0 . . ?
H7A C7 H7B 107.2 . . ?
C11 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C9 C10 C11 122.2(4) . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
C2 N2 C6 114.0(7) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
C16 C15 C16 117.4(5) . 2_556 ?
O1 C15 C16 121.3(3) . 2_556 ?
O1 C15 C16 121.3(3) . . ?
P1 C1 H1A 108.8 . . ?
P1 C1 H1B 108.8 . . ?
N1 C1 P1 113.9(3) . . ?
N1 C1 H1A 108.8 . . ?
N1 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C8 C13 H13 119.6 . . ?
C12 C13 C8 120.8(4) . . ?
C12 C13 H13 119.6 . . ?
C10 C11 C14 121.2(4) . . ?
C12 C11 C10 116.5(4) . . ?
C12 C11 C14 122.3(4) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(4) . . ?
C10 C9 H9 119.8 . . ?
C13 C12 C11 122.6(4) . . ?
C13 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.9(7) . . ?
C5 C4 H4 119.6 . . ?
N2 C2 H2 118.0 . . ?
C3 C2 N2 123.9(7) . . ?
C3 C2 H2 118.0 . . ?
C4 C3 C2 118.6(7) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C4 C5 H5 121.1 . . ?
C6 C5 C4 117.9(7) . . ?
C6 C5 H5 121.1 . . ?
C2A N2A C6 120.0 . . ?
N2A C2A H2A 120.0 . . ?
N2A C2A C3A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C4A C5A C6 120.0 . . ?
C6 C5A H5A 120.0 . . ?
N2 C6 P1 110.0(4) . . ?
C5 C6 P1 125.1(5) . . ?
C5 C6 N2 124.6(6) . . ?
N2A C6 P1 125.3(3) . . ?
C5A C6 P1 114.5(3) . . ?
C5A C6 N2A 120.0 . . ?

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 N1 56.0(3) . . . . ?
Au1 P1 C6 N2 -29.0(5) . . . . ?
Au1 P1 C6 C5 157.5(5) . . . . ?
Au1 P1 C6 N2A -33.2(4) . . . . ?
Au1 P1 C6 C5A 151.5(3) . . . . ?
N1 C8 C13 C12 -179.2(3) . . . . ?
N1 C8 C9 C10 -180.0(3) . . . . ?
C8 N1 C7 P1 86.2(4) . . . 2 ?
C8 N1 C1 P1 -89.2(4) . . . . ?
C8 C13 C12 C11 -0.8(6) . . . . ?
C7 P1 C1 N1 -73.9(3) 2 . . . ?
C7 P1 C6 N2 92.1(5) 2 . . . ?
C7 P1 C6 C5 -81.4(6) 2 . . . ?
C7 P1 C6 N2A 88.0(4) 2 . . . ?
C7 P1 C6 C5A -87.4(4) 2 . . . ?
C7 N1 C8 C13 173.7(3) . . . . ?
C7 N1 C8 C9 -5.8(5) . . . . ?
C7 N1 C1 P1 104.8(3) . . . . ?
C10 C11 C12 C13 0.4(6) . . . . ?
N2 C2 C3 C4 2.2(11) . . . . ?
C14 C11 C12 C13 179.5(4) . . . . ?
C1 P1 C6 N2 -159.3(4) . . . . ?
C1 P1 C6 C5 27.3(6) . . . . ?
C1 P1 C6 N2A -163.4(4) . . . . ?
C1 P1 C6 C5A 21.2(4) . . . . ?
C1 N1 C8 C13 8.1(5) . . . . ?
C1 N1 C8 C9 -171.4(3) . . . . ?
C1 N1 C7 P1 -107.8(3) . . . 2 ?
C13 C8 C9 C10 0.5(5) . . . . ?
C11 C10 C9 C8 -0.9(6) . . . . ?
C9 C8 C13 C12 0.3(6) . . . . ?
C9 C10 C11 C14 -178.7(4) . . . . ?
C9 C10 C11 C12 0.4(6) . . . . ?
C4 C5 C6 P1 173.6(4) . . . . ?
C4 C5 C6 N2 1.0(10) . . . . ?
C4 C5 C6 N2A 2.8(9) . . . . ?
C4 C5 C6 C5A -158(3) . . . . ?
C2 N2 C6 P1 -171.9(5) . . . . ?
C2 N2 C6 C5 1.6(10) . . . . ?
C2 N2 C6 N2A -4.5(17) . . . . ?
C2 N2 C6 C5A 7.4(12) . . . . ?
C3 C4 C5 C6 -2.2(10) . . . . ?
C5 C4 C3 C2 0.7(10) . . . . ?
N2A C2A C3A C4A 0.0 . . . . ?
C2A N2A C6 P1 -175.1(3) . . . . ?
C2A N2A C6 N2 170(2) . . . . ?
C2A N2A C6 C5 -4.3(6) . . . . ?
C2A N2A C6 C5A 0.0 . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A C6 0.0 . . . . ?
C4A C5A C6 P1 175.6(3) . . . . ?
C4A C5A C6 N2 -3.7(9) . . . . ?
C4A C5A C6 C5 21(3) . . . . ?
C4A C5A C6 N2A 0.0 . . . . ?
C6 P1 C1 N1 -176.9(3) . . . . ?
C6 N2 C2 C3 -3.2(10) . . . . ?
C6 N2A C2A C3A 0.0 . . . . ?

####################################################################### 
# 
# 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_sid_2new
_database_code_depnum_ccdc_archive 'CCDC 1027245'
_audit_update_record             
;
2014-10-01 deposited with the CCDC.
2016-08-16 downloaded from the CCDC.
;
_audit_creation_date             2014-10-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C28 H30 Au2 Cl2 N4 P2, 2(C3 H6 O)'
_chemical_formula_sum            'C34 H42 Au2 Cl2 N4 O2 P2'
_chemical_formula_weight         1065.49
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   24.029(4)
_cell_length_b                   16.9105(16)
_cell_length_c                   12.0433(18)
_cell_angle_alpha                90
_cell_angle_beta                 124.55(2)
_cell_angle_gamma                90
_cell_volume                     4030.5(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3680
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.0982
_cell_measurement_theta_min      2.8244
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.516
_exptl_absorpt_correction_T_max  0.559
_exptl_absorpt_correction_T_min  0.331
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10227
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         2.830
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -79.00  -46.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777 -178.0000   90.0000 33

#__ type_ start__ end____ width___ exp.time_
  2 omega  -20.00    7.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777  -99.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
  3 omega   40.00   84.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8152  178.0000   30.0000 44

#__ type_ start__ end____ width___ exp.time_
  4 omega  -50.00   49.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8152  -19.0000  -30.0000 99

#__ type_ start__ end____ width___ exp.time_
  5 omega  -31.00   39.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8152  -57.0000 -120.0000 70
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0253156000
_diffrn_orient_matrix_UB_12      -0.0297277000
_diffrn_orient_matrix_UB_13      -0.0268269000
_diffrn_orient_matrix_UB_21      -0.0001019000
_diffrn_orient_matrix_UB_22      0.0016883000
_diffrn_orient_matrix_UB_23      0.0587361000
_diffrn_orient_matrix_UB_31      -0.0253254000
_diffrn_orient_matrix_UB_32      0.0295665000
_diffrn_orient_matrix_UB_33      -0.0304481000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3325
_reflns_number_total             4098
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         3.106
_refine_diff_density_min         -1.412
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4098
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0397P)²+6.0898P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0879
_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. Uiso/Uaniso restraints and constraints
Uanis(C21) = Uanis(C22) = Uanis(C23)
Uanis(C18) = Uanis(C19) = Uanis(C20) = Uanis(O1)
3. Others
 Fixed Sof: H12A(0.5) H12B(0.5) H12C(0.5) H19A(0.5) H19B(0.5) H19C(0.5)
 H20A(0.5) H20B(0.5) H20C(0.5) H17A(0.5) H17B(0.5) H17C(0.5) O2(0.5) C21(0.5)
 C23(0.5) H23A(0.5) H23B(0.5) H23C(0.5) C22(0.5) H22A(0.5) H22B(0.5) H22C(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B)
4.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C9(H9), C15(H15), C4(H4), C5(H5), C7(H7), C10(H10), C6(H6)
4.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C17(H17A,H17B,
 H17C), C23(H23A,H23B,H23C), C22(H22A,H22B,H22C)
;
_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 0.30466(2) 0.17611(2) 0.46086(2) 0.02323(10) Uani 1 1 d . . . . .
P1 P 0.39884(8) 0.13168(10) 0.64477(15) 0.0222(4) Uani 1 1 d . . . . .
Cl1 Cl 0.20792(8) 0.22058(11) 0.26883(17) 0.0387(4) Uani 1 1 d . . . . .
N3 N 0.5167(3) 0.1749(3) 0.8645(5) 0.0273(13) Uani 1 1 d . . . . .
N2 N 0.3518(3) 0.0000 0.7119(6) 0.0188(16) Uani 1 2 d S T P . .
N1 N 0.4268(3) 0.0000 0.5416(6) 0.0226(17) Uani 1 2 d S T P . .
C8 C 0.2819(4) 0.0000 0.6484(8) 0.0186(18) Uani 1 2 d S T P . .
C14 C 0.3866(3) 0.0705(5) 0.3331(6) 0.0296(16) Uani 1 1 d . . . . .
H14 H 0.3917 0.1186 0.3753 0.036 Uiso 1 1 calc R . . . .
C3 C 0.4583(3) 0.2058(4) 0.7603(6) 0.0251(14) Uani 1 1 d . . . . .
C1 C 0.4553(3) 0.0724(4) 0.6189(6) 0.0280(15) Uani 1 1 d . . . . .
H1A H 0.4698 0.1053 0.5739 0.034 Uiso 1 1 calc R . . . .
H1B H 0.4952 0.0587 0.7067 0.034 Uiso 1 1 calc R . . . .
C9 C 0.2460(3) 0.0717(4) 0.6168(6) 0.0271(15) Uani 1 1 d . . . . .
H9 H 0.2686 0.1198 0.6374 0.033 Uiso 1 1 calc R . . . .
C13 C 0.3999(4) 0.0000 0.4025(8) 0.021(2) Uani 1 2 d S T P . .
C2 C 0.3895(3) 0.0731(4) 0.7625(6) 0.0235(14) Uani 1 1 d . . . . .
H2A H 0.4344 0.0607 0.8407 0.028 Uiso 1 1 calc R . . . .
H2B H 0.3678 0.1062 0.7932 0.028 Uiso 1 1 calc R . . . .
C15 C 0.3653(3) 0.0680(5) 0.1977(7) 0.0387(19) Uani 1 1 d . . . . .
H15 H 0.3574 0.1157 0.1526 0.046 Uiso 1 1 calc R . . . .
C4 C 0.4460(3) 0.2858(4) 0.7431(7) 0.0334(16) Uani 1 1 d . . . . .
H4 H 0.4052 0.3050 0.6697 0.040 Uiso 1 1 calc R . . . .
C5 C 0.4957(4) 0.3378(5) 0.8372(8) 0.048(2) Uani 1 1 d . . . . .
H5 H 0.4887 0.3922 0.8294 0.057 Uiso 1 1 calc R . . . .
C7 C 0.5637(3) 0.2258(4) 0.9521(6) 0.0319(16) Uani 1 1 d . . . . .
H7 H 0.6044 0.2055 1.0242 0.038 Uiso 1 1 calc R . . . .
C16 C 0.3555(5) 0.0000 0.1290(9) 0.034(2) Uani 1 2 d S T P . .
C10 C 0.1757(3) 0.0699(5) 0.5539(7) 0.0415(19) Uani 1 1 d . . . . .
H10 H 0.1526 0.1176 0.5340 0.050 Uiso 1 1 calc R . . . .
C6 C 0.5554(4) 0.3057(5) 0.9421(7) 0.0392(19) Uani 1 1 d . . . . .
H6 H 0.5901 0.3384 1.0059 0.047 Uiso 1 1 calc R . . . .
C11 C 0.1395(5) 0.0000 0.5204(10) 0.047(3) Uani 1 2 d S T P . .
C12 C 0.0648(5) 0.0000 0.4488(12) 0.061(4) Uani 1 2 d S T P . .
H12A H 0.0530 0.0245 0.5047 0.092 Uiso 0.5 1 calc GR . . A -1
H12B H 0.0485 -0.0535 0.4295 0.092 Uiso 0.5 1 calc GR . . A -1
H12C H 0.0447 0.0290 0.3660 0.092 Uiso 0.5 1 calc GR . . A -1
C18 C 0.6410(10) 0.5000 1.1154(19) 0.088(2) Uani 1 2 d S T P . .
O1 O 0.5902(6) 0.5000 1.0070(11) 0.088(2) Uani 1 2 d S T P . .
C19 C 0.6388(8) 0.5000 1.2327(16) 0.088(2) Uani 1 2 d S T P . .
H19A H 0.6419 0.5534 1.2629 0.133 Uiso 0.5 1 calc GR . . B -1
H19B H 0.6759 0.4697 1.3032 0.133 Uiso 0.5 1 calc GR . . B -1
H19C H 0.5970 0.4770 1.2099 0.133 Uiso 0.5 1 calc GR . . B -1
C20 C 0.7051(8) 0.5000 1.1340(16) 0.088(2) Uani 1 2 d S T P . .
H20A H 0.7003 0.4792 1.0548 0.133 Uiso 0.5 1 calc GR . . C -1
H20B H 0.7361 0.4677 1.2103 0.133 Uiso 0.5 1 calc GR . . C -1
H20C H 0.7221 0.5531 1.1495 0.133 Uiso 0.5 1 calc GR . . C -1
C17 C 0.3366(6) 0.0000 -0.0122(10) 0.063(4) Uani 1 2 d S T P . .
H17A H 0.2921 0.0219 -0.0710 0.094 Uiso 0.5 1 calc GR . . D -1
H17B H 0.3371 -0.0532 -0.0394 0.094 Uiso 0.5 1 calc GR . . D -1
H17C H 0.3684 0.0314 -0.0173 0.094 Uiso 0.5 1 calc GR . . D -1
O2 O 0.6065(7) 0.4071(8) 0.7491(13) 0.074(4) Uani 0.5 1 d . . . . .
C21 C 0.6259(11) 0.3392(13) 0.756(2) 0.065(3) Uani 0.5 1 d . . . . .
C23 C 0.5927(9) 0.2813(12) 0.668(2) 0.065(3) Uani 0.5 1 d . . . . .
H23A H 0.5839 0.2394 0.7096 0.098 Uiso 0.5 1 calc GR . . . .
H23B H 0.6196 0.2615 0.6379 0.098 Uiso 0.5 1 calc GR . . . .
H23C H 0.5507 0.3013 0.5920 0.098 Uiso 0.5 1 calc GR . . . .
C22 C 0.6871(9) 0.3092(11) 0.858(2) 0.065(3) Uani 0.5 1 d . . . . .
H22A H 0.7206 0.3502 0.8936 0.098 Uiso 0.5 1 calc GR . . . .
H22B H 0.7000 0.2671 0.8236 0.098 Uiso 0.5 1 calc GR . . . .
H22C H 0.6836 0.2892 0.9285 0.098 Uiso 0.5 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.2150(17) . ?
Au1 Cl1 2.2845(18) . ?
P1 C3 1.815(6) . ?
P1 C1 1.850(7) . ?
P1 C2 1.845(6) . ?
N3 C3 1.349(8) . ?
N3 C7 1.333(8) . ?
N2 C8 1.395(10) . ?
N2 C2 1.448(7) 6 ?
N2 C2 1.448(7) . ?
N1 C1 1.452(7) . ?
N1 C1 1.452(7) 6 ?
N1 C13 1.412(10) . ?
C8 C9 1.410(7) 6 ?
C8 C9 1.410(7) . ?
C14 H14 0.9300 . ?
C14 C13 1.386(8) . ?
C14 C15 1.405(8) . ?
C3 C4 1.376(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C9 H9 0.9300 . ?
C9 C10 1.405(9) . ?
C13 C14 1.386(8) 6 ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C15 H15 0.9300 . ?
C15 C16 1.358(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.396(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.376(10) . ?
C7 H7 0.9300 . ?
C7 C6 1.361(10) . ?
C16 C15 1.358(9) 6 ?
C16 C17 1.491(12) . ?
C10 H10 0.9300 . ?
C10 C11 1.385(9) . ?
C6 H6 0.9300 . ?
C11 C10 1.385(9) 6 ?
C11 C12 1.486(13) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C18 O1 1.177(18) . ?
C18 C19 1.44(2) . ?
C18 C20 1.43(2) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
O2 C21 1.22(2) . ?
C21 C23 1.33(3) . ?
C21 C22 1.37(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 Cl1 178.96(6) . . ?
C3 P1 Au1 116.5(2) . . ?
C3 P1 C1 99.8(3) . . ?
C3 P1 C2 99.6(3) . . ?
C1 P1 Au1 116.52(19) . . ?
C2 P1 Au1 116.8(2) . . ?
C2 P1 C1 105.0(3) . . ?
C7 N3 C3 116.9(6) . . ?
C8 N2 C2 120.1(3) . 6 ?
C8 N2 C2 120.1(3) . . ?
C2 N2 C2 117.4(7) . 6 ?
C1 N1 C1 114.8(7) 6 . ?
C13 N1 C1 119.5(4) . . ?
C13 N1 C1 119.5(4) . 6 ?
N2 C8 C9 120.7(4) . 6 ?
N2 C8 C9 120.7(4) . . ?
C9 C8 C9 118.6(8) . 6 ?
C13 C14 H14 120.6 . . ?
C13 C14 C15 118.9(7) . . ?
C15 C14 H14 120.6 . . ?
N3 C3 P1 113.4(5) . . ?
N3 C3 C4 122.9(6) . . ?
C4 C3 P1 123.8(5) . . ?
P1 C1 H1A 108.2 . . ?
P1 C1 H1B 108.2 . . ?
N1 C1 P1 116.2(4) . . ?
N1 C1 H1A 108.2 . . ?
N1 C1 H1B 108.2 . . ?
H1A C1 H1B 107.4 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.5(7) . . ?
C10 C9 H9 120.3 . . ?
C14 C13 N1 120.7(4) 6 . ?
C14 C13 N1 120.7(4) . . ?
C14 C13 C14 118.7(8) . 6 ?
P1 C2 H2A 108.0 . . ?
P1 C2 H2B 108.0 . . ?
N2 C2 P1 117.0(4) . . ?
N2 C2 H2A 108.0 . . ?
N2 C2 H2B 108.0 . . ?
H2A C2 H2B 107.3 . . ?
C14 C15 H15 118.1 . . ?
C16 C15 C14 123.8(8) . . ?
C16 C15 H15 118.1 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.1(6) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 121.2 . . ?
C6 C5 C4 117.6(7) . . ?
C6 C5 H5 121.2 . . ?
N3 C7 H7 118.1 . . ?
N3 C7 C6 123.7(6) . . ?
C6 C7 H7 118.1 . . ?
C15 C16 C15 115.8(9) 6 . ?
C15 C16 C17 122.1(4) 6 . ?
C15 C16 C17 122.1(4) . . ?
C9 C10 H10 118.7 . . ?
C11 C10 C9 122.7(8) . . ?
C11 C10 H10 118.7 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.8(7) . . ?
C7 C6 H6 120.1 . . ?
C10 C11 C10 117.1(9) 6 . ?
C10 C11 C12 121.4(5) . . ?
C10 C11 C12 121.4(5) 6 . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C18 C19 119.7(19) . . ?
O1 C18 C20 121(2) . . ?
C20 C18 C19 118.9(17) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C21 C23 127(2) . . ?
O2 C21 C22 126(2) . . ?
C23 C21 C22 107(2) . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 P1 C3 N3 -175.0(4) . . . . ?
Au1 P1 C3 C4 3.8(6) . . . . ?
Au1 P1 C1 N1 -60.5(5) . . . . ?
Au1 P1 C2 N2 61.7(5) . . . . ?
P1 C3 C4 C5 -179.1(6) . . . . ?
N3 C3 C4 C5 -0.4(10) . . . . ?
N3 C7 C6 C5 0.4(12) . . . . ?
N2 C8 C9 C10 -179.4(7) . . . . ?
C8 N2 C2 P1 -88.7(7) . . . . ?
C8 C9 C10 C11 -0.3(11) . . . . ?
C14 C15 C16 C15 2.4(14) . . . 6 ?
C14 C15 C16 C17 -176.5(9) . . . . ?
C3 P1 C1 N1 173.1(5) . . . . ?
C3 P1 C2 N2 -172.0(5) . . . . ?
C3 N3 C7 C6 0.5(10) . . . . ?
C3 C4 C5 C6 1.2(11) . . . . ?
C1 P1 C3 N3 -48.7(5) . . . . ?
C1 P1 C3 C4 130.1(6) . . . . ?
C1 P1 C2 N2 -69.0(5) . . . . ?
C1 N1 C1 P1 -110.7(6) 6 . . . ?
C1 N1 C13 C14 -165.3(6) 6 . . . ?
C1 N1 C13 C14 -14.3(10) . . . . ?
C1 N1 C13 C14 14.3(10) 6 . . 6 ?
C1 N1 C13 C14 165.3(6) . . . 6 ?
C9 C8 C9 C10 -0.7(11) 6 . . . ?
C9 C10 C11 C10 1.3(14) . . . 6 ?
C9 C10 C11 C12 -177.4(8) . . . . ?
C13 N1 C1 P1 97.0(7) . . . . ?
C13 C14 C15 C16 1.3(11) . . . . ?
C2 P1 C3 N3 58.5(5) . . . . ?
C2 P1 C3 C4 -122.7(6) . . . . ?
C2 P1 C1 N1 70.3(5) . . . . ?
C2 N2 C8 C9 -170.4(6) . . . 6 ?
C2 N2 C8 C9 8.3(10) . . . . ?
C2 N2 C8 C9 -8.3(10) 6 . . 6 ?
C2 N2 C8 C9 170.4(6) 6 . . . ?
C2 N2 C2 P1 108.7(6) 6 . . . ?
C15 C14 C13 N1 174.6(6) . . . . ?
C15 C14 C13 C14 -5.0(12) . . . 6 ?
C4 C5 C6 C7 -1.2(12) . . . . ?
C7 N3 C3 P1 178.4(5) . . . . ?
C7 N3 C3 C4 -0.5(9) . . . . ?


####################################################################### 
# 
# 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_Compound_1a_sid_11new
_database_code_depnum_ccdc_archive 'CCDC 1030853'
_audit_update_record             
;
2016-05-19 deposited with the CCDC.
2016-08-16 downloaded from the CCDC.
;
_audit_creation_date             2016-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C28 H30 Au2 Cl2 N4 P2'
_chemical_formula_sum            'C28 H30 Au2 Cl2 N4 P2'
_chemical_formula_weight         949.33
_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'
Cl Cl 0.3639 0.7018 '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      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   15.3277(5)
_cell_length_b                   8.8720(2)
_cell_length_c                   14.8008(6)
_cell_angle_alpha                90
_cell_angle_beta                 112.309(4)
_cell_angle_gamma                90
_cell_volume                     1862.06(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7973
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.8320
_cell_measurement_theta_min      4.9800
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    16.892
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'translucent colorless'
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       lamina
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0914
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25914
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.116
_diffrn_reflns_theta_min         3.116
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -113.00  -11.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787  -57.0000    0.0000 102

#__ type_ start__ end____ width___ exp.time_
  2 omega -113.00  -12.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787  -57.0000  150.0000 101

#__ type_ start__ end____ width___ exp.time_
  3 omega  -95.00  -68.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787  -38.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega  -49.00   31.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787   38.0000 -180.0000 80

#__ type_ start__ end____ width___ exp.time_
  5 omega   -3.00   32.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787   33.0000  108.0000 35

#__ type_ start__ end____ width___ exp.time_
  6 omega  -72.00  -15.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787  -38.0000 -180.0000 57

#__ type_ start__ end____ width___ exp.time_
  7 omega  -44.00  -17.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787  -57.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
  8 omega  100.00  128.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.3787  178.0000   30.0000 28

#__ type_ start__ end____ width___ exp.time_
  9 omega   63.00  127.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.3787  178.0000 -180.0000 64

#__ type_ start__ end____ width___ exp.time_
 10 omega   83.00  118.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   64.0000  -84.3198 35

#__ type_ start__ end____ width___ exp.time_
 11 omega   41.00   68.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 12 omega   79.00  106.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
 13 omega   87.00  114.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
 14 omega   47.00   77.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  -60.0000 30

#__ type_ start__ end____ width___ exp.time_
 15 omega  137.00  164.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   70.0000 -160.5940 27

#__ type_ start__ end____ width___ exp.time_
 16 omega   82.00  125.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   65.0000 -167.0446 43

#__ type_ start__ end____ width___ exp.time_
 17 omega   79.00  105.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 18 omega   87.00  113.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 19 omega   80.00  105.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
 20 omega   64.00   92.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -38.0000 -170.1710 28

#__ type_ start__ end____ width___ exp.time_
 21 omega  110.00  178.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000    0.0000 68

#__ type_ start__ end____ width___ exp.time_
 22 omega  119.00  145.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 23 omega   84.00  109.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 24 omega  133.00  159.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 25 omega   85.00  117.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000  150.0000 32

#__ type_ start__ end____ width___ exp.time_
 26 omega   83.00  109.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 27 omega   64.00  142.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000 -150.0000 78

#__ type_ start__ end____ width___ exp.time_
 28 omega  102.00  172.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000    0.0000 70

#__ type_ start__ end____ width___ exp.time_
 29 omega   81.00  109.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000    0.0000 28

#__ type_ start__ end____ width___ exp.time_
 30 omega   39.00   87.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  -30.0000 48

#__ type_ start__ end____ width___ exp.time_
 31 omega   81.00  107.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   70.0000 -160.5940 26

#__ type_ start__ end____ width___ exp.time_
 32 omega  141.00  167.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 33 omega   83.00  109.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 34 omega   85.00  112.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
 35 omega   83.00  109.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 36 omega  104.00  131.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -83.0000  -67.4674 27

#__ type_ start__ end____ width___ exp.time_
 37 omega  129.00  176.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000  150.0000 47

#__ type_ start__ end____ width___ exp.time_
 38 omega   59.00  109.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000   90.0000 50

#__ type_ start__ end____ width___ exp.time_
 39 omega   85.00  111.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 40 omega   79.00  106.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 41 omega  125.00  176.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000 -180.0000 51

#__ type_ start__ end____ width___ exp.time_
 42 omega   86.00  140.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000  -90.0000 54

#__ type_ start__ end____ width___ exp.time_
 43 omega   90.00  115.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 44 omega  105.00  142.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000  150.0000 37

#__ type_ start__ end____ width___ exp.time_
 45 omega   36.00   69.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000 -150.0000 33

#__ type_ start__ end____ width___ exp.time_
 46 omega  118.00  176.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   33.0000  108.0000 58

#__ type_ start__ end____ width___ exp.time_
 47 omega   43.00   97.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000   30.0000 54

#__ type_ start__ end____ width___ exp.time_
 48 omega   86.00  113.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
 49 omega   89.00  122.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000 -120.0000 33

#__ type_ start__ end____ width___ exp.time_
 50 omega  141.00  166.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
 51 omega  139.00  170.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000   60.0000 31

#__ type_ start__ end____ width___ exp.time_
 52 omega   81.00  108.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
 53 omega  131.00  156.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 54 omega   85.00  120.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000 -180.0000 35

#__ type_ start__ end____ width___ exp.time_
 55 omega   70.00  105.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  178.0000 -120.0000 35

#__ type_ start__ end____ width___ exp.time_
 56 omega   61.00   87.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 57 omega   96.00  143.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000   90.0000 47

#__ type_ start__ end____ width___ exp.time_
 58 omega   53.00   89.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000    0.0000 36

#__ type_ start__ end____ width___ exp.time_
 59 omega  141.00  166.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   64.0000  -84.3198 25

#__ type_ start__ end____ width___ exp.time_
 60 omega   55.00   85.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000   90.0000 30

#__ type_ start__ end____ width___ exp.time_
 61 omega   83.00  108.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 62 omega   89.00  138.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000  -90.0000 49

#__ type_ start__ end____ width___ exp.time_
 63 omega  151.00  177.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   65.0000 -167.0446 26

#__ type_ start__ end____ width___ exp.time_
 64 omega  133.00  158.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   48.0000  157.9793 25

#__ type_ start__ end____ width___ exp.time_
 65 omega   86.00  121.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   48.0000  157.9793 35
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0083560000
_diffrn_orient_matrix_UB_12      -0.0652571000
_diffrn_orient_matrix_UB_13      0.0994242000
_diffrn_orient_matrix_UB_21      0.1048395000
_diffrn_orient_matrix_UB_22      -0.0357656000
_diffrn_orient_matrix_UB_23      0.0241328000
_diffrn_orient_matrix_UB_31      0.0273178000
_diffrn_orient_matrix_UB_32      0.1569240000
_diffrn_orient_matrix_UB_33      0.0466732000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3347
_reflns_number_total             3895
_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, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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         2.124
_refine_diff_density_min         -2.653
_refine_diff_density_rms         0.244
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3895
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0444
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0699P)²+1.9417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1137
_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:
 C1(H1A,H1B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C12(H12), C13(H13)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C)
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 -0.340 0.200 585 283 ' '
_platon_squeeze_details          
;
The unit cell contains disordered dichloromethane 
molecules which have been treated as a diffuse
contribution to the overall scattering
without specific atom positions by SQUEEZE/PLATON.
;

_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 -0.06792(2) 0.01496(3) 0.31437(2) 0.01881(11) Uani 1 1 d . . . . .
Cl1 Cl -0.08391(12) -0.24188(17) 0.31167(13) 0.0289(3) Uani 1 1 d . . . . .
P1 P -0.06987(11) 0.26392(17) 0.33067(12) 0.0201(3) Uani 1 1 d . . . . .
N1 N 0.1212(4) 0.3100(6) 0.3709(5) 0.0275(12) Uani 1 1 d . . . . .
C1 C 0.0438(5) 0.3554(8) 0.4001(6) 0.0303(15) Uani 1 1 d . . . . .
H1A H 0.0357 0.4637 0.3925 0.036 Uiso 1 1 calc R . . . .
H1B H 0.0613 0.3326 0.4689 0.036 Uiso 1 1 calc R . . . .
N2 N -0.1998(5) 0.4350(7) 0.3659(5) 0.0293(12) Uani 1 1 d . . . . .
C2 C -0.2499(6) 0.4788(9) 0.4190(7) 0.0343(17) Uani 1 1 d . . . . .
H2 H -0.2923 0.5580 0.3953 0.041 Uiso 1 1 calc R . . . .
C3 C -0.2423(6) 0.4133(9) 0.5064(6) 0.0360(17) Uani 1 1 d . . . . .
H3 H -0.2783 0.4484 0.5403 0.043 Uiso 1 1 calc R . . . .
C4 C -0.1803(6) 0.2946(9) 0.5424(5) 0.0318(15) Uani 1 1 d . . . . .
H4 H -0.1741 0.2482 0.6008 0.038 Uiso 1 1 calc R . . . .
C5 C -0.1266(5) 0.2453(9) 0.4888(5) 0.0304(15) Uani 1 1 d . . . . .
H5 H -0.0837 0.1665 0.5111 0.037 Uiso 1 1 calc R . . . .
C6 C -0.1403(5) 0.3196(7) 0.4004(5) 0.0230(12) Uani 1 1 d . . . . .
C7 C -0.1231(6) 0.3765(8) 0.2167(6) 0.0310(15) Uani 1 1 d . . . . .
H7A H -0.1882 0.3972 0.2066 0.037 Uiso 1 1 calc R . . . .
H7B H -0.0905 0.4726 0.2265 0.037 Uiso 1 1 calc R . . . .
C8 C 0.1884(5) 0.2025(8) 0.4227(5) 0.0261(14) Uani 1 1 d . . . . .
C9 C 0.2568(5) 0.1497(10) 0.3878(6) 0.0364(17) Uani 1 1 d . . . . .
H9 H 0.2550 0.1833 0.3276 0.044 Uiso 1 1 calc R . . . .
C10 C 0.3267(6) 0.0491(11) 0.4412(7) 0.0412(19) Uani 1 1 d . . . . .
H10 H 0.3698 0.0152 0.4154 0.049 Uiso 1 1 calc R . . . .
C11 C 0.3336(6) -0.0016(9) 0.5319(7) 0.0389(19) Uani 1 1 d . . . . .
C12 C 0.2673(6) 0.0499(9) 0.5652(7) 0.0393(18) Uani 1 1 d . . . . .
H12 H 0.2710 0.0175 0.6263 0.047 Uiso 1 1 calc R . . . .
C13 C 0.1945(6) 0.1475(8) 0.5137(6) 0.0310(15) Uani 1 1 d . . . . .
H13 H 0.1503 0.1762 0.5394 0.037 Uiso 1 1 calc R . . . .
C14 C 0.4123(6) -0.1099(12) 0.5919(8) 0.053(2) Uani 1 1 d . . . . .
H14A H 0.4648 -0.0531 0.6351 0.079 Uiso 1 1 calc GR . . . .
H14B H 0.4320 -0.1689 0.5486 0.079 Uiso 1 1 calc GR . . . .
H14C H 0.3892 -0.1756 0.6294 0.079 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 Au1 3.3134(5) 2 ?
Au1 Cl1 2.2905(15) . ?
Au1 P1 2.2234(15) . ?
P1 C1 1.841(8) . ?
P1 C6 1.823(7) . ?
P1 C7 1.861(7) . ?
N1 C1 1.465(9) . ?
N1 C7 1.435(10) 2 ?
N1 C8 1.399(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
N2 C2 1.347(10) . ?
N2 C6 1.337(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.382(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.413(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.407(10) . ?
C7 N1 1.435(10) 2 ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.414(10) . ?
C8 C13 1.401(11) . ?
C9 H9 0.9300 . ?
C9 C10 1.388(13) . ?
C10 H10 0.9300 . ?
C10 C11 1.382(14) . ?
C11 C12 1.365(13) . ?
C11 C14 1.534(13) . ?
C12 H12 0.9300 . ?
C12 C13 1.389(12) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Au1 Au1 94.38(4) . 2 ?
P1 Au1 Au1 95.72(4) . 2 ?
P1 Au1 Cl1 169.88(6) . . ?
C1 P1 Au1 116.7(2) . . ?
C1 P1 C7 105.4(4) . . ?
C6 P1 Au1 111.5(2) . . ?
C6 P1 C1 101.7(3) . . ?
C6 P1 C7 102.6(3) . . ?
C7 P1 Au1 117.0(2) . . ?
C7 N1 C1 116.7(6) 2 . ?
C8 N1 C1 122.4(6) . . ?
C8 N1 C7 120.8(6) . 2 ?
P1 C1 H1A 108.6 . . ?
P1 C1 H1B 108.6 . . ?
N1 C1 P1 114.5(5) . . ?
N1 C1 H1A 108.6 . . ?
N1 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
C6 N2 C2 117.1(7) . . ?
N2 C2 H2 118.0 . . ?
N2 C2 C3 124.1(7) . . ?
C3 C2 H2 118.0 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.8(7) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.8(7) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 121.2 . . ?
C6 C5 C4 117.6(7) . . ?
C6 C5 H5 121.2 . . ?
N2 C6 P1 117.1(5) . . ?
N2 C6 C5 123.6(7) . . ?
C5 C6 P1 119.2(5) . . ?
P1 C7 H7A 108.2 . . ?
P1 C7 H7B 108.2 . . ?
N1 C7 P1 116.5(5) 2 . ?
N1 C7 H7A 108.2 2 . ?
N1 C7 H7B 108.2 2 . ?
H7A C7 H7B 107.3 . . ?
N1 C8 C9 121.3(7) . . ?
N1 C8 C13 122.0(7) . . ?
C13 C8 C9 116.6(7) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.6(8) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.3(8) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C14 121.2(9) . . ?
C12 C11 C10 116.7(8) . . ?
C12 C11 C14 122.1(9) . . ?
C11 C12 H12 117.8 . . ?
C11 C12 C13 124.3(9) . . ?
C13 C12 H12 117.8 . . ?
C8 C13 H13 120.3 . . ?
C12 C13 C8 119.4(7) . . ?
C12 C13 H13 120.3 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 P1 C1 N1 48.6(6) . . . . ?
Au1 P1 C6 N2 -135.2(5) . . . . ?
Au1 P1 C6 C5 47.7(6) . . . . ?
Au1 P1 C7 N1 -26.3(7) . . . 2 ?
N1 C8 C9 C10 176.6(7) . . . . ?
N1 C8 C13 C12 -175.0(6) . . . . ?
C1 P1 C6 N2 99.7(6) . . . . ?
C1 P1 C6 C5 -77.4(6) . . . . ?
C1 P1 C7 N1 105.3(6) . . . 2 ?
C1 N1 C8 C9 173.7(6) . . . . ?
C1 N1 C8 C13 -9.6(9) . . . . ?
N2 C2 C3 C4 -0.5(12) . . . . ?
C2 N2 C6 P1 -178.2(5) . . . . ?
C2 N2 C6 C5 -1.3(10) . . . . ?
C2 C3 C4 C5 0.4(11) . . . . ?
C3 C4 C5 C6 -0.7(10) . . . . ?
C4 C5 C6 P1 178.1(5) . . . . ?
C4 C5 C6 N2 1.2(11) . . . . ?
C6 P1 C1 N1 170.1(5) . . . . ?
C6 P1 C7 N1 -148.6(6) . . . 2 ?
C6 N2 C2 C3 0.9(11) . . . . ?
C7 P1 C1 N1 -83.2(6) . . . . ?
C7 P1 C6 N2 -9.2(6) . . . . ?
C7 P1 C6 C5 173.7(6) . . . . ?
C7 N1 C1 P1 77.9(7) 2 . . . ?
C7 N1 C8 C9 -3.6(9) 2 . . . ?
C7 N1 C8 C13 173.0(6) 2 . . . ?
C8 N1 C1 P1 -99.5(7) . . . . ?
C8 C9 C10 C11 -1.3(12) . . . . ?
C9 C8 C13 C12 1.8(10) . . . . ?
C9 C10 C11 C12 1.2(12) . . . . ?
C9 C10 C11 C14 -178.5(8) . . . . ?
C10 C11 C12 C13 0.5(12) . . . . ?
C11 C12 C13 C8 -2.0(12) . . . . ?
C13 C8 C9 C10 -0.2(11) . . . . ?
C14 C11 C12 C13 -179.8(8) . . . . ?

