# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rac-3a
_database_code_depnum_ccdc_archive 'CCDC 2245022'
loop_
_audit_author_name
_audit_author_address
'Yiming Zhao'
;University of Birmingham
United Kingdom
;
_audit_update_record             
;
2023-02-27 deposited with the CCDC.	2023-04-18 downloaded from the CCDC.
;
_audit_creation_date             2023-02-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H28 N3 P'
_chemical_formula_sum            'C21 H28 N3 P'
_chemical_formula_weight         353.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C21 H28 N3 P'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   15.9440(10)
_cell_length_b                   10.4374(9)
_cell_length_c                   23.1495(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3852.4(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6683
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      29.2030
_cell_measurement_theta_min      4.1110
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.409
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 10 23 0.1281
17 1 21 0.1508
-2 -8 -27 0.1322
-7 -14 2 0.1388
7 14 -2 0.1388
-22 1 -2 0.1405
22 2 1 0.1243
-18 8 -3 0.1565
-21 -5 -1 0.1371
17 10 -1 0.1194
-8 0 31 0.1342
2 2 -32 0.1564
-20 6 -6 0.1523
-19 4 16 0.1269
16 -3 -22 0.1567
-21 6 0 0.1439
-18 -4 -17 0.1384
-1 -12 -19 0.1291
1 12 19 0.1327
8 10 20 0.1291
-12 -8 -20 0.1287
-16 10 6 0.1486
14 -11 2 0.1434
-10 -10 18 0.1387
10 -12 14 0.1570
-6 12 -16 0.1788
-20 -4 11 0.1337
8 11 -18 0.1548
18 6 -14 0.1396
-11 1 29 0.1279
12 -5 26 0.1647
-2 8 28 0.1264
-16 9 14 0.1314
6 6 29 0.1440
-8 -13 -8 0.1319
7 13 8 0.1335
-21 -4 -7 0.1293
11 10 -17 0.1464
-8 -5 29 0.1426
-14 -2 25 0.1311
-15 -3 -23 0.1462
-12 6 25 0.1264
0 3 32 0.1434
-7 -13 12 0.1421
22 -2 -7 0.1221
-1 -1 -33 0.1521
-12 -5 -26 0.1370
21 -4 9 0.1497
10 12 12 0.1280
-5 -14 -11 0.1269

_exptl_crystal_size_max          0.364
_exptl_crystal_size_mid          0.268
_exptl_crystal_size_min          0.262
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-6.9861 9.9958 23.0027 -0.2059 -0.8775 0.4913
17.0007 1.0173 20.9964 -0.1815 -0.6624 -0.7199
-2.0111 -8.0044 -27.0005 0.2466 0.9606 -0.0613
-6.9995 -13.9995 1.9944 -0.7190 0.6941 -0.0931
6.9995 13.9995 -1.9944 0.7190 -0.6941 0.0931
-21.9911 0.9822 -1.9970 -0.2334 0.2254 0.9272
21.9914 2.0164 0.9984 0.3785 -0.3465 -0.8447
-17.9915 7.9823 -2.9943 0.1333 -0.1269 0.9533
-20.9925 -5.0145 -0.9998 -0.4868 0.4779 0.7241
16.9947 10.0090 -0.9973 0.6780 -0.6308 -0.4230
-7.9850 0.0007 30.9976 -0.8082 -0.5603 0.2449
1.9877 1.9937 -31.9960 0.8254 0.5495 0.0551
-19.9922 5.9809 -5.9946 0.0895 0.0511 0.9893
-18.9850 3.9873 16.0021 -0.4691 -0.3221 0.8381
15.9842 -2.9913 -22.0007 0.6005 0.4311 -0.6738
-20.9896 5.9815 0.0049 -0.0590 -0.0631 1.0144
-17.9995 -4.0161 -16.9981 -0.0451 0.7317 0.6703
-1.0094 -12.0003 -19.0031 -0.0812 0.9730 -0.2293
1.0094 12.0003 19.0031 0.0812 -0.9730 0.2293
8.0063 10.0067 20.0014 0.0786 -0.9727 -0.1114
-12.0042 -8.0105 -20.0001 -0.0547 0.9202 0.3274
-15.9885 9.9851 6.0054 0.0432 -0.4296 0.9018
13.9921 -10.9845 1.9935 -0.2917 0.3316 -0.8678
-9.9914 -9.9998 17.9948 -0.9561 0.2039 0.0939
9.9981 -11.9845 13.9922 -0.6586 0.1715 -0.7629
-6.0006 11.9872 -15.9924 0.7613 -0.1720 0.6053
-19.9883 -4.0114 10.9992 -0.6993 0.1707 0.6788
7.9925 10.9979 -17.9942 0.9680 -0.2302 0.0141
17.9885 6.0085 -13.9978 0.8191 -0.1819 -0.5364
-10.9843 0.9975 28.9986 -0.7662 -0.5345 0.3988
12.0033 -4.9831 25.9938 -0.6112 -0.4300 -0.6892
-1.9869 8.0015 28.0008 -0.3269 -0.9394 0.2215
-15.9858 8.9872 14.0042 -0.1764 -0.5486 0.8543
6.0096 6.0087 28.9989 -0.3151 -0.9496 -0.1599
-8.0026 -13.0029 -8.0040 -0.4693 0.8652 0.0003
7.0030 13.0021 8.0041 0.4548 -0.8547 0.0404
-20.9945 -4.0162 -6.9988 -0.3119 0.5553 0.7664
10.9913 10.0008 -16.9950 0.9483 -0.2352 -0.1372
-7.9870 -4.9978 28.9956 -0.9682 -0.2822 0.1170
-13.9852 -2.0045 24.9980 -0.8431 -0.2779 0.4514
-15.0028 -3.0155 -22.9973 0.1733 0.7775 0.5905
-11.9841 5.9939 25.0013 -0.4868 -0.6773 0.5830
0.0126 3.0059 31.9980 -0.5918 -0.8070 -0.0034
-6.9956 -12.9977 11.9938 -0.9014 0.4390 -0.0925
21.9875 -1.9838 -7.0025 0.3935 0.0089 -0.9304
-1.0121 -1.0076 -32.9969 0.6815 0.7437 0.1000
-12.0057 -5.0130 -25.9982 0.2020 0.9030 0.4229
20.9934 -3.9803 8.9951 -0.0601 -0.2185 -0.9846
10.0030 12.0057 12.0029 0.3680 -0.9221 -0.1187
-5.0052 -14.0008 -11.0044 -0.3997 0.9433 -0.1406

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.998
_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       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            16163
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         3.334
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1768
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     56.00 100.00   1.00   17.36    --   11.02 178.00-120.00   44
  2  ω     34.00  74.00   1.00   17.36    --   11.02-178.00 150.00   40
  3  ω     16.00  54.00   1.00   17.36    --   11.02  38.00 -90.00   38
  4  ω     15.00  68.00   1.00   17.36    --   11.02  38.00 -30.00   53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0144726000
_diffrn_orient_matrix_UB_12      0.0409382000
_diffrn_orient_matrix_UB_13      -0.0223469000
_diffrn_orient_matrix_UB_21      -0.0104767000
_diffrn_orient_matrix_UB_22      -0.0473043000
_diffrn_orient_matrix_UB_23      -0.0207731000
_diffrn_orient_matrix_UB_31      -0.0407354000
_diffrn_orient_matrix_UB_32      0.0266451000
_diffrn_orient_matrix_UB_33      -0.0025939000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3404
_reflns_number_total             3925
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         3925
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0401P)²+2.0639P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0943
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.51148(2) 0.59719(4) 0.67817(2) 0.01282(11) Uani 1 1 d . . . . .
N1 N 0.55589(7) 0.68192(12) 0.56626(5) 0.0127(3) Uani 1 1 d . . . . .
C1 C 0.54421(8) 0.57898(14) 0.60239(6) 0.0126(3) Uani 1 1 d . . . . .
N2 N 0.58708(7) 0.64513(12) 0.51454(5) 0.0157(3) Uani 1 1 d . . . . .
C2 C 0.57089(9) 0.47785(15) 0.56866(6) 0.0149(3) Uani 1 1 d . . . . .
H2 H 0.571217 0.390765 0.580592 0.018 Uiso 1 1 calc R U . . .
N3 N 0.59652(7) 0.51981(12) 0.51625(5) 0.0154(3) Uani 1 1 d . . . . .
C3 C 0.60117(9) 0.51257(16) 0.71629(6) 0.0179(3) Uani 1 1 d . . . . .
C4 C 0.68002(9) 0.58563(16) 0.69707(7) 0.0226(4) Uani 1 1 d . . . . .
H4A H 0.671621 0.677670 0.703136 0.034 Uiso 1 1 calc R U . . .
H4B H 0.690471 0.569232 0.656018 0.034 Uiso 1 1 calc R U . . .
H4C H 0.728261 0.556609 0.719808 0.034 Uiso 1 1 calc R U . . .
C5 C 0.61321(10) 0.36894(16) 0.70575(7) 0.0225(4) Uani 1 1 d . . . . .
H5A H 0.620988 0.353444 0.664345 0.034 Uiso 1 1 calc R U . . .
H5B H 0.563590 0.322380 0.719299 0.034 Uiso 1 1 calc R U . . .
H5C H 0.662760 0.339045 0.726868 0.034 Uiso 1 1 calc R U . . .
C6 C 0.59041(10) 0.53575(18) 0.78158(7) 0.0263(4) Uani 1 1 d . . . . .
H6A H 0.641391 0.508855 0.801883 0.039 Uiso 1 1 calc R U . . .
H6B H 0.542530 0.486040 0.795801 0.039 Uiso 1 1 calc R U . . .
H6C H 0.580469 0.627087 0.788589 0.039 Uiso 1 1 calc R U . . .
C7 C 0.41272(9) 0.49633(15) 0.68180(6) 0.0156(3) Uani 1 1 d . . . . .
C8 C 0.40994(10) 0.37812(16) 0.64277(7) 0.0228(4) Uani 1 1 d . . . . .
H8A H 0.456569 0.320905 0.652535 0.034 Uiso 1 1 calc R U . . .
H8B H 0.414792 0.404759 0.602318 0.034 Uiso 1 1 calc R U . . .
H8C H 0.356683 0.332987 0.648471 0.034 Uiso 1 1 calc R U . . .
C9 C 0.39700(9) 0.45539(16) 0.74455(6) 0.0196(3) Uani 1 1 d . . . . .
H9A H 0.438282 0.390409 0.755750 0.029 Uiso 1 1 calc R U . . .
H9B H 0.340394 0.419614 0.747991 0.029 Uiso 1 1 calc R U . . .
H9C H 0.402293 0.530014 0.769987 0.029 Uiso 1 1 calc R U . . .
C10 C 0.34164(9) 0.58804(16) 0.66374(7) 0.0220(3) Uani 1 1 d . . . . .
H10A H 0.351704 0.618411 0.624282 0.033 Uiso 1 1 calc R U . . .
H10B H 0.340148 0.661352 0.690167 0.033 Uiso 1 1 calc R U . . .
H10C H 0.287869 0.542681 0.665272 0.033 Uiso 1 1 calc R U . . .
C11 C 0.53989(9) 0.81694(14) 0.57422(6) 0.0131(3) Uani 1 1 d . . . . .
C12 C 0.45740(9) 0.86278(14) 0.56248(6) 0.0134(3) Uani 1 1 d . . . . .
C13 C 0.39091(9) 0.78212(15) 0.54408(6) 0.0156(3) Uani 1 1 d . . . . .
H13 H 0.400550 0.693150 0.538517 0.019 Uiso 1 1 calc R U . . .
C14 C 0.31265(9) 0.83257(16) 0.53432(6) 0.0188(3) Uani 1 1 d . . . . .
H14 H 0.268399 0.777729 0.522317 0.023 Uiso 1 1 calc R U . . .
C15 C 0.29691(9) 0.96433(16) 0.54181(6) 0.0200(3) Uani 1 1 d . . . . .
H15 H 0.242009 0.997289 0.536041 0.024 Uiso 1 1 calc R U . . .
C16 C 0.36080(10) 1.04485(16) 0.55741(6) 0.0191(3) Uani 1 1 d . . . . .
H16 H 0.350255 1.133994 0.561384 0.023 Uiso 1 1 calc R U . . .
C17 C 0.44253(9) 0.99647(14) 0.56769(6) 0.0146(3) Uani 1 1 d . . . . .
C18 C 0.51043(10) 1.07803(15) 0.58214(6) 0.0172(3) Uani 1 1 d . . . . .
H18 H 0.501276 1.167734 0.585075 0.021 Uiso 1 1 calc R U . . .
C19 C 0.58849(9) 1.03003(15) 0.59189(6) 0.0173(3) Uani 1 1 d . . . . .
H19 H 0.632739 1.087065 0.601576 0.021 Uiso 1 1 calc R U . . .
C20 C 0.60545(9) 0.89663(15) 0.58792(6) 0.0153(3) Uani 1 1 d . . . . .
C21 C 0.69405(9) 0.85095(16) 0.59683(7) 0.0203(3) Uani 1 1 d . . . . .
H21A H 0.709704 0.861967 0.637469 0.031 Uiso 1 1 calc R U . . .
H21B H 0.732113 0.901002 0.572422 0.031 Uiso 1 1 calc R U . . .
H21C H 0.698038 0.760156 0.586407 0.031 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
P1 C1 1.8402(14) . ?
P1 C3 1.8983(15) . ?
P1 C7 1.8961(15) . ?
N1 C1 1.3744(18) . ?
N1 N2 1.3521(16) . ?
N1 C11 1.4439(19) . ?
C1 C2 1.380(2) . ?
N2 N3 1.3172(18) . ?
C2 H2 0.9500 . ?
C2 N3 1.3529(18) . ?
C3 C4 1.536(2) . ?
C3 C5 1.531(2) . ?
C3 C6 1.540(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.530(2) . ?
C7 C9 1.5348(19) . ?
C7 C10 1.541(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.426(2) . ?
C11 C20 1.373(2) . ?
C12 C13 1.419(2) . ?
C12 C17 1.420(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.373(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.409(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.369(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.418(2) . ?
C17 C18 1.417(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.361(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.421(2) . ?
C20 C21 1.505(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 C3 100.46(6) . . ?
C1 P1 C7 102.73(6) . . ?
C7 P1 C3 110.28(7) . . ?
C1 N1 C11 131.41(12) . . ?
N2 N1 C1 111.51(12) . . ?
N2 N1 C11 117.08(11) . . ?
N1 C1 P1 122.54(10) . . ?
N1 C1 C2 102.23(12) . . ?
C2 C1 P1 134.90(11) . . ?
N3 N2 N1 107.30(11) . . ?
C1 C2 H2 124.7 . . ?
N3 C2 C1 110.66(13) . . ?
N3 C2 H2 124.7 . . ?
N2 N3 C2 108.30(12) . . ?
C4 C3 P1 104.53(10) . . ?
C4 C3 C6 107.30(13) . . ?
C5 C3 P1 118.42(11) . . ?
C5 C3 C4 109.71(13) . . ?
C5 C3 C6 108.91(13) . . ?
C6 C3 P1 107.41(10) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 P1 116.47(10) . . ?
C8 C7 C9 109.25(13) . . ?
C8 C7 C10 108.62(12) . . ?
C9 C7 P1 109.40(10) . . ?
C9 C7 C10 108.04(12) . . ?
C10 C7 P1 104.70(10) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N1 117.79(12) . . ?
C20 C11 N1 119.09(13) . . ?
C20 C11 C12 122.89(14) . . ?
C13 C12 C11 123.18(14) . . ?
C13 C12 C17 118.91(13) . . ?
C17 C12 C11 117.87(13) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.05(14) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.06(14) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.95(14) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.64(15) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C12 119.28(14) . . ?
C18 C17 C12 118.86(13) . . ?
C18 C17 C16 121.86(14) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.11(14) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.2 . . ?
C18 C19 C20 121.61(14) . . ?
C20 C19 H19 119.2 . . ?
C11 C20 C19 117.61(13) . . ?
C11 C20 C21 123.67(14) . . ?
C19 C20 C21 118.68(13) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
P1 C1 C2 N3 -173.09(11) . . . . ?
N1 C1 C2 N3 0.07(15) . . . . ?
N1 N2 N3 C2 0.39(14) . . . . ?
N1 C11 C12 C13 0.6(2) . . . . ?
N1 C11 C12 C17 -177.13(12) . . . . ?
N1 C11 C20 C19 176.14(12) . . . . ?
N1 C11 C20 C21 -1.7(2) . . . . ?
C1 P1 C3 C4 58.14(11) . . . . ?
C1 P1 C3 C5 -64.30(12) . . . . ?
C1 P1 C3 C6 171.92(11) . . . . ?
C1 P1 C7 C8 32.51(13) . . . . ?
C1 P1 C7 C9 156.97(10) . . . . ?
C1 P1 C7 C10 -87.45(10) . . . . ?
C1 N1 N2 N3 -0.36(15) . . . . ?
C1 N1 C11 C12 -85.25(18) . . . . ?
C1 N1 C11 C20 100.06(17) . . . . ?
C1 C2 N3 N2 -0.29(16) . . . . ?
N2 N1 C1 P1 174.43(9) . . . . ?
N2 N1 C1 C2 0.17(15) . . . . ?
N2 N1 C11 C12 93.91(15) . . . . ?
N2 N1 C11 C20 -80.78(16) . . . . ?
C3 P1 C1 N1 -122.63(12) . . . . ?
C3 P1 C1 C2 49.43(16) . . . . ?
C3 P1 C7 C8 -73.86(12) . . . . ?
C3 P1 C7 C9 50.60(12) . . . . ?
C3 P1 C7 C10 166.18(9) . . . . ?
C7 P1 C1 N1 123.60(11) . . . . ?
C7 P1 C1 C2 -64.34(16) . . . . ?
C7 P1 C3 C4 166.03(10) . . . . ?
C7 P1 C3 C5 43.58(13) . . . . ?
C7 P1 C3 C6 -80.19(12) . . . . ?
C11 N1 C1 P1 -6.4(2) . . . . ?
C11 N1 C1 C2 179.37(14) . . . . ?
C11 N1 N2 N3 -179.68(11) . . . . ?
C11 C12 C13 C14 179.11(13) . . . . ?
C11 C12 C17 C16 -178.79(12) . . . . ?
C11 C12 C17 C18 2.23(19) . . . . ?
C12 C11 C20 C19 1.7(2) . . . . ?
C12 C11 C20 C21 -176.06(13) . . . . ?
C12 C13 C14 C15 0.5(2) . . . . ?
C12 C17 C18 C19 -1.1(2) . . . . ?
C13 C12 C17 C16 3.34(19) . . . . ?
C13 C12 C17 C18 -175.64(12) . . . . ?
C13 C14 C15 C16 2.0(2) . . . . ?
C14 C15 C16 C17 -1.7(2) . . . . ?
C15 C16 C17 C12 -0.9(2) . . . . ?
C15 C16 C17 C18 178.01(13) . . . . ?
C16 C17 C18 C19 179.98(13) . . . . ?
C17 C12 C13 C14 -3.1(2) . . . . ?
C17 C18 C19 C20 0.1(2) . . . . ?
C18 C19 C20 C11 -0.4(2) . . . . ?
C18 C19 C20 C21 177.48(13) . . . . ?
C20 C11 C12 C13 175.12(13) . . . . ?
C20 C11 C12 C17 -2.7(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.181
_oxdiff_exptl_absorpt_empirical_full_min 0.868
####################################################################### 
# 
# 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_rac-3b
_database_code_depnum_ccdc_archive 'CCDC 2245025'
loop_
_audit_author_name
_audit_author_address
'Yiming Zhao'
;University of Birmingham
United Kingdom
;
_audit_update_record             
;
2023-02-27 deposited with the CCDC.	2023-04-18 downloaded from the CCDC.
;
_audit_creation_date             2023-02-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H20 N3 P'
_chemical_formula_sum            'C25 H20 N3 P'
_chemical_formula_weight         393.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C25 H20 N3 P'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

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

_cell_length_a                   9.2372(6)
_cell_length_b                   10.6106(6)
_cell_length_c                   11.6193(6)
_cell_angle_alpha                89.641(5)
_cell_angle_beta                 69.061(6)
_cell_angle_gamma                68.694(6)
_cell_volume                     980.88(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4474
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      29.0860
_cell_measurement_theta_min      3.9810
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             412
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 2 -14 0.0651
-11 -4 3 0.0814
-8 -14 1 0.0800
1 8 -13 0.0912
9 13 6 0.0644
6 3 16 0.0738
-9 -10 -12 0.0725
6 -9 1 0.1011
-6 9 -1 0.1059
12 1 6 0.0744
2 0 16 0.0782
-11 -9 3 0.0728
12 9 5 0.0510
9 4 15 0.0605
-7 -8 9 0.0772
5 13 -7 0.0852
-2 -5 -14 0.0677
-4 11 -2 0.1034
3 -11 -1 0.1011
-11 -11 -4 0.0703
9 12 -3 0.0683
10 7 14 0.0596
-9 -11 4 0.0738
13 5 8 0.0561
11 8 -4 0.0667

_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.131
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.9899 1.9785 -14.0175 -0.1558 -0.5514 -0.8607
-11.0011 -3.9766 3.0182 0.2316 0.9529 0.1927
-8.0111 -13.9981 1.0027 -0.6449 0.7617 0.0667
0.9958 7.9916 -13.0081 0.3765 -0.4255 -0.7972
9.0163 13.0032 6.0018 0.6129 -0.6802 0.3615
6.0162 3.0099 16.0085 0.1443 -0.1469 0.9762
-9.0188 -10.0069 -12.0054 -0.4687 0.5255 -0.7291
5.9934 -9.0232 0.9833 -0.9004 -0.3681 0.0555
-5.9934 9.0232 -0.9833 0.9004 0.3681 -0.0555
12.0062 0.9818 5.9867 -0.3837 -0.8113 0.3579
2.0136 0.0152 16.0128 0.1040 0.1892 0.9793
-11.0053 -8.9828 3.0140 -0.1287 0.9953 0.1923
12.0121 8.9904 4.9924 0.1807 -0.9007 0.2974
9.0163 4.0032 15.0033 0.0724 -0.4100 0.9125
-6.9993 -7.9831 9.0141 -0.1606 0.8054 0.5569
5.0051 12.9962 -7.0045 0.6328 -0.6494 -0.4322
-2.0161 -5.0189 -14.0150 -0.4403 -0.1037 -0.8571
-3.9925 11.0200 -1.9860 0.9446 0.1742 -0.1183
2.9899 -11.0214 -1.0153 -0.9366 -0.1611 -0.0648
-11.0129 -10.9938 -3.9948 -0.3568 0.8616 -0.2371
9.0078 11.9909 -3.0081 0.4328 -0.8655 -0.1903
10.0180 7.0034 14.0032 0.2326 -0.5346 0.8507
-9.0061 -10.9885 4.0099 -0.3488 0.8785 0.2518
13.0113 4.9869 7.9904 -0.1155 -0.8798 0.4801
11.0036 7.9803 -4.0158 0.0447 -1.0084 -0.2537

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8769
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.729
_diffrn_reflns_theta_min         3.598
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1768
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  87.00   1.00   22.72    --   10.48  19.00  90.00  108
  2  ω      1.00  27.00   1.00   22.72    --   -9.54 -99.00 -60.00   26
  3  ω    -20.00  80.00   1.00   22.72    --   10.48  77.00 -90.00  100
  4  ω    -12.00  78.00   1.00   22.72    --   10.48  38.00-180.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0437996000
_diffrn_orient_matrix_UB_12      0.0719953000
_diffrn_orient_matrix_UB_13      0.0119371000
_diffrn_orient_matrix_UB_21      -0.0776465000
_diffrn_orient_matrix_UB_22      -0.0084319000
_diffrn_orient_matrix_UB_23      0.0215872000
_diffrn_orient_matrix_UB_31      -0.0007308000
_diffrn_orient_matrix_UB_32      0.0000399000
_diffrn_orient_matrix_UB_33      0.0612499000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3546
_reflns_number_total             4145
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4145
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.038
_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)+(0.0452P)²+0.7493P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1137
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.07714(5) 0.53096(5) 0.26418(4) 0.01681(13) Uani 1 1 d . . . . .
N1 N 0.39835(18) 0.33799(15) 0.14514(14) 0.0187(3) Uani 1 1 d . . . . .
C1 C 0.2700(2) 0.44170(18) 0.12960(16) 0.0174(4) Uani 1 1 d . . . . .
N2 N 0.53098(19) 0.28313(16) 0.03576(14) 0.0217(3) Uani 1 1 d . . . . .
C2 C 0.3335(2) 0.44978(18) 0.00481(16) 0.0178(4) Uani 1 1 d . . . . .
H2 H 0.275859 0.513988 -0.037094 0.021 Uiso 1 1 calc R U . . .
N3 N 0.49106(19) 0.35246(16) -0.04999(14) 0.0203(3) Uani 1 1 d . . . . .
C3 C -0.0299(2) 0.67270(18) 0.19580(16) 0.0173(4) Uani 1 1 d . . . . .
C4 C 0.0415(2) 0.76970(19) 0.16225(17) 0.0205(4) Uani 1 1 d . . . . .
H4 H 0.148979 0.752956 0.163912 0.025 Uiso 1 1 calc R U . . .
C5 C -0.0433(2) 0.89003(19) 0.12662(18) 0.0242(4) Uani 1 1 d . . . . .
H5 H 0.006289 0.955382 0.103894 0.029 Uiso 1 1 calc R U . . .
C6 C -0.2004(2) 0.91589(19) 0.12385(18) 0.0251(4) Uani 1 1 d . . . . .
H6 H -0.258735 0.999053 0.100148 0.030 Uiso 1 1 calc R U . . .
C7 C -0.2716(2) 0.81984(19) 0.15581(18) 0.0235(4) Uani 1 1 d . . . . .
H7 H -0.378458 0.836673 0.153012 0.028 Uiso 1 1 calc R U . . .
C8 C -0.1870(2) 0.69862(19) 0.19203(17) 0.0197(4) Uani 1 1 d . . . . .
H8 H -0.236762 0.633306 0.214276 0.024 Uiso 1 1 calc R U . . .
C9 C -0.0483(2) 0.35881(18) 0.17460(17) 0.0200(4) Uani 1 1 d . . . . .
H9 H -0.016414 0.391199 0.096745 0.024 Uiso 1 1 calc R U . . .
C10 C -0.1182(2) 0.26153(19) 0.18870(18) 0.0233(4) Uani 1 1 d . . . . .
H10 H -0.137020 0.229283 0.121384 0.028 Uiso 1 1 calc R U . . .
C11 C -0.1609(2) 0.2111(2) 0.30119(19) 0.0270(4) Uani 1 1 d . . . . .
H11 H -0.207433 0.143422 0.310489 0.032 Uiso 1 1 calc R U . . .
C12 C -0.1356(3) 0.2592(2) 0.39949(18) 0.0284(4) Uani 1 1 d . . . . .
H12 H -0.163718 0.223735 0.476104 0.034 Uiso 1 1 calc R U . . .
C13 C -0.0692(2) 0.35925(19) 0.38681(17) 0.0224(4) Uani 1 1 d . . . . .
H13 H -0.054367 0.393388 0.455365 0.027 Uiso 1 1 calc R U . . .
C14 C -0.0244(2) 0.40972(18) 0.27396(16) 0.0177(4) Uani 1 1 d . . . . .
C15 C 0.3936(2) 0.27973(18) 0.25810(17) 0.0198(4) Uani 1 1 d . . . . .
C16 C 0.3538(2) 0.16199(19) 0.27176(17) 0.0202(4) Uani 1 1 d . . . . .
C17 C 0.3270(2) 0.09758(18) 0.18011(17) 0.0199(4) Uani 1 1 d . . . . .
H17 H 0.338832 0.132103 0.103071 0.024 Uiso 1 1 calc R U . . .
C18 C 0.2845(2) -0.0132(2) 0.19958(19) 0.0253(4) Uani 1 1 d . . . . .
H18 H 0.266771 -0.054964 0.136520 0.030 Uiso 1 1 calc R U . . .
C19 C 0.2667(3) -0.0658(2) 0.3132(2) 0.0299(5) Uani 1 1 d . . . . .
H19 H 0.237168 -0.143076 0.326580 0.036 Uiso 1 1 calc R U . . .
C20 C 0.2918(3) -0.0061(2) 0.40433(19) 0.0282(4) Uani 1 1 d . . . . .
H20 H 0.279387 -0.042500 0.480567 0.034 Uiso 1 1 calc R U . . .
C21 C 0.3357(2) 0.1087(2) 0.38699(18) 0.0235(4) Uani 1 1 d . . . . .
C22 C 0.3603(2) 0.1750(2) 0.47940(18) 0.0257(4) Uani 1 1 d . . . . .
H22 H 0.349370 0.140187 0.556238 0.031 Uiso 1 1 calc R U . . .
C23 C 0.3993(2) 0.2876(2) 0.46116(18) 0.0251(4) Uani 1 1 d . . . . .
H23 H 0.414865 0.329173 0.525538 0.030 Uiso 1 1 calc R U . . .
C24 C 0.4172(2) 0.34445(18) 0.34791(17) 0.0192(4) Uani 1 1 d . . . . .
C25 C 0.4550(2) 0.4709(2) 0.33296(18) 0.0242(4) Uani 1 1 d . . . . .
H25A H 0.538630 0.464976 0.368274 0.036 Uiso 1 1 calc R U . . .
H25B H 0.351733 0.551070 0.376508 0.036 Uiso 1 1 calc R U . . .
H25C H 0.499284 0.479282 0.244313 0.036 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
P1 C1 1.8211(18) . ?
P1 C3 1.8266(17) . ?
P1 C14 1.8294(19) . ?
N1 C1 1.361(2) . ?
N1 N2 1.354(2) . ?
N1 C15 1.441(2) . ?
C1 C2 1.372(2) . ?
N2 N3 1.314(2) . ?
C2 H2 0.9500 . ?
C2 N3 1.358(2) . ?
C3 C4 1.397(3) . ?
C3 C8 1.393(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.393(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.384(3) . ?
C9 C14 1.397(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.394(2) . ?
C15 C16 1.418(3) . ?
C15 C24 1.375(3) . ?
C16 C17 1.408(3) . ?
C16 C21 1.428(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.362(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.409(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.366(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.409(3) . ?
C21 C22 1.414(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.362(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.425(3) . ?
C24 C25 1.498(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 C3 100.26(8) . . ?
C1 P1 C14 99.18(8) . . ?
C3 P1 C14 105.89(8) . . ?
C1 N1 C15 126.27(15) . . ?
N2 N1 C1 111.39(14) . . ?
N2 N1 C15 122.00(14) . . ?
N1 C1 P1 119.33(13) . . ?
N1 C1 C2 103.13(15) . . ?
C2 C1 P1 137.52(14) . . ?
N3 N2 N1 107.03(14) . . ?
C1 C2 H2 125.0 . . ?
N3 C2 C1 109.96(15) . . ?
N3 C2 H2 125.0 . . ?
N2 N3 C2 108.47(14) . . ?
C4 C3 P1 116.50(13) . . ?
C8 C3 P1 123.85(14) . . ?
C8 C3 C4 119.01(16) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.38(17) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.43(18) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.64(17) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.22(17) . . ?
C8 C7 H7 119.9 . . ?
C3 C8 H8 119.8 . . ?
C7 C8 C3 120.31(17) . . ?
C7 C8 H8 119.8 . . ?
C10 C9 H9 119.7 . . ?
C10 C9 C14 120.50(17) . . ?
C14 C9 H9 119.7 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.00(18) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.04(19) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.21(18) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.27(18) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 P1 124.46(13) . . ?
C13 C14 P1 116.44(14) . . ?
C13 C14 C9 118.95(17) . . ?
C16 C15 N1 116.57(16) . . ?
C24 C15 N1 119.11(17) . . ?
C24 C15 C16 124.20(17) . . ?
C15 C16 C21 117.53(17) . . ?
C17 C16 C15 123.87(17) . . ?
C17 C16 C21 118.58(17) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.40(17) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 119.99(18) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.30(19) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.03(18) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C16 118.70(18) . . ?
C20 C21 C22 122.97(17) . . ?
C22 C21 C16 118.33(18) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 121.75(17) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 H23 119.2 . . ?
C22 C23 C24 121.64(18) . . ?
C24 C23 H23 119.2 . . ?
C15 C24 C23 116.56(17) . . ?
C15 C24 C25 123.42(16) . . ?
C23 C24 C25 120.00(17) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
P1 C1 C2 N3 179.47(15) . . . . ?
P1 C3 C4 C5 -170.72(15) . . . . ?
P1 C3 C8 C7 170.16(14) . . . . ?
N1 C1 C2 N3 1.3(2) . . . . ?
N1 N2 N3 C2 -0.51(19) . . . . ?
N1 C15 C16 C17 2.9(3) . . . . ?
N1 C15 C16 C21 -175.32(15) . . . . ?
N1 C15 C24 C23 175.67(15) . . . . ?
N1 C15 C24 C25 -2.5(3) . . . . ?
C1 P1 C3 C4 -68.35(15) . . . . ?
C1 P1 C3 C8 120.99(16) . . . . ?
C1 P1 C14 C9 -51.81(16) . . . . ?
C1 P1 C14 C13 123.59(14) . . . . ?
C1 N1 N2 N3 1.4(2) . . . . ?
C1 N1 C15 C16 94.4(2) . . . . ?
C1 N1 C15 C24 -81.8(2) . . . . ?
C1 C2 N3 N2 -0.5(2) . . . . ?
N2 N1 C1 P1 179.78(12) . . . . ?
N2 N1 C1 C2 -1.7(2) . . . . ?
N2 N1 C15 C16 -78.2(2) . . . . ?
N2 N1 C15 C24 105.6(2) . . . . ?
C3 P1 C1 N1 170.58(14) . . . . ?
C3 P1 C1 C2 -7.3(2) . . . . ?
C3 P1 C14 C9 51.70(16) . . . . ?
C3 P1 C14 C13 -132.90(14) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C4 C3 C8 C7 -0.3(3) . . . . ?
C4 C5 C6 C7 -0.7(3) . . . . ?
C5 C6 C7 C8 0.8(3) . . . . ?
C6 C7 C8 C3 -0.3(3) . . . . ?
C8 C3 C4 C5 0.4(3) . . . . ?
C9 C10 C11 C12 0.8(3) . . . . ?
C10 C9 C14 P1 176.42(13) . . . . ?
C10 C9 C14 C13 1.1(3) . . . . ?
C10 C11 C12 C13 0.7(3) . . . . ?
C11 C12 C13 C14 -1.3(3) . . . . ?
C12 C13 C14 P1 -175.24(14) . . . . ?
C12 C13 C14 C9 0.4(3) . . . . ?
C14 P1 C1 N1 -81.30(15) . . . . ?
C14 P1 C1 C2 100.8(2) . . . . ?
C14 P1 C3 C4 -171.06(13) . . . . ?
C14 P1 C3 C8 18.28(17) . . . . ?
C14 C9 C10 C11 -1.8(3) . . . . ?
C15 N1 C1 P1 6.5(2) . . . . ?
C15 N1 C1 C2 -174.93(17) . . . . ?
C15 N1 N2 N3 175.01(15) . . . . ?
C15 C16 C17 C18 -178.13(17) . . . . ?
C15 C16 C21 C20 178.30(16) . . . . ?
C15 C16 C21 C22 -0.7(3) . . . . ?
C16 C15 C24 C23 -0.2(3) . . . . ?
C16 C15 C24 C25 -178.43(16) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
C16 C21 C22 C23 0.4(3) . . . . ?
C17 C16 C21 C20 0.0(3) . . . . ?
C17 C16 C21 C22 -179.05(16) . . . . ?
C17 C18 C19 C20 0.1(3) . . . . ?
C18 C19 C20 C21 0.0(3) . . . . ?
C19 C20 C21 C16 0.0(3) . . . . ?
C19 C20 C21 C22 178.98(19) . . . . ?
C20 C21 C22 C23 -178.58(18) . . . . ?
C21 C16 C17 C18 0.1(3) . . . . ?
C21 C22 C23 C24 0.0(3) . . . . ?
C22 C23 C24 C15 -0.1(3) . . . . ?
C22 C23 C24 C25 178.13(17) . . . . ?
C24 C15 C16 C17 178.90(17) . . . . ?
C24 C15 C16 C21 0.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.197
_oxdiff_exptl_absorpt_empirical_full_min 0.812
####################################################################### 
# 
# 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_(R)-3a
_database_code_depnum_ccdc_archive 'CCDC 2245023'
loop_
_audit_author_name
_audit_author_address
'Yiming Zhao'
;University of Birmingham
United Kingdom
;
_audit_update_record             
;
2023-02-27 deposited with the CCDC.	2023-04-18 downloaded from the CCDC.
;
_audit_creation_date             2023-02-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H28 N3 P'
_chemical_formula_sum            'C21 H28 N3 P'
_chemical_formula_weight         353.43
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C21 H28 N3 P'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.0290(2)
_cell_length_b                   11.9982(2)
_cell_length_c                   18.6439(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2019.73(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12977
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      74.3310
_cell_measurement_theta_min      4.3230
_shelx_estimated_absorpt_T_max   0.865
_shelx_estimated_absorpt_T_min   0.775
_exptl_absorpt_coefficient_mu    1.249
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             760
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -3 11 0.0741
6 0 3 0.0995
-1 3 -11 0.0701
0 -5 -10 0.0587
-5 -2 -2 0.0974
-2 4 9 0.0655
5 3 3 0.1078
5 -1 -5 0.1167
-1 -7 5 0.0655
6 -3 1 0.0998
-1 7 -5 0.0815
1 -6 7 0.0701
-2 1 11 0.0686
0 -2 -12 0.0603
1 2 12 0.0798
-1 8 2 0.0700
3 -6 -3 0.0721
-1 -8 -2 0.0640
-1 -7 -6 0.0546
-2 6 6 0.0588
2 -6 -6 0.0635
0 7 6 0.0668
-6 1 1 0.1004
-1 5 10 0.0543
2 5 8 0.0825
2 -4 10 0.0894
-6 -2 0 0.0913
-1 6 7 0.0588
-1 2 12 0.0632

_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.12
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0290 -3.0064 10.9995 -0.2270 -0.9482 0.1526
5.9879 0.0119 3.0541 -0.0364 -0.3851 -0.9794
-0.9704 3.0042 -11.0084 0.2400 0.9720 0.0158
0.0329 -4.9988 -10.0077 -0.7695 0.7085 -0.0411
-4.9896 -2.0114 -2.0471 -0.2154 0.2408 0.8466
-2.0280 3.9943 8.9887 0.6554 -0.6000 0.3802
4.9859 3.0115 3.0484 0.3555 -0.3017 -0.8488
5.0122 -0.9875 -4.9578 -0.2601 0.2651 -0.8817
-1.0078 -7.0085 4.9849 -0.8021 -0.5193 0.3090
5.9961 -2.9890 1.0504 -0.4429 -0.2832 -0.9623
-0.9910 7.0041 -5.0026 0.8280 0.5668 0.0279
0.9844 -6.0043 7.0042 -0.6741 -0.7085 -0.0196
-2.0312 0.9916 10.9859 0.3041 -0.8211 0.4389
0.0361 -1.9962 -12.0050 -0.4183 0.9296 -0.0999
0.9633 1.9984 12.0139 0.4053 -0.9534 -0.0686
-1.0119 8.0018 2.0001 1.0510 0.0212 0.0882
3.0119 -5.9958 -2.9804 -0.8381 0.0517 -0.4608
-0.9869 -8.0062 -2.0179 -1.0250 0.0264 0.2487
-0.9763 -7.0039 -6.0178 -0.9540 0.3694 0.1943
-2.0211 5.9967 5.9901 0.8665 -0.3178 0.3236
2.0211 -5.9967 -5.9901 -0.8665 0.3178 -0.3236
-0.0231 7.0017 6.0089 0.9669 -0.3456 -0.0259
-6.0002 0.9870 0.9480 0.2179 0.0819 1.0084
-1.0323 4.9966 9.9989 0.7825 -0.6847 0.2095
1.9717 5.0041 8.0250 0.7160 -0.5945 -0.3166
1.9736 -4.0022 10.0159 -0.3931 -0.9349 -0.1821
-5.9948 -2.0144 -0.0555 -0.1748 0.1030 1.0359
-1.0246 5.9985 6.9992 0.8674 -0.4224 0.1656
-1.0355 1.9940 11.9961 0.4312 -0.9058 0.2683

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18927
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.070
_diffrn_reflns_theta_min         4.382
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1768
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -57.00   1.00    1.00    --  -42.56-150.00 166.00   57
  2  ω   -116.00 -11.00   1.00    1.00    --  -42.56 -77.00  60.00  105
  3  ω      1.00  82.00   1.00    1.00    --   42.56 -99.00 -90.00   81
  4  ω     94.00 178.00   1.00    2.06    --  106.63 125.00 -90.00   84
  5  ω     36.00 134.00   1.00    2.06    --  106.63 -61.00  30.00   98
  6  ω     25.00 109.00   1.00    2.06    --  106.63 -94.00-150.00   84
  7  ω     25.00 109.00   1.00    2.06    --  106.63 -94.00 -30.00   84
  8  ω     27.00 152.00   1.00    2.06    --  106.63 -15.00   0.00  125
  9  ω     27.00 152.00   1.00    2.06    --  106.63 -15.00 -60.00  125
 10  ω   -116.00 -11.00   1.00    1.00    --  -42.56 -77.00-150.00  105
 11  ω   -113.00 -16.00   1.00    1.00    --  -42.56 -57.00 -60.00   97
 12  ω     61.00 178.00   1.00    2.06    --  106.63  15.00  90.00  117
 13  ω     83.00 178.00   1.00    2.06    --  106.63  45.00   0.00   95
 14  ω     75.00 178.00   1.00    2.06    --  106.63  77.00-180.00  103
 15  ω     75.00 178.00   1.00    2.06    --  106.63  77.00 120.00  103
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0133708000
_diffrn_orient_matrix_UB_12      0.1261960000
_diffrn_orient_matrix_UB_13      0.0138164000
_diffrn_orient_matrix_UB_21      -0.0231352000
_diffrn_orient_matrix_UB_22      0.0199305000
_diffrn_orient_matrix_UB_23      -0.0808215000
_diffrn_orient_matrix_UB_31      -0.1685986000
_diffrn_orient_matrix_UB_32      -0.0127804000
_diffrn_orient_matrix_UB_33      0.0099359000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.746
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3718
_reflns_number_total             3823
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 
;
 Flack x determined using 1559 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.015(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         3823
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.032
_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)+(0.0443P)²+1.3166P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1006
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.50406(8) 0.48424(5) 0.60727(4) 0.02340(17) Uani 1 1 d . . . . .
N1 N 0.7990(3) 0.43121(19) 0.64211(12) 0.0243(5) Uani 1 1 d . . . . .
C1 C 0.6577(3) 0.3915(2) 0.63186(14) 0.0234(5) Uani 1 1 d . . . . .
N2 N 0.8933(3) 0.3483(2) 0.66045(13) 0.0296(5) Uani 1 1 d . . . . .
C2 C 0.6738(3) 0.2795(2) 0.64614(15) 0.0288(6) Uani 1 1 d . . . . .
H2 H 0.595763 0.226516 0.644567 0.035 Uiso 1 1 calc R U . . .
N3 N 0.8167(3) 0.2553(2) 0.66276(14) 0.0319(6) Uani 1 1 d . . . . .
C3 C 0.3896(3) 0.4807(3) 0.69202(16) 0.0306(6) Uani 1 1 d . . . . .
C4 C 0.4924(4) 0.5230(4) 0.75083(17) 0.0479(8) Uani 1 1 d . . . . .
H4A H 0.536825 0.593830 0.735867 0.072 Uiso 1 1 calc R U . . .
H4B H 0.570840 0.468138 0.759397 0.072 Uiso 1 1 calc R U . . .
H4C H 0.435724 0.534324 0.795063 0.072 Uiso 1 1 calc R U . . .
C5 C 0.2676(5) 0.5678(4) 0.6835(2) 0.0626(13) Uani 1 1 d . . . . .
H5A H 0.311747 0.639497 0.670281 0.094 Uiso 1 1 calc R U . . .
H5B H 0.213774 0.575641 0.728830 0.094 Uiso 1 1 calc R U . . .
H5C H 0.198801 0.544030 0.645755 0.094 Uiso 1 1 calc R U . . .
C6 C 0.3240(6) 0.3700(4) 0.7141(3) 0.0757(16) Uani 1 1 d . . . . .
H6A H 0.403329 0.314780 0.718989 0.114 Uiso 1 1 calc R U . . .
H6B H 0.253508 0.345082 0.677478 0.114 Uiso 1 1 calc R U . . .
H6C H 0.272674 0.378404 0.760073 0.114 Uiso 1 1 calc R U . . .
C7 C 0.4071(3) 0.4049(3) 0.53311(17) 0.0302(6) Uani 1 1 d . . . . .
C8 C 0.5099(5) 0.4150(4) 0.4679(2) 0.0607(11) Uani 1 1 d . . . . .
H8A H 0.537432 0.493219 0.460972 0.091 Uiso 1 1 calc R U . . .
H8B H 0.458526 0.387613 0.425072 0.091 Uiso 1 1 calc R U . . .
H8C H 0.599338 0.370445 0.476018 0.091 Uiso 1 1 calc R U . . .
C9 C 0.3731(8) 0.2833(3) 0.5431(3) 0.086(2) Uani 1 1 d . . . . .
H9A H 0.465268 0.242418 0.551817 0.129 Uiso 1 1 calc R U . . .
H9B H 0.325301 0.254321 0.499716 0.129 Uiso 1 1 calc R U . . .
H9C H 0.306506 0.273980 0.584126 0.129 Uiso 1 1 calc R U . . .
C10 C 0.2676(4) 0.4689(4) 0.5144(2) 0.0550(11) Uani 1 1 d . . . . .
H10A H 0.289887 0.548760 0.512300 0.083 Uiso 1 1 calc R U . . .
H10B H 0.192025 0.455297 0.551083 0.083 Uiso 1 1 calc R U . . .
H10C H 0.230623 0.443964 0.467624 0.083 Uiso 1 1 calc R U . . .
C11 C 0.8564(3) 0.5429(2) 0.63613(16) 0.0249(6) Uani 1 1 d . . . . .
C12 C 0.8883(3) 0.5830(2) 0.56624(16) 0.0260(6) Uani 1 1 d . . . . .
C13 C 0.8664(3) 0.5193(3) 0.50338(15) 0.0296(6) Uani 1 1 d . . . . .
H13 H 0.825719 0.446520 0.506965 0.036 Uiso 1 1 calc R U . . .
C14 C 0.9029(4) 0.5609(3) 0.43770(18) 0.0395(8) Uani 1 1 d . . . . .
H14 H 0.885910 0.517204 0.396014 0.047 Uiso 1 1 calc R U . . .
C15 C 0.9652(5) 0.6677(3) 0.4309(2) 0.0492(10) Uani 1 1 d . . . . .
H15 H 0.990278 0.695722 0.384807 0.059 Uiso 1 1 calc R U . . .
C16 C 0.9899(5) 0.7312(3) 0.4907(2) 0.0460(8) Uani 1 1 d . . . . .
H16 H 1.033441 0.802892 0.485877 0.055 Uiso 1 1 calc R U . . .
C17 C 0.9513(4) 0.6914(3) 0.55931(18) 0.0348(7) Uani 1 1 d . . . . .
C18 C 0.9765(4) 0.7545(3) 0.6226(2) 0.0400(8) Uani 1 1 d . . . . .
H18 H 1.014820 0.828054 0.618847 0.048 Uiso 1 1 calc R U . . .
C19 C 0.9470(3) 0.7117(3) 0.68815(19) 0.0360(8) Uani 1 1 d . . . . .
H19 H 0.966162 0.755730 0.729451 0.043 Uiso 1 1 calc R U . . .
C20 C 0.8880(3) 0.6026(3) 0.69717(17) 0.0298(6) Uani 1 1 d . . . . .
C21 C 0.8724(4) 0.5578(3) 0.77186(17) 0.0399(8) Uani 1 1 d . . . . .
H21A H 0.807149 0.606778 0.799665 0.060 Uiso 1 1 calc R U . . .
H21B H 0.970005 0.554698 0.794729 0.060 Uiso 1 1 calc R U . . .
H21C H 0.829739 0.482766 0.770016 0.060 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
P1 C1 1.836(3) . ?
P1 C3 1.888(3) . ?
P1 C7 1.893(3) . ?
N1 C1 1.375(4) . ?
N1 N2 1.354(3) . ?
N1 C11 1.441(4) . ?
C1 C2 1.378(4) . ?
N2 N3 1.313(4) . ?
C2 H2 0.9500 . ?
C2 N3 1.358(4) . ?
C3 C4 1.524(4) . ?
C3 C5 1.527(5) . ?
C3 C6 1.511(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.534(5) . ?
C7 C9 1.502(5) . ?
C7 C10 1.516(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.419(4) . ?
C11 C20 1.375(4) . ?
C12 C13 1.413(4) . ?
C12 C17 1.425(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.363(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.405(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.369(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.409(5) . ?
C17 C18 1.421(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.352(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.423(5) . ?
C20 C21 1.499(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 C3 101.00(13) . . ?
C1 P1 C7 103.12(13) . . ?
C3 P1 C7 110.29(14) . . ?
C1 N1 C11 130.1(2) . . ?
N2 N1 C1 111.4(2) . . ?
N2 N1 C11 118.5(2) . . ?
N1 C1 P1 121.7(2) . . ?
N1 C1 C2 102.3(2) . . ?
C2 C1 P1 136.0(2) . . ?
N3 N2 N1 107.5(2) . . ?
C1 C2 H2 124.7 . . ?
N3 C2 C1 110.7(3) . . ?
N3 C2 H2 124.7 . . ?
N2 N3 C2 108.1(2) . . ?
C4 C3 P1 105.1(2) . . ?
C4 C3 C5 106.7(3) . . ?
C5 C3 P1 107.0(2) . . ?
C6 C3 P1 117.5(2) . . ?
C6 C3 C4 109.6(4) . . ?
C6 C3 C5 110.3(4) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 P1 105.1(2) . . ?
C9 C7 P1 119.5(3) . . ?
C9 C7 C8 107.3(4) . . ?
C9 C7 C10 110.5(4) . . ?
C10 C7 P1 107.3(2) . . ?
C10 C7 C8 106.3(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N1 117.4(2) . . ?
C20 C11 N1 119.7(3) . . ?
C20 C11 C12 122.8(3) . . ?
C11 C12 C17 118.3(3) . . ?
C13 C12 C11 123.3(3) . . ?
C13 C12 C17 118.3(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.9(3) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.8(3) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.7(3) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C12 119.3(3) . . ?
C16 C17 C18 122.3(3) . . ?
C18 C17 C12 118.4(3) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.1(3) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.0 . . ?
C18 C19 C20 122.0(3) . . ?
C20 C19 H19 119.0 . . ?
C11 C20 C19 117.3(3) . . ?
C11 C20 C21 124.3(3) . . ?
C19 C20 C21 118.3(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
P1 C1 C2 N3 -179.3(2) . . . . ?
N1 C1 C2 N3 -0.8(3) . . . . ?
N1 N2 N3 C2 -0.2(3) . . . . ?
N1 C11 C12 C13 0.1(4) . . . . ?
N1 C11 C12 C17 -177.2(2) . . . . ?
N1 C11 C20 C19 178.9(2) . . . . ?
N1 C11 C20 C21 2.4(4) . . . . ?
C1 P1 C3 C4 59.0(3) . . . . ?
C1 P1 C3 C5 172.2(3) . . . . ?
C1 P1 C3 C6 -63.2(4) . . . . ?
C1 P1 C7 C8 -73.3(3) . . . . ?
C1 P1 C7 C9 47.2(4) . . . . ?
C1 P1 C7 C10 173.9(3) . . . . ?
C1 N1 N2 N3 -0.3(3) . . . . ?
C1 N1 C11 C12 -80.0(4) . . . . ?
C1 N1 C11 C20 104.7(3) . . . . ?
C1 C2 N3 N2 0.7(3) . . . . ?
N2 N1 C1 P1 179.45(19) . . . . ?
N2 N1 C1 C2 0.6(3) . . . . ?
N2 N1 C11 C12 99.9(3) . . . . ?
N2 N1 C11 C20 -75.4(3) . . . . ?
C3 P1 C1 N1 -111.0(2) . . . . ?
C3 P1 C1 C2 67.3(3) . . . . ?
C3 P1 C7 C8 179.5(2) . . . . ?
C3 P1 C7 C9 -60.0(4) . . . . ?
C3 P1 C7 C10 66.7(3) . . . . ?
C7 P1 C1 N1 134.9(2) . . . . ?
C7 P1 C1 C2 -46.7(3) . . . . ?
C7 P1 C3 C4 167.6(2) . . . . ?
C7 P1 C3 C5 -79.3(3) . . . . ?
C7 P1 C3 C6 45.4(4) . . . . ?
C11 N1 C1 P1 -0.6(4) . . . . ?
C11 N1 C1 C2 -179.4(3) . . . . ?
C11 N1 N2 N3 179.8(2) . . . . ?
C11 C12 C13 C14 -178.1(3) . . . . ?
C11 C12 C17 C16 177.3(3) . . . . ?
C11 C12 C17 C18 -1.1(4) . . . . ?
C12 C11 C20 C19 3.8(4) . . . . ?
C12 C11 C20 C21 -172.6(3) . . . . ?
C12 C13 C14 C15 0.9(5) . . . . ?
C12 C17 C18 C19 2.5(5) . . . . ?
C13 C12 C17 C16 -0.2(4) . . . . ?
C13 C12 C17 C18 -178.6(3) . . . . ?
C13 C14 C15 C16 -0.1(6) . . . . ?
C14 C15 C16 C17 -0.9(6) . . . . ?
C15 C16 C17 C12 1.1(6) . . . . ?
C15 C16 C17 C18 179.4(4) . . . . ?
C16 C17 C18 C19 -175.9(3) . . . . ?
C17 C12 C13 C14 -0.8(4) . . . . ?
C17 C18 C19 C20 -0.7(5) . . . . ?
C18 C19 C20 C11 -2.4(4) . . . . ?
C18 C19 C20 C21 174.2(3) . . . . ?
C20 C11 C12 C13 175.2(3) . . . . ?
C20 C11 C12 C17 -2.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.246
_oxdiff_exptl_absorpt_empirical_full_min 0.895
####################################################################### 
# 
# 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_(S)-4a
_database_code_depnum_ccdc_archive 'CCDC 2245024'
loop_
_audit_author_name
_audit_author_address
'Yiming Zhao'
;University of Birmingham
United Kingdom
;
_audit_update_record             
;
2023-02-27 deposited with the CCDC.	2023-04-18 downloaded from the CCDC.
;
_audit_creation_date             2023-02-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H28 Au Cl N3 P, C H2 Cl2'
_chemical_formula_sum            'C22 H30 Au Cl3 N3 P'
_chemical_formula_weight         670.77
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C21 H28 N3 P1 Au1 Cl1'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.81680(10)
_cell_length_b                   15.7486(2)
_cell_length_c                   16.4137(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2537.57(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20712
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.4090
_cell_measurement_theta_min      5.2150
_shelx_estimated_absorpt_T_max   0.289
_shelx_estimated_absorpt_T_min   0.128
_exptl_absorpt_coefficient_mu    14.505
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.577
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -10 1 0.0761
3 9 0 0.0987
-1 -7 7 0.0687
0 7 -8 0.0561
4 0 8 0.0859
3 2 -9 0.0635
1 5 9 0.0903
2 -7 -7 0.0685
5 -2 -7 0.0700
6 -4 2 0.0687
2 -3 10 0.0571
-2 4 9 0.0590
-1 -10 0 0.1005
0 -9 4 0.0668
-5 -4 4 0.0930
-4 4 8 0.0554
-5 5 -4 0.0637
-2 -5 9 0.0673
-5 7 1 0.0554
-6 -2 0 0.0971
-1 9 -4 0.0593
-1 4 -10 0.0509

_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.114
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0000 -10.0000 1.0000 0.1359 0.7432 0.6476
3.0000 9.0000 0.0000 -0.0239 -0.2035 -0.9773
-1.0000 -7.0000 7.0000 -0.5376 0.5308 0.5946
-0.0000 7.0000 -8.0000 0.5802 -0.6747 -0.4900
4.0000 0.0000 8.0000 -0.5229 0.7031 -0.4369
3.0000 2.0000 -9.0000 0.8943 -0.0710 -0.4095
1.0000 5.0000 9.0000 -0.8370 0.0994 -0.5174
2.0000 -7.0000 -7.0000 0.8331 0.4202 0.3585
5.0000 -2.0000 -7.0000 0.8806 0.4565 -0.3179
6.0000 -4.0000 2.0000 0.1685 0.9754 -0.3087
2.0000 -3.0000 10.0000 -0.7367 0.7227 -0.0202
-2.0000 4.0000 9.0000 -0.9558 -0.1766 -0.1419
-1.0000 -10.0000 -0.0000 0.1329 0.4874 0.8524
0.0000 -9.0000 4.0000 -0.1919 0.6670 0.6588
-5.0000 -4.0000 4.0000 -0.5090 -0.1926 0.7830
-4.0000 4.0000 8.0000 -0.9588 -0.4325 0.0628
-5.0000 5.0000 -4.0000 0.0355 -0.9871 0.1425
-2.0000 -5.0000 9.0000 -0.7952 0.3628 0.5351
-5.0000 7.0000 1.0000 -0.4410 -0.9475 -0.0308
-6.0000 -2.0000 0.0000 -0.2377 -0.5520 0.7509
-1.0000 9.0000 -4.0000 0.1463 -0.7790 -0.5587
-1.0000 4.0000 -10.0000 0.7645 -0.6707 -0.1551

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24197
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.074
_diffrn_reflns_theta_min         3.890
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1768
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -129.00  44.00   1.00    1.00    --  -42.56   0.00 -60.00  173
  2  ω     23.00  98.00   1.00    1.00    --   42.56-125.00-180.00   75
  3  ω     83.00 178.00   1.00    1.00    --  106.63  45.00  30.00   95
  4  ω     32.00 130.00   1.00    1.00    --  106.63 -30.00-150.00   98
  5  ω     35.00 118.00   1.00    1.00    --  106.63-125.00 -90.00   83
  6  ω     35.00 118.00   1.00    1.00    --  106.63-125.00-150.00   83
  7  ω     35.00 131.00   1.00    1.00    --  106.63 -45.00  30.00   96
  8  ω     75.00 178.00   1.00    1.00    --  106.63  77.00-180.00  103
  9  ω   -113.00 -16.00   1.00    1.00    --  -42.56 -57.00-150.00   97
 10  ω     13.00 114.00   1.00    1.00    --   42.56  68.00 134.00  101
 11  ω     61.00 178.00   1.00    1.00    --  106.63  15.00 -60.00  117
 12  ω     79.00 177.00   1.00    1.00    --  106.63  61.00 -30.00   98
 13  ω     75.00 178.00   1.00    1.00    --  106.63  77.00  60.00  103
 14  ω     75.00 178.00   1.00    1.00    --  106.63  77.00 120.00  103
 15  ω   -116.00 -51.00   1.00    1.00    --  -42.56 -77.00 -30.00   65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0455713000
_diffrn_orient_matrix_UB_12      -0.0178502000
_diffrn_orient_matrix_UB_13      -0.0881430000
_diffrn_orient_matrix_UB_21      0.1119794000
_diffrn_orient_matrix_UB_22      -0.0599342000
_diffrn_orient_matrix_UB_23      0.0318952000
_diffrn_orient_matrix_UB_31      -0.1000738000
_diffrn_orient_matrix_UB_32      -0.0752278000
_diffrn_orient_matrix_UB_33      -0.0045745000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.763
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                4934
_reflns_number_total             4962
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 
;
 Flack x determined using 2112 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.035(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         4962
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0150
_refine_ls_R_factor_gt           0.0149
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0188P)²+1.6377P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0365
_refine_ls_wR_factor_ref         0.0366
_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:
 C101(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.39532(2) 0.36235(2) 0.36530(2) 0.01045(5) Uani 1 1 d . . . . .
Cl1 Cl 0.62839(8) 0.36059(7) 0.36780(5) 0.02148(18) Uani 1 1 d . . . . .
P1 P 0.16720(8) 0.36038(6) 0.36975(5) 0.00766(15) Uani 1 1 d . . . . .
N1 N 0.1558(3) 0.4809(2) 0.24033(18) 0.0102(6) Uani 1 1 d . . . . .
N2 N 0.0684(3) 0.5177(2) 0.18738(19) 0.0153(7) Uani 1 1 d . . . . .
N3 N -0.0534(3) 0.4864(2) 0.2019(2) 0.0170(7) Uani 1 1 d . . . . .
C1 C 0.0889(4) 0.4240(2) 0.28969(19) 0.0095(7) Uani 1 1 d . . . . .
C2 C -0.0442(4) 0.4295(3) 0.2636(2) 0.0147(8) Uani 1 1 d . . . . .
H2 H -0.118294 0.398223 0.285584 0.018 Uiso 1 1 calc R U . . .
C3 C 0.2968(4) 0.5056(2) 0.2362(2) 0.0110(7) Uani 1 1 d . . . . .
C4 C 0.2427(4) 0.6457(3) 0.3073(2) 0.0210(8) Uani 1 1 d . . . . .
H4A H 0.269293 0.655333 0.364115 0.032 Uiso 1 1 calc R U . . .
H4B H 0.149370 0.623767 0.305425 0.032 Uiso 1 1 calc R U . . .
H4C H 0.247551 0.699373 0.277215 0.032 Uiso 1 1 calc R U . . .
C5 C 0.3381(4) 0.5821(3) 0.2691(2) 0.0151(8) Uani 1 1 d . . . . .
C6 C 0.4789(4) 0.6023(3) 0.2642(2) 0.0192(9) Uani 1 1 d . . . . .
H6 H 0.510266 0.654149 0.287125 0.023 Uiso 1 1 calc R U . . .
C7 C 0.5697(4) 0.5498(3) 0.2278(2) 0.0204(9) Uani 1 1 d . . . . .
H7 H 0.663476 0.564698 0.227228 0.024 Uiso 1 1 calc R U . . .
C8 C 0.5275(4) 0.4731(3) 0.1907(2) 0.0176(8) Uani 1 1 d . . . . .
C9 C 0.6196(4) 0.4188(3) 0.1497(2) 0.0227(9) Uani 1 1 d . . . . .
H9 H 0.713385 0.433317 0.147407 0.027 Uiso 1 1 calc R U . . .
C10 C 0.5756(4) 0.3457(3) 0.1133(2) 0.0243(10) Uani 1 1 d . . . . .
H10 H 0.638886 0.309393 0.086739 0.029 Uiso 1 1 calc R U . . .
C11 C 0.4360(4) 0.3242(3) 0.1152(2) 0.0216(9) Uani 1 1 d . . . . .
H11 H 0.405312 0.274123 0.088767 0.026 Uiso 1 1 calc R U . . .
C12 C 0.3445(4) 0.3751(2) 0.1550(2) 0.0147(8) Uani 1 1 d . . . . .
H12 H 0.251027 0.359625 0.156508 0.018 Uiso 1 1 calc R U . . .
C13 C 0.3878(4) 0.4505(2) 0.19380(19) 0.0123(7) Uani 1 1 d . . . . .
C14 C 0.1026(4) 0.4106(2) 0.46567(18) 0.0116(6) Uani 1 1 d . . . . .
C15 C -0.0504(4) 0.4265(3) 0.4670(3) 0.0225(9) Uani 1 1 d . . . . .
H15A H -0.075760 0.462380 0.420667 0.034 Uiso 1 1 calc R U . . .
H15B H -0.075300 0.455094 0.517915 0.034 Uiso 1 1 calc R U . . .
H15C H -0.098729 0.372151 0.463359 0.034 Uiso 1 1 calc R U . . .
C16 C 0.1426(5) 0.3554(3) 0.5384(2) 0.0276(10) Uani 1 1 d . . . . .
H16A H 0.087332 0.303532 0.538446 0.041 Uiso 1 1 calc R U . . .
H16B H 0.126858 0.386852 0.589006 0.041 Uiso 1 1 calc R U . . .
H16C H 0.239186 0.340238 0.534302 0.041 Uiso 1 1 calc R U . . .
C17 C 0.1763(6) 0.4960(3) 0.4709(3) 0.0367(12) Uani 1 1 d . . . . .
H17A H 0.274886 0.486467 0.472732 0.055 Uiso 1 1 calc R U . . .
H17B H 0.147560 0.525935 0.520408 0.055 Uiso 1 1 calc R U . . .
H17C H 0.153616 0.530433 0.423071 0.055 Uiso 1 1 calc R U . . .
C18 C 0.1053(4) 0.2490(2) 0.35288(19) 0.0107(6) Uani 1 1 d . . . . .
C19 C -0.0438(4) 0.2348(3) 0.3769(2) 0.0182(8) Uani 1 1 d . . . . .
H19A H -0.054204 0.243257 0.435755 0.027 Uiso 1 1 calc R U . . .
H19B H -0.070848 0.176769 0.362698 0.027 Uiso 1 1 calc R U . . .
H19C H -0.101752 0.275314 0.347713 0.027 Uiso 1 1 calc R U . . .
C20 C 0.1964(4) 0.1889(2) 0.4037(2) 0.0174(7) Uani 1 1 d . . . . .
H20A H 0.291704 0.195997 0.387334 0.026 Uiso 1 1 calc R U . . .
H20B H 0.168402 0.129931 0.394382 0.026 Uiso 1 1 calc R U . . .
H20C H 0.186778 0.202555 0.461687 0.026 Uiso 1 1 calc R U . . .
C21 C 0.1270(4) 0.2274(2) 0.2628(2) 0.0150(8) Uani 1 1 d . . . . .
H21A H 0.066974 0.262684 0.229225 0.023 Uiso 1 1 calc R U . . .
H21B H 0.105830 0.167333 0.253644 0.023 Uiso 1 1 calc R U . . .
H21C H 0.222102 0.238313 0.247970 0.023 Uiso 1 1 calc R U . . .
Cl11 Cl 0.4874(2) 0.63559(13) 0.51545(9) 0.0658(5) Uani 1 1 d . . . . .
Cl12 Cl 0.74082(17) 0.61462(9) 0.42364(9) 0.0536(4) Uani 1 1 d . . . . .
C101 C 0.6063(10) 0.5625(3) 0.4747(4) 0.067(2) Uani 1 1 d . . . . .
H10A H 0.644116 0.527383 0.519328 0.080 Uiso 1 1 calc R U . . .
H10B H 0.559144 0.524090 0.436111 0.080 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 Cl1 2.2885(8) . ?
Au1 P1 2.2409(8) . ?
P1 C1 1.822(3) . ?
P1 C14 1.873(3) . ?
P1 C18 1.877(3) . ?
N1 N2 1.352(4) . ?
N1 C1 1.376(5) . ?
N1 C3 1.439(5) . ?
N2 N3 1.315(5) . ?
N3 C2 1.356(5) . ?
C1 C2 1.377(5) . ?
C2 H2 0.9500 . ?
C3 C5 1.382(5) . ?
C3 C13 1.427(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C5 1.507(6) . ?
C5 C6 1.421(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.356(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.414(6) . ?
C8 C9 1.415(6) . ?
C8 C13 1.419(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.366(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.412(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.370(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.411(5) . ?
C14 C15 1.524(6) . ?
C14 C16 1.528(5) . ?
C14 C17 1.529(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.533(5) . ?
C18 C20 1.547(5) . ?
C18 C21 1.532(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
Cl11 C101 1.771(9) . ?
Cl12 C101 1.766(9) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?

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 176.75(3) . . ?
C1 P1 Au1 112.98(12) . . ?
C1 P1 C14 103.38(16) . . ?
C1 P1 C18 105.70(15) . . ?
C14 P1 Au1 111.08(13) . . ?
C14 P1 C18 114.18(16) . . ?
C18 P1 Au1 109.36(12) . . ?
N2 N1 C1 110.8(3) . . ?
N2 N1 C3 117.7(3) . . ?
C1 N1 C3 131.5(3) . . ?
N3 N2 N1 107.4(3) . . ?
N2 N3 C2 108.8(3) . . ?
N1 C1 P1 125.6(3) . . ?
N1 C1 C2 103.2(3) . . ?
C2 C1 P1 131.2(3) . . ?
N3 C2 C1 109.7(3) . . ?
N3 C2 H2 125.1 . . ?
C1 C2 H2 125.1 . . ?
C5 C3 N1 119.9(3) . . ?
C5 C3 C13 122.6(3) . . ?
C13 C3 N1 117.4(3) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
C3 C5 C4 124.1(4) . . ?
C3 C5 C6 117.3(4) . . ?
C6 C5 C4 118.6(4) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.9(4) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.2(4) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C9 122.3(4) . . ?
C7 C8 C13 118.8(4) . . ?
C9 C8 C13 118.9(4) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.1(4) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.9(4) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.5(4) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.6(4) . . ?
C13 C12 H12 119.7 . . ?
C8 C13 C3 118.0(3) . . ?
C12 C13 C3 122.9(4) . . ?
C12 C13 C8 119.1(4) . . ?
C15 C14 P1 114.5(3) . . ?
C15 C14 C16 109.6(3) . . ?
C15 C14 C17 108.8(4) . . ?
C16 C14 P1 109.2(3) . . ?
C16 C14 C17 109.6(4) . . ?
C17 C14 P1 105.0(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 P1 114.0(2) . . ?
C19 C18 C20 108.9(3) . . ?
C20 C18 P1 107.8(2) . . ?
C21 C18 P1 107.8(2) . . ?
C21 C18 C19 110.4(3) . . ?
C21 C18 C20 107.7(3) . . ?
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 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Cl11 C101 H10A 109.3 . . ?
Cl11 C101 H10B 109.3 . . ?
Cl12 C101 Cl11 111.7(3) . . ?
Cl12 C101 H10A 109.3 . . ?
Cl12 C101 H10B 109.3 . . ?
H10A C101 H10B 107.9 . . ?

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 -12.0(3) . . . . ?
Au1 P1 C1 C2 168.9(3) . . . . ?
Au1 P1 C14 C15 169.5(3) . . . . ?
Au1 P1 C14 C16 -67.2(3) . . . . ?
Au1 P1 C14 C17 50.3(3) . . . . ?
Au1 P1 C18 C19 164.4(2) . . . . ?
Au1 P1 C18 C20 43.4(2) . . . . ?
Au1 P1 C18 C21 -72.6(3) . . . . ?
P1 C1 C2 N3 179.6(3) . . . . ?
N1 N2 N3 C2 -0.2(4) . . . . ?
N1 C1 C2 N3 0.4(4) . . . . ?
N1 C3 C5 C4 -2.6(5) . . . . ?
N1 C3 C5 C6 179.1(3) . . . . ?
N1 C3 C13 C8 -178.7(3) . . . . ?
N1 C3 C13 C12 1.4(5) . . . . ?
N2 N1 C1 P1 -179.9(2) . . . . ?
N2 N1 C1 C2 -0.6(4) . . . . ?
N2 N1 C3 C5 77.2(4) . . . . ?
N2 N1 C3 C13 -99.5(4) . . . . ?
N2 N3 C2 C1 -0.1(4) . . . . ?
C1 P1 C14 C15 48.1(3) . . . . ?
C1 P1 C14 C16 171.3(3) . . . . ?
C1 P1 C14 C17 -71.2(3) . . . . ?
C1 P1 C18 C19 -73.7(3) . . . . ?
C1 P1 C18 C20 165.3(2) . . . . ?
C1 P1 C18 C21 49.3(3) . . . . ?
C1 N1 N2 N3 0.5(4) . . . . ?
C1 N1 C3 C5 -103.2(4) . . . . ?
C1 N1 C3 C13 80.0(5) . . . . ?
C3 N1 N2 N3 -179.9(3) . . . . ?
C3 N1 C1 P1 0.6(5) . . . . ?
C3 N1 C1 C2 179.9(4) . . . . ?
C3 C5 C6 C7 1.0(5) . . . . ?
C4 C5 C6 C7 -177.4(3) . . . . ?
C5 C3 C13 C8 4.6(5) . . . . ?
C5 C3 C13 C12 -175.3(3) . . . . ?
C5 C6 C7 C8 1.9(6) . . . . ?
C6 C7 C8 C9 177.5(4) . . . . ?
C6 C7 C8 C13 -1.5(6) . . . . ?
C7 C8 C9 C10 -179.0(4) . . . . ?
C7 C8 C13 C3 -1.6(5) . . . . ?
C7 C8 C13 C12 178.3(3) . . . . ?
C8 C9 C10 C11 1.0(6) . . . . ?
C9 C8 C13 C3 179.3(3) . . . . ?
C9 C8 C13 C12 -0.8(5) . . . . ?
C9 C10 C11 C12 -1.5(6) . . . . ?
C10 C11 C12 C13 0.8(6) . . . . ?
C11 C12 C13 C3 -179.8(3) . . . . ?
C11 C12 C13 C8 0.3(5) . . . . ?
C13 C3 C5 C4 174.0(3) . . . . ?
C13 C3 C5 C6 -4.3(5) . . . . ?
C13 C8 C9 C10 0.1(5) . . . . ?
C14 P1 C1 N1 108.1(3) . . . . ?
C14 P1 C1 C2 -70.9(4) . . . . ?
C14 P1 C18 C19 39.3(3) . . . . ?
C14 P1 C18 C20 -81.8(3) . . . . ?
C14 P1 C18 C21 162.2(2) . . . . ?
C18 P1 C1 N1 -131.6(3) . . . . ?
C18 P1 C1 C2 49.4(4) . . . . ?
C18 P1 C14 C15 -66.3(3) . . . . ?
C18 P1 C14 C16 57.0(3) . . . . ?
C18 P1 C14 C17 174.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.440
_oxdiff_exptl_absorpt_empirical_full_min 0.793
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2245026'
loop_
_audit_author_name
_audit_author_address
'Yiming Zhao'
;University of Birmingham
United Kingdom
;
_audit_update_record             
;
2023-02-27 deposited with the CCDC.	2023-04-18 downloaded from the CCDC.
;
_audit_creation_date             2023-02-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H40 Au Cl N6 P2, C H2 Cl2'
_chemical_formula_sum            'C51 H42 Au Cl3 N6 P2'
_chemical_formula_weight         1104.16
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C25 H20 N3 P1 Au1 Cl1'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.0536(4)
_cell_length_b                   20.6590(7)
_cell_length_c                   18.3903(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.835(3)
_cell_angle_gamma                90
_cell_volume                     4579.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13598
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      29.2020
_cell_measurement_theta_min      2.7880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.502
_exptl_absorpt_correction_T_max  0.700
_exptl_absorpt_correction_T_min  0.422
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2200
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 28 -2 0.0736
11 -20 -10 0.0782
4 -10 23 0.0725
3 -26 11 0.0710
15 -10 -8 0.0752
2 25 13 0.0721
0 -1 26 0.0786
6 16 19 0.0717
12 16 -11 0.0889
4 -19 18 0.0723
4 -7 -25 0.0737
-4 -27 -7 0.0632
-5 3 25 0.0880
12 21 -5 0.0941
-12 -9 -17 0.0408
-16 4 6 0.0794
17 0 4 0.0680
-9 22 -9 0.0620
12 -1 -18 0.0852
-12 1 18 0.0852
5 -28 2 0.0736
12 3 19 0.0656

_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.118
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.9944 27.9819 -1.9972 -0.4067 0.7160 -0.5817
10.9935 -19.9851 -9.9997 0.4829 -0.8934 -0.0280
3.9961 -10.0005 22.9921 0.6471 0.2694 0.6884
2.9950 -25.9855 10.9950 0.4496 -0.4158 0.7961
14.9931 -9.9934 -8.0003 0.6884 -0.6464 -0.3041
2.0018 24.9783 12.9971 0.2322 0.9219 -0.3154
-0.0013 -1.0069 25.9922 0.4538 0.6216 0.6434
5.9988 15.9821 18.9943 0.5812 0.7935 -0.0557
11.9977 15.9898 -10.9977 0.3773 -0.0316 -0.9094
3.9952 -18.9927 17.9931 0.5958 -0.0799 0.7778
3.9986 -6.9885 -24.9935 -0.1951 -0.8493 -0.5261
-4.0015 -26.9782 -6.9987 -0.2256 -0.7963 0.5509
-4.9988 2.9915 24.9935 0.1583 0.7625 0.6418
11.9981 20.9845 -4.9992 0.4615 0.2426 -0.8822
-11.9956 -8.9865 -16.9937 -0.8891 -0.4898 0.0792
-15.9934 3.9984 6.0008 -0.7521 0.4598 0.4185
16.9931 -0.0043 3.9963 0.9619 -0.1243 -0.2957
-8.9932 21.9889 -8.9949 -0.7144 0.4446 -0.5176
11.9959 -0.9962 -17.9965 0.3226 -0.6306 -0.6823
-11.9959 0.9962 17.9965 -0.3226 0.6306 0.6823
4.9944 -27.9819 1.9972 0.4067 -0.7160 0.5817
11.9947 2.9901 18.9928 0.9472 0.3895 0.1076

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26819
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.425
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1768
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  46.00   1.00   42.91    --   11.55  77.00 120.00   67
  2  ω     63.00  88.00   1.00   42.91    --   11.55  77.00 120.00   25
  3  ω     36.00  79.00   1.00   42.91    --   11.55 178.00  30.00   43
  4  ω    -19.00   7.00   1.00   42.91    --   11.55  77.00-150.00   26
  5  ω     -6.00  86.00   1.00   42.91    --   11.55  38.00  30.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0525368000
_diffrn_orient_matrix_UB_12      -0.0039218000
_diffrn_orient_matrix_UB_13      0.0173087000
_diffrn_orient_matrix_UB_21      -0.0131603000
_diffrn_orient_matrix_UB_22      0.0250136000
_diffrn_orient_matrix_UB_23      0.0248829000
_diffrn_orient_matrix_UB_31      -0.0230171000
_diffrn_orient_matrix_UB_32      -0.0231955000
_diffrn_orient_matrix_UB_33      0.0238533000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7534
_reflns_number_total             8687
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.245
_refine_diff_density_min         -1.900
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         8687
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0384P)²+1.9629P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0840
_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:
 C101(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C27(H27), C30(H30), C31(H31), C32(H32), C33(H33), C35(H35),
 C36(H36), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C46(H46), C47(H47),
  C48(H48), C49(H49), C50(H50)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.22867(2) 0.59472(2) 0.77595(2) 0.01537(7) Uani 1 1 d . . . . .
Cl1 Cl 0.06687(9) 0.63681(5) 0.85791(6) 0.0265(3) Uani 1 1 d . . . . .
P1 P 0.17523(8) 0.61352(5) 0.65731(6) 0.0144(2) Uani 1 1 d . . . . .
P2 P 0.35563(8) 0.55809(5) 0.86113(6) 0.0139(2) Uani 1 1 d . . . . .
N1 N 0.0310(3) 0.50673(16) 0.64857(19) 0.0149(7) Uani 1 1 d . . . . .
N2 N -0.0687(3) 0.48761(17) 0.6212(2) 0.0206(8) Uani 1 1 d . . . . .
N3 N -0.1114(3) 0.53728(17) 0.5859(2) 0.0226(8) Uani 1 1 d . . . . .
N4 N 0.4543(3) 0.67857(16) 0.89531(18) 0.0162(7) Uani 1 1 d . . . . .
N5 N 0.4861(3) 0.71634(17) 0.95238(19) 0.0212(8) Uani 1 1 d . . . . .
N6 N 0.4639(3) 0.68373(17) 1.01176(19) 0.0223(8) Uani 1 1 d . . . . .
C1 C -0.0392(3) 0.5876(2) 0.5901(2) 0.0177(9) Uani 1 1 d . . . . .
H1 H -0.050450 0.629120 0.568923 0.021 Uiso 1 1 calc R U . . .
C2 C 0.0526(3) 0.56900(19) 0.6299(2) 0.0141(9) Uani 1 1 d . . . . .
C3 C 0.0967(3) 0.46311(19) 0.6924(2) 0.0155(9) Uani 1 1 d . . . . .
C4 C 0.1828(3) 0.42790(19) 0.6579(2) 0.0155(9) Uani 1 1 d . . . . .
C5 C 0.2014(3) 0.4302(2) 0.5827(2) 0.0191(9) Uani 1 1 d . . . . .
H5 H 0.157837 0.458158 0.552795 0.023 Uiso 1 1 calc R U . . .
C6 C 0.2818(3) 0.3926(2) 0.5520(3) 0.0246(10) Uani 1 1 d . . . . .
H6 H 0.293047 0.394414 0.501054 0.029 Uiso 1 1 calc R U . . .
C7 C 0.3477(3) 0.3512(2) 0.5954(3) 0.0284(11) Uani 1 1 d . . . . .
H7 H 0.403232 0.325158 0.573786 0.034 Uiso 1 1 calc R U . . .
C8 C 0.3317(3) 0.3487(2) 0.6683(3) 0.0275(11) Uani 1 1 d . . . . .
H8 H 0.377768 0.321365 0.697291 0.033 Uiso 1 1 calc R U . . .
C9 C 0.2484(3) 0.3855(2) 0.7022(3) 0.0205(9) Uani 1 1 d . . . . .
C10 C 0.2264(3) 0.3816(2) 0.7762(2) 0.0228(10) Uani 1 1 d . . . . .
H10 H 0.271759 0.354855 0.806404 0.027 Uiso 1 1 calc R U . . .
C11 C 0.1409(4) 0.4154(2) 0.8066(2) 0.0220(10) Uani 1 1 d . . . . .
H11 H 0.127250 0.411201 0.857082 0.026 Uiso 1 1 calc R U . . .
C12 C 0.0725(3) 0.45660(19) 0.7637(2) 0.0172(9) Uani 1 1 d . . . . .
C13 C -0.0260(3) 0.4886(2) 0.7974(2) 0.0243(10) Uani 1 1 d . . . . .
H13A H -0.041765 0.529480 0.772207 0.036 Uiso 1 1 calc R U . . .
H13B H -0.009878 0.497363 0.848893 0.036 Uiso 1 1 calc R U . . .
H13C H -0.090575 0.460020 0.793206 0.036 Uiso 1 1 calc R U . . .
C14 C 0.1389(3) 0.69761(19) 0.6375(2) 0.0166(9) Uani 1 1 d . . . . .
C15 C 0.0791(3) 0.7313(2) 0.6895(3) 0.0251(10) Uani 1 1 d . . . . .
H15 H 0.054833 0.710061 0.732291 0.030 Uiso 1 1 calc R U . . .
C16 C 0.0553(4) 0.7960(2) 0.6780(3) 0.0330(12) Uani 1 1 d . . . . .
H16 H 0.015008 0.819564 0.713219 0.040 Uiso 1 1 calc R U . . .
C17 C 0.0900(4) 0.8268(2) 0.6152(3) 0.0331(12) Uani 1 1 d . . . . .
H17 H 0.072781 0.871117 0.607367 0.040 Uiso 1 1 calc R U . . .
C18 C 0.1493(4) 0.7932(2) 0.5645(3) 0.0302(11) Uani 1 1 d . . . . .
H18 H 0.172945 0.814344 0.521551 0.036 Uiso 1 1 calc R U . . .
C19 C 0.1747(3) 0.7285(2) 0.5755(2) 0.0224(10) Uani 1 1 d . . . . .
H19 H 0.216458 0.705500 0.540518 0.027 Uiso 1 1 calc R U . . .
C20 C 0.2765(3) 0.59304(18) 0.5891(2) 0.0148(9) Uani 1 1 d . . . . .
C21 C 0.2445(3) 0.5781(2) 0.5183(2) 0.0192(9) Uani 1 1 d . . . . .
H21 H 0.168076 0.576033 0.505154 0.023 Uiso 1 1 calc R U . . .
C22 C 0.3249(4) 0.5663(2) 0.4669(2) 0.0229(10) Uani 1 1 d . . . . .
H22 H 0.303854 0.555825 0.418346 0.027 Uiso 1 1 calc R U . . .
C23 C 0.4359(4) 0.5698(2) 0.4865(3) 0.0305(12) Uani 1 1 d . . . . .
H23 H 0.490950 0.561716 0.451178 0.037 Uiso 1 1 calc R U . . .
C24 C 0.4673(4) 0.5850(2) 0.5569(3) 0.0289(11) Uani 1 1 d . . . . .
H24 H 0.543835 0.587566 0.569606 0.035 Uiso 1 1 calc R U . . .
C25 C 0.3885(3) 0.59654(19) 0.6092(3) 0.0210(10) Uani 1 1 d . . . . .
H25 H 0.410054 0.606642 0.657757 0.025 Uiso 1 1 calc R U . . .
C26 C 0.4120(3) 0.62122(19) 0.9194(2) 0.0153(9) Uani 1 1 d . . . . .
C27 C 0.4184(3) 0.6266(2) 0.9930(2) 0.0176(9) Uani 1 1 d . . . . .
H27 H 0.394275 0.594630 1.026331 0.021 Uiso 1 1 calc R U . . .
C28 C 0.4608(3) 0.70367(19) 0.8226(2) 0.0170(9) Uani 1 1 d . . . . .
C29 C 0.5586(3) 0.6902(2) 0.7820(2) 0.0208(10) Uani 1 1 d . . . . .
C30 C 0.6517(4) 0.6571(2) 0.8118(3) 0.0290(11) Uani 1 1 d . . . . .
H30 H 0.649754 0.640773 0.860033 0.035 Uiso 1 1 calc R U . . .
C31 C 0.7448(4) 0.6488(3) 0.7706(3) 0.0426(14) Uani 1 1 d . . . . .
H31 H 0.808063 0.627608 0.790834 0.051 Uiso 1 1 calc R U . . .
C32 C 0.7468(5) 0.6716(3) 0.6986(3) 0.0494(15) Uani 1 1 d . . . . .
H32 H 0.810935 0.664636 0.670191 0.059 Uiso 1 1 calc R U . . .
C33 C 0.6592(5) 0.7031(2) 0.6693(3) 0.0415(14) Uani 1 1 d . . . . .
H33 H 0.662691 0.718378 0.620619 0.050 Uiso 1 1 calc R U . . .
C34 C 0.5618(4) 0.7140(2) 0.7098(2) 0.0253(10) Uani 1 1 d . . . . .
C35 C 0.4722(4) 0.7504(2) 0.6828(2) 0.0297(11) Uani 1 1 d . . . . .
H35 H 0.473292 0.765329 0.633923 0.036 Uiso 1 1 calc R U . . .
C36 C 0.3835(4) 0.7648(2) 0.7250(3) 0.0278(11) Uani 1 1 d . . . . .
H36 H 0.324889 0.790325 0.705254 0.033 Uiso 1 1 calc R U . . .
C37 C 0.3770(3) 0.7425(2) 0.7974(2) 0.0199(9) Uani 1 1 d . . . . .
C38 C 0.2817(4) 0.7628(2) 0.8441(3) 0.0308(11) Uani 1 1 d . . . . .
H38A H 0.247496 0.724349 0.865519 0.046 Uiso 1 1 calc R U . . .
H38B H 0.226544 0.785834 0.814197 0.046 Uiso 1 1 calc R U . . .
H38C H 0.308969 0.791359 0.882926 0.046 Uiso 1 1 calc R U . . .
C39 C 0.2979(3) 0.50255(19) 0.9275(2) 0.0153(9) Uani 1 1 d . . . . .
C40 C 0.2030(3) 0.5217(2) 0.9644(2) 0.0183(9) Uani 1 1 d . . . . .
H40 H 0.173677 0.563988 0.957682 0.022 Uiso 1 1 calc R U . . .
C41 C 0.1517(3) 0.4786(2) 1.0109(2) 0.0241(10) Uani 1 1 d . . . . .
H41 H 0.088205 0.492028 1.036869 0.029 Uiso 1 1 calc R U . . .
C42 C 0.1915(4) 0.4166(2) 1.0199(2) 0.0240(10) Uani 1 1 d . . . . .
H42 H 0.154693 0.387301 1.051253 0.029 Uiso 1 1 calc R U . . .
C43 C 0.2854(3) 0.3968(2) 0.9831(2) 0.0201(10) Uani 1 1 d . . . . .
H43 H 0.313256 0.354103 0.989220 0.024 Uiso 1 1 calc R U . . .
C44 C 0.3383(3) 0.4400(2) 0.9372(2) 0.0166(9) Uani 1 1 d . . . . .
H44 H 0.402769 0.426633 0.912101 0.020 Uiso 1 1 calc R U . . .
C45 C 0.4763(3) 0.51672(19) 0.8250(2) 0.0138(9) Uani 1 1 d . . . . .
C46 C 0.4665(3) 0.4891(2) 0.7561(2) 0.0197(9) Uani 1 1 d . . . . .
H46 H 0.399604 0.493739 0.728664 0.024 Uiso 1 1 calc R U . . .
C47 C 0.5553(4) 0.4547(2) 0.7277(2) 0.0251(10) Uani 1 1 d . . . . .
H47 H 0.549140 0.435917 0.680676 0.030 Uiso 1 1 calc R U . . .
C48 C 0.6520(3) 0.4478(2) 0.7678(3) 0.0264(11) Uani 1 1 d . . . . .
H48 H 0.712601 0.424652 0.747989 0.032 Uiso 1 1 calc R U . . .
C49 C 0.6616(3) 0.4743(2) 0.8368(3) 0.0238(10) Uani 1 1 d . . . . .
H49 H 0.728448 0.469296 0.864211 0.029 Uiso 1 1 calc R U . . .
C50 C 0.5733(3) 0.5083(2) 0.8655(2) 0.0175(9) Uani 1 1 d . . . . .
H50 H 0.579152 0.525826 0.913179 0.021 Uiso 1 1 calc R U . . .
Cl11 Cl -0.13068(10) 0.75456(6) 1.00689(8) 0.0389(3) Uani 1 1 d . . . . .
Cl12 Cl 0.02302(9) 0.82407(6) 0.91233(7) 0.0353(3) Uani 1 1 d . . . . .
C101 C -0.0866(4) 0.7671(2) 0.9162(3) 0.0354(13) Uani 1 1 d . . . . .
H10A H -0.061656 0.725456 0.895522 0.042 Uiso 1 1 calc R U . . .
H10B H -0.150075 0.782837 0.886312 0.042 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 Cl1 2.6300(10) . ?
Au1 P1 2.2991(11) . ?
Au1 P2 2.3018(11) . ?
P1 C2 1.807(4) . ?
P1 C14 1.827(4) . ?
P1 C20 1.813(4) . ?
P2 C26 1.814(4) . ?
P2 C39 1.821(4) . ?
P2 C45 1.820(4) . ?
N1 N2 1.355(5) . ?
N1 C2 1.358(5) . ?
N1 C3 1.439(5) . ?
N2 N3 1.316(5) . ?
N3 C1 1.358(5) . ?
N4 N5 1.358(5) . ?
N4 C26 1.366(5) . ?
N4 C28 1.438(5) . ?
N5 N6 1.314(5) . ?
N6 C27 1.344(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.373(6) . ?
C3 C4 1.425(5) . ?
C3 C12 1.354(6) . ?
C4 C5 1.405(6) . ?
C4 C9 1.427(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.370(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.407(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.358(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.413(6) . ?
C9 C10 1.393(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.371(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.415(6) . ?
C12 C13 1.502(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.392(6) . ?
C14 C19 1.382(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.372(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(6) . ?
C20 C25 1.396(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.359(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.432(6) . ?
C28 C37 1.365(6) . ?
C29 C30 1.417(6) . ?
C29 C34 1.416(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.374(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.406(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.347(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.418(6) . ?
C34 C35 1.402(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.363(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.413(6) . ?
C37 C38 1.503(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.396(5) . ?
C39 C44 1.392(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.385(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.378(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.389(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.389(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.392(6) . ?
C45 C50 1.389(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.393(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.377(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.385(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.386(6) . ?
C50 H50 0.9500 . ?
Cl11 C101 1.776(5) . ?
Cl12 C101 1.772(5) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?

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 106.75(4) . . ?
P1 Au1 P2 151.13(4) . . ?
P2 Au1 Cl1 102.11(4) . . ?
C2 P1 Au1 113.29(14) . . ?
C2 P1 C14 103.65(18) . . ?
C2 P1 C20 104.18(19) . . ?
C14 P1 Au1 114.37(14) . . ?
C20 P1 Au1 115.77(14) . . ?
C20 P1 C14 104.25(18) . . ?
C26 P2 Au1 113.91(14) . . ?
C26 P2 C39 101.58(19) . . ?
C26 P2 C45 104.99(18) . . ?
C39 P2 Au1 114.00(13) . . ?
C45 P2 Au1 115.63(14) . . ?
C45 P2 C39 105.29(18) . . ?
N2 N1 C2 110.8(3) . . ?
N2 N1 C3 120.2(3) . . ?
C2 N1 C3 129.0(3) . . ?
N3 N2 N1 107.1(3) . . ?
N2 N3 C1 108.9(3) . . ?
N5 N4 C26 110.5(3) . . ?
N5 N4 C28 119.6(3) . . ?
C26 N4 C28 129.8(3) . . ?
N6 N5 N4 106.8(3) . . ?
N5 N6 C27 108.9(4) . . ?
N3 C1 H1 125.5 . . ?
N3 C1 C2 109.0(4) . . ?
C2 C1 H1 125.5 . . ?
N1 C2 P1 124.8(3) . . ?
N1 C2 C1 104.2(3) . . ?
C1 C2 P1 131.0(3) . . ?
C4 C3 N1 117.9(4) . . ?
C12 C3 N1 118.7(3) . . ?
C12 C3 C4 123.3(4) . . ?
C3 C4 C9 117.3(4) . . ?
C5 C4 C3 123.3(4) . . ?
C5 C4 C9 119.2(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.6(4) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.6(4) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.7(4) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 119.1 . . ?
C7 C8 C9 121.8(4) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 C4 118.0(4) . . ?
C10 C9 C4 118.9(4) . . ?
C10 C9 C8 123.1(4) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.5(4) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.0(4) . . ?
C12 C11 H11 119.5 . . ?
C3 C12 C11 117.9(4) . . ?
C3 C12 C13 122.6(4) . . ?
C11 C12 C13 119.5(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 P1 117.6(3) . . ?
C19 C14 P1 121.8(3) . . ?
C19 C14 C15 120.5(4) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 119.0(4) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.4(4) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(4) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.3(4) . . ?
C19 C18 H18 119.8 . . ?
C14 C19 C18 119.7(4) . . ?
C14 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C21 C20 P1 121.3(3) . . ?
C21 C20 C25 120.9(4) . . ?
C25 C20 P1 117.6(3) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.4(4) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(4) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.5(4) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.7(4) . . ?
C25 C24 H24 119.7 . . ?
C20 C25 H25 120.7 . . ?
C24 C25 C20 118.6(4) . . ?
C24 C25 H25 120.7 . . ?
N4 C26 P2 124.8(3) . . ?
C27 C26 P2 131.5(3) . . ?
C27 C26 N4 103.6(3) . . ?
N6 C27 C26 110.2(4) . . ?
N6 C27 H27 124.9 . . ?
C26 C27 H27 124.9 . . ?
C29 C28 N4 118.1(4) . . ?
C37 C28 N4 118.5(4) . . ?
C37 C28 C29 123.3(4) . . ?
C30 C29 C28 123.1(4) . . ?
C34 C29 C28 117.0(4) . . ?
C34 C29 C30 119.9(4) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.7(5) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.2(5) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.0(5) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 H33 119.5 . . ?
C32 C33 C34 121.1(5) . . ?
C34 C33 H33 119.5 . . ?
C29 C34 C33 118.2(4) . . ?
C35 C34 C29 119.2(4) . . ?
C35 C34 C33 122.5(4) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 C34 121.4(4) . . ?
C36 C35 H35 119.3 . . ?
C35 C36 H36 119.3 . . ?
C35 C36 C37 121.4(4) . . ?
C37 C36 H36 119.3 . . ?
C28 C37 C36 117.3(4) . . ?
C28 C37 C38 122.6(4) . . ?
C36 C37 C38 120.1(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 P2 118.1(3) . . ?
C44 C39 P2 122.3(3) . . ?
C44 C39 C40 119.2(4) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.6(4) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 119.5 . . ?
C42 C41 C40 121.0(4) . . ?
C42 C41 H41 119.5 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.0(4) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.3 . . ?
C42 C43 C44 119.5(4) . . ?
C44 C43 H43 120.3 . . ?
C39 C44 H44 119.6 . . ?
C43 C44 C39 120.7(4) . . ?
C43 C44 H44 119.6 . . ?
C46 C45 P2 117.8(3) . . ?
C50 C45 P2 122.3(3) . . ?
C50 C45 C46 119.7(4) . . ?
C45 C46 H46 120.2 . . ?
C45 C46 C47 119.7(4) . . ?
C47 C46 H46 120.2 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.1(4) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 119.7 . . ?
C47 C48 C49 120.5(4) . . ?
C49 C48 H48 119.7 . . ?
C48 C49 H49 120.2 . . ?
C48 C49 C50 119.7(4) . . ?
C50 C49 H49 120.2 . . ?
C45 C50 H50 119.9 . . ?
C49 C50 C45 120.3(4) . . ?
C49 C50 H50 119.9 . . ?
Cl11 C101 H10A 109.3 . . ?
Cl11 C101 H10B 109.3 . . ?
Cl12 C101 Cl11 111.6(3) . . ?
Cl12 C101 H10A 109.3 . . ?
Cl12 C101 H10B 109.3 . . ?
H10A C101 H10B 108.0 . . ?

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 C2 N1 -40.5(4) . . . . ?
Au1 P1 C2 C1 136.9(4) . . . . ?
Au1 P1 C14 C15 -40.1(4) . . . . ?
Au1 P1 C14 C19 136.1(3) . . . . ?
Au1 P1 C20 C21 155.0(3) . . . . ?
Au1 P1 C20 C25 -28.7(4) . . . . ?
Au1 P2 C26 N4 -49.3(4) . . . . ?
Au1 P2 C26 C27 126.8(4) . . . . ?
Au1 P2 C39 C40 -52.0(4) . . . . ?
Au1 P2 C39 C44 121.4(3) . . . . ?
Au1 P2 C45 C46 -23.2(4) . . . . ?
Au1 P2 C45 C50 161.3(3) . . . . ?
P1 C14 C15 C16 176.6(4) . . . . ?
P1 C14 C19 C18 -177.1(3) . . . . ?
P1 C20 C21 C22 176.4(3) . . . . ?
P1 C20 C25 C24 -176.1(3) . . . . ?
P2 C26 C27 N6 -177.7(3) . . . . ?
P2 C39 C40 C41 174.8(3) . . . . ?
P2 C39 C44 C43 -173.6(3) . . . . ?
P2 C45 C46 C47 -177.3(3) . . . . ?
P2 C45 C50 C49 177.6(3) . . . . ?
N1 N2 N3 C1 0.4(4) . . . . ?
N1 C3 C4 C5 -4.7(6) . . . . ?
N1 C3 C4 C9 179.1(3) . . . . ?
N1 C3 C12 C11 -177.5(3) . . . . ?
N1 C3 C12 C13 5.4(6) . . . . ?
N2 N1 C2 P1 178.4(3) . . . . ?
N2 N1 C2 C1 0.4(4) . . . . ?
N2 N1 C3 C4 97.4(4) . . . . ?
N2 N1 C3 C12 -81.4(5) . . . . ?
N2 N3 C1 C2 -0.2(5) . . . . ?
N3 C1 C2 P1 -178.0(3) . . . . ?
N3 C1 C2 N1 -0.2(4) . . . . ?
N4 N5 N6 C27 -0.3(4) . . . . ?
N4 C26 C27 N6 -1.0(4) . . . . ?
N4 C28 C29 C30 -4.3(6) . . . . ?
N4 C28 C29 C34 178.4(4) . . . . ?
N4 C28 C37 C36 -178.0(4) . . . . ?
N4 C28 C37 C38 3.3(6) . . . . ?
N5 N4 C26 P2 177.8(3) . . . . ?
N5 N4 C26 C27 0.8(4) . . . . ?
N5 N4 C28 C29 94.3(4) . . . . ?
N5 N4 C28 C37 -81.6(5) . . . . ?
N5 N6 C27 C26 0.8(5) . . . . ?
C2 P1 C14 C15 83.7(4) . . . . ?
C2 P1 C14 C19 -100.0(4) . . . . ?
C2 P1 C20 C21 30.0(4) . . . . ?
C2 P1 C20 C25 -153.8(3) . . . . ?
C2 N1 N2 N3 -0.6(4) . . . . ?
C2 N1 C3 C4 -84.4(5) . . . . ?
C2 N1 C3 C12 96.8(5) . . . . ?
C3 N1 N2 N3 178.0(3) . . . . ?
C3 N1 C2 P1 0.1(6) . . . . ?
C3 N1 C2 C1 -177.9(4) . . . . ?
C3 C4 C5 C6 -176.5(4) . . . . ?
C3 C4 C9 C8 178.0(4) . . . . ?
C3 C4 C9 C10 -1.1(6) . . . . ?
C4 C3 C12 C11 3.8(6) . . . . ?
C4 C3 C12 C13 -173.3(4) . . . . ?
C4 C5 C6 C7 -0.4(6) . . . . ?
C4 C9 C10 C11 2.6(6) . . . . ?
C5 C4 C9 C8 1.6(6) . . . . ?
C5 C4 C9 C10 -177.5(4) . . . . ?
C5 C6 C7 C8 -0.1(7) . . . . ?
C6 C7 C8 C9 1.5(7) . . . . ?
C7 C8 C9 C4 -2.2(6) . . . . ?
C7 C8 C9 C10 176.8(4) . . . . ?
C8 C9 C10 C11 -176.4(4) . . . . ?
C9 C4 C5 C6 -0.3(6) . . . . ?
C9 C10 C11 C12 -1.0(6) . . . . ?
C10 C11 C12 C3 -2.2(6) . . . . ?
C10 C11 C12 C13 175.0(4) . . . . ?
C12 C3 C4 C5 174.0(4) . . . . ?
C12 C3 C4 C9 -2.2(6) . . . . ?
C14 P1 C2 N1 -165.0(3) . . . . ?
C14 P1 C2 C1 12.4(4) . . . . ?
C14 P1 C20 C21 -78.4(4) . . . . ?
C14 P1 C20 C25 97.8(3) . . . . ?
C14 C15 C16 C17 0.5(7) . . . . ?
C15 C14 C19 C18 -0.9(7) . . . . ?
C15 C16 C17 C18 -0.7(8) . . . . ?
C16 C17 C18 C19 0.0(8) . . . . ?
C17 C18 C19 C14 0.8(7) . . . . ?
C19 C14 C15 C16 0.3(7) . . . . ?
C20 P1 C2 N1 86.2(4) . . . . ?
C20 P1 C2 C1 -96.4(4) . . . . ?
C20 P1 C14 C15 -167.5(3) . . . . ?
C20 P1 C14 C19 8.7(4) . . . . ?
C20 C21 C22 C23 -0.4(6) . . . . ?
C21 C20 C25 C24 0.2(6) . . . . ?
C21 C22 C23 C24 0.0(7) . . . . ?
C22 C23 C24 C25 0.4(7) . . . . ?
C23 C24 C25 C20 -0.5(7) . . . . ?
C25 C20 C21 C22 0.3(6) . . . . ?
C26 P2 C39 C40 70.9(4) . . . . ?
C26 P2 C39 C44 -115.6(4) . . . . ?
C26 P2 C45 C46 -149.6(3) . . . . ?
C26 P2 C45 C50 34.8(4) . . . . ?
C26 N4 N5 N6 -0.3(4) . . . . ?
C26 N4 C28 C29 -91.1(5) . . . . ?
C26 N4 C28 C37 93.1(5) . . . . ?
C28 N4 N5 N6 175.3(3) . . . . ?
C28 N4 C26 P2 2.7(6) . . . . ?
C28 N4 C26 C27 -174.2(4) . . . . ?
C28 C29 C30 C31 -176.7(4) . . . . ?
C28 C29 C34 C33 177.9(4) . . . . ?
C28 C29 C34 C35 1.7(6) . . . . ?
C29 C28 C37 C36 6.4(6) . . . . ?
C29 C28 C37 C38 -172.3(4) . . . . ?
C29 C30 C31 C32 -1.5(8) . . . . ?
C29 C34 C35 C36 1.8(7) . . . . ?
C30 C29 C34 C33 0.6(6) . . . . ?
C30 C29 C34 C35 -175.7(4) . . . . ?
C30 C31 C32 C33 1.6(9) . . . . ?
C31 C32 C33 C34 -0.5(9) . . . . ?
C32 C33 C34 C29 -0.6(7) . . . . ?
C32 C33 C34 C35 175.6(5) . . . . ?
C33 C34 C35 C36 -174.3(4) . . . . ?
C34 C29 C30 C31 0.5(7) . . . . ?
C34 C35 C36 C37 -1.3(7) . . . . ?
C35 C36 C37 C28 -2.7(6) . . . . ?
C35 C36 C37 C38 176.0(4) . . . . ?
C37 C28 C29 C30 171.3(4) . . . . ?
C37 C28 C29 C34 -5.9(6) . . . . ?
C39 P2 C26 N4 -172.4(3) . . . . ?
C39 P2 C26 C27 3.7(4) . . . . ?
C39 P2 C45 C46 103.6(3) . . . . ?
C39 P2 C45 C50 -71.9(4) . . . . ?
C39 C40 C41 C42 -1.6(7) . . . . ?
C40 C39 C44 C43 -0.2(6) . . . . ?
C40 C41 C42 C43 1.1(7) . . . . ?
C41 C42 C43 C44 -0.2(7) . . . . ?
C42 C43 C44 C39 -0.3(6) . . . . ?
C44 C39 C40 C41 1.1(6) . . . . ?
C45 P2 C26 N4 78.2(4) . . . . ?
C45 P2 C26 C27 -105.7(4) . . . . ?
C45 P2 C39 C40 -179.8(3) . . . . ?
C45 P2 C39 C44 -6.4(4) . . . . ?
C45 C46 C47 C48 0.3(6) . . . . ?
C46 C45 C50 C49 2.1(6) . . . . ?
C46 C47 C48 C49 0.7(7) . . . . ?
C47 C48 C49 C50 -0.2(7) . . . . ?
C48 C49 C50 C45 -1.2(6) . . . . ?
C50 C45 C46 C47 -1.7(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.354
_oxdiff_exptl_absorpt_empirical_full_min 0.696
####################################################################### 
# 
# 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_(S)-10a
_database_code_depnum_ccdc_archive 'CCDC 2245028'
loop_
_audit_author_name
_audit_author_address
'Yiming Zhao'
;University of Birmingham
United Kingdom
;
_audit_update_record             
;
2023-02-27 deposited with the CCDC.	2023-04-18 downloaded from the CCDC.
;
_audit_creation_date             2023-02-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H22 Au Cl N3 O4 P, C H2 Cl2'
_chemical_formula_sum            'C31 H24 Au Cl3 N3 O4 P'
_chemical_formula_weight         836.82
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H22 Au1 N3 O4 P1 Cl1'
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 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'

_cell_length_a                   26.2701(5)
_cell_length_b                   8.49110(10)
_cell_length_c                   14.8812(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.340(2)
_cell_angle_gamma                90
_cell_volume                     3185.36(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22216
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.6020
_cell_measurement_theta_min      5.2650
_shelx_estimated_absorpt_T_max   0.568
_shelx_estimated_absorpt_T_min   0.160
_exptl_absorpt_coefficient_mu    11.809
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1632
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 4 5 0.1206
3 -1 -9 0.1087
-1 -2 -9 0.1121
4 -1 8 0.0759
-4 5 5 0.1296
-7 4 -4 0.0919
13 1 4 0.0697
17 -1 -2 0.0507
-16 1 3 0.0415
16 -2 -4 0.0557
16 2 -5 0.0408
-15 -2 5 0.0099
2 -4 6 0.0700
-1 2 -8 0.0968
0 0 9 0.0868
-15 2 0 0.0652
17 1 -2 0.0311
16 0 -6 0.0360
2 4 -6 0.0877
-7 3 8 0.1019
-16 2 2 0.0590

_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.054
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
3.9943 3.9990 5.0016 -0.1353 -0.4548 0.8520
3.0082 -0.9974 -8.9971 -0.0799 -0.2603 -0.9139
-0.9920 -1.9977 -8.9983 0.1105 -0.0634 -1.0465
3.9958 -1.0018 7.9968 -0.4044 0.4653 0.7593
-4.0085 4.9983 5.0014 0.3789 -0.5353 0.8180
-7.0018 4.0005 -3.9964 0.6513 -0.7373 -0.1792
12.9995 1.0000 4.0008 -0.7814 -0.1111 0.6481
17.0065 -0.9981 -1.9980 -1.0113 -0.0933 -0.0361
-16.0070 0.9979 2.9977 0.9370 0.1268 0.1476
16.0085 -1.9976 -3.9981 -0.9658 -0.0120 -0.3223
16.0063 2.0026 -4.9948 -0.7724 -0.6875 -0.1115
-15.0060 -2.0025 4.9949 0.7136 0.6778 0.1254
1.9990 -4.0014 5.9950 -0.3890 0.8723 0.3050
-0.9958 2.0020 -7.9957 0.2727 -0.6524 -0.6405
-0.0067 -0.0024 8.9967 -0.1407 0.3892 0.8784
-15.0053 1.9987 -0.0003 0.9696 -0.1707 -0.0542
17.0050 1.0019 -1.9965 -0.9224 -0.4094 0.1181
16.0085 0.0029 -5.9959 -0.8456 -0.4146 -0.3633
2.0020 4.0017 -5.9946 0.1542 -0.9111 -0.2494
-7.0100 2.9973 7.9985 0.4193 -0.0603 0.9149
-16.0070 1.9981 1.9989 0.9971 -0.0745 0.1271

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30626
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.108
_diffrn_reflns_theta_min         3.507
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1768
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -20.00   1.00    1.00    --  -42.31 -38.00-120.00   95
  2  ω    -69.00  28.00   1.00    1.00    --  -42.31  57.00   0.00   97
  3  ω   -112.00 -16.00   1.00    1.00    --  -42.31 -57.00-150.00   96
  4  ω     23.00  97.00   1.00    1.00    --   42.31-125.00-120.00   74
  5  ω     23.00  97.00   1.00    1.00    --   42.31-125.00  60.00   74
  6  ω      1.00  82.00   1.00    1.00    --   42.31 -99.00  90.00   81
  7  ω     37.00 132.00   1.00    1.89    --  107.88 -45.00   0.00   95
  8  ω     33.00 132.00   1.00    1.89    --  107.88 -30.00  90.00   99
  9  ω     62.00 178.00   1.00    1.89    --  107.88  15.00 -90.00  116
 10  ω     84.00 178.00   1.00    1.89    --  107.88  30.00 -60.00   94
 11  ω     80.00 178.00   1.00    1.89    --  107.88  61.00  30.00   98
 12  ω     37.00 132.00   1.00    1.89    --  107.88 -45.00 150.00   95
 13  ω     28.00 143.00   1.00    1.89    --  107.88 -89.00  47.00  115
 14  ω     38.00 135.00   1.00    1.89    --  107.88 -61.00 -90.00   97
 15  ω     32.00 112.00   1.00    1.89    --  107.88-108.00 -38.00   80
 16  ω     36.00 118.00   1.00    1.89    --  107.88-125.00 -90.00   82
 17  ω   -112.00 -16.00   1.00    1.00    --  -42.31 -57.00 120.00   96
 18  ω   -112.00 -16.00   1.00    1.00    --  -42.31 -57.00  30.00   96
 19  ω   -116.00 -11.00   1.00    1.00    --  -42.31 -77.00 -60.00  105
 20  ω   -112.00 -16.00   1.00    1.00    --  -42.31 -57.00 -30.00   96
 21  ω    -30.00  65.00   1.00    1.00    --   42.31 -38.00-180.00   95
 22  ω     84.00 178.00   1.00    1.89    --  107.88  45.00  90.00   94
 23  ω     80.00 178.00   1.00    1.89    --  107.88  61.00 -60.00   98
 24  ω     84.00 178.00   1.00    1.89    --  107.88  30.00 150.00   94
 25  ω     80.00 178.00   1.00    1.89    --  107.88  61.00-120.00   98
 26  ω     80.00 178.00   1.00    1.89    --  107.88  61.00   0.00   98
 27  ω     84.00 178.00   1.00    1.89    --  107.88  45.00-180.00   94
 28  ω     76.00 178.00   1.00    1.89    --  107.88  77.00 120.00  102
 29  ω     80.00 178.00   1.00    1.89    --  107.88  61.00  60.00   98
 30  ω     76.00 178.00   1.00    1.89    --  107.88  77.00  90.00  102
 31  ω     80.00 178.00   1.00    1.89    --  107.88  61.00 -30.00   98
 32  ω   -116.00 -11.00   1.00    1.00    --  -42.31 -77.00-180.00  105
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0587016000
_diffrn_orient_matrix_UB_12      0.0444136000
_diffrn_orient_matrix_UB_13      -0.0156737000
_diffrn_orient_matrix_UB_21      -0.0096865000
_diffrn_orient_matrix_UB_22      -0.1580978000
_diffrn_orient_matrix_UB_23      0.0432150000
_diffrn_orient_matrix_UB_31      0.0138720000
_diffrn_orient_matrix_UB_32      0.0770443000
_diffrn_orient_matrix_UB_33      0.0976706000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.853
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                6122
_reflns_number_total             6231
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.180
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 
;
 Flack x determined using 2771 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.038(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         6231
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0202
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0328P)²+2.1908P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0526
_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:
 C101(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C14(H14), C15(H15), C17(H17), C18(H18),
 C19(H19), C20(H20), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.35988(2) 0.50497(3) 0.64894(2) 0.02370(6) Uani 1 1 d . . . . .
Cl1 Cl 0.42377(5) 0.57415(18) 0.58023(12) 0.0410(3) Uani 1 1 d . . . . .
P1 P 0.29899(5) 0.42792(14) 0.71341(9) 0.0195(2) Uani 1 1 d . . . . .
O1 O 0.45355(16) 0.3970(5) 0.8512(3) 0.0365(9) Uani 1 1 d . . . . .
O2 O 0.32439(16) 0.6371(4) 0.9648(3) 0.0313(8) Uani 1 1 d . . . . .
O3 O 0.26021(13) 0.5694(4) 0.7217(2) 0.0212(7) Uani 1 1 d . . . . .
O4 O 0.25976(13) 0.2913(4) 0.6616(2) 0.0202(6) Uani 1 1 d . . . . .
N1 N 0.36121(18) 0.3828(5) 0.8971(3) 0.0242(9) Uani 1 1 d . . . . .
N2 N 0.3702(2) 0.2810(5) 0.9697(3) 0.0341(11) Uani 1 1 d . . . . .
N3 N 0.3355(2) 0.1648(5) 0.9437(3) 0.0347(11) Uani 1 1 d . . . . .
C1 C 0.32002(19) 0.3320(5) 0.8254(3) 0.0218(9) Uani 1 1 d . . . . .
C2 C 0.3046(2) 0.1934(6) 0.8556(4) 0.0263(10) Uani 1 1 d . . . . .
H2 H 0.276755 0.127555 0.820660 0.032 Uiso 1 1 calc R U . . .
C3 C 0.38955(19) 0.5275(7) 0.9050(3) 0.0264(11) Uani 1 1 d . . . . .
C4 C 0.4368(2) 0.5349(7) 0.8790(4) 0.0317(13) Uani 1 1 d . . . . .
C5 C 0.4625(2) 0.6784(9) 0.8830(4) 0.0386(14) Uani 1 1 d . . . . .
H5 H 0.493932 0.686848 0.863831 0.046 Uiso 1 1 calc R U . . .
C6 C 0.4413(3) 0.8108(7) 0.9156(4) 0.0414(14) Uani 1 1 d . . . . .
H6 H 0.459119 0.908903 0.918354 0.050 Uiso 1 1 calc R U . . .
C7 C 0.3958(2) 0.8044(7) 0.9438(4) 0.0352(12) Uani 1 1 d . . . . .
H7 H 0.382748 0.896147 0.966436 0.042 Uiso 1 1 calc R U . . .
C8 C 0.3691(2) 0.6615(7) 0.9388(4) 0.0277(12) Uani 1 1 d . . . . .
C9 C 0.5023(2) 0.4007(9) 0.8264(5) 0.0475(16) Uani 1 1 d . . . . .
H9A H 0.498468 0.469966 0.772215 0.071 Uiso 1 1 calc R U . . .
H9B H 0.511226 0.294085 0.810590 0.071 Uiso 1 1 calc R U . . .
H9C H 0.530674 0.440570 0.879354 0.071 Uiso 1 1 calc R U . . .
C11 C 0.3063(3) 0.7649(7) 1.0111(5) 0.0418(14) Uani 1 1 d . . . . .
H11A H 0.296740 0.854606 0.968147 0.063 Uiso 1 1 calc R U . . .
H11B H 0.334587 0.796142 1.066579 0.063 Uiso 1 1 calc R U . . .
H11C H 0.275135 0.731218 1.030003 0.063 Uiso 1 1 calc R U . . .
C12 C 0.17161(18) 0.4723(4) 0.6604(3) 0.0190(10) Uani 1 1 d . . . . .
C13 C 0.20961(19) 0.5417(4) 0.7318(3) 0.0208(10) Uani 1 1 d . . . . .
C14 C 0.2002(2) 0.5925(6) 0.8156(4) 0.0257(10) Uani 1 1 d . . . . .
H14 H 0.227825 0.639934 0.863212 0.031 Uiso 1 1 calc R U . . .
C15 C 0.1511(2) 0.5732(6) 0.8279(4) 0.0279(10) Uani 1 1 d . . . . .
H15 H 0.143880 0.613733 0.882513 0.033 Uiso 1 1 calc R U . . .
C16 C 0.11078(18) 0.4929(8) 0.7598(3) 0.0243(9) Uani 1 1 d . . . . .
C17 C 0.0607(2) 0.4611(6) 0.7746(4) 0.0318(12) Uani 1 1 d . . . . .
H17 H 0.053319 0.498391 0.829823 0.038 Uiso 1 1 calc R U . . .
C18 C 0.0227(2) 0.3770(7) 0.7098(4) 0.0357(13) Uani 1 1 d . . . . .
H18 H -0.010695 0.356369 0.720206 0.043 Uiso 1 1 calc R U . . .
C19 C 0.0337(2) 0.3219(7) 0.6287(4) 0.0336(12) Uani 1 1 d . . . . .
H19 H 0.007569 0.261961 0.584900 0.040 Uiso 1 1 calc R U . . .
C20 C 0.0812(2) 0.3522(6) 0.6107(4) 0.0268(10) Uani 1 1 d . . . . .
H20 H 0.087496 0.314295 0.554717 0.032 Uiso 1 1 calc R U . . .
C21 C 0.12104(19) 0.4407(6) 0.6760(3) 0.0214(9) Uani 1 1 d . . . . .
C22 C 0.18303(17) 0.4301(5) 0.5704(3) 0.0183(8) Uani 1 1 d . . . . .
C23 C 0.15213(16) 0.4871(7) 0.4808(3) 0.0194(9) Uani 1 1 d . . . . .
C24 C 0.10974(18) 0.5955(5) 0.4696(3) 0.0214(9) Uani 1 1 d . . . . .
H24 H 0.100218 0.631303 0.523195 0.026 Uiso 1 1 calc R U . . .
C25 C 0.0825(2) 0.6489(6) 0.3831(4) 0.0276(10) Uani 1 1 d . . . . .
H25 H 0.054338 0.722083 0.377104 0.033 Uiso 1 1 calc R U . . .
C26 C 0.0955(2) 0.5967(6) 0.3022(4) 0.0294(11) Uani 1 1 d . . . . .
H26 H 0.075733 0.632895 0.242094 0.035 Uiso 1 1 calc R U . . .
C27 C 0.13653(18) 0.4944(9) 0.3105(3) 0.0267(10) Uani 1 1 d . . . . .
H27 H 0.145284 0.460344 0.255913 0.032 Uiso 1 1 calc R U . . .
C28 C 0.16639(19) 0.4380(6) 0.3995(3) 0.0208(9) Uani 1 1 d . . . . .
C29 C 0.2106(2) 0.3382(6) 0.4072(4) 0.0233(10) Uani 1 1 d . . . . .
H29 H 0.219252 0.304601 0.352378 0.028 Uiso 1 1 calc R U . . .
C30 C 0.24115(19) 0.2896(6) 0.4941(4) 0.0232(10) Uani 1 1 d . . . . .
H30 H 0.271473 0.225062 0.500284 0.028 Uiso 1 1 calc R U . . .
C31 C 0.22626(18) 0.3381(5) 0.5729(3) 0.0201(9) Uani 1 1 d . . . . .
Cl11 Cl 0.31663(7) 0.4686(2) 0.34140(15) 0.0605(5) Uani 1 1 d . . . . .
Cl12 Cl 0.37060(8) 0.5086(4) 0.19792(15) 0.0740(5) Uani 1 1 d . . . . .
C101 C 0.3762(3) 0.4453(8) 0.3125(5) 0.0454(15) Uani 1 1 d . . . . .
H10A H 0.386613 0.332956 0.318600 0.055 Uiso 1 1 calc R U . . .
H10B H 0.404377 0.506516 0.356854 0.055 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 Cl1 2.2745(13) . ?
Au1 P1 2.1841(12) . ?
P1 O3 1.602(4) . ?
P1 O4 1.599(3) . ?
P1 C1 1.796(5) . ?
O1 C4 1.356(7) . ?
O1 C9 1.430(8) . ?
O2 C8 1.352(7) . ?
O2 C11 1.436(7) . ?
O3 C13 1.399(5) . ?
O4 C31 1.422(6) . ?
N1 N2 1.351(6) . ?
N1 C1 1.359(7) . ?
N1 C3 1.424(7) . ?
N2 N3 1.325(7) . ?
N3 C2 1.356(7) . ?
C1 C2 1.362(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.401(8) . ?
C3 C8 1.411(8) . ?
C4 C5 1.386(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.376(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(8) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.370(7) . ?
C12 C21 1.437(6) . ?
C12 C22 1.495(6) . ?
C13 C14 1.405(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.362(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.418(8) . ?
C16 C17 1.420(7) . ?
C16 C21 1.419(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.376(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.398(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.372(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.426(7) . ?
C22 C23 1.437(6) . ?
C22 C31 1.370(7) . ?
C23 C24 1.418(7) . ?
C23 C28 1.425(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.364(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.413(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.362(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.419(7) . ?
C28 C29 1.416(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.379(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.398(7) . ?
Cl11 C101 1.746(7) . ?
Cl12 C101 1.753(8) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?

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 177.52(6) . . ?
O3 P1 Au1 111.68(13) . . ?
O3 P1 C1 107.7(2) . . ?
O4 P1 Au1 117.24(14) . . ?
O4 P1 O3 104.09(18) . . ?
O4 P1 C1 96.1(2) . . ?
C1 P1 Au1 118.12(16) . . ?
C4 O1 C9 116.8(5) . . ?
C8 O2 C11 116.9(5) . . ?
C13 O3 P1 121.8(3) . . ?
C31 O4 P1 113.1(3) . . ?
N2 N1 C1 110.2(4) . . ?
N2 N1 C3 121.1(5) . . ?
C1 N1 C3 128.4(4) . . ?
N3 N2 N1 107.0(4) . . ?
N2 N3 C2 108.9(4) . . ?
N1 C1 P1 123.6(4) . . ?
N1 C1 C2 105.1(4) . . ?
C2 C1 P1 131.0(4) . . ?
N3 C2 C1 108.7(5) . . ?
N3 C2 H2 125.6 . . ?
C1 C2 H2 125.6 . . ?
C4 C3 N1 120.0(5) . . ?
C4 C3 C8 121.2(5) . . ?
C8 C3 N1 118.8(4) . . ?
O1 C4 C3 115.7(5) . . ?
O1 C4 C5 125.2(5) . . ?
C5 C4 C3 119.0(6) . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 119.1(6) . . ?
C6 C5 H5 120.5 . . ?
C5 C6 H6 118.7 . . ?
C7 C6 C5 122.5(6) . . ?
C7 C6 H6 118.7 . . ?
C6 C7 H7 120.5 . . ?
C6 C7 C8 119.1(6) . . ?
C8 C7 H7 120.5 . . ?
O2 C8 C3 115.3(5) . . ?
O2 C8 C7 125.7(6) . . ?
C7 C8 C3 119.1(5) . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C21 117.4(4) . . ?
C13 C12 C22 120.8(4) . . ?
C21 C12 C22 121.8(4) . . ?
O3 C13 C14 117.0(4) . . ?
C12 C13 O3 119.7(4) . . ?
C12 C13 C14 123.3(4) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.5(5) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.5(5) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C17 121.3(5) . . ?
C15 C16 C21 119.3(4) . . ?
C21 C16 C17 119.4(5) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.7(5) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.6(5) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.2 . . ?
C20 C19 C18 121.7(6) . . ?
C20 C19 H19 119.2 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0(5) . . ?
C21 C20 H20 120.0 . . ?
C16 C21 C12 119.8(4) . . ?
C16 C21 C20 118.6(4) . . ?
C20 C21 C12 121.6(4) . . ?
C23 C22 C12 123.2(4) . . ?
C31 C22 C12 119.1(4) . . ?
C31 C22 C23 117.7(4) . . ?
C24 C23 C22 123.2(4) . . ?
C24 C23 C28 118.4(4) . . ?
C28 C23 C22 118.3(4) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.9(5) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.8(5) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.9(5) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.5 . . ?
C26 C27 C28 121.1(5) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 C23 119.0(5) . . ?
C29 C28 C23 120.8(4) . . ?
C29 C28 C27 120.2(5) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.1(4) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.9 . . ?
C29 C30 C31 118.2(4) . . ?
C31 C30 H30 120.9 . . ?
C22 C31 O4 118.4(4) . . ?
C22 C31 C30 124.8(5) . . ?
C30 C31 O4 116.7(4) . . ?
Cl11 C101 Cl12 111.7(4) . . ?
Cl11 C101 H10A 109.3 . . ?
Cl11 C101 H10B 109.3 . . ?
Cl12 C101 H10A 109.3 . . ?
Cl12 C101 H10B 109.3 . . ?
H10A C101 H10B 107.9 . . ?

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 O3 C13 159.2(3) . . . . ?
Au1 P1 O4 C31 -66.0(3) . . . . ?
Au1 P1 C1 N1 43.7(5) . . . . ?
Au1 P1 C1 C2 -128.9(5) . . . . ?
P1 O3 C13 C12 -65.8(5) . . . . ?
P1 O3 C13 C14 116.2(4) . . . . ?
P1 O4 C31 C22 -77.8(4) . . . . ?
P1 O4 C31 C30 100.3(4) . . . . ?
P1 C1 C2 N3 174.6(4) . . . . ?
O1 C4 C5 C6 -178.3(5) . . . . ?
O3 P1 O4 C31 57.9(3) . . . . ?
O3 P1 C1 N1 -83.9(4) . . . . ?
O3 P1 C1 C2 103.5(5) . . . . ?
O3 C13 C14 C15 177.9(4) . . . . ?
O4 P1 O3 C13 31.8(4) . . . . ?
O4 P1 C1 N1 169.2(4) . . . . ?
O4 P1 C1 C2 -3.4(5) . . . . ?
N1 N2 N3 C2 -0.3(6) . . . . ?
N1 C1 C2 N3 1.0(6) . . . . ?
N1 C3 C4 O1 -2.8(7) . . . . ?
N1 C3 C4 C5 177.0(5) . . . . ?
N1 C3 C8 O2 2.6(8) . . . . ?
N1 C3 C8 C7 -178.0(5) . . . . ?
N2 N1 C1 P1 -175.4(4) . . . . ?
N2 N1 C1 C2 -1.2(6) . . . . ?
N2 N1 C3 C4 91.6(6) . . . . ?
N2 N1 C3 C8 -88.5(6) . . . . ?
N2 N3 C2 C1 -0.4(6) . . . . ?
C1 P1 O3 C13 -69.5(4) . . . . ?
C1 P1 O4 C31 167.9(3) . . . . ?
C1 N1 N2 N3 0.9(6) . . . . ?
C1 N1 C3 C4 -95.0(6) . . . . ?
C1 N1 C3 C8 84.9(7) . . . . ?
C3 N1 N2 N3 175.4(5) . . . . ?
C3 N1 C1 P1 10.7(7) . . . . ?
C3 N1 C1 C2 -175.1(5) . . . . ?
C3 C4 C5 C6 2.0(8) . . . . ?
C4 C3 C8 O2 -177.5(4) . . . . ?
C4 C3 C8 C7 1.9(8) . . . . ?
C4 C5 C6 C7 -0.2(9) . . . . ?
C5 C6 C7 C8 -0.8(9) . . . . ?
C6 C7 C8 O2 179.4(5) . . . . ?
C6 C7 C8 C3 0.0(8) . . . . ?
C8 C3 C4 O1 177.4(5) . . . . ?
C8 C3 C4 C5 -2.9(8) . . . . ?
C9 O1 C4 C3 -178.6(5) . . . . ?
C9 O1 C4 C5 1.6(8) . . . . ?
C11 O2 C8 C3 172.0(5) . . . . ?
C11 O2 C8 C7 -7.4(8) . . . . ?
C12 C13 C14 C15 -0.1(7) . . . . ?
C12 C22 C23 C24 3.5(7) . . . . ?
C12 C22 C23 C28 -179.5(4) . . . . ?
C12 C22 C31 O4 -2.3(6) . . . . ?
C12 C22 C31 C30 179.6(4) . . . . ?
C13 C12 C21 C16 5.1(6) . . . . ?
C13 C12 C21 C20 -172.4(4) . . . . ?
C13 C12 C22 C23 -123.2(5) . . . . ?
C13 C12 C22 C31 53.9(6) . . . . ?
C13 C14 C15 C16 4.3(8) . . . . ?
C14 C15 C16 C17 175.2(5) . . . . ?
C14 C15 C16 C21 -3.6(8) . . . . ?
C15 C16 C17 C18 -177.0(5) . . . . ?
C15 C16 C21 C12 -1.2(8) . . . . ?
C15 C16 C21 C20 176.4(5) . . . . ?
C16 C17 C18 C19 0.1(8) . . . . ?
C17 C16 C21 C12 180.0(5) . . . . ?
C17 C16 C21 C20 -2.4(8) . . . . ?
C17 C18 C19 C20 -1.3(9) . . . . ?
C18 C19 C20 C21 0.6(9) . . . . ?
C19 C20 C21 C12 178.8(5) . . . . ?
C19 C20 C21 C16 1.3(8) . . . . ?
C21 C12 C13 O3 177.5(4) . . . . ?
C21 C12 C13 C14 -4.6(6) . . . . ?
C21 C12 C22 C23 57.5(6) . . . . ?
C21 C12 C22 C31 -125.4(5) . . . . ?
C21 C16 C17 C18 1.7(8) . . . . ?
C22 C12 C13 O3 -1.9(6) . . . . ?
C22 C12 C13 C14 176.0(4) . . . . ?
C22 C12 C21 C16 -175.5(5) . . . . ?
C22 C12 C21 C20 6.9(7) . . . . ?
C22 C23 C24 C25 178.4(5) . . . . ?
C22 C23 C28 C27 -179.5(5) . . . . ?
C22 C23 C28 C29 -1.3(7) . . . . ?
C23 C22 C31 O4 174.9(4) . . . . ?
C23 C22 C31 C30 -3.1(7) . . . . ?
C23 C24 C25 C26 0.5(7) . . . . ?
C23 C28 C29 C30 -1.3(7) . . . . ?
C24 C23 C28 C27 -2.3(7) . . . . ?
C24 C23 C28 C29 175.8(4) . . . . ?
C24 C25 C26 C27 -1.4(8) . . . . ?
C25 C26 C27 C28 0.4(8) . . . . ?
C26 C27 C28 C23 1.4(8) . . . . ?
C26 C27 C28 C29 -176.7(5) . . . . ?
C27 C28 C29 C30 176.8(5) . . . . ?
C28 C23 C24 C25 1.4(7) . . . . ?
C28 C29 C30 C31 1.7(7) . . . . ?
C29 C30 C31 O4 -177.6(4) . . . . ?
C29 C30 C31 C22 0.5(7) . . . . ?
C31 C22 C23 C24 -173.6(4) . . . . ?
C31 C22 C23 C28 3.4(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.395
_oxdiff_exptl_absorpt_empirical_full_min 0.683
####################################################################### 
# 
# 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_rac-8
_database_code_depnum_ccdc_archive 'CCDC 2245027'
loop_
_audit_author_name
_audit_author_address
'Yiming Zhao'
;University of Birmingham
United Kingdom
;
_audit_update_record             
;
2023-03-01 deposited with the CCDC.	2023-04-18 downloaded from the CCDC.
;
_audit_creation_date             2023-02-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H24 Au Cl N3 O2 P'
_chemical_formula_sum            'C20 H24 Au Cl N3 O2 P'
_chemical_formula_weight         601.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H24 N3 O2 P1 Au1 Cl1'
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.4932(6)
_cell_length_b                   9.6541(2)
_cell_length_c                   18.0703(8)
_cell_angle_alpha                90
_cell_angle_beta                 110.974(5)
_cell_angle_gamma                90
_cell_volume                     2197.96(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16129
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      74.8360
_cell_measurement_theta_min      5.0270
_shelx_estimated_absorpt_T_max   0.476
_shelx_estimated_absorpt_T_min   0.308
_exptl_absorpt_coefficient_mu    14.552
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
9 0 -7 0.0538
2 -5 -8 0.0293
4 1 8 0.0265
-2 -1 -10 0.0277
-7 -1 -4 0.0397
-2 0 12 0.0364
2 0 -12 0.0364
-2 4 -7 0.0342
4 3 -10 0.0415
-9 1 3 0.0481
8 -2 0 0.0473
0 6 4 0.0425
-8 -3 4 0.0372
7 4 -5 0.0498
-7 3 7 0.0483
-1 -6 0 0.0361
3 -5 3 0.0249
1 -5 4 0.0212
4 -1 -11 0.0357
-1 2 11 0.0366
2 6 -3 0.0345
1 4 9 0.0378

_exptl_crystal_size_max          0.106
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
9.0129 -0.0029 -6.9965 0.0384 -0.0021 1.0570
1.9932 -4.9963 -7.9954 0.2694 0.9471 0.3642
4.0141 0.9935 7.9883 0.5082 -0.8654 0.2149
-2.0115 -0.9939 -9.9870 -0.5242 0.8955 0.0304
-7.0173 -0.9932 -3.9916 -0.4288 0.7516 -0.6060
-1.9960 -0.0040 11.9860 0.5692 -0.7172 -0.4784
1.9960 0.0040 -11.9860 -0.5692 0.7172 0.4784
-2.0041 4.0032 -6.9865 -0.9757 0.1846 -0.0186
4.0045 3.0008 -9.9872 -0.7344 0.1696 0.6430
-9.0144 1.0044 3.0024 -0.3831 0.1760 -0.9595
8.0133 -2.0048 -0.0065 0.6252 -0.2276 0.7860
0.0091 5.9964 4.0001 -0.5196 -0.8806 -0.0681
-8.0162 -2.9955 3.9971 0.2134 0.4575 -0.9003
7.0146 3.9963 -4.9944 -0.4395 -0.4360 0.8285
-7.0057 3.0007 6.9979 -0.3142 -0.4081 -0.8458
-1.0084 -5.9975 -0.0045 0.6936 0.6594 -0.1245
3.0024 -5.0018 2.9901 0.9252 0.1376 0.2070
0.9991 -5.0009 3.9901 0.8859 0.1762 -0.0149
3.9995 -0.9975 -10.9893 -0.2958 0.6421 0.6495
-0.9926 1.9952 10.9884 0.3142 -0.9041 -0.3474
2.0084 5.9982 -2.9923 -0.8122 -0.5069 0.2937
1.0122 3.9941 8.9914 0.0512 -1.0759 -0.0938

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0778
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38943
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.250
_diffrn_reflns_theta_min         3.548
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1768
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -121.00  -5.00   1.00    3.09    --  -42.06 -19.00 -60.00  116
  2  ω   -115.00 -20.00   1.00    3.09    --  -42.06 -38.00   0.00   95
  3  ω    -65.00  31.00   1.00    3.09    --  -42.06  38.00 120.00   96
  4  ω    -92.00  -2.00   1.00    3.09    --  -42.06 125.00 -60.00   90
  5  ω     23.00  97.00   1.00    3.09    --   42.06-125.00-150.00   74
  6  ω     36.00 118.00   1.00   12.34    --  107.88-125.00-180.00   82
  7  ω     33.00 132.00   1.00   12.34    --  107.88 -30.00-180.00   99
  8  ω     94.00 178.00   1.00   12.34    --  107.88 125.00-180.00   84
  9  ω     94.00 178.00   1.00   12.34    --  107.88 125.00-150.00   84
 10  ω     33.00 132.00   1.00   12.34    --  107.88 -30.00 120.00   99
 11  ω     27.00 110.00   1.00   12.34    --  107.88 -94.00-180.00   83
 12  ω     36.00 118.00   1.00   12.34    --  107.88-125.00  60.00   82
 13  ω     62.00 178.00   1.00   12.34    --  107.88  15.00 150.00  116
 14  ω     31.00 112.00   1.00   12.34    --  107.88-106.00-100.00   81
 15  ω     33.00 132.00   1.00   12.34    --  107.88 -30.00 -90.00   99
 16  ω     38.00 135.00   1.00   12.34    --  107.88 -61.00-120.00   97
 17  ω     33.00 132.00   1.00   12.34    --  107.88 -30.00  30.00   99
 18  ω   -112.00 -15.00   1.00    3.09    --  -42.06 -57.00-120.00   97
 19  ω   -116.00 -11.00   1.00    3.09    --  -42.06 -77.00   0.00  105
 20  ω   -112.00 -15.00   1.00    3.09    --  -42.06 -57.00 150.00   97
 21  ω   -116.00 -11.00   1.00    3.09    --  -42.06 -77.00 120.00  105
 22  ω      1.00  82.00   1.00    3.09    --   42.06 -99.00-120.00   81
 23  ω     84.00 178.00   1.00   12.34    --  107.88  30.00-120.00   94
 24  ω     80.00 178.00   1.00   12.34    --  107.88  61.00 150.00   98
 25  ω     62.00 178.00   1.00   12.34    --  107.88  15.00   0.00  116
 26  ω     80.00 178.00   1.00   12.34    --  107.88  61.00   0.00   98
 27  ω     84.00 178.00   1.00   12.34    --  107.88  45.00 -90.00   94
 28  ω     80.00 178.00   1.00   12.34    --  107.88  61.00-180.00   98
 29  ω     80.00 178.00   1.00   12.34    --  107.88  61.00 120.00   98
 30  ω     80.00 178.00   1.00   12.34    --  107.88  61.00 -30.00   98
 31  ω     76.00 178.00   1.00   12.34    --  107.88  77.00  60.00  102
 32  ω     76.00 178.00   1.00   12.34    --  107.88  77.00  30.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0471418000
_diffrn_orient_matrix_UB_12      -0.1236111000
_diffrn_orient_matrix_UB_13      0.0552968000
_diffrn_orient_matrix_UB_21      -0.0536868000
_diffrn_orient_matrix_UB_22      -0.1008659000
_diffrn_orient_matrix_UB_23      -0.0688106000
_diffrn_orient_matrix_UB_31      0.0991003000
_diffrn_orient_matrix_UB_32      0.0041092000
_diffrn_orient_matrix_UB_33      -0.0234116000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3714
_reflns_number_total             4019
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.898
_refine_diff_density_min         -2.407
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         4019
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0341P)²+10.6140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0855
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.78717(2) 0.44492(2) 0.54834(2) 0.02392(9) Uani 1 1 d . . . . .
Cl1 Cl 0.79247(12) 0.68088(12) 0.54981(8) 0.0303(3) Uani 1 1 d . . . . .
P1 P 0.78865(12) 0.21429(13) 0.55597(8) 0.0238(3) Uani 1 1 d . . . . .
O1 O 0.5196(4) 0.3478(5) 0.3940(3) 0.0432(11) Uani 1 1 d . . . . .
O2 O 0.8388(3) 0.3209(4) 0.3537(3) 0.0333(9) Uani 1 1 d . . . . .
N1 N 0.6864(4) 0.1992(4) 0.3908(3) 0.0250(9) Uani 1 1 d . . . . .
N2 N 0.6519(4) 0.1102(5) 0.3291(3) 0.0317(11) Uani 1 1 d . . . . .
N3 N 0.6728(4) -0.0159(5) 0.3580(3) 0.0345(11) Uani 1 1 d . . . . .
C1 C 0.7304(5) 0.1306(6) 0.4607(3) 0.0261(11) Uani 1 1 d . . . . .
C2 C 0.7193(5) -0.0069(6) 0.4371(3) 0.0307(12) Uani 1 1 d . . . . .
H2 H 0.741338 -0.083810 0.471997 0.037 Uiso 1 1 calc R U . . .
C3 C 0.6784(5) 0.3452(5) 0.3724(3) 0.0257(11) Uani 1 1 d . . . . .
C4 C 0.5915(5) 0.4204(6) 0.3721(4) 0.0316(13) Uani 1 1 d . . . . .
C5 C 0.5827(6) 0.5594(6) 0.3508(4) 0.0392(15) Uani 1 1 d . . . . .
H5 H 0.523340 0.612273 0.350817 0.047 Uiso 1 1 calc R U . . .
C6 C 0.6619(6) 0.6198(6) 0.3298(4) 0.0398(15) Uani 1 1 d . . . . .
H6 H 0.656000 0.714900 0.315296 0.048 Uiso 1 1 calc R U . . .
C7 C 0.7498(6) 0.5453(6) 0.3291(4) 0.0349(14) Uani 1 1 d . . . . .
H7 H 0.803317 0.588049 0.314248 0.042 Uiso 1 1 calc R U . . .
C8 C 0.7573(5) 0.4056(6) 0.3510(3) 0.0292(12) Uani 1 1 d . . . . .
C9 C 0.4247(7) 0.4206(9) 0.3909(7) 0.066(3) Uani 1 1 d . . . . .
H9A H 0.387097 0.453725 0.336803 0.098 Uiso 1 1 calc R U . . .
H9B H 0.444069 0.499717 0.427274 0.098 Uiso 1 1 calc R U . . .
H9C H 0.378567 0.357822 0.406514 0.098 Uiso 1 1 calc R U . . .
C10 C 0.9300(5) 0.3818(7) 0.3444(4) 0.0403(15) Uani 1 1 d . . . . .
H10A H 0.910015 0.422603 0.291385 0.060 Uiso 1 1 calc R U . . .
H10B H 0.984151 0.310465 0.350976 0.060 Uiso 1 1 calc R U . . .
H10C H 0.958481 0.454197 0.384441 0.060 Uiso 1 1 calc R U . . .
C11 C 0.7149(5) 0.1525(6) 0.6160(3) 0.0297(12) Uani 1 1 d . . . . .
C12 C 0.6558(6) 0.0294(7) 0.6004(5) 0.0436(16) Uani 1 1 d . . . . .
H12 H 0.652043 -0.026243 0.556116 0.052 Uiso 1 1 calc R U . . .
C13 C 0.6029(6) -0.0107(7) 0.6500(5) 0.0499(18) Uani 1 1 d . . . . .
H13 H 0.561403 -0.092852 0.638625 0.060 Uiso 1 1 calc R U . . .
C14 C 0.6098(6) 0.0676(7) 0.7158(5) 0.0445(17) Uani 1 1 d . . . . .
H14 H 0.574436 0.037895 0.749999 0.053 Uiso 1 1 calc R U . . .
C15 C 0.6682(6) 0.1892(7) 0.7318(4) 0.0387(14) Uani 1 1 d . . . . .
H15 H 0.673182 0.242900 0.777068 0.046 Uiso 1 1 calc R U . . .
C16 C 0.7193(5) 0.2323(6) 0.6819(3) 0.0325(12) Uani 1 1 d . . . . .
H16 H 0.757798 0.316870 0.692255 0.039 Uiso 1 1 calc R U . . .
C17 C 0.9267(5) 0.1493(5) 0.6002(3) 0.0274(11) Uani 1 1 d . . . . .
C18 C 0.9322(6) -0.0064(6) 0.6156(4) 0.0373(14) Uani 1 1 d . . . . .
H18A H 0.885366 -0.030634 0.644440 0.056 Uiso 1 1 calc R U . . .
H18B H 1.005268 -0.032570 0.647277 0.056 Uiso 1 1 calc R U . . .
H18C H 0.909357 -0.056071 0.564953 0.056 Uiso 1 1 calc R U . . .
C19 C 0.9799(5) 0.2242(6) 0.6802(3) 0.0317(12) Uani 1 1 d . . . . .
H19A H 0.979888 0.324299 0.671136 0.048 Uiso 1 1 calc R U . . .
H19B H 1.053098 0.191532 0.705068 0.048 Uiso 1 1 calc R U . . .
H19C H 0.940333 0.204345 0.715112 0.048 Uiso 1 1 calc R U . . .
C20 C 0.9850(5) 0.1871(6) 0.5445(4) 0.0333(13) Uani 1 1 d . . . . .
H20A H 0.954446 0.135218 0.494926 0.050 Uiso 1 1 calc R U . . .
H20B H 1.060343 0.163795 0.569690 0.050 Uiso 1 1 calc R U . . .
H20C H 0.977608 0.286689 0.533268 0.050 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 Cl1 2.2790(12) . ?
Au1 P1 2.2305(13) . ?
P1 C1 1.807(5) . ?
P1 C11 1.816(5) . ?
P1 C17 1.853(6) . ?
O1 C4 1.366(8) . ?
O1 C9 1.444(9) . ?
O2 C8 1.356(7) . ?
O2 C10 1.428(7) . ?
N1 N2 1.352(7) . ?
N1 C1 1.359(7) . ?
N1 C3 1.443(7) . ?
N2 N3 1.315(7) . ?
N3 C2 1.343(8) . ?
C1 C2 1.386(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(8) . ?
C3 C8 1.385(8) . ?
C4 C5 1.389(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.398(8) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.403(9) . ?
C11 C16 1.401(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.526(7) . ?
C17 C19 1.544(8) . ?
C17 C20 1.527(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
P1 Au1 Cl1 175.99(5) . . ?
C1 P1 Au1 113.32(18) . . ?
C1 P1 C11 106.2(3) . . ?
C1 P1 C17 106.7(3) . . ?
C11 P1 Au1 111.73(19) . . ?
C11 P1 C17 108.2(3) . . ?
C17 P1 Au1 110.48(17) . . ?
C4 O1 C9 116.8(6) . . ?
C8 O2 C10 118.0(5) . . ?
N2 N1 C1 111.3(4) . . ?
N2 N1 C3 117.1(4) . . ?
C1 N1 C3 131.4(5) . . ?
N3 N2 N1 107.4(5) . . ?
N2 N3 C2 108.4(5) . . ?
N1 C1 P1 124.3(4) . . ?
N1 C1 C2 102.6(5) . . ?
C2 C1 P1 133.1(4) . . ?
N3 C2 C1 110.3(5) . . ?
N3 C2 H2 124.9 . . ?
C1 C2 H2 124.9 . . ?
C4 C3 N1 120.6(5) . . ?
C4 C3 C8 121.0(5) . . ?
C8 C3 N1 118.3(5) . . ?
O1 C4 C3 114.9(5) . . ?
O1 C4 C5 125.3(6) . . ?
C3 C4 C5 119.9(6) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 119.0(6) . . ?
C6 C5 H5 120.5 . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 121.9(5) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 H7 120.9 . . ?
C6 C7 C8 118.2(6) . . ?
C8 C7 H7 120.9 . . ?
O2 C8 C3 115.5(5) . . ?
O2 C8 C7 124.5(6) . . ?
C3 C8 C7 120.0(6) . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O2 C10 H10A 109.5 . . ?
O2 C10 H10B 109.5 . . ?
O2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 P1 123.5(5) . . ?
C16 C11 P1 117.5(4) . . ?
C16 C11 C12 119.0(5) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(6) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.8(7) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(6) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.9(6) . . ?
C16 C15 H15 120.1 . . ?
C11 C16 H16 119.7 . . ?
C15 C16 C11 120.7(6) . . ?
C15 C16 H16 119.7 . . ?
C18 C17 P1 112.8(4) . . ?
C18 C17 C19 108.4(5) . . ?
C18 C17 C20 110.6(5) . . ?
C19 C17 P1 107.7(4) . . ?
C20 C17 P1 108.1(4) . . ?
C20 C17 C19 109.2(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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 -2.1(5) . . . . ?
Au1 P1 C1 C2 176.4(5) . . . . ?
Au1 P1 C11 C12 145.4(5) . . . . ?
Au1 P1 C11 C16 -35.6(5) . . . . ?
Au1 P1 C17 C18 173.5(4) . . . . ?
Au1 P1 C17 C19 54.0(4) . . . . ?
Au1 P1 C17 C20 -63.9(4) . . . . ?
P1 C1 C2 N3 -177.9(5) . . . . ?
P1 C11 C12 C13 179.2(6) . . . . ?
P1 C11 C16 C15 -177.7(5) . . . . ?
O1 C4 C5 C6 -180.0(6) . . . . ?
N1 N2 N3 C2 0.4(7) . . . . ?
N1 C1 C2 N3 0.8(7) . . . . ?
N1 C3 C4 O1 3.2(8) . . . . ?
N1 C3 C4 C5 -177.2(5) . . . . ?
N1 C3 C8 O2 -3.5(8) . . . . ?
N1 C3 C8 C7 177.0(5) . . . . ?
N2 N1 C1 P1 178.3(4) . . . . ?
N2 N1 C1 C2 -0.6(6) . . . . ?
N2 N1 C3 C4 94.3(6) . . . . ?
N2 N1 C3 C8 -82.2(7) . . . . ?
N2 N3 C2 C1 -0.8(7) . . . . ?
C1 P1 C11 C12 21.4(7) . . . . ?
C1 P1 C11 C16 -159.6(5) . . . . ?
C1 P1 C17 C18 -62.9(5) . . . . ?
C1 P1 C17 C19 177.5(4) . . . . ?
C1 P1 C17 C20 59.7(4) . . . . ?
C1 N1 N2 N3 0.1(7) . . . . ?
C1 N1 C3 C4 -91.1(8) . . . . ?
C1 N1 C3 C8 92.4(7) . . . . ?
C3 N1 N2 N3 175.7(5) . . . . ?
C3 N1 C1 P1 3.5(9) . . . . ?
C3 N1 C1 C2 -175.4(6) . . . . ?
C3 C4 C5 C6 0.5(9) . . . . ?
C4 C3 C8 O2 -180.0(5) . . . . ?
C4 C3 C8 C7 0.5(9) . . . . ?
C4 C5 C6 C7 0.1(10) . . . . ?
C5 C6 C7 C8 -0.3(10) . . . . ?
C6 C7 C8 O2 -179.4(6) . . . . ?
C6 C7 C8 C3 0.0(9) . . . . ?
C8 C3 C4 O1 179.6(5) . . . . ?
C8 C3 C4 C5 -0.8(9) . . . . ?
C9 O1 C4 C3 -177.1(6) . . . . ?
C9 O1 C4 C5 3.3(10) . . . . ?
C10 O2 C8 C3 -170.4(5) . . . . ?
C10 O2 C8 C7 9.1(9) . . . . ?
C11 P1 C1 N1 120.9(5) . . . . ?
C11 P1 C1 C2 -60.6(7) . . . . ?
C11 P1 C17 C18 50.9(5) . . . . ?
C11 P1 C17 C19 -68.6(4) . . . . ?
C11 P1 C17 C20 173.6(4) . . . . ?
C11 C12 C13 C14 -1.6(12) . . . . ?
C12 C11 C16 C15 1.4(10) . . . . ?
C12 C13 C14 C15 1.4(12) . . . . ?
C13 C14 C15 C16 0.2(11) . . . . ?
C14 C15 C16 C11 -1.6(10) . . . . ?
C16 C11 C12 C13 0.2(11) . . . . ?
C17 P1 C1 N1 -123.9(5) . . . . ?
C17 P1 C1 C2 54.6(6) . . . . ?
C17 P1 C11 C12 -92.8(6) . . . . ?
C17 P1 C11 C16 86.3(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.861
_oxdiff_exptl_absorpt_empirical_full_min 0.603
####################################################################### 
# 
# 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_12
_database_code_depnum_ccdc_archive 'CCDC 2245029'
loop_
_audit_author_name
_audit_author_address
'Yiming Zhao'
;University of Birmingham
United Kingdom
;
_audit_update_record             
;
2023-02-27 deposited with the CCDC.	2023-04-18 downloaded from the CCDC.
;
_audit_creation_date             2023-02-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H60 N6 O4 P2'
_chemical_formula_sum            'C68 H60 N6 O4 P2'
_chemical_formula_weight         1087.16
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C68 H60 N6 O4 P2'
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.6019(5)
_cell_length_b                   21.2960(8)
_cell_length_c                   25.1476(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5677.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5201
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.4870
_cell_measurement_theta_min      4.4720
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.139
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2288
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 11 9 0.0458
-6 4 -5 0.0716
-1 12 7 0.0438
1 -12 -7 0.0438
0 -1 -16 0.0201
6 -5 -2 0.0678
3 -3 -15 0.0279
0 -10 11 0.0590
3 9 -10 0.0506
4 -8 9 0.0627
7 2 -2 0.0714
-7 -2 2 0.0727
-1 13 3 0.0496
3 11 7 0.0566
-4 -10 -7 0.0629
-1 6 15 0.0326
4 1 13 0.0645
-1 -3 16 0.0470
-6 2 7 0.0587
1 -13 6 0.0568
-5 -10 2 0.0738
3 -8 -12 0.0273
0 -7 -14 0.0279
4 11 0 0.0557

_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.059
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9936 10.9835 9.0243 0.1809 0.9598 0.0515
-5.9963 4.0197 -5.0113 0.0174 -0.0192 -0.9687
-1.0050 11.9907 7.0198 0.1855 0.9219 -0.2701
1.0050 -11.9907 -7.0198 -0.1855 -0.9219 0.2701
0.0048 -0.9685 -16.0197 0.6117 -0.7230 -0.2655
5.9985 -5.0060 -1.9979 0.2253 -0.3268 0.8650
3.0034 -2.9754 -15.0157 0.6646 -0.7763 0.1919
-0.0001 -10.0244 11.0017 -0.8957 -0.0658 0.4177
2.9984 9.0178 -9.9966 0.9930 0.0652 0.0178
3.9975 -8.0257 9.0082 -0.4811 -0.0307 0.8650
6.9959 1.9943 -1.9885 0.5974 0.0453 0.8428
-6.9959 -1.9943 1.9885 -0.5974 -0.0453 -0.8428
-1.0042 12.9989 3.0162 0.3940 0.8069 -0.3639
2.9930 10.9846 7.0253 0.3848 0.8828 0.2792
-3.9927 -9.9829 -7.0259 -0.4012 -0.8335 -0.4330
-1.0054 5.9732 15.0224 -0.4093 0.9411 0.0057
3.9937 0.9687 13.0228 -0.2450 0.6109 0.7388
-1.0030 -3.0311 16.0136 -0.8505 0.5090 0.2217
-5.9991 1.9953 7.0004 -0.5637 0.3783 -0.7091
1.0016 -13.0167 5.9942 -0.7631 -0.4299 0.5256
-4.9946 -9.9993 1.9829 -0.8313 -0.4598 -0.4031
3.0040 -7.9826 -12.0178 0.3192 -0.9139 0.3559
0.0061 -6.9740 -14.0240 0.2629 -0.9552 -0.0975
3.9944 10.9971 0.0189 0.7328 0.5929 0.2852

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            13068
_diffrn_reflns_point_group_measured_fraction_full 0.874
_diffrn_reflns_point_group_measured_fraction_max 0.859
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.075
_diffrn_reflns_theta_min         3.515
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1768
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -21.00   1.00   42.48    --  -42.31 -38.00 -30.00   94
  2  ω     11.00  47.00   1.00   42.48    --   42.31 -99.00 120.00   36
  3  ω     11.00  66.00   1.00   42.48    --   42.31 -57.00 150.00   55
  4  ω     68.00  96.00   1.00  169.94    --  106.63-125.00-150.00   28
  5  ω     41.00 108.00   1.00  169.94    --  106.63-125.00   0.00   67
  6  ω    117.00 146.00   1.00  169.94    --  106.63 125.00-180.00   29
  7  ω     20.00 139.00   1.00  169.94    --  106.63   0.00 150.00  119
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0610929000
_diffrn_orient_matrix_UB_12      0.0445138000
_diffrn_orient_matrix_UB_13      -0.0408590000
_diffrn_orient_matrix_UB_21      0.0033970000
_diffrn_orient_matrix_UB_22      0.0526045000
_diffrn_orient_matrix_UB_23      0.0419550000
_diffrn_orient_matrix_UB_31      0.1318295000
_diffrn_orient_matrix_UB_32      -0.0219769000
_diffrn_orient_matrix_UB_33      0.0179399000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.616
_reflns_Friedel_fraction_full    0.754
_reflns_Friedel_fraction_max     0.734
_reflns_number_gt                6965
_reflns_number_total             9248
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.858
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.114
_refine_ls_abs_structure_details 
;
 Flack x determined using 2167 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     729
_refine_ls_number_reflns         9248
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.0766
_refine_ls_restrained_S_all      1.070
_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)+(0.0347P)²+34.6094P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1840
_refine_ls_wR_factor_ref         0.2299
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C12(H12), C23(H23), C26(H26)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C16(H16), C19(H19), C20(H20), C21(H21),
 C32(H32), C33(H33), C34(H34), C35(H35), C37(H37), C38(H38), C42(H42), C43(H43),
  C44(H44), C45(H45), C47(H47), C48(H48), C52(H52), C53(H53), C54(H54),
 C55(H55), C57(H57), C58(H58), C62(H62), C63(H63), C64(H64), C65(H65), C67(H67),
  C68(H68)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.6937(3) 0.55623(11) 0.66349(10) 0.0303(6) Uani 1 1 d . . . . .
P2 P 0.8532(3) 0.37369(12) 0.68447(11) 0.0378(6) Uani 1 1 d . . . . .
O1 O 0.7390(6) 0.5401(3) 0.7250(3) 0.0302(15) Uani 1 1 d . . . . .
O2 O 0.8479(7) 0.3479(3) 0.7461(3) 0.0348(17) Uani 1 1 d . . . . .
O3 O 0.9813(6) 0.3345(3) 0.6725(3) 0.0359(17) Uani 1 1 d . . . . .
O4 O 0.7482(7) 0.3290(3) 0.6559(3) 0.0426(18) Uani 1 1 d . . . . .
N1 N 0.6361(8) 0.6836(3) 0.6718(3) 0.0330(19) Uani 1 1 d . . . . .
N2 N 0.5426(9) 0.7249(4) 0.6804(3) 0.037(2) Uani 1 1 d . . . . .
N3 N 0.4383(9) 0.6927(4) 0.6897(4) 0.039(2) Uani 1 1 d . . . . .
N4 N 0.5072(8) 0.4880(4) 0.6104(3) 0.0310(19) Uani 1 1 d . . . . .
N5 N 0.4310(9) 0.4377(4) 0.6134(4) 0.043(2) Uani 1 1 d . . . . .
N6 N 0.4440(10) 0.4137(4) 0.6613(4) 0.044(2) Uani 1 1 d . . . . .
C1 C 0.5928(9) 0.6226(4) 0.6769(4) 0.026(2) Uani 1 1 d . . . . .
C2 C 0.4667(10) 0.6305(5) 0.6876(4) 0.036(2) Uani 1 1 d . . . . .
H2 H 0.407959 0.597308 0.692786 0.043 Uiso 1 1 calc R U . . .
C3 C 0.7665(9) 0.7038(4) 0.6678(4) 0.031(2) Uani 1 1 d . . . . .
C4 C 0.8257(10) 0.7182(4) 0.7151(4) 0.037(2) Uani 1 1 d . . . . .
C5 C 0.9521(11) 0.7376(5) 0.7118(5) 0.044(3) Uani 1 1 d . . . . .
H5 H 0.998448 0.747207 0.743087 0.053 Uiso 1 1 calc R U . . .
C6 C 1.0077(10) 0.7424(5) 0.6625(5) 0.041(3) Uani 1 1 d . . . . .
H6 H 1.092808 0.756252 0.660680 0.050 Uiso 1 1 calc R U . . .
C7 C 0.9472(12) 0.7284(5) 0.6163(5) 0.046(3) Uani 1 1 d . . . . .
H7 H 0.990428 0.731469 0.583287 0.055 Uiso 1 1 calc R U . . .
C8 C 0.8185(11) 0.7089(5) 0.6176(4) 0.038(2) Uani 1 1 d . . . . .
C9 C 0.7630(12) 0.7126(5) 0.7689(4) 0.042(3) Uani 1 1 d . . . . .
H9 H 0.691182 0.682453 0.765113 0.051 Uiso 1 1 calc R U . . .
C10 C 0.8497(13) 0.6873(5) 0.8123(5) 0.055(3) Uani 1 1 d . . . . .
H10A H 0.889351 0.648340 0.800121 0.082 Uiso 1 1 calc R U . . .
H10B H 0.800386 0.678980 0.844503 0.082 Uiso 1 1 calc R U . . .
H10C H 0.915149 0.718478 0.820212 0.082 Uiso 1 1 calc R U . . .
C11 C 0.7070(12) 0.7768(5) 0.7858(5) 0.048(3) Uani 1 1 d . . . . .
H11A H 0.775172 0.807541 0.789510 0.072 Uiso 1 1 calc R U . . .
H11B H 0.663220 0.772171 0.819924 0.072 Uiso 1 1 calc R U . . .
H11C H 0.647197 0.791198 0.758732 0.072 Uiso 1 1 calc R U . . .
C12 C 0.7472(12) 0.6958(6) 0.5667(4) 0.049(3) Uani 1 1 d . . . . .
H12 H 0.692789 0.658229 0.573227 0.059 Uiso 1 1 calc R U . . .
C13 C 0.8305(15) 0.6811(7) 0.5189(5) 0.068(4) Uani 1 1 d . . . . .
H13A H 0.876024 0.719083 0.508164 0.101 Uiso 1 1 calc R U . . .
H13B H 0.777804 0.666516 0.489365 0.101 Uiso 1 1 calc R U . . .
H13C H 0.891119 0.648259 0.528461 0.101 Uiso 1 1 calc R U . . .
C14 C 0.6585(14) 0.7516(6) 0.5541(5) 0.066(4) Uani 1 1 d . . . . .
H14A H 0.602071 0.758906 0.584372 0.099 Uiso 1 1 calc R U . . .
H14B H 0.608441 0.741907 0.522442 0.099 Uiso 1 1 calc R U . . .
H14C H 0.708988 0.789417 0.547624 0.099 Uiso 1 1 calc R U . . .
C15 C 0.5699(9) 0.4981(4) 0.6571(4) 0.032(2) Uani 1 1 d . . . . .
C16 C 0.5300(11) 0.4499(4) 0.6888(4) 0.041(3) Uani 1 1 d . . . . .
H16 H 0.557275 0.442436 0.724240 0.049 Uiso 1 1 calc R U . . .
C17 C 0.5254(11) 0.5220(4) 0.5607(4) 0.035(2) Uani 1 1 d . . . . .
C18 C 0.6372(11) 0.5077(5) 0.5327(4) 0.039(3) Uani 1 1 d . . . . .
C19 C 0.6567(12) 0.5409(5) 0.4852(4) 0.044(3) Uani 1 1 d . . . . .
H19 H 0.731515 0.534042 0.465245 0.053 Uiso 1 1 calc R U . . .
C20 C 0.5689(12) 0.5828(5) 0.4674(5) 0.048(3) Uani 1 1 d . . . . .
H20 H 0.583951 0.604656 0.435031 0.058 Uiso 1 1 calc R U . . .
C21 C 0.4570(11) 0.5946(5) 0.4956(4) 0.042(3) Uani 1 1 d . . . . .
H21 H 0.397588 0.624092 0.482244 0.050 Uiso 1 1 calc R U . . .
C22 C 0.4328(10) 0.5627(5) 0.5436(4) 0.037(2) Uani 1 1 d . . . . .
C23 C 0.7286(11) 0.4583(6) 0.5499(4) 0.045(3) Uani 1 1 d . . . . .
H23 H 0.711248 0.448728 0.588161 0.054 Uiso 1 1 calc R U . . .
C24 C 0.8652(12) 0.4795(7) 0.5458(5) 0.062(4) Uani 1 1 d . . . . .
H24A H 0.885551 0.488497 0.508534 0.093 Uiso 1 1 calc R U . . .
H24B H 0.920700 0.446144 0.558970 0.093 Uiso 1 1 calc R U . . .
H24C H 0.877416 0.517485 0.567146 0.093 Uiso 1 1 calc R U . . .
C25 C 0.7061(15) 0.3975(6) 0.5179(5) 0.064(4) Uani 1 1 d . . . . .
H25A H 0.619506 0.382970 0.523668 0.097 Uiso 1 1 calc R U . . .
H25B H 0.765392 0.365085 0.529804 0.097 Uiso 1 1 calc R U . . .
H25C H 0.719252 0.405859 0.480014 0.097 Uiso 1 1 calc R U . . .
C26 C 0.3106(11) 0.5726(5) 0.5721(5) 0.047(3) Uani 1 1 d . . . . .
H26 H 0.323181 0.557762 0.609437 0.056 Uiso 1 1 calc R U . . .
C27 C 0.2695(14) 0.6419(6) 0.5753(5) 0.069(4) Uani 1 1 d . . . . .
H27A H 0.340999 0.667694 0.586846 0.104 Uiso 1 1 calc R U . . .
H27B H 0.200360 0.646091 0.600973 0.104 Uiso 1 1 calc R U . . .
H27C H 0.240889 0.656031 0.540253 0.104 Uiso 1 1 calc R U . . .
C28 C 0.2067(13) 0.5319(8) 0.5480(6) 0.080(5) Uani 1 1 d . . . . .
H28A H 0.196844 0.542175 0.510267 0.120 Uiso 1 1 calc R U . . .
H28B H 0.127087 0.539856 0.566668 0.120 Uiso 1 1 calc R U . . .
H28C H 0.229317 0.487470 0.551694 0.120 Uiso 1 1 calc R U . . .
C29 C 0.8663(9) 0.5260(4) 0.7338(4) 0.029(2) Uani 1 1 d . . . . .
C30 C 0.8912(9) 0.4777(4) 0.7692(4) 0.029(2) Uani 1 1 d . . . . .
C31 C 1.0210(10) 0.4604(4) 0.7768(4) 0.031(2) Uani 1 1 d . . . . .
C32 C 1.0540(10) 0.4108(4) 0.8116(4) 0.034(2) Uani 1 1 d . . . . .
H32 H 0.990891 0.390027 0.831886 0.041 Uiso 1 1 calc R U . . .
C33 C 1.1798(10) 0.3926(4) 0.8158(4) 0.038(2) Uani 1 1 d . . . . .
H33 H 1.202254 0.359133 0.838924 0.045 Uiso 1 1 calc R U . . .
C34 C 1.2725(12) 0.4228(5) 0.7868(4) 0.044(3) Uani 1 1 d . . . . .
H34 H 1.357672 0.409438 0.789976 0.053 Uiso 1 1 calc R U . . .
C35 C 1.2438(11) 0.4716(5) 0.7537(4) 0.039(3) Uani 1 1 d . . . . .
H35 H 1.308562 0.491920 0.734076 0.047 Uiso 1 1 calc R U . . .
C36 C 1.1167(10) 0.4916(4) 0.7488(4) 0.033(2) Uani 1 1 d . . . . .
C37 C 1.0843(11) 0.5425(5) 0.7141(4) 0.038(3) Uani 1 1 d . . . . .
H37 H 1.148307 0.564537 0.695354 0.045 Uiso 1 1 calc R U . . .
C38 C 0.9594(10) 0.5594(5) 0.7081(4) 0.033(2) Uani 1 1 d . . . . .
H38 H 0.937652 0.594121 0.686222 0.039 Uiso 1 1 calc R U . . .
C39 C 0.7707(11) 0.3794(4) 0.7819(4) 0.035(2) Uani 1 1 d . . . . .
C40 C 0.7870(10) 0.4415(4) 0.7948(4) 0.030(2) Uani 1 1 d . . . . .
C41 C 0.7039(10) 0.4697(4) 0.8325(4) 0.034(2) Uani 1 1 d . . . . .
C42 C 0.7129(10) 0.5329(5) 0.8486(4) 0.035(2) Uani 1 1 d . . . . .
H42 H 0.779610 0.557775 0.834758 0.042 Uiso 1 1 calc R U . . .
C43 C 0.6308(12) 0.5595(5) 0.8829(4) 0.045(3) Uani 1 1 d . . . . .
H43 H 0.639551 0.602443 0.892439 0.055 Uiso 1 1 calc R U . . .
C44 C 0.5321(12) 0.5233(5) 0.9043(4) 0.046(3) Uani 1 1 d . . . . .
H44 H 0.473520 0.541917 0.928149 0.055 Uiso 1 1 calc R U . . .
C45 C 0.5203(12) 0.4616(5) 0.8910(4) 0.045(3) Uani 1 1 d . . . . .
H45 H 0.453251 0.437716 0.905776 0.054 Uiso 1 1 calc R U . . .
C46 C 0.6059(11) 0.4325(5) 0.8556(4) 0.037(2) Uani 1 1 d . . . . .
C47 C 0.5952(10) 0.3690(5) 0.8406(4) 0.037(2) Uani 1 1 d . . . . .
H47 H 0.530041 0.344168 0.855777 0.044 Uiso 1 1 calc R U . . .
C48 C 0.6754(10) 0.3422(4) 0.8051(4) 0.034(2) Uani 1 1 d . . . . .
H48 H 0.667339 0.299033 0.796095 0.040 Uiso 1 1 calc R U . . .
C49 C 1.0067(10) 0.3250(5) 0.6179(4) 0.036(2) Uani 1 1 d . . . . .
C50 C 0.9385(11) 0.2805(5) 0.5910(4) 0.038(3) Uani 1 1 d . . . . .
C51 C 0.9560(12) 0.2776(5) 0.5346(4) 0.042(3) Uani 1 1 d . . . . .
C52 C 0.8769(11) 0.2402(5) 0.5021(4) 0.043(3) Uani 1 1 d . . . . .
H52 H 0.813640 0.214970 0.518186 0.052 Uiso 1 1 calc R U . . .
C53 C 0.8901(12) 0.2398(6) 0.4474(5) 0.053(3) Uani 1 1 d . . . . .
H53 H 0.836475 0.214512 0.426071 0.064 Uiso 1 1 calc R U . . .
C54 C 0.9828(13) 0.2770(7) 0.4241(5) 0.059(4) Uani 1 1 d . . . . .
H54 H 0.993180 0.276045 0.386590 0.070 Uiso 1 1 calc R U . . .
C55 C 1.0575(13) 0.3139(6) 0.4534(5) 0.054(3) Uani 1 1 d . . . . .
H55 H 1.119445 0.338961 0.436196 0.064 Uiso 1 1 calc R U . . .
C56 C 1.0460(12) 0.3164(5) 0.5096(5) 0.046(3) Uani 1 1 d . . . . .
C57 C 1.1219(12) 0.3564(5) 0.5412(5) 0.050(3) Uani 1 1 d . . . . .
H57 H 1.188053 0.379634 0.525038 0.060 Uiso 1 1 calc R U . . .
C58 C 1.1014(10) 0.3622(5) 0.5947(5) 0.042(3) Uani 1 1 d . . . . .
H58 H 1.149751 0.390494 0.615582 0.050 Uiso 1 1 calc R U . . .
C59 C 0.7622(12) 0.2642(5) 0.6534(4) 0.044(3) Uani 1 1 d . . . . .
C60 C 0.8498(11) 0.2388(5) 0.6207(4) 0.038(3) Uani 1 1 d . . . . .
C61 C 0.8611(12) 0.1712(5) 0.6169(4) 0.040(3) Uani 1 1 d . . . . .
C62 C 0.9528(12) 0.1400(5) 0.5864(4) 0.044(3) Uani 1 1 d . . . . .
H62 H 1.017377 0.163535 0.569411 0.053 Uiso 1 1 calc R U . . .
C63 C 0.9499(14) 0.0760(5) 0.5810(5) 0.056(4) Uani 1 1 d . . . . .
H63 H 1.011288 0.055740 0.559462 0.067 Uiso 1 1 calc R U . . .
C64 C 0.8583(17) 0.0402(6) 0.6067(5) 0.066(4) Uani 1 1 d . . . . .
H64 H 0.855947 -0.003971 0.601638 0.079 Uiso 1 1 calc R U . . .
C65 C 0.7730(15) 0.0681(6) 0.6386(5) 0.061(4) Uani 1 1 d . . . . .
H65 H 0.712632 0.043071 0.656734 0.074 Uiso 1 1 calc R U . . .
C66 C 0.7717(13) 0.1344(6) 0.6458(4) 0.051(3) Uani 1 1 d . . . . .
C67 C 0.6832(11) 0.1642(6) 0.6794(4) 0.050(3) Uani 1 1 d . . . . .
H67 H 0.625402 0.139328 0.699097 0.060 Uiso 1 1 calc R U . . .
C68 C 0.6791(12) 0.2279(6) 0.6840(4) 0.051(3) Uani 1 1 d . . . . .
H68 H 0.621038 0.247416 0.707594 0.061 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
P1 O1 1.656(7) . ?
P1 C1 1.804(9) . ?
P1 C15 1.811(11) . ?
P2 O2 1.646(7) . ?
P2 O3 1.622(7) . ?
P2 O4 1.631(8) . ?
O1 C29 1.400(11) . ?
O2 C39 1.389(12) . ?
O3 C49 1.414(12) . ?
O4 C59 1.389(13) . ?
N1 N2 1.343(11) . ?
N1 C1 1.383(12) . ?
N1 C3 1.452(12) . ?
N2 N3 1.322(12) . ?
N3 C2 1.360(12) . ?
N4 N5 1.345(11) . ?
N4 C15 1.368(13) . ?
N4 C17 1.455(13) . ?
N5 N6 1.316(12) . ?
N6 C16 1.380(14) . ?
C1 C2 1.374(13) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(14) . ?
C3 C8 1.380(14) . ?
C4 C5 1.404(16) . ?
C4 C9 1.512(15) . ?
C5 H5 0.9500 . ?
C5 C6 1.377(16) . ?
C6 H6 0.9500 . ?
C6 C7 1.362(16) . ?
C7 H7 0.9500 . ?
C7 C8 1.426(16) . ?
C8 C12 1.513(16) . ?
C9 H9 1.0000 . ?
C9 C10 1.525(16) . ?
C9 C11 1.550(15) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 1.0000 . ?
C12 C13 1.525(17) . ?
C12 C14 1.548(17) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.367(14) . ?
C16 H16 0.9500 . ?
C17 C18 1.412(15) . ?
C17 C22 1.378(14) . ?
C18 C19 1.403(15) . ?
C18 C23 1.495(14) . ?
C19 H19 0.9500 . ?
C19 C20 1.366(16) . ?
C20 H20 0.9500 . ?
C20 C21 1.405(16) . ?
C21 H21 0.9500 . ?
C21 C22 1.411(15) . ?
C22 C26 1.495(16) . ?
C23 H23 1.0000 . ?
C23 C24 1.520(17) . ?
C23 C25 1.543(16) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.542(16) . ?
C26 C28 1.527(16) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.386(13) . ?
C29 C38 1.378(14) . ?
C30 C31 1.437(14) . ?
C30 C40 1.494(13) . ?
C31 C32 1.417(13) . ?
C31 C36 1.402(14) . ?
C32 H32 0.9500 . ?
C32 C33 1.393(15) . ?
C33 H33 0.9500 . ?
C33 C34 1.383(16) . ?
C34 H34 0.9500 . ?
C34 C35 1.365(15) . ?
C35 H35 0.9500 . ?
C35 C36 1.420(15) . ?
C36 C37 1.433(14) . ?
C37 H37 0.9500 . ?
C37 C38 1.379(15) . ?
C38 H38 0.9500 . ?
C39 C40 1.373(12) . ?
C39 C48 1.412(14) . ?
C40 C41 1.428(14) . ?
C41 C42 1.407(13) . ?
C41 C46 1.430(15) . ?
C42 H42 0.9500 . ?
C42 C43 1.350(15) . ?
C43 H43 0.9500 . ?
C43 C44 1.408(16) . ?
C44 H44 0.9500 . ?
C44 C45 1.360(15) . ?
C45 H45 0.9500 . ?
C45 C46 1.415(15) . ?
C46 C47 1.408(14) . ?
C47 H47 0.9500 . ?
C47 C48 1.358(14) . ?
C48 H48 0.9500 . ?
C49 C50 1.371(15) . ?
C49 C58 1.406(15) . ?
C50 C51 1.430(14) . ?
C50 C60 1.494(15) . ?
C51 C52 1.415(17) . ?
C51 C56 1.412(16) . ?
C52 H52 0.9500 . ?
C52 C53 1.382(15) . ?
C53 H53 0.9500 . ?
C53 C54 1.391(17) . ?
C54 H54 0.9500 . ?
C54 C55 1.337(18) . ?
C55 H55 0.9500 . ?
C55 C56 1.420(16) . ?
C56 C57 1.417(17) . ?
C57 H57 0.9500 . ?
C57 C58 1.368(16) . ?
C58 H58 0.9500 . ?
C59 C60 1.352(15) . ?
C59 C68 1.403(15) . ?
C60 C61 1.448(14) . ?
C61 C62 1.404(16) . ?
C61 C66 1.429(16) . ?
C62 H62 0.9500 . ?
C62 C63 1.371(15) . ?
C63 H63 0.9500 . ?
C63 C64 1.393(19) . ?
C64 H64 0.9500 . ?
C64 C65 1.35(2) . ?
C65 H65 0.9500 . ?
C65 C66 1.423(17) . ?
C66 C67 1.413(18) . ?
C67 H67 0.9500 . ?
C67 C68 1.363(17) . ?
C68 H68 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
O1 P1 C1 99.1(4) . . ?
O1 P1 C15 98.7(4) . . ?
C1 P1 C15 97.0(4) . . ?
O3 P2 O2 91.8(4) . . ?
O3 P2 O4 100.9(4) . . ?
O4 P2 O2 101.3(4) . . ?
C29 O1 P1 118.1(6) . . ?
C39 O2 P2 118.0(6) . . ?
C49 O3 P2 114.4(6) . . ?
C59 O4 P2 121.7(7) . . ?
N2 N1 C1 110.8(8) . . ?
N2 N1 C3 121.3(7) . . ?
C1 N1 C3 127.0(8) . . ?
N3 N2 N1 107.8(7) . . ?
N2 N3 C2 108.3(9) . . ?
N5 N4 C15 111.6(8) . . ?
N5 N4 C17 121.6(8) . . ?
C15 N4 C17 126.5(8) . . ?
N6 N5 N4 107.4(9) . . ?
N5 N6 C16 108.1(9) . . ?
N1 C1 P1 121.4(7) . . ?
C2 C1 P1 135.1(8) . . ?
C2 C1 N1 103.1(8) . . ?
N3 C2 C1 110.0(9) . . ?
N3 C2 H2 125.0 . . ?
C1 C2 H2 125.0 . . ?
C4 C3 N1 116.0(9) . . ?
C8 C3 N1 117.8(9) . . ?
C8 C3 C4 126.1(9) . . ?
C3 C4 C5 116.6(10) . . ?
C3 C4 C9 123.6(10) . . ?
C5 C4 C9 119.8(10) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 119.0(11) . . ?
C6 C5 H5 120.5 . . ?
C5 C6 H6 118.3 . . ?
C7 C6 C5 123.4(10) . . ?
C7 C6 H6 118.3 . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.6(11) . . ?
C8 C7 H7 120.2 . . ?
C3 C8 C7 115.3(10) . . ?
C3 C8 C12 124.0(10) . . ?
C7 C8 C12 120.7(10) . . ?
C4 C9 H9 107.5 . . ?
C4 C9 C10 113.7(11) . . ?
C4 C9 C11 110.1(8) . . ?
C10 C9 H9 107.5 . . ?
C10 C9 C11 110.2(9) . . ?
C11 C9 H9 107.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12 107.3 . . ?
C8 C12 C13 114.6(11) . . ?
C8 C12 C14 109.6(10) . . ?
C13 C12 H12 107.3 . . ?
C13 C12 C14 110.4(10) . . ?
C14 C12 H12 107.3 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 P1 122.4(7) . . ?
C16 C15 P1 133.3(8) . . ?
C16 C15 N4 103.5(9) . . ?
N6 C16 H16 125.3 . . ?
C15 C16 N6 109.4(9) . . ?
C15 C16 H16 125.3 . . ?
C18 C17 N4 115.6(9) . . ?
C22 C17 N4 119.1(10) . . ?
C22 C17 C18 125.3(10) . . ?
C17 C18 C23 123.5(9) . . ?
C19 C18 C17 116.1(10) . . ?
C19 C18 C23 120.3(10) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.6(11) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.1 . . ?
C19 C20 C21 121.8(11) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0(10) . . ?
C22 C21 H21 120.0 . . ?
C17 C22 C21 116.2(11) . . ?
C17 C22 C26 123.8(10) . . ?
C21 C22 C26 120.0(10) . . ?
C18 C23 H23 107.6 . . ?
C18 C23 C24 112.9(11) . . ?
C18 C23 C25 109.8(9) . . ?
C24 C23 H23 107.6 . . ?
C24 C23 C25 111.1(11) . . ?
C25 C23 H23 107.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26 106.8 . . ?
C22 C26 C27 113.9(11) . . ?
C22 C26 C28 110.9(10) . . ?
C27 C26 H26 106.8 . . ?
C28 C26 H26 106.8 . . ?
C28 C26 C27 111.1(11) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 O1 116.4(9) . . ?
C38 C29 O1 120.4(9) . . ?
C38 C29 C30 123.2(9) . . ?
C29 C30 C31 117.2(9) . . ?
C29 C30 C40 121.3(9) . . ?
C31 C30 C40 121.3(9) . . ?
C32 C31 C30 120.6(10) . . ?
C36 C31 C30 120.3(9) . . ?
C36 C31 C32 119.1(10) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.3(10) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.8(10) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.1(11) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.6(11) . . ?
C36 C35 H35 120.2 . . ?
C31 C36 C35 120.0(9) . . ?
C31 C36 C37 119.4(10) . . ?
C35 C36 C37 120.6(10) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 C36 119.6(10) . . ?
C38 C37 H37 120.2 . . ?
C29 C38 C37 120.1(9) . . ?
C29 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
O2 C39 C48 114.8(8) . . ?
C40 C39 O2 123.0(9) . . ?
C40 C39 C48 122.2(10) . . ?
C39 C40 C30 119.2(9) . . ?
C39 C40 C41 119.1(9) . . ?
C41 C40 C30 121.7(8) . . ?
C40 C41 C46 118.9(8) . . ?
C42 C41 C40 123.5(10) . . ?
C42 C41 C46 117.6(9) . . ?
C41 C42 H42 118.6 . . ?
C43 C42 C41 122.7(10) . . ?
C43 C42 H42 118.6 . . ?
C42 C43 H43 120.2 . . ?
C42 C43 C44 119.6(10) . . ?
C44 C43 H43 120.2 . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.2(11) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 119.4 . . ?
C44 C45 C46 121.3(11) . . ?
C46 C45 H45 119.4 . . ?
C45 C46 C41 118.5(9) . . ?
C47 C46 C41 118.8(10) . . ?
C47 C46 C45 122.6(11) . . ?
C46 C47 H47 119.0 . . ?
C48 C47 C46 122.0(10) . . ?
C48 C47 H47 119.0 . . ?
C39 C48 H48 120.5 . . ?
C47 C48 C39 119.0(9) . . ?
C47 C48 H48 120.5 . . ?
C50 C49 O3 118.6(9) . . ?
C50 C49 C58 124.1(10) . . ?
C58 C49 O3 117.3(10) . . ?
C49 C50 C51 116.8(10) . . ?
C49 C50 C60 119.7(9) . . ?
C51 C50 C60 123.5(10) . . ?
C52 C51 C50 121.4(10) . . ?
C56 C51 C50 120.3(11) . . ?
C56 C51 C52 118.1(10) . . ?
C51 C52 H52 119.4 . . ?
C53 C52 C51 121.2(11) . . ?
C53 C52 H52 119.4 . . ?
C52 C53 H53 120.4 . . ?
C52 C53 C54 119.2(13) . . ?
C54 C53 H53 120.4 . . ?
C53 C54 H54 119.3 . . ?
C55 C54 C53 121.4(12) . . ?
C55 C54 H54 119.3 . . ?
C54 C55 H55 119.4 . . ?
C54 C55 C56 121.3(12) . . ?
C56 C55 H55 119.4 . . ?
C51 C56 C55 118.7(12) . . ?
C51 C56 C57 119.0(11) . . ?
C57 C56 C55 122.2(12) . . ?
C56 C57 H57 119.5 . . ?
C58 C57 C56 121.1(11) . . ?
C58 C57 H57 119.5 . . ?
C49 C58 H58 120.9 . . ?
C57 C58 C49 118.1(11) . . ?
C57 C58 H58 120.9 . . ?
O4 C59 C68 117.1(10) . . ?
C60 C59 O4 119.9(10) . . ?
C60 C59 C68 123.0(11) . . ?
C59 C60 C50 119.8(9) . . ?
C59 C60 C61 119.7(10) . . ?
C61 C60 C50 120.4(10) . . ?
C62 C61 C60 124.3(10) . . ?
C62 C61 C66 118.6(10) . . ?
C66 C61 C60 117.1(11) . . ?
C61 C62 H62 119.7 . . ?
C63 C62 C61 120.6(12) . . ?
C63 C62 H62 119.7 . . ?
C62 C63 H63 119.6 . . ?
C62 C63 C64 120.9(13) . . ?
C64 C63 H63 119.6 . . ?
C63 C64 H64 119.9 . . ?
C65 C64 C63 120.2(11) . . ?
C65 C64 H64 119.9 . . ?
C64 C65 H65 119.3 . . ?
C64 C65 C66 121.3(12) . . ?
C66 C65 H65 119.3 . . ?
C65 C66 C61 118.2(13) . . ?
C67 C66 C61 119.9(11) . . ?
C67 C66 C65 121.9(12) . . ?
C66 C67 H67 119.3 . . ?
C68 C67 C66 121.3(11) . . ?
C68 C67 H67 119.3 . . ?
C59 C68 H68 120.6 . . ?
C67 C68 C59 118.8(12) . . ?
C67 C68 H68 120.6 . . ?

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
P1 O1 C29 C30 -139.4(7) . . . . ?
P1 O1 C29 C38 40.9(11) . . . . ?
P1 C1 C2 N3 -174.2(8) . . . . ?
P1 C15 C16 N6 -170.6(8) . . . . ?
P2 O2 C39 C40 -61.0(12) . . . . ?
P2 O2 C39 C48 120.4(8) . . . . ?
P2 O3 C49 C50 -76.2(11) . . . . ?
P2 O3 C49 C58 104.0(9) . . . . ?
P2 O4 C59 C60 -71.7(13) . . . . ?
P2 O4 C59 C68 110.8(10) . . . . ?
O1 P1 C1 N1 97.0(8) . . . . ?
O1 P1 C1 C2 -91.0(11) . . . . ?
O1 P1 C15 N4 -174.3(8) . . . . ?
O1 P1 C15 C16 -6.7(11) . . . . ?
O1 C29 C30 C31 177.1(8) . . . . ?
O1 C29 C30 C40 2.2(13) . . . . ?
O1 C29 C38 C37 -175.6(9) . . . . ?
O2 P2 O3 C49 161.0(7) . . . . ?
O2 P2 O4 C59 -62.2(8) . . . . ?
O2 C39 C40 C30 0.6(15) . . . . ?
O2 C39 C40 C41 -179.2(9) . . . . ?
O2 C39 C48 C47 -180.0(9) . . . . ?
O3 P2 O2 C39 163.7(7) . . . . ?
O3 P2 O4 C59 31.8(9) . . . . ?
O3 C49 C50 C51 172.6(9) . . . . ?
O3 C49 C50 C60 -6.5(15) . . . . ?
O3 C49 C58 C57 -176.0(9) . . . . ?
O4 P2 O2 C39 -94.8(7) . . . . ?
O4 P2 O3 C49 59.1(7) . . . . ?
O4 C59 C60 C50 5.1(17) . . . . ?
O4 C59 C60 C61 -177.8(10) . . . . ?
O4 C59 C68 C67 174.8(10) . . . . ?
N1 N2 N3 C2 0.7(11) . . . . ?
N1 C1 C2 N3 -1.2(11) . . . . ?
N1 C3 C4 C5 179.7(8) . . . . ?
N1 C3 C4 C9 1.3(14) . . . . ?
N1 C3 C8 C7 -179.4(8) . . . . ?
N1 C3 C8 C12 1.1(15) . . . . ?
N2 N1 C1 P1 175.9(7) . . . . ?
N2 N1 C1 C2 1.7(11) . . . . ?
N2 N1 C3 C4 76.7(11) . . . . ?
N2 N1 C3 C8 -101.2(11) . . . . ?
N2 N3 C2 C1 0.4(12) . . . . ?
N4 N5 N6 C16 0.1(11) . . . . ?
N4 C15 C16 N6 -1.4(12) . . . . ?
N4 C17 C18 C19 -179.0(9) . . . . ?
N4 C17 C18 C23 3.9(15) . . . . ?
N4 C17 C22 C21 179.3(9) . . . . ?
N4 C17 C22 C26 -2.6(15) . . . . ?
N5 N4 C15 P1 172.3(7) . . . . ?
N5 N4 C15 C16 1.5(11) . . . . ?
N5 N4 C17 C18 -100.1(12) . . . . ?
N5 N4 C17 C22 77.3(12) . . . . ?
N5 N6 C16 C15 0.8(12) . . . . ?
C1 P1 O1 C29 -136.9(7) . . . . ?
C1 P1 C15 N4 85.3(8) . . . . ?
C1 P1 C15 C16 -107.1(11) . . . . ?
C1 N1 N2 N3 -1.5(11) . . . . ?
C1 N1 C3 C4 -91.2(12) . . . . ?
C1 N1 C3 C8 90.9(12) . . . . ?
C3 N1 N2 N3 -171.2(9) . . . . ?
C3 N1 C1 P1 -15.2(14) . . . . ?
C3 N1 C1 C2 170.6(9) . . . . ?
C3 C4 C5 C6 1.5(15) . . . . ?
C3 C4 C9 C10 140.7(10) . . . . ?
C3 C4 C9 C11 -95.1(12) . . . . ?
C3 C8 C12 C13 -158.8(10) . . . . ?
C3 C8 C12 C14 76.5(13) . . . . ?
C4 C3 C8 C7 3.0(15) . . . . ?
C4 C3 C8 C12 -176.5(10) . . . . ?
C4 C5 C6 C7 -1.1(17) . . . . ?
C5 C4 C9 C10 -37.6(13) . . . . ?
C5 C4 C9 C11 86.6(12) . . . . ?
C5 C6 C7 C8 1.5(17) . . . . ?
C6 C7 C8 C3 -2.3(15) . . . . ?
C6 C7 C8 C12 177.2(10) . . . . ?
C7 C8 C12 C13 21.7(16) . . . . ?
C7 C8 C12 C14 -103.0(12) . . . . ?
C8 C3 C4 C5 -2.6(15) . . . . ?
C8 C3 C4 C9 179.0(10) . . . . ?
C9 C4 C5 C6 179.9(10) . . . . ?
C15 P1 O1 C29 124.5(7) . . . . ?
C15 P1 C1 N1 -163.0(8) . . . . ?
C15 P1 C1 C2 9.1(12) . . . . ?
C15 N4 N5 N6 -1.1(11) . . . . ?
C15 N4 C17 C18 73.8(12) . . . . ?
C15 N4 C17 C22 -108.7(12) . . . . ?
C17 N4 N5 N6 173.7(9) . . . . ?
C17 N4 C15 P1 -2.2(14) . . . . ?
C17 N4 C15 C16 -172.9(9) . . . . ?
C17 C18 C19 C20 -1.8(16) . . . . ?
C17 C18 C23 C24 -136.3(11) . . . . ?
C17 C18 C23 C25 99.1(13) . . . . ?
C17 C22 C26 C27 137.7(11) . . . . ?
C17 C22 C26 C28 -96.1(13) . . . . ?
C18 C17 C22 C21 -3.5(15) . . . . ?
C18 C17 C22 C26 174.6(10) . . . . ?
C18 C19 C20 C21 0.2(18) . . . . ?
C19 C18 C23 C24 46.8(15) . . . . ?
C19 C18 C23 C25 -77.9(14) . . . . ?
C19 C20 C21 C22 0.0(17) . . . . ?
C20 C21 C22 C17 1.6(15) . . . . ?
C20 C21 C22 C26 -176.6(10) . . . . ?
C21 C22 C26 C27 -44.2(14) . . . . ?
C21 C22 C26 C28 82.0(14) . . . . ?
C22 C17 C18 C19 3.7(16) . . . . ?
C22 C17 C18 C23 -173.4(10) . . . . ?
C23 C18 C19 C20 175.3(11) . . . . ?
C29 C30 C31 C32 -178.9(8) . . . . ?
C29 C30 C31 C36 -0.3(13) . . . . ?
C29 C30 C40 C39 112.5(11) . . . . ?
C29 C30 C40 C41 -67.7(12) . . . . ?
C30 C29 C38 C37 4.7(15) . . . . ?
C30 C31 C32 C33 176.3(9) . . . . ?
C30 C31 C36 C35 -175.8(9) . . . . ?
C30 C31 C36 C37 2.4(14) . . . . ?
C30 C40 C41 C42 -0.1(15) . . . . ?
C30 C40 C41 C46 180.0(9) . . . . ?
C31 C30 C40 C39 -62.1(13) . . . . ?
C31 C30 C40 C41 117.7(11) . . . . ?
C31 C32 C33 C34 0.5(15) . . . . ?
C31 C36 C37 C38 -1.1(15) . . . . ?
C32 C31 C36 C35 2.8(14) . . . . ?
C32 C31 C36 C37 -179.0(9) . . . . ?
C32 C33 C34 C35 0.7(16) . . . . ?
C33 C34 C35 C36 -0.2(16) . . . . ?
C34 C35 C36 C31 -1.6(15) . . . . ?
C34 C35 C36 C37 -179.8(9) . . . . ?
C35 C36 C37 C38 177.1(10) . . . . ?
C36 C31 C32 C33 -2.2(14) . . . . ?
C36 C37 C38 C29 -2.4(15) . . . . ?
C38 C29 C30 C31 -3.3(14) . . . . ?
C38 C29 C30 C40 -178.1(9) . . . . ?
C39 C40 C41 C42 179.7(9) . . . . ?
C39 C40 C41 C46 -0.2(14) . . . . ?
C40 C30 C31 C32 -4.1(14) . . . . ?
C40 C30 C31 C36 174.5(8) . . . . ?
C40 C39 C48 C47 1.4(15) . . . . ?
C40 C41 C42 C43 177.5(10) . . . . ?
C40 C41 C46 C45 -177.0(10) . . . . ?
C40 C41 C46 C47 0.5(15) . . . . ?
C41 C42 C43 C44 0.7(17) . . . . ?
C41 C46 C47 C48 0.2(16) . . . . ?
C42 C41 C46 C45 3.0(15) . . . . ?
C42 C41 C46 C47 -179.5(10) . . . . ?
C42 C43 C44 C45 0.7(18) . . . . ?
C43 C44 C45 C46 0.0(18) . . . . ?
C44 C45 C46 C41 -1.9(17) . . . . ?
C44 C45 C46 C47 -179.2(11) . . . . ?
C45 C46 C47 C48 177.6(10) . . . . ?
C46 C41 C42 C43 -2.5(15) . . . . ?
C46 C47 C48 C39 -1.2(15) . . . . ?
C48 C39 C40 C30 179.1(9) . . . . ?
C48 C39 C40 C41 -0.7(15) . . . . ?
C49 C50 C51 C52 -170.3(10) . . . . ?
C49 C50 C51 C56 4.0(16) . . . . ?
C49 C50 C60 C59 52.3(16) . . . . ?
C49 C50 C60 C61 -124.7(11) . . . . ?
C50 C49 C58 C57 4.1(17) . . . . ?
C50 C51 C52 C53 176.8(11) . . . . ?
C50 C51 C56 C55 -177.7(11) . . . . ?
C50 C51 C56 C57 2.4(16) . . . . ?
C50 C60 C61 C62 0.4(17) . . . . ?
C50 C60 C61 C66 -179.0(10) . . . . ?
C51 C50 C60 C59 -126.8(12) . . . . ?
C51 C50 C60 C61 56.2(16) . . . . ?
C51 C52 C53 C54 -0.1(18) . . . . ?
C51 C56 C57 C58 -6.0(17) . . . . ?
C52 C51 C56 C55 -3.1(16) . . . . ?
C52 C51 C56 C57 176.9(10) . . . . ?
C52 C53 C54 C55 -1(2) . . . . ?
C53 C54 C55 C56 1(2) . . . . ?
C54 C55 C56 C51 1.8(18) . . . . ?
C54 C55 C56 C57 -178.3(12) . . . . ?
C55 C56 C57 C58 174.0(11) . . . . ?
C56 C51 C52 C53 2.3(17) . . . . ?
C56 C57 C58 C49 3.0(17) . . . . ?
C58 C49 C50 C51 -7.5(16) . . . . ?
C58 C49 C50 C60 173.4(10) . . . . ?
C59 C60 C61 C62 -176.6(11) . . . . ?
C59 C60 C61 C66 4.0(16) . . . . ?
C60 C50 C51 C52 8.8(17) . . . . ?
C60 C50 C51 C56 -176.9(10) . . . . ?
C60 C59 C68 C67 -2.6(18) . . . . ?
C60 C61 C62 C63 -174.0(11) . . . . ?
C60 C61 C66 C65 174.1(10) . . . . ?
C60 C61 C66 C67 -4.4(16) . . . . ?
C61 C62 C63 C64 -1.7(19) . . . . ?
C61 C66 C67 C68 1.5(17) . . . . ?
C62 C61 C66 C65 -5.4(16) . . . . ?
C62 C61 C66 C67 176.1(10) . . . . ?
C62 C63 C64 C65 -2(2) . . . . ?
C63 C64 C65 C66 2(2) . . . . ?
C64 C65 C66 C61 1.8(18) . . . . ?
C64 C65 C66 C67 -179.7(12) . . . . ?
C65 C66 C67 C68 -177.0(11) . . . . ?
C66 C61 C62 C63 5.4(17) . . . . ?
C66 C67 C68 C59 2.1(18) . . . . ?
C68 C59 C60 C50 -177.6(11) . . . . ?
C68 C59 C60 C61 -0.5(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.456
_oxdiff_exptl_absorpt_empirical_full_min 0.290
####################################################################### 
# 
# 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_(S)-8
_database_code_depnum_ccdc_archive 'CCDC 2245473'
loop_
_audit_author_name
_audit_author_address
'Yiming Zhao'
;University of Birmingham
United Kingdom
;
_audit_update_record             
;
2023-03-01 deposited with the CCDC.	2023-04-18 downloaded from the CCDC.
;
_audit_creation_date             2023-02-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H24 Au Cl N3 O2 P'
_chemical_formula_sum            'C20 H24 Au Cl N3 O2 P'
_chemical_formula_weight         601.81
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H24 N3 O2 P1 Au1 Cl1'
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.6058(2)
_cell_length_b                   13.4116(3)
_cell_length_c                   16.9131(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2178.90(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13962
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.4490
_cell_measurement_theta_min      4.1640
_shelx_estimated_absorpt_T_max   0.453
_shelx_estimated_absorpt_T_min   0.163
_exptl_absorpt_coefficient_mu    14.679
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1168
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 5 0 0.0379
-6 -4 1 0.0684
0 -8 -3 0.0626
-4 6 3 0.1067
-5 -2 7 0.0437
0 7 6 0.0697
5 3 -6 0.0463
-1 0 -11 0.0514
1 2 10 0.0146
-1 -3 10 0.0233
0 -4 10 0.0221
-6 -3 -3 0.0703
-2 -1 10 0.0198
5 3 5 0.0219
0 -8 2 0.0488
6 3 0 0.0313
0 0 -11 0.0479
3 7 -4 0.0701
2 2 10 0.0073

_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.064
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5.0000 5.0000 0.0001 -0.1257 -0.4042 0.8903
-6.0000 -4.0000 1.0000 0.1491 0.6183 -0.8602
-0.0000 -8.0000 -3.0004 -0.0709 -0.4869 -0.8226
-4.0000 6.0000 3.0005 0.2477 0.8976 0.3088
-5.0000 -2.0000 7.0001 -0.3062 0.8570 -0.5248
0.0000 7.0000 6.0004 -0.2013 0.5813 0.7525
5.0000 3.0000 -6.0001 0.2663 -0.7674 0.6337
-1.0000 0.0000 -11.0000 0.9217 -0.3814 -0.1856
1.0000 2.0000 10.0001 -0.7674 0.4227 0.3743
-1.0000 -3.0000 9.9999 -0.8315 0.4535 -0.2794
-0.0000 -4.0000 9.9998 -0.9329 0.2854 -0.2997
-6.0000 -3.0000 -2.9999 0.4993 0.4780 -0.7999
-2.0000 -1.0000 10.0000 -0.6920 0.6652 -0.1599
5.0000 3.0000 5.0000 -0.5921 -0.2615 0.7404
-0.0000 -8.0000 1.9996 -0.4611 -0.2570 -0.7741
6.0000 3.0000 -0.0001 -0.2652 -0.6159 0.7707
-0.0000 0.0000 -11.0000 0.8584 -0.5059 -0.1067
3.0000 7.0000 -3.9998 0.3892 -0.2520 0.8921
2.0000 2.0000 10.0000 -0.8307 0.2982 0.4531

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20927
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.576
_diffrn_reflns_theta_min         4.207
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1768
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -129.00  44.00   1.00    1.00    --  -42.31   0.00 -30.00  173
  2  ω     23.00  97.00   1.00    1.00    --   42.31-125.00-180.00   74
  3  ω     32.00 130.00   1.00    1.00    --  106.63 -30.00  90.00   98
  4  ω     79.00 177.00   1.00    1.00    --  106.63  61.00  90.00   98
  5  ω     35.00 118.00   1.00    1.00    --  106.63-125.00  60.00   83
  6  ω     32.00 130.00   1.00    1.00    --  106.63 -30.00   0.00   98
  7  ω     25.00 109.00   1.00    1.00    --  106.63 -94.00-120.00   84
  8  ω     35.00 118.00   1.00    1.00    --  106.63-125.00 150.00   83
  9  ω   -116.00 -11.00   1.00    1.00    --  -42.31 -77.00-120.00  105
 10  ω     11.00 116.00   1.00    1.00    --   42.31  77.00 150.00  105
 11  ω     83.00 178.00   1.00    1.00    --  106.63  30.00-180.00   95
 12  ω     61.00 178.00   1.00    1.00    --  106.63  15.00 -60.00  117
 13  ω     75.00 178.00   1.00    1.00    --  106.63  77.00 -30.00  103
 14  ω     79.00 177.00   1.00    1.00    --  106.63  61.00  30.00   98
 15  ω   -116.00 -11.00   1.00    1.00    --  -42.31 -77.00 -30.00  105
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0632697000
_diffrn_orient_matrix_UB_12      0.0381310000
_diffrn_orient_matrix_UB_13      -0.0780380000
_diffrn_orient_matrix_UB_21      -0.1244646000
_diffrn_orient_matrix_UB_22      0.0436183000
_diffrn_orient_matrix_UB_23      0.0459886000
_diffrn_orient_matrix_UB_31      0.0788638000
_diffrn_orient_matrix_UB_32      0.0991877000
_diffrn_orient_matrix_UB_33      0.0097022000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.751
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                4353
_reflns_number_total             4417
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.127
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 
;
 Flack x determined using 1853 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.050(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         4417
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0192
_refine_ls_restrained_S_all      1.051
_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)+(0.0189P)²+2.7664P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0450
_refine_ls_wR_factor_ref         0.0454
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.44606(2) 0.38322(2) 0.70323(2) 0.01354(6) Uani 1 1 d . . . . .
Cl1 Cl 0.68288(10) 0.36925(10) 0.69932(8) 0.0183(2) Uani 1 1 d . . . . .
P1 P 0.21392(11) 0.39312(11) 0.69688(7) 0.0137(2) Uani 1 1 d . . . . .
O1 O 0.3097(4) 0.2002(3) 0.8871(2) 0.0211(8) Uani 1 1 d . . . . .
O2 O 0.3636(4) 0.5443(3) 0.8719(2) 0.0194(8) Uani 1 1 d . . . . .
N1 N 0.2013(4) 0.3812(4) 0.8621(2) 0.0126(8) Uani 1 1 d . . . . .
N2 N 0.1117(4) 0.3803(4) 0.9241(2) 0.0182(9) Uani 1 1 d . . . . .
N3 N -0.0151(4) 0.3861(4) 0.8958(2) 0.0196(9) Uani 1 1 d . . . . .
C1 C 0.1305(4) 0.3864(4) 0.7928(3) 0.0140(8) Uani 1 1 d . . . . .
C2 C -0.0072(5) 0.3894(5) 0.8150(3) 0.0195(10) Uani 1 1 d . . . . .
H2 H -0.084280 0.393146 0.779983 0.023 Uiso 1 1 calc R U . . .
C3 C 0.3470(4) 0.3717(4) 0.8796(2) 0.0125(9) Uani 1 1 d . . . . .
C4 C 0.4010(5) 0.2773(4) 0.8944(3) 0.0171(11) Uani 1 1 d . . . . .
C5 C 0.5407(6) 0.2670(4) 0.9167(3) 0.0183(10) Uani 1 1 d . . . . .
H5 H 0.578638 0.203244 0.928099 0.022 Uiso 1 1 calc R U . . .
C6 C 0.6222(5) 0.3519(4) 0.9217(3) 0.0192(11) Uani 1 1 d . . . . .
H6 H 0.717600 0.345404 0.935651 0.023 Uiso 1 1 calc R U . . .
C7 C 0.5689(6) 0.4462(4) 0.9069(3) 0.0180(10) Uani 1 1 d . . . . .
H7 H 0.627289 0.503143 0.910833 0.022 Uiso 1 1 calc R U . . .
C8 C 0.4291(5) 0.4569(4) 0.8863(3) 0.0158(10) Uani 1 1 d . . . . .
C9 C 0.3637(5) 0.1012(4) 0.8997(4) 0.0251(12) Uani 1 1 d . . . . .
H9A H 0.436488 0.087289 0.860581 0.038 Uiso 1 1 calc R U . . .
H9B H 0.288364 0.052517 0.893979 0.038 Uiso 1 1 calc R U . . .
H9C H 0.403124 0.096615 0.952989 0.038 Uiso 1 1 calc R U . . .
C10 C 0.4469(7) 0.6327(4) 0.8749(4) 0.0318(13) Uani 1 1 d . . . . .
H10A H 0.525564 0.626145 0.838378 0.048 Uiso 1 1 calc R U . . .
H10B H 0.481991 0.642215 0.928812 0.048 Uiso 1 1 calc R U . . .
H10C H 0.390244 0.690361 0.859672 0.048 Uiso 1 1 calc R U . . .
C11 C 0.1467(5) 0.2915(4) 0.6370(3) 0.0161(10) Uani 1 1 d . . . . .
C12 C 0.0166(6) 0.2468(4) 0.6484(3) 0.0215(12) Uani 1 1 d . . . . .
H12 H -0.041534 0.268010 0.690550 0.026 Uiso 1 1 calc R U . . .
C13 C -0.0272(6) 0.1716(4) 0.5981(3) 0.0251(12) Uani 1 1 d . . . . .
H13 H -0.115294 0.141071 0.606145 0.030 Uiso 1 1 calc R U . . .
C14 C 0.0568(6) 0.1407(4) 0.5362(3) 0.0229(11) Uani 1 1 d . . . . .
H14 H 0.026200 0.088785 0.502210 0.027 Uiso 1 1 calc R U . . .
C15 C 0.1848(6) 0.1849(4) 0.5236(3) 0.0226(12) Uani 1 1 d . . . . .
H15 H 0.241559 0.163995 0.480659 0.027 Uiso 1 1 calc R U . . .
C16 C 0.2299(6) 0.2600(4) 0.5739(3) 0.0176(11) Uani 1 1 d . . . . .
H16 H 0.318131 0.290212 0.565512 0.021 Uiso 1 1 calc R U . . .
C17 C 0.1533(5) 0.5121(4) 0.6513(3) 0.0170(11) Uani 1 1 d . . . . .
C18 C -0.0039(6) 0.5166(5) 0.6414(4) 0.0290(14) Uani 1 1 d . . . . .
H18A H -0.035833 0.457482 0.612595 0.043 Uiso 1 1 calc R U . . .
H18B H -0.029044 0.576703 0.611763 0.043 Uiso 1 1 calc R U . . .
H18C H -0.048135 0.518455 0.693630 0.043 Uiso 1 1 calc R U . . .
C19 C 0.2225(6) 0.5195(4) 0.5698(3) 0.0205(11) Uani 1 1 d . . . . .
H19A H 0.323837 0.516325 0.575850 0.031 Uiso 1 1 calc R U . . .
H19B H 0.196758 0.582840 0.544835 0.031 Uiso 1 1 calc R U . . .
H19C H 0.191066 0.464049 0.536498 0.031 Uiso 1 1 calc R U . . .
C20 C 0.2043(5) 0.5986(4) 0.7028(3) 0.0246(11) Uani 1 1 d . . . . .
H20A H 0.162291 0.593483 0.755489 0.037 Uiso 1 1 calc R U . . .
H20B H 0.177276 0.661994 0.678487 0.037 Uiso 1 1 calc R U . . .
H20C H 0.305866 0.595546 0.707519 0.037 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 Cl1 2.2835(10) . ?
Au1 P1 2.2364(11) . ?
P1 C1 1.811(5) . ?
P1 C11 1.817(5) . ?
P1 C17 1.866(5) . ?
O1 C4 1.363(6) . ?
O1 C9 1.441(6) . ?
O2 C8 1.353(6) . ?
O2 C10 1.432(6) . ?
N1 N2 1.356(5) . ?
N1 C1 1.357(6) . ?
N1 C3 1.436(5) . ?
N2 N3 1.312(5) . ?
N3 C2 1.368(6) . ?
C1 C2 1.376(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(7) . ?
C3 C8 1.393(7) . ?
C4 C5 1.400(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.395(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.399(8) . ?
C11 C16 1.398(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.520(8) . ?
C17 C19 1.534(7) . ?
C17 C20 1.532(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
P1 Au1 Cl1 175.40(5) . . ?
C1 P1 Au1 113.26(15) . . ?
C1 P1 C11 107.8(2) . . ?
C1 P1 C17 106.0(2) . . ?
C11 P1 Au1 109.69(18) . . ?
C11 P1 C17 107.4(2) . . ?
C17 P1 Au1 112.45(18) . . ?
C4 O1 C9 117.0(4) . . ?
C8 O2 C10 116.9(4) . . ?
N2 N1 C1 110.5(3) . . ?
N2 N1 C3 117.3(4) . . ?
C1 N1 C3 132.1(4) . . ?
N3 N2 N1 107.8(4) . . ?
N2 N3 C2 108.3(4) . . ?
N1 C1 P1 123.7(3) . . ?
N1 C1 C2 104.3(4) . . ?
C2 C1 P1 131.9(4) . . ?
N3 C2 C1 109.0(4) . . ?
N3 C2 H2 125.5 . . ?
C1 C2 H2 125.5 . . ?
C4 C3 N1 118.8(4) . . ?
C4 C3 C8 121.3(4) . . ?
C8 C3 N1 119.7(5) . . ?
O1 C4 C3 115.7(4) . . ?
O1 C4 C5 124.5(5) . . ?
C3 C4 C5 119.7(5) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 C4 118.5(5) . . ?
C6 C5 H5 120.7 . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 122.0(5) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.6(5) . . ?
C8 C7 H7 120.2 . . ?
O2 C8 C3 115.7(4) . . ?
O2 C8 C7 125.6(5) . . ?
C3 C8 C7 118.8(5) . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O2 C10 H10A 109.5 . . ?
O2 C10 H10B 109.5 . . ?
O2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 P1 124.2(4) . . ?
C16 C11 P1 116.7(4) . . ?
C16 C11 C12 119.1(5) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(5) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.3(5) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.5(5) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.6(5) . . ?
C16 C15 H15 120.2 . . ?
C11 C16 H16 119.7 . . ?
C15 C16 C11 120.6(5) . . ?
C15 C16 H16 119.7 . . ?
C18 C17 P1 112.9(4) . . ?
C18 C17 C19 109.3(5) . . ?
C18 C17 C20 110.5(5) . . ?
C19 C17 P1 107.0(4) . . ?
C20 C17 P1 108.2(4) . . ?
C20 C17 C19 108.9(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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 3.3(5) . . . . ?
Au1 P1 C1 C2 -179.9(5) . . . . ?
Au1 P1 C11 C12 149.2(4) . . . . ?
Au1 P1 C11 C16 -33.3(4) . . . . ?
Au1 P1 C17 C18 176.0(4) . . . . ?
Au1 P1 C17 C19 55.8(4) . . . . ?
Au1 P1 C17 C20 -61.4(4) . . . . ?
P1 C1 C2 N3 -177.2(5) . . . . ?
P1 C11 C12 C13 178.2(4) . . . . ?
P1 C11 C16 C15 -178.0(4) . . . . ?
O1 C4 C5 C6 179.9(5) . . . . ?
N1 N2 N3 C2 0.8(7) . . . . ?
N1 C1 C2 N3 0.0(7) . . . . ?
N1 C3 C4 O1 3.1(7) . . . . ?
N1 C3 C4 C5 -175.7(4) . . . . ?
N1 C3 C8 O2 -2.9(6) . . . . ?
N1 C3 C8 C7 177.0(4) . . . . ?
N2 N1 C1 P1 178.0(4) . . . . ?
N2 N1 C1 C2 0.5(6) . . . . ?
N2 N1 C3 C4 80.2(6) . . . . ?
N2 N1 C3 C8 -95.7(6) . . . . ?
N2 N3 C2 C1 -0.6(8) . . . . ?
C1 P1 C11 C12 25.5(5) . . . . ?
C1 P1 C11 C16 -157.0(4) . . . . ?
C1 P1 C17 C18 -59.7(5) . . . . ?
C1 P1 C17 C19 -179.9(3) . . . . ?
C1 P1 C17 C20 62.9(4) . . . . ?
C1 N1 N2 N3 -0.8(7) . . . . ?
C1 N1 C3 C4 -95.8(7) . . . . ?
C1 N1 C3 C8 88.3(7) . . . . ?
C3 N1 N2 N3 -177.7(5) . . . . ?
C3 N1 C1 P1 -5.8(9) . . . . ?
C3 N1 C1 C2 176.7(6) . . . . ?
C3 C4 C5 C6 -1.4(7) . . . . ?
C4 C3 C8 O2 -178.7(4) . . . . ?
C4 C3 C8 C7 1.2(7) . . . . ?
C4 C5 C6 C7 1.3(8) . . . . ?
C5 C6 C7 C8 -0.1(8) . . . . ?
C6 C7 C8 O2 178.7(5) . . . . ?
C6 C7 C8 C3 -1.2(7) . . . . ?
C8 C3 C4 O1 178.9(4) . . . . ?
C8 C3 C4 C5 0.1(7) . . . . ?
C9 O1 C4 C3 178.1(4) . . . . ?
C9 O1 C4 C5 -3.1(7) . . . . ?
C10 O2 C8 C3 -177.3(4) . . . . ?
C10 O2 C8 C7 2.8(7) . . . . ?
C11 P1 C1 N1 124.9(5) . . . . ?
C11 P1 C1 C2 -58.4(6) . . . . ?
C11 P1 C17 C18 55.2(5) . . . . ?
C11 P1 C17 C19 -65.0(4) . . . . ?
C11 P1 C17 C20 177.8(4) . . . . ?
C11 C12 C13 C14 -0.4(8) . . . . ?
C12 C11 C16 C15 -0.4(8) . . . . ?
C12 C13 C14 C15 -0.4(8) . . . . ?
C13 C14 C15 C16 0.7(8) . . . . ?
C14 C15 C16 C11 -0.4(8) . . . . ?
C16 C11 C12 C13 0.7(8) . . . . ?
C17 P1 C1 N1 -120.4(5) . . . . ?
C17 P1 C1 C2 56.4(6) . . . . ?
C17 P1 C11 C12 -88.3(5) . . . . ?
C17 P1 C11 C16 89.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.536
_oxdiff_exptl_absorpt_empirical_full_min 0.628
