# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_ps-002
_audit_block_doi                 10.5517/ccdc.csd.cc25k7gg
_database_code_depnum_ccdc_archive 'CCDC 2012565'
loop_
_audit_author_name
_audit_author_address
'Aleksandra Paderina'
;St Petersburg State University
Russia
;
_audit_update_record             
;
2020-06-27 deposited with the CCDC.	2020-09-02 downloaded from the CCDC.
;
_audit_creation_date             2020-04-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H23 Au N3 O P'
_chemical_formula_sum            'C30 H23 Au N3 O P'
_chemical_formula_weight         669.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         'P1 Au1 C32 O1 N3'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.4121(5)
_cell_length_b                   11.9530(5)
_cell_length_c                   12.0119(5)
_cell_angle_alpha                109.897(4)
_cell_angle_beta                 111.317(4)
_cell_angle_gamma                100.110(4)
_cell_volume                     1230.74(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5088
_cell_measurement_temperature    100(11)
_cell_measurement_theta_max      30.7410
_cell_measurement_theta_min      3.2290
_shelx_estimated_absorpt_T_max   0.807
_shelx_estimated_absorpt_T_min   0.261
_exptl_absorpt_coefficient_mu    6.071
_exptl_absorpt_correction_T_max  0.807
_exptl_absorpt_correction_T_min  0.261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             654
_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.254
_exptl_crystal_size_min          0.037
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.875
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11477
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.892
_diffrn_reflns_theta_min         2.860
_diffrn_ambient_temperature      100(11)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -81.00    2.00   1.0000    5.3700
omega____ theta____ kappa____ phi______ frames
    -      -22.4241  -77.0000   30.0000 83

#__ type_ start__ end____ width___ exp.time_
  2 omega   65.00   93.00   1.0000    5.3700
omega____ theta____ kappa____ phi______ frames
    -       23.3616   77.0000  -30.0000 28

#__ type_ start__ end____ width___ exp.time_
  3 omega  -44.00   38.00   1.0000    5.3700
omega____ theta____ kappa____ phi______ frames
    -       23.3616  -57.0000   90.0000 82

#__ type_ start__ end____ width___ exp.time_
  4 omega   -7.00   42.00   1.0000    5.3700
omega____ theta____ kappa____ phi______ frames
    -       23.3616   77.0000  -30.0000 49

#__ type_ start__ end____ width___ exp.time_
  5 omega  -24.00   64.00   1.0000    5.3700
omega____ theta____ kappa____ phi______ frames
    -       23.3616  -99.0000 -150.0000 88

#__ type_ start__ end____ width___ exp.time_
  6 omega   42.00   81.00   1.0000    5.3700
omega____ theta____ kappa____ phi______ frames
    -       23.3616   57.0000  -30.0000 39

#__ type_ start__ end____ width___ exp.time_
  7 omega   56.00   92.00   1.0000    5.3700
omega____ theta____ kappa____ phi______ frames
    -       23.3616   57.0000 -120.0000 36
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0592347000
_diffrn_orient_matrix_UB_12      -0.0054877000
_diffrn_orient_matrix_UB_13      -0.0571349000
_diffrn_orient_matrix_UB_21      0.0114836000
_diffrn_orient_matrix_UB_22      -0.0521741000
_diffrn_orient_matrix_UB_23      -0.0406646000
_diffrn_orient_matrix_UB_31      -0.0491254000
_diffrn_orient_matrix_UB_32      -0.0419120000
_diffrn_orient_matrix_UB_33      0.0082497000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6282
_reflns_number_total             6807
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.51
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.753
_refine_diff_density_min         -1.375
_refine_diff_density_rms         0.169
_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     320
_refine_ls_number_reflns         6807
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0300
_refine_ls_restrained_S_all      1.051
_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)+(0.0141P)²+0.0265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0620
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C16) = Uanis(C17)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11),
 C12(H12), C13(H13), C14(H14), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
3.b Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.35028(2) 0.27441(2) 0.62989(2) 0.00959(4) Uani 1 1 d . . . . .
P1 P 0.39458(9) 0.20387(8) 0.78776(9) 0.00809(17) Uani 1 1 d . . . . .
O1 O 0.3603(3) 0.4648(2) 0.2837(3) 0.0116(5) Uani 1 1 d . . . . .
H1 H 0.4400 0.5104 0.3482 0.017 Uiso 1 1 calc GR . . . .
N1 N 0.1215(3) 0.0644(3) 0.6815(3) 0.0137(6) Uani 1 1 d . . . . .
N2 N 0.5620(3) 0.2949(3) 1.0548(3) 0.0132(6) Uani 1 1 d . . . . .
N3 N 0.5036(3) 0.0438(3) 0.6628(3) 0.0115(6) Uani 1 1 d . . . . .
C1 C -0.0046(4) 0.0049(3) 0.6739(4) 0.0175(8) Uani 1 1 d . . . . .
H1A H -0.0821 -0.0498 0.5904 0.021 Uiso 1 1 calc R . . . .
C2 C -0.0250(4) 0.0215(3) 0.7865(4) 0.0186(9) Uani 1 1 d . . . . .
H2 H -0.1139 -0.0223 0.7779 0.022 Uiso 1 1 calc R . . . .
C3 C 0.0878(4) 0.1032(3) 0.9095(4) 0.0145(7) Uani 1 1 d . . . . .
H3 H 0.0765 0.1160 0.9857 0.017 Uiso 1 1 calc R . . . .
C4 C 0.2199(4) 0.1670(3) 0.9192(4) 0.0114(7) Uani 1 1 d . . . . .
H4 H 0.2982 0.2238 1.0014 0.014 Uiso 1 1 calc R . . . .
C5 C 0.2303(4) 0.1428(3) 0.8023(4) 0.0095(7) Uani 1 1 d . . . . .
C6 C 0.6715(4) 0.3787(3) 1.1728(4) 0.0179(8) Uani 1 1 d . . . . .
H6 H 0.6878 0.3611 1.2455 0.021 Uiso 1 1 calc R . . . .
C7 C 0.7630(4) 0.4916(3) 1.1932(4) 0.0159(8) Uani 1 1 d . . . . .
H7 H 0.8392 0.5472 1.2771 0.019 Uiso 1 1 calc R . . . .
C8 C 0.7384(4) 0.5189(3) 1.0865(4) 0.0152(8) Uani 1 1 d . . . . .
H8 H 0.7981 0.5933 1.0971 0.018 Uiso 1 1 calc R . . . .
C9 C 0.6227(4) 0.4337(3) 0.9623(4) 0.0119(7) Uani 1 1 d . . . . .
H9 H 0.6022 0.4503 0.8886 0.014 Uiso 1 1 calc R . . . .
C10 C 0.5387(3) 0.3227(3) 0.9521(4) 0.0091(7) Uani 1 1 d . . . . .
C11 C 0.5509(4) -0.0553(3) 0.6382(4) 0.0150(8) Uani 1 1 d . . . . .
H11 H 0.5826 -0.0743 0.5731 0.018 Uiso 1 1 calc R . . . .
C12 C 0.5551(4) -0.1303(3) 0.7037(4) 0.0144(8) Uani 1 1 d . . . . .
H12 H 0.5889 -0.1979 0.6830 0.017 Uiso 1 1 calc R . . . .
C13 C 0.5083(4) -0.1036(3) 0.8012(4) 0.0142(7) Uani 1 1 d . . . . .
H13 H 0.5116 -0.1517 0.8482 0.017 Uiso 1 1 calc R . . . .
C14 C 0.4562(4) -0.0027(3) 0.8267(4) 0.0111(7) Uani 1 1 d . . . . .
H14 H 0.4217 0.0168 0.8897 0.013 Uiso 1 1 calc R . . . .
C15 C 0.4570(3) 0.0676(3) 0.7569(3) 0.0076(6) Uani 1 1 d . . . . .
C16 C 0.3116(4) 0.3450(3) 0.4972(4) 0.0100(5) Uani 1 1 d . . . . .
C17 C 0.2882(4) 0.3927(3) 0.4221(4) 0.0100(5) Uani 1 1 d . . . . .
C18 C 0.2499(3) 0.4490(3) 0.3276(3) 0.0087(7) Uani 1 1 d . . . . .
C19 C 0.2272(4) 0.5748(3) 0.3899(3) 0.0091(7) Uani 1 1 d . . . . .
C20 C 0.1567(4) 0.5875(3) 0.4704(4) 0.0125(7) Uani 1 1 d . . . . .
H20 H 0.1338 0.5234 0.4945 0.015 Uiso 1 1 calc R . . . .
C21 C 0.1204(4) 0.6952(3) 0.5148(4) 0.0161(8) Uani 1 1 d . . . . .
H21 H 0.0745 0.7034 0.5692 0.019 Uiso 1 1 calc R . . . .
C22 C 0.1531(4) 0.7912(3) 0.4775(4) 0.0168(8) Uani 1 1 d . . . . .
H22 H 0.1273 0.8627 0.5054 0.020 Uiso 1 1 calc R . . . .
C23 C 0.2236(4) 0.7788(3) 0.3990(4) 0.0163(8) Uani 1 1 d . . . . .
H23 H 0.2456 0.8427 0.3743 0.020 Uiso 1 1 calc R . . . .
C24 C 0.2624(4) 0.6725(3) 0.3561(4) 0.0126(7) Uani 1 1 d . . . . .
H24 H 0.3119 0.6664 0.3047 0.015 Uiso 1 1 calc R . . . .
C25 C 0.1069(4) 0.3634(3) 0.2014(3) 0.0092(7) Uani 1 1 d . . . . .
C26 C 0.0696(4) 0.3900(3) 0.0924(4) 0.0142(7) Uani 1 1 d . . . . .
H26 H 0.1347 0.4571 0.0965 0.017 Uiso 1 1 calc R . . . .
C27 C -0.0610(4) 0.3201(3) -0.0213(4) 0.0167(8) Uani 1 1 d . . . . .
H27 H -0.0828 0.3383 -0.0940 0.020 Uiso 1 1 calc R . . . .
C28 C -0.1600(4) 0.2218(3) -0.0263(4) 0.0180(8) Uani 1 1 d . . . . .
H28 H -0.2492 0.1746 -0.1025 0.022 Uiso 1 1 calc R . . . .
C29 C -0.1271(4) 0.1939(3) 0.0804(4) 0.0175(8) Uani 1 1 d . . . . .
H29 H -0.1938 0.1278 0.0764 0.021 Uiso 1 1 calc R . . . .
C30 C 0.0065(4) 0.2647(3) 0.1949(4) 0.0126(7) Uani 1 1 d . . . . .
H30 H 0.0285 0.2458 0.2673 0.015 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.2601(10) . ?
Au1 C16 1.996(4) . ?
P1 C5 1.831(3) . ?
P1 C10 1.831(4) . ?
P1 C15 1.830(3) . ?
O1 H1 0.8200 . ?
O1 C18 1.438(4) . ?
N1 C1 1.334(4) . ?
N1 C5 1.332(4) . ?
N2 C6 1.330(4) . ?
N2 C10 1.335(5) . ?
N3 C11 1.343(4) . ?
N3 C15 1.350(4) . ?
C1 H1A 0.9300 . ?
C1 C2 1.398(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.367(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.393(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.394(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.375(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.394(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.395(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.377(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.393(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.375(5) . ?
C16 C17 1.199(5) . ?
C17 C18 1.478(5) . ?
C18 C19 1.537(4) . ?
C18 C25 1.527(5) . ?
C19 C20 1.398(5) . ?
C19 C24 1.394(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.391(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.399(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.377(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.390(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.386(5) . ?
C25 C30 1.392(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.374(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.388(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.373(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.395(5) . ?
C30 H30 0.9300 . ?

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
C16 Au1 P1 177.06(9) . . ?
C5 P1 Au1 113.27(12) . . ?
C5 P1 C10 109.16(16) . . ?
C10 P1 Au1 113.19(11) . . ?
C15 P1 Au1 115.15(12) . . ?
C15 P1 C5 101.34(14) . . ?
C15 P1 C10 103.69(15) . . ?
C18 O1 H1 109.5 . . ?
C5 N1 C1 117.4(3) . . ?
C6 N2 C10 117.5(3) . . ?
C11 N3 C15 116.4(3) . . ?
N1 C1 H1A 118.7 . . ?
N1 C1 C2 122.6(4) . . ?
C2 C1 H1A 118.7 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.0(3) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.2(3) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 121.2 . . ?
C5 C4 C3 117.6(3) . . ?
C5 C4 H4 121.2 . . ?
N1 C5 P1 109.3(3) . . ?
N1 C5 C4 124.2(3) . . ?
C4 C5 P1 126.4(3) . . ?
N2 C6 H6 118.3 . . ?
N2 C6 C7 123.4(4) . . ?
C7 C6 H6 118.3 . . ?
C6 C7 H7 120.7 . . ?
C8 C7 C6 118.6(3) . . ?
C8 C7 H7 120.7 . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.1(3) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 121.1 . . ?
C8 C9 C10 117.8(3) . . ?
C10 C9 H9 121.1 . . ?
N2 C10 P1 117.7(2) . . ?
N2 C10 C9 123.6(3) . . ?
C9 C10 P1 118.7(3) . . ?
N3 C11 H11 118.1 . . ?
N3 C11 C12 123.8(3) . . ?
C12 C11 H11 118.1 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.0(3) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 120.9 . . ?
C12 C13 C14 118.2(3) . . ?
C14 C13 H13 120.9 . . ?
C13 C14 H14 120.6 . . ?
C15 C14 C13 118.7(3) . . ?
C15 C14 H14 120.6 . . ?
N3 C15 P1 114.9(3) . . ?
N3 C15 C14 123.9(3) . . ?
C14 C15 P1 121.3(3) . . ?
C17 C16 Au1 176.7(3) . . ?
C16 C17 C18 176.5(4) . . ?
O1 C18 C17 110.3(3) . . ?
O1 C18 C19 111.6(3) . . ?
O1 C18 C25 105.5(3) . . ?
C17 C18 C19 110.9(3) . . ?
C17 C18 C25 112.1(3) . . ?
C25 C18 C19 106.3(3) . . ?
C20 C19 C18 120.0(3) . . ?
C24 C19 C18 120.7(3) . . ?
C24 C19 C20 119.0(3) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.5(3) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 119.9(3) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.4(3) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 121.0(3) . . ?
C24 C23 H23 119.5 . . ?
C19 C24 H24 120.0 . . ?
C23 C24 C19 120.1(3) . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C18 119.3(3) . . ?
C26 C25 C30 118.3(3) . . ?
C30 C25 C18 122.2(3) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.9(3) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C28 119.2(4) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.4(3) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0(3) . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 120.3(4) . . ?
C25 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_7093-11003-vii
_audit_block_doi                 10.5517/ccdc.csd.cc25k7hh
_database_code_depnum_ccdc_archive 'CCDC 2012566'
loop_
_audit_author_name
_audit_author_address
'Aleksandra Paderina'
;St Petersburg State University
Russia
;
_audit_update_record             
;
2020-06-27 deposited with the CCDC.	2020-09-02 downloaded from the CCDC.
;
_audit_creation_date             2020-04-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H17 Au N3 P'
_chemical_formula_sum            'C23 H17 Au N3 P'
_chemical_formula_weight         563.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Au2 P2 C36 PB1 N6'
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'
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                   8.5575(3)
_cell_length_b                   10.8642(5)
_cell_length_c                   21.2885(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.365(4)
_cell_angle_gamma                90
_cell_volume                     1978.64(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2314
_cell_measurement_temperature    100(11)
_cell_measurement_theta_max      30.0040
_cell_measurement_theta_min      3.0250
_shelx_estimated_absorpt_T_max   0.275
_shelx_estimated_absorpt_T_min   0.147
_exptl_absorpt_coefficient_mu    7.529
_exptl_absorpt_correction_T_max  0.275
_exptl_absorpt_correction_T_min  0.147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.412
_exptl_crystal_size_mid          0.348
_exptl_crystal_size_min          0.231
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0767
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            9326
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.679
_diffrn_ambient_temperature      100(11)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -80.00  -27.00   1.0000    1.1700
omega____ theta____ kappa____ phi______ frames
    -      -22.4241  -77.0000  -90.0000 53

#__ type_ start__ end____ width___ exp.time_
  2 omega  -25.00   57.00   1.0000    1.1700
omega____ theta____ kappa____ phi______ frames
    -       23.3616  -99.0000    0.0000 82

#__ type_ start__ end____ width___ exp.time_
  3 omega  -14.00   59.00   1.0000    1.1700
omega____ theta____ kappa____ phi______ frames
    -       23.3616  -99.0000  120.0000 73

#__ type_ start__ end____ width___ exp.time_
  4 omega   55.00   88.00   1.0000    1.1700
omega____ theta____ kappa____ phi______ frames
    -       23.3616   57.0000  150.0000 33
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0491227000
_diffrn_orient_matrix_UB_12      -0.0186118000
_diffrn_orient_matrix_UB_13      -0.0246454000
_diffrn_orient_matrix_UB_21      -0.0286597000
_diffrn_orient_matrix_UB_22      -0.0610648000
_diffrn_orient_matrix_UB_23      0.0023891000
_diffrn_orient_matrix_UB_31      -0.0602943000
_diffrn_orient_matrix_UB_32      0.0138473000
_diffrn_orient_matrix_UB_33      -0.0222964000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3617
_reflns_number_total             4529
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.51
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.136
_refine_diff_density_min         -1.670
_refine_diff_density_rms         0.207
_refine_ls_extinction_coef       0.00069(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4529
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.018
_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)+(0.0105P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0767
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11),
 C12(H12), C13(H13), C14(H14), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.36894(2) 0.49121(2) 0.37877(2) 0.01429(9) Uani 1 1 d . . . . .
P1 P 0.47728(16) 0.67471(14) 0.40533(7) 0.0136(3) Uani 1 1 d . . . . .
N1 N 0.7658(5) 0.6124(4) 0.3770(2) 0.0163(11) Uani 1 1 d . . . . .
N2 N 0.5294(5) 0.8979(5) 0.3510(2) 0.0219(12) Uani 1 1 d . . . . .
N3 N 0.3621(5) 0.6558(5) 0.5196(2) 0.0207(12) Uani 1 1 d . . . . .
C1 C 0.9192(6) 0.5909(5) 0.3890(3) 0.0179(13) Uani 1 1 d . . . . .
H1 H 0.9789 0.5547 0.3568 0.022 Uiso 1 1 calc R . . . .
C2 C 0.9937(6) 0.6186(5) 0.4453(3) 0.0197(14) Uani 1 1 d . . . . .
H2 H 1.1014 0.6001 0.4518 0.024 Uiso 1 1 calc R . . . .
C3 C 0.9089(6) 0.6737(5) 0.4922(3) 0.0175(13) Uani 1 1 d . . . . .
H3 H 0.9569 0.6941 0.5315 0.021 Uiso 1 1 calc R . . . .
C4 C 0.7517(6) 0.6985(5) 0.4802(3) 0.0149(12) Uani 1 1 d . . . . .
H4 H 0.6905 0.7377 0.5110 0.018 Uiso 1 1 calc R . . . .
C5 C 0.6862(6) 0.6652(5) 0.4230(3) 0.0123(12) Uani 1 1 d . . . . .
C6 C 0.4992(7) 0.9851(6) 0.3080(3) 0.0237(15) Uani 1 1 d . . . . .
H6 H 0.5567 1.0598 0.3109 0.028 Uiso 1 1 calc R . . . .
C7 C 0.3902(7) 0.9736(6) 0.2598(3) 0.0230(14) Uani 1 1 d . . . . .
H7 H 0.3713 1.0393 0.2312 0.028 Uiso 1 1 calc R . . . .
C8 C 0.3090(7) 0.8643(6) 0.2540(3) 0.0258(15) Uani 1 1 d . . . . .
H8 H 0.2332 0.8531 0.2212 0.031 Uiso 1 1 calc R . . . .
C9 C 0.3401(7) 0.7717(5) 0.2969(3) 0.0189(13) Uani 1 1 d . . . . .
H9 H 0.2870 0.6951 0.2936 0.023 Uiso 1 1 calc R . . . .
C10 C 0.4498(6) 0.7917(5) 0.3449(3) 0.0165(13) Uani 1 1 d . . . . .
C11 C 0.3026(6) 0.6970(6) 0.5739(3) 0.0212(14) Uani 1 1 d . . . . .
H11 H 0.2819 0.6391 0.6061 0.025 Uiso 1 1 calc R . . . .
C12 C 0.2709(6) 0.8191(5) 0.5847(3) 0.0198(14) Uani 1 1 d . . . . .
H12 H 0.2247 0.8445 0.6227 0.024 Uiso 1 1 calc R . . . .
C13 C 0.3067(7) 0.9026(6) 0.5399(3) 0.0302(17) Uani 1 1 d . . . . .
H13 H 0.2880 0.9877 0.5466 0.036 Uiso 1 1 calc R . . . .
C14 C 0.3701(7) 0.8632(5) 0.4850(3) 0.0215(14) Uani 1 1 d . . . . .
H14 H 0.3964 0.9209 0.4534 0.026 Uiso 1 1 calc R . . . .
C15 C 0.3954(6) 0.7402(5) 0.4759(3) 0.0130(12) Uani 1 1 d . . . . .
C16 C 0.2626(6) 0.3331(5) 0.3560(3) 0.0179(13) Uani 1 1 d . . . . .
C17 C 0.1904(7) 0.2415(5) 0.3460(3) 0.0181(13) Uani 1 1 d . . . . .
C18 C 0.1017(6) 0.1291(5) 0.3378(3) 0.0151(13) Uani 1 1 d . . . . .
C19 C 0.1018(7) 0.0381(6) 0.3847(3) 0.0242(14) Uani 1 1 d . . . . .
H19 H 0.1633 0.0490 0.4220 0.029 Uiso 1 1 calc R . . . .
C20 C 0.0131(7) -0.0670(6) 0.3768(3) 0.0277(16) Uani 1 1 d . . . . .
H20 H 0.0140 -0.1277 0.4089 0.033 Uiso 1 1 calc R . . . .
C21 C -0.0763(7) -0.0849(6) 0.3235(3) 0.0255(15) Uani 1 1 d . . . . .
H21 H -0.1375 -0.1574 0.3189 0.031 Uiso 1 1 calc R . . . .
C22 C -0.0775(6) 0.0027(5) 0.2762(3) 0.0211(14) Uani 1 1 d . . . . .
H22 H -0.1381 -0.0105 0.2388 0.025 Uiso 1 1 calc R . . . .
C23 C 0.0100(6) 0.1099(5) 0.2833(3) 0.0174(13) Uani 1 1 d . . . . .
H23 H 0.0076 0.1704 0.2511 0.021 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.2645(15) . ?
Au1 C16 1.998(6) . ?
P1 C5 1.821(5) . ?
P1 C10 1.820(6) . ?
P1 C15 1.817(5) . ?
N1 C1 1.352(7) . ?
N1 C5 1.336(6) . ?
N2 C6 1.339(7) . ?
N2 C10 1.345(7) . ?
N3 C11 1.351(7) . ?
N3 C15 1.341(7) . ?
C1 C2 1.377(8) . ?
C2 C3 1.385(7) . ?
C3 C4 1.389(7) . ?
C4 C5 1.377(8) . ?
C6 C7 1.375(9) . ?
C7 C8 1.379(8) . ?
C8 C9 1.380(8) . ?
C9 C10 1.388(8) . ?
C11 C12 1.374(8) . ?
C12 C13 1.357(8) . ?
C13 C14 1.368(8) . ?
C14 C15 1.369(7) . ?
C16 C17 1.188(8) . ?
C17 C18 1.446(8) . ?
C18 C19 1.406(8) . ?
C18 C23 1.399(8) . ?
C19 C20 1.379(8) . ?
C20 C21 1.367(9) . ?
C21 C22 1.386(8) . ?
C22 C23 1.391(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16 Au1 P1 177.06(16) . . ?
C5 P1 Au1 113.31(18) . . ?
C10 P1 Au1 113.1(2) . . ?
C10 P1 C5 107.2(2) . . ?
C15 P1 Au1 112.79(18) . . ?
C15 P1 C5 104.3(3) . . ?
C15 P1 C10 105.4(2) . . ?
C5 N1 C1 116.4(5) . . ?
C6 N2 C10 116.8(5) . . ?
C15 N3 C11 117.3(5) . . ?
N1 C1 C2 123.7(5) . . ?
C1 C2 C3 118.8(5) . . ?
C2 C3 C4 118.2(5) . . ?
C5 C4 C3 118.9(5) . . ?
N1 C5 P1 112.8(4) . . ?
N1 C5 C4 123.9(5) . . ?
C4 C5 P1 123.0(4) . . ?
N2 C6 C7 124.2(6) . . ?
C6 C7 C8 118.5(6) . . ?
C7 C8 C9 118.6(6) . . ?
C8 C9 C10 119.3(6) . . ?
N2 C10 P1 118.3(4) . . ?
N2 C10 C9 122.5(6) . . ?
C9 C10 P1 119.1(4) . . ?
N3 C11 C12 122.8(6) . . ?
C13 C12 C11 118.7(6) . . ?
C12 C13 C14 119.5(6) . . ?
C13 C14 C15 119.6(6) . . ?
N3 C15 P1 113.5(4) . . ?
N3 C15 C14 122.1(5) . . ?
C14 C15 P1 124.4(4) . . ?
C17 C16 Au1 174.6(5) . . ?
C16 C17 C18 176.7(6) . . ?
C19 C18 C17 121.0(5) . . ?
C23 C18 C17 120.6(5) . . ?
C23 C18 C19 118.3(5) . . ?
C20 C19 C18 120.3(6) . . ?
C21 C20 C19 121.0(6) . . ?
C20 C21 C22 120.0(6) . . ?
C21 C22 C23 120.1(6) . . ?
C22 C23 C18 120.3(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3ver0-11226-ps003_1
_audit_block_doi                 10.5517/ccdc.csd.cc25k7jj
_database_code_depnum_ccdc_archive 'CCDC 2012567'
loop_
_audit_author_name
_audit_author_address
'Aleksandra Paderina'
;St Petersburg State University
Russia
;
_audit_update_record             
;
2020-06-27 deposited with the CCDC.	2020-09-02 downloaded from the CCDC.
;
_audit_creation_date             2020-04-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C69 H51 Au3 Cu3 N9 P3), 6(B F4), 6(C H1.50 N0.50)'
_chemical_formula_sum            'C144 H111 Au6 B6 Cu6 F24 N21 P6'
_chemical_formula_weight         4405.34
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C46 H34 N6 P2 Au2 Cu1 B1 F4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_H-M_alt        'P 32 2 1'
_space_group_name_Hall           'P 32 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'

_cell_length_a                   15.2140(2)
_cell_length_b                   15.2140(2)
_cell_length_c                   19.3663(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3882.07(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    23100
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      75.9760
_cell_measurement_theta_min      4.0160
_shelx_estimated_absorpt_T_max   0.155
_shelx_estimated_absorpt_T_min   0.092
_exptl_absorpt_coefficient_mu    12.535
_exptl_absorpt_correction_T_max  0.155
_exptl_absorpt_correction_T_min  0.092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2127
_exptl_crystal_recrystallization_method 'acetonitrile-diethyl ether'
_exptl_crystal_size_max          0.365
_exptl_crystal_size_mid          0.306
_exptl_crystal_size_min          0.237
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36133
_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         72.498
_diffrn_reflns_theta_min         3.354
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3829
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_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    -67.00  25.00   1.00    1.72    --  -40.38  38.00 -90.00   92
  2  ω     53.00  81.00   1.00    1.72    --   40.38 -99.00  60.00   28
  3  ω     32.00  86.00   1.00    6.88    --  113.00 -95.00  60.00   54
  4  ω     56.00 104.00   1.00    6.88    --  113.00 -95.00 120.00   48
  5  ω     86.00 175.00   1.00    6.88    --  113.00  45.00 150.00   89
  6  ω    102.00 176.00   1.00    6.88    --  113.00 112.00  90.00   74
  7  ω    102.00 127.00   1.00    6.88    --  113.00 112.00  30.00   25
  8  ω     88.00 116.00   1.00    1.72    --   40.38 178.00 -30.00   28
  9  ω     92.00 177.00   1.00    6.88    --  113.00  77.00-120.00   85
 10  ω    101.00 127.00   1.00    6.88    --  113.00 112.00-180.00   26
 11  ω     77.00 142.00   1.00    6.88    --  113.00 -77.00-180.00   65
 12  ω     36.00 115.00   1.00    6.88    --  113.00-112.00-150.00   79
 13  ω     31.00  60.00   1.00    6.88    --  113.00 -95.00-150.00   29
 14  ω   -116.00 -14.00   1.00    1.72    --  -40.38 -38.00  90.00  102
 15  ω    -71.00 -45.00   1.00    1.72    --  -40.38 -38.00-150.00   26
 16  ω   -124.00 -35.00   1.00    1.72    --  -40.38-178.00-120.00   89
 17  ω   -112.00 -82.00   1.00    1.72    --  -40.38 -38.00-150.00   30
 18  ω    -72.00 -35.00   1.00    1.72    --  -40.38-178.00  60.00   37
 19  ω      2.00  75.00   1.00    1.72    --   40.38 -99.00 150.00   73
 20  ω    109.00 166.00   1.00    6.88    --  113.00 112.00-150.00   57
 21  ω     41.00 115.00   1.00    6.88    --  113.00-112.00  30.00   74
 22  ω    115.00 167.00   1.00    6.88    --  113.00 112.00 -30.00   52
 23  ω     89.00 115.00   1.00    6.88    --  113.00-112.00 -60.00   26
 24  ω     45.00  72.00   1.00    6.88    --  113.00-112.00  60.00   27
 25  ω     96.00 122.00   1.00    6.88    --  113.00  61.00  60.00   26
 26  ω     75.00 101.00   1.00    6.88    --  113.00 -95.00 -60.00   26
 27  ω    153.00 178.00   1.00    6.88    --  113.00 112.00 -90.00   25
 28  ω     82.00 177.00   1.00    6.88    --  113.00  30.00 -30.00   95
 29  ω     82.00 109.00   1.00    6.88    --  113.00 -95.00  60.00   27
 30  ω     95.00 135.00   1.00    6.88    --  113.00 -45.00  30.00   40
 31  ω     39.00 101.00   1.00    6.88    --  113.00 -45.00-180.00   62
;
_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      0.0559297000
_diffrn_orient_matrix_UB_12      0.1162590000
_diffrn_orient_matrix_UB_13      -0.0075407000
_diffrn_orient_matrix_UB_21      -0.0815093000
_diffrn_orient_matrix_UB_22      0.0042464000
_diffrn_orient_matrix_UB_23      0.0447919000
_diffrn_orient_matrix_UB_31      0.0624226000
_diffrn_orient_matrix_UB_32      0.0105938000
_diffrn_orient_matrix_UB_33      0.0653498000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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         0.793
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                5008
_reflns_number_total             5133
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     72.42
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.419
_refine_diff_density_min         -1.081
_refine_diff_density_rms         0.170
_refine_ls_abs_structure_details 
;
 Flack x determined using 2186 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.032(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         5133
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0340
_refine_ls_restrained_S_all      1.154
_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)+(0.0686P)²+2.2093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0922
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N4-C24
 1.16 with sigma of 0.01
 C24-C25
 1.468 with sigma of 0.01
 C22-C21 \\sim C20-C19 \\sim C18-C23
 with sigma of 0.02
 C23-C20A \\sim C21A-C22A \\sim C23A-C18A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C18) = Uanis(C23)
Uanis(C21) = Uanis(C20)
Uanis(C22) = Uanis(C19A)
Uanis(C18) = Uanis(C19A)
Uanis(C18A) = Uanis(C19A)
Uanis(C22) = Uanis(C21)
4. Others
 Fixed Sof: C17(0.5) C17A(0.5) C18(0.5) C18A(0.5) C19(0.5) H19(0.5) C19A(0.5)
 H19A(0.5) C20(0.5) H20(0.5) C20A(0.5) H20A(0.5) C21(0.5) H21(0.5) C21A(0.5)
 H21A(0.5) C22(0.5) H22(0.5) C22A(0.5) H22A(0.5) C23(0.5) H23(0.5) C23A(0.5)
 H23A(0.5) N4(0.5) C24(0.5) C25(0.5) H25A(0.5) H25B(0.5) H25C(0.5)
 Fixed Uiso: H25A(0.06129)
5.a Free rotating group:
 N4(C24,C25,H25A,H25B,H25C)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11),
 C12(H12), C13(H13), C14(H14), C19(H19), C19A(H19A), C20(H20), C20A(H20A),
 C21(H21), C21A(H21A), C22(H22), C22A(H22A), C23(H23), C23A(H23A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.86824(2) 0.46769(2) 0.67656(2) 0.03092(12) Uani 1 1 d . . . . .
Cu1 Cu 0.83947(9) 0.59252(9) 0.53261(6) 0.0332(3) Uani 1 1 d . . . . .
P1 P 0.66163(15) 0.47681(16) 0.41952(9) 0.0318(4) Uani 1 1 d . . . . .
N1 N 0.6881(5) 0.5034(5) 0.5586(3) 0.0346(13) Uani 1 1 d . . . . .
N2 N 0.8322(6) 0.4800(6) 0.4618(4) 0.0427(16) Uani 1 1 d . . . . .
N3 N 0.8145(6) 0.6690(6) 0.4561(4) 0.0366(14) Uani 1 1 d . . . . .
C1 C 0.6572(7) 0.4878(7) 0.6246(4) 0.0377(17) Uani 1 1 d . . . . .
H1 H 0.7049 0.5205 0.6593 0.045 Uiso 1 1 calc R . . . .
C2 C 0.5545(7) 0.4233(7) 0.6431(4) 0.0401(17) Uani 1 1 d . . . . .
H2 H 0.5349 0.4148 0.6892 0.048 Uiso 1 1 calc R . . . .
C3 C 0.4846(6) 0.3738(7) 0.5925(5) 0.0406(17) Uani 1 1 d . . . . .
H3 H 0.4169 0.3300 0.6037 0.049 Uiso 1 1 calc R . . . .
C4 C 0.5162(6) 0.3897(6) 0.5230(4) 0.0362(16) Uani 1 1 d . . . . .
H4 H 0.4701 0.3571 0.4874 0.043 Uiso 1 1 calc R . . . .
C5 C 0.6182(6) 0.4556(6) 0.5091(4) 0.0331(15) Uani 1 1 d . . . . .
C6 C 0.9043(8) 0.4542(9) 0.4574(6) 0.056(3) Uani 1 1 d . . . . .
H6 H 0.9553 0.4796 0.4907 0.068 Uiso 1 1 calc R . . . .
C7 C 0.9079(8) 0.3920(9) 0.4065(6) 0.055(3) Uani 1 1 d . . . . .
H7 H 0.9612 0.3785 0.4049 0.067 Uiso 1 1 calc R . . . .
C8 C 0.8317(8) 0.3509(9) 0.3586(5) 0.052(2) Uani 1 1 d . . . . .
H8 H 0.8311 0.3075 0.3246 0.062 Uiso 1 1 calc R . . . .
C9 C 0.7549(7) 0.3753(9) 0.3619(5) 0.046(2) Uani 1 1 d . . . . .
H9 H 0.7025 0.3490 0.3297 0.055 Uiso 1 1 calc R . . . .
C10 C 0.7581(7) 0.4393(7) 0.4137(4) 0.0387(17) Uani 1 1 d . . . . .
C11 C 0.8676(6) 0.7688(8) 0.4483(4) 0.0414(17) Uani 1 1 d . . . . .
H11 H 0.9216 0.8055 0.4783 0.050 Uiso 1 1 calc R . . . .
C12 C 0.8481(8) 0.8222(8) 0.3981(5) 0.049(2) Uani 1 1 d . . . . .
H12 H 0.8886 0.8922 0.3938 0.058 Uiso 1 1 calc R . . . .
C13 C 0.7654(8) 0.7667(9) 0.3545(5) 0.050(2) Uani 1 1 d . . . . .
H13 H 0.7478 0.7996 0.3215 0.060 Uiso 1 1 calc R . . . .
C14 C 0.7102(8) 0.6629(8) 0.3610(5) 0.047(2) Uani 1 1 d . . . . .
H14 H 0.6565 0.6247 0.3311 0.056 Uiso 1 1 calc R . . . .
C15 C 0.7351(7) 0.6155(7) 0.4124(4) 0.0358(15) Uani 1 1 d . . . . .
C16 C 0.9215(6) 0.5879(7) 0.6133(4) 0.0402(18) Uani 1 1 d . . . . .
C17 C 0.9630(13) 0.6812(15) 0.5984(9) 0.037(3) Uani 0.5 1 d . . P A -1
C17A C 0.9822(12) 0.6517(13) 0.5707(8) 0.029(3) Uani 0.5 1 d . . P A 1
C18 C 1.0414(17) 0.7915(19) 0.6000(13) 0.065(3) Uani 0.5 1 d D . P A -1
C18A C 1.0752(17) 0.7227(18) 0.5366(14) 0.065(3) Uani 0.5 1 d D . P A 1
C19 C 1.053(2) 0.8390(19) 0.6653(17) 0.080(8) Uani 0.5 1 d D . P A -1
H19 H 1.0101 0.8024 0.7015 0.096 Uiso 0.5 1 calc R . P A -1
C19A C 1.106(3) 0.821(2) 0.5284(19) 0.065(3) Uani 0.5 1 d . . P A 1
H19A H 1.0665 0.8461 0.5477 0.078 Uiso 0.5 1 calc R . P A 1
C20 C 1.1280(17) 0.9398(16) 0.6755(15) 0.065(3) Uani 0.5 1 d D . P A -1
H20 H 1.1342 0.9744 0.7165 0.078 Uiso 0.5 1 calc R . P A -1
C20A C 1.1924(16) 0.8881(19) 0.4928(13) 0.067(7) Uani 0.5 1 d D . P A 1
H20A H 1.2115 0.9562 0.4888 0.080 Uiso 0.5 1 calc R . P A 1
C21 C 1.1954(18) 0.9864(18) 0.6174(12) 0.065(3) Uani 0.5 1 d D . P A -1
H21 H 1.2528 1.0501 0.6227 0.078 Uiso 0.5 1 calc R . P A -1
C21A C 1.2503(15) 0.8506(17) 0.4630(10) 0.059(6) Uani 0.5 1 d D . P A 1
H21A H 1.3079 0.8953 0.4382 0.071 Uiso 0.5 1 calc R . P A 1
C22 C 1.1762(18) 0.9381(18) 0.5539(13) 0.065(3) Uani 0.5 1 d D . P A -1
H22 H 1.2156 0.9755 0.5166 0.078 Uiso 0.5 1 calc R . P A -1
C22A C 1.2255(15) 0.7432(15) 0.4688(10) 0.057(5) Uani 0.5 1 d D . P A 1
H22A H 1.2652 0.7188 0.4497 0.069 Uiso 0.5 1 calc R . P A 1
C23 C 1.103(2) 0.839(2) 0.5422(17) 0.065(3) Uani 0.5 1 d D . P A -1
H23 H 1.0949 0.8059 0.5002 0.078 Uiso 0.5 1 calc R . P A -1
C23A C 1.1372(14) 0.6834(14) 0.5053(11) 0.047(4) Uani 0.5 1 d D . P A 1
H23A H 1.1157 0.6148 0.5104 0.056 Uiso 0.5 1 calc R . P A 1
F004 F 1.2753(7) 1.8603(5) 0.7933(3) 0.072(2) Uani 1 1 d . . . . .
F005 F 1.1965(5) 1.8275(5) 0.8970(4) 0.0624(16) Uani 1 1 d . . . . .
F006 F 1.3116(5) 1.7774(5) 0.8769(4) 0.0629(16) Uani 1 1 d . . . . .
F007 F 1.3629(6) 1.9435(5) 0.8893(3) 0.085(3) Uani 1 1 d . . . . .
B00P B 1.2872(10) 1.8521(8) 0.8629(5) 0.048(3) Uani 1 1 d . . . . .
N4 N 0.978(4) 0.964(2) 0.837(2) 0.129(19) Uani 0.5 1 d D . P B -2
C24 C 0.992(2) 0.9089(17) 0.8173(16) 0.095(17) Uani 0.5 1 d DG . P B -2
C25 C 0.994(2) 0.8141(18) 0.8013(18) 0.090(11) Uani 0.5 1 d DG . P B -2
H25A H 1.0282 0.7741 0.8270 0.061 Uiso 0.5 1 d G . P B -2
H25B H 1.0134 0.8322 0.7472 0.04(5) Uiso 0.5 1 d G . P B -2
H25C H 0.9213 0.7426 0.7989 0.06(7) Uiso 0.5 1 d G . P B -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.2622(18) 3_665 ?
Au1 C16 2.005(8) . ?
Cu1 N1 2.066(7) . ?
Cu1 N2 2.153(8) . ?
Cu1 N3 2.033(7) . ?
Cu1 C16 2.023(8) . ?
Cu1 C17 2.107(16) . ?
Cu1 C17A 2.028(14) . ?
P1 Au1 2.2623(18) 2_654 ?
P1 C5 1.827(8) . ?
P1 C10 1.825(9) . ?
P1 C15 1.834(9) . ?
N1 C1 1.342(10) . ?
N1 C5 1.343(10) . ?
N2 C6 1.340(13) . ?
N2 C10 1.351(12) . ?
N3 C11 1.325(12) . ?
N3 C15 1.361(11) . ?
C1 H1 0.9300 . ?
C1 C2 1.414(12) . ?
C2 H2 0.9300 . ?
C2 C3 1.363(13) . ?
C3 H3 0.9300 . ?
C3 C4 1.409(13) . ?
C4 H4 0.9300 . ?
C4 C5 1.390(12) . ?
C6 H6 0.9300 . ?
C6 C7 1.387(17) . ?
C7 H7 0.9300 . ?
C7 C8 1.368(16) . ?
C8 H8 0.9300 . ?
C8 C9 1.393(13) . ?
C9 H9 0.9300 . ?
C9 C10 1.382(13) . ?
C11 H11 0.9300 . ?
C11 C12 1.391(13) . ?
C12 H12 0.9300 . ?
C12 C13 1.395(14) . ?
C13 H13 0.9300 . ?
C13 C14 1.374(15) . ?
C14 H14 0.9300 . ?
C14 C15 1.389(11) . ?
C16 C17 1.27(2) . ?
C16 C17A 1.258(19) . ?
C17 C17A 0.84(2) . ?
C17 C18 1.50(3) . ?
C17 C18A 1.92(3) . ?
C17A C18 1.94(3) . ?
C17A C18A 1.44(3) . ?
C18 C18A 1.85(4) . ?
C18 C19 1.42(4) . ?
C18 C19A 1.63(5) . ?
C18 C23 1.40(3) . ?
C18A C19A 1.34(4) . ?
C18A C23 1.60(4) . ?
C18A C23A 1.48(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.39(3) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.38(4) . ?
C19A C22 1.63(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.45(4) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.39(4) . ?
C20A C22 1.49(4) . ?
C20A C23 1.52(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.39(3) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.49(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.38(4) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.38(3) . ?
C23 H23 0.9300 . ?
C23A H23A 0.9300 . ?
F004 B00P 1.372(12) . ?
F005 B00P 1.402(14) . ?
F006 B00P 1.390(15) . ?
F007 B00P 1.385(13) . ?
N4 C24 1.0318 . ?
C24 C25 1.4868 . ?
C25 H25A 1.1010 . ?
C25 H25B 1.0856 . ?
C25 H25C 1.0969 . ?

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
C16 Au1 P1 176.5(2) . 3_665 ?
N1 Cu1 N2 92.0(3) . . ?
N1 Cu1 C17 128.1(6) . . ?
N3 Cu1 N1 95.0(3) . . ?
N3 Cu1 N2 92.4(3) . . ?
N3 Cu1 C17 115.9(6) . . ?
C16 Cu1 N1 107.1(3) . . ?
C16 Cu1 N2 104.6(4) . . ?
C16 Cu1 N3 151.4(3) . . ?
C16 Cu1 C17 35.6(6) . . ?
C16 Cu1 C17A 36.2(5) . . ?
C17 Cu1 N2 124.7(7) . . ?
C17A Cu1 N1 142.9(5) . . ?
C17A Cu1 N2 101.6(6) . . ?
C17A Cu1 N3 118.4(5) . . ?
C17A Cu1 C17 23.4(6) . . ?
C5 P1 Au1 112.6(3) . 2_654 ?
C5 P1 C15 103.5(4) . . ?
C10 P1 Au1 115.4(3) . 2_654 ?
C10 P1 C5 106.2(4) . . ?
C10 P1 C15 103.4(4) . . ?
C15 P1 Au1 114.5(2) . 2_654 ?
C1 N1 Cu1 121.6(6) . . ?
C1 N1 C5 118.1(7) . . ?
C5 N1 Cu1 120.2(5) . . ?
C6 N2 Cu1 123.4(7) . . ?
C6 N2 C10 116.1(9) . . ?
C10 N2 Cu1 120.2(6) . . ?
C11 N3 Cu1 123.9(6) . . ?
C11 N3 C15 117.7(7) . . ?
C15 N3 Cu1 118.4(6) . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.2(8) . . ?
C2 C1 H1 118.9 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(8) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.1(8) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.9 . . ?
C5 C4 C3 118.1(7) . . ?
C5 C4 H4 120.9 . . ?
N1 C5 P1 117.6(6) . . ?
N1 C5 C4 123.3(7) . . ?
C4 C5 P1 119.1(6) . . ?
N2 C6 H6 117.9 . . ?
N2 C6 C7 124.2(10) . . ?
C7 C6 H6 117.9 . . ?
C6 C7 H7 120.7 . . ?
C8 C7 C6 118.7(9) . . ?
C8 C7 H7 120.7 . . ?
C7 C8 H8 120.6 . . ?
C7 C8 C9 118.7(10) . . ?
C9 C8 H8 120.6 . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.8(9) . . ?
C10 C9 H9 120.6 . . ?
N2 C10 P1 115.6(7) . . ?
N2 C10 C9 123.4(8) . . ?
C9 C10 P1 121.0(7) . . ?
N3 C11 H11 117.9 . . ?
N3 C11 C12 124.3(8) . . ?
C12 C11 H11 117.9 . . ?
C11 C12 H12 121.3 . . ?
C11 C12 C13 117.5(9) . . ?
C13 C12 H12 121.3 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.2(8) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.5(8) . . ?
C15 C14 H14 120.2 . . ?
N3 C15 P1 119.3(6) . . ?
N3 C15 C14 121.8(8) . . ?
C14 C15 P1 118.9(7) . . ?
Au1 C16 Cu1 121.9(4) . . ?
C17 C16 Au1 155.6(11) . . ?
C17 C16 Cu1 75.8(8) . . ?
C17A C16 Au1 155.7(11) . . ?
C17A C16 Cu1 72.1(7) . . ?
C17A C16 C17 38.9(10) . . ?
C16 C17 Cu1 68.6(8) . . ?
C16 C17 C18 157.6(16) . . ?
C16 C17 C18A 112.0(17) . . ?
C17A C17 Cu1 73.0(15) . . ?
C17A C17 C16 70.1(19) . . ?
C17A C17 C18 108(2) . . ?
C17A C17 C18A 44.4(17) . . ?
C18 C17 Cu1 133.3(14) . . ?
C18 C17 C18A 64.1(15) . . ?
C18A C17 Cu1 101.3(11) . . ?
C16 C17A Cu1 71.7(8) . . ?
C16 C17A C18 114.4(15) . . ?
C16 C17A C18A 161.2(15) . . ?
C17 C17A Cu1 83.6(16) . . ?
C17 C17A C16 71.0(18) . . ?
C17 C17A C18 47.2(17) . . ?
C17 C17A C18A 111(2) . . ?
C18 C17A Cu1 113.7(11) . . ?
C18A C17A Cu1 126.7(13) . . ?
C18A C17A C18 64.4(14) . . ?
C17 C18 C17A 24.3(10) . . ?
C17 C18 C18A 69.0(16) . . ?
C17 C18 C19A 109(2) . . ?
C18A C18 C17A 44.7(11) . . ?
C19 C18 C17 115(2) . . ?
C19 C18 C17A 133.7(19) . . ?
C19 C18 C18A 152(2) . . ?
C19 C18 C19A 135(2) . . ?
C19A C18 C17A 86.5(18) . . ?
C19A C18 C18A 44.8(16) . . ?
C23 C18 C17 121(3) . . ?
C23 C18 C17A 99(2) . . ?
C23 C18 C18A 57.0(18) . . ?
C23 C18 C19 125(3) . . ?
C23 C18 C19A 12(2) . . ?
C17A C18A C17 24.1(9) . . ?
C17A C18A C18 70.9(15) . . ?
C17A C18A C23 114.5(19) . . ?
C17A C18A C23A 118.1(19) . . ?
C18 C18A C17 46.8(11) . . ?
C19A C18A C17 101(2) . . ?
C19A C18A C17A 124(3) . . ?
C19A C18A C18 59(2) . . ?
C19A C18A C23 12(2) . . ?
C19A C18A C23A 118(3) . . ?
C23 C18A C17 91.2(15) . . ?
C23 C18A C18 47.5(11) . . ?
C23A C18A C17 140.1(18) . . ?
C23A C18A C18 156.7(19) . . ?
C23A C18A C23 127.3(19) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 121(3) . . ?
C20 C19 H19 119.6 . . ?
C18 C19A H19A 49.5 . . ?
C18 C19A C22 91(2) . . ?
C18A C19A C18 76(2) . . ?
C18A C19A H19A 118.2 . . ?
C18A C19A C20A 124(3) . . ?
C18A C19A C22 149(3) . . ?
C20A C19A C18 148(3) . . ?
C20A C19A H19A 118.2 . . ?
C20A C19A C22 58.9(19) . . ?
C22 C19A H19A 68.9 . . ?
C19 C20 H20 122.6 . . ?
C19 C20 C21 115(3) . . ?
C21 C20 H20 122.6 . . ?
C19A C20A H20A 120.9 . . ?
C19A C20A C21A 118(3) . . ?
C19A C20A C22 69(2) . . ?
C19A C20A C23 15(2) . . ?
C21A C20A H20A 120.9 . . ?
C21A C20A C22 147(2) . . ?
C21A C20A C23 131(2) . . ?
C22 C20A H20A 62.4 . . ?
C22 C20A C23 54.4(19) . . ?
C23 C20A H20A 107.9 . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121(2) . . ?
C22 C21 H21 119.3 . . ?
C20A C21A H21A 118.2 . . ?
C20A C21A C22A 123.7(19) . . ?
C22A C21A H21A 118.2 . . ?
C19A C22 H22 107.6 . . ?
C20A C22 C19A 52.3(18) . . ?
C20A C22 H22 58.3 . . ?
C21 C22 C19A 134(2) . . ?
C21 C22 C20A 158(2) . . ?
C21 C22 H22 117.7 . . ?
C23 C22 C19A 12(2) . . ?
C23 C22 C20A 63.8(16) . . ?
C23 C22 C21 125(2) . . ?
C23 C22 H22 117.7 . . ?
C21A C22A H22A 123.5 . . ?
C23A C22A C21A 113(2) . . ?
C23A C22A H22A 123.5 . . ?
C18 C23 C18A 76(2) . . ?
C18 C23 C20A 163(3) . . ?
C18 C23 H23 123.3 . . ?
C18A C23 H23 57.2 . . ?
C20A C23 C18A 100(2) . . ?
C20A C23 H23 63.8 . . ?
C22 C23 C18 113(3) . . ?
C22 C23 C18A 148(3) . . ?
C22 C23 C20A 61.8(19) . . ?
C22 C23 H23 123.3 . . ?
C18A C23A H23A 118.3 . . ?
C22A C23A C18A 123.4(18) . . ?
C22A C23A H23A 118.3 . . ?
F004 B00P F005 109.4(11) . . ?
F004 B00P F006 111.6(8) . . ?
F004 B00P F007 110.7(8) . . ?
F006 B00P F005 108.6(8) . . ?
F007 B00P F005 107.9(8) . . ?
F007 B00P F006 108.6(11) . . ?
N4 C24 C25 166.3 . . ?
C24 C25 H25A 133.2 . . ?
C24 C25 H25B 95.2 . . ?
C24 C25 H25C 118.2 . . ?
H25A C25 H25B 115.6 . . ?
H25A C25 H25C 89.6 . . ?
H25B C25 H25C 102.9 . . ?

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 C5 N1 -175.4(5) 2_654 . . . ?
Au1 P1 C5 C4 6.1(7) 2_654 . . . ?
Au1 P1 C10 N2 -176.2(6) 2_654 . . . ?
Au1 P1 C10 C9 5.3(9) 2_654 . . . ?
Au1 P1 C15 N3 179.7(6) 2_654 . . . ?
Au1 P1 C15 C14 -2.3(8) 2_654 . . . ?
Au1 C16 C17 Cu1 -140(2) . . . . ?
Au1 C16 C17 C17A 141(2) . . . . ?
Au1 C16 C17 C18 51(7) . . . . ?
Au1 C16 C17 C18A 127(2) . . . . ?
Au1 C16 C17A Cu1 129(2) . . . . ?
Au1 C16 C17A C17 -141(2) . . . . ?
Au1 C16 C17A C18 -122(2) . . . . ?
Au1 C16 C17A C18A -40(8) . . . . ?
Cu1 N1 C1 C2 -177.1(7) . . . . ?
Cu1 N1 C5 P1 -2.4(9) . . . . ?
Cu1 N1 C5 C4 176.0(6) . . . . ?
Cu1 N2 C6 C7 -171.2(9) . . . . ?
Cu1 N2 C10 P1 -5.8(9) . . . . ?
Cu1 N2 C10 C9 172.6(7) . . . . ?
Cu1 N3 C11 C12 -176.9(8) . . . . ?
Cu1 N3 C15 P1 -5.2(9) . . . . ?
Cu1 N3 C15 C14 176.9(7) . . . . ?
Cu1 C16 C17 C17A -79.0(13) . . . . ?
Cu1 C16 C17 C18 -169(6) . . . . ?
Cu1 C16 C17 C18A -93.9(12) . . . . ?
Cu1 C16 C17A C17 89.4(14) . . . . ?
Cu1 C16 C17A C18 108.3(12) . . . . ?
Cu1 C16 C17A C18A -170(6) . . . . ?
Cu1 C17 C17A C16 -72.8(6) . . . . ?
Cu1 C17 C17A C18 130.9(15) . . . . ?
Cu1 C17 C17A C18A 127.1(15) . . . . ?
Cu1 C17 C18 C17A -84(2) . . . . ?
Cu1 C17 C18 C18A -81(2) . . . . ?
Cu1 C17 C18 C19 130(2) . . . . ?
Cu1 C17 C18 C19A -60(3) . . . . ?
Cu1 C17 C18 C23 -56(4) . . . . ?
Cu1 C17A C18A C17 98(2) . . . . ?
Cu1 C17A C18A C18 101.4(17) . . . . ?
Cu1 C17A C18A C19A 74(3) . . . . ?
Cu1 C17A C18A C23 82(3) . . . . ?
Cu1 C17A C18A C23A -102(2) . . . . ?
N1 C1 C2 C3 1.2(14) . . . . ?
N2 C6 C7 C8 -2.3(19) . . . . ?
N3 C11 C12 C13 1.7(16) . . . . ?
C1 N1 C5 P1 -179.6(6) . . . . ?
C1 N1 C5 C4 -1.2(13) . . . . ?
C1 C2 C3 C4 -1.3(14) . . . . ?
C2 C3 C4 C5 0.2(13) . . . . ?
C3 C4 C5 P1 179.4(7) . . . . ?
C3 C4 C5 N1 1.1(13) . . . . ?
C5 P1 C10 N2 -50.6(8) . . . . ?
C5 P1 C10 C9 130.9(8) . . . . ?
C5 P1 C15 N3 56.8(8) . . . . ?
C5 P1 C15 C14 -125.3(8) . . . . ?
C5 N1 C1 C2 0.1(13) . . . . ?
C6 N2 C10 P1 -179.0(8) . . . . ?
C6 N2 C10 C9 -0.6(14) . . . . ?
C6 C7 C8 C9 1.7(18) . . . . ?
C7 C8 C9 C10 -0.6(16) . . . . ?
C8 C9 C10 P1 178.4(8) . . . . ?
C8 C9 C10 N2 0.1(15) . . . . ?
C10 P1 C5 N1 57.3(7) . . . . ?
C10 P1 C5 C4 -121.1(7) . . . . ?
C10 P1 C15 N3 -53.9(8) . . . . ?
C10 P1 C15 C14 124.1(8) . . . . ?
C10 N2 C6 C7 1.7(16) . . . . ?
C11 N3 C15 P1 178.2(6) . . . . ?
C11 N3 C15 C14 0.3(13) . . . . ?
C11 C12 C13 C14 -2.7(16) . . . . ?
C12 C13 C14 C15 2.5(16) . . . . ?
C13 C14 C15 P1 -179.3(8) . . . . ?
C13 C14 C15 N3 -1.3(15) . . . . ?
C15 P1 C5 N1 -51.2(7) . . . . ?
C15 P1 C5 C4 130.3(7) . . . . ?
C15 P1 C10 N2 58.0(7) . . . . ?
C15 P1 C10 C9 -120.5(8) . . . . ?
C15 N3 C11 C12 -0.5(14) . . . . ?
C16 C17 C17A Cu1 72.8(6) . . . . ?
C16 C17 C17A C18 -156.3(17) . . . . ?
C16 C17 C17A C18A -160.1(16) . . . . ?
C16 C17 C18 C17A 82(6) . . . . ?
C16 C17 C18 C18A 85(6) . . . . ?
C16 C17 C18 C19 -64(6) . . . . ?
C16 C17 C18 C19A 106(6) . . . . ?
C16 C17 C18 C23 110(6) . . . . ?
C16 C17A C18A C17 -94(6) . . . . ?
C16 C17A C18A C18 -91(6) . . . . ?
C16 C17A C18A C19A -118(6) . . . . ?
C16 C17A C18A C23 -110(6) . . . . ?
C16 C17A C18A C23A 66(7) . . . . ?
C17 C16 C17A Cu1 -89.4(14) . . . . ?
C17 C16 C17A C18 18.9(14) . . . . ?
C17 C16 C17A C18A 101(6) . . . . ?
C17 C17A C18A C18 3.1(19) . . . . ?
C17 C17A C18A C19A -24(4) . . . . ?
C17 C17A C18A C23 -16(3) . . . . ?
C17 C17A C18A C23A 160(2) . . . . ?
C17 C18 C18A C17A -1.8(11) . . . . ?
C17 C18 C18A C19A 152(3) . . . . ?
C17 C18 C18A C23 154(2) . . . . ?
C17 C18 C18A C23A -119(5) . . . . ?
C17 C18 C19 C20 176(2) . . . . ?
C17 C18 C19A C18A -28(2) . . . . ?
C17 C18 C19A C20A -161(5) . . . . ?
C17 C18 C19A C22 -179.2(19) . . . . ?
C17 C18 C23 C18A -28(3) . . . . ?
C17 C18 C23 C20A -106(10) . . . . ?
C17 C18 C23 C22 -175(2) . . . . ?
C17 C18A C19A C18 20.6(18) . . . . ?
C17 C18A C19A C20A 173(3) . . . . ?
C17 C18A C19A C22 89(6) . . . . ?
C17 C18A C23 C18 18.5(18) . . . . ?
C17 C18A C23 C20A -178(2) . . . . ?
C17 C18A C23 C22 129(4) . . . . ?
C17 C18A C23A C22A -170(2) . . . . ?
C17A C16 C17 Cu1 79.0(13) . . . . ?
C17A C16 C17 C18 -90(6) . . . . ?
C17A C16 C17 C18A -14.9(13) . . . . ?
C17A C17 C18 C18A 3.0(19) . . . . ?
C17A C17 C18 C19 -147(2) . . . . ?
C17A C17 C18 C19A 24(3) . . . . ?
C17A C17 C18 C23 28(3) . . . . ?
C17A C18 C18A C17 1.8(11) . . . . ?
C17A C18 C18A C19A 154(3) . . . . ?
C17A C18 C18A C23 156(2) . . . . ?
C17A C18 C18A C23A -117(5) . . . . ?
C17A C18 C19 C20 157(2) . . . . ?
C17A C18 C19A C18A -18.3(18) . . . . ?
C17A C18 C19A C20A -152(6) . . . . ?
C17A C18 C19A C22 -169.7(19) . . . . ?
C17A C18 C23 C18A -16.9(17) . . . . ?
C17A C18 C23 C20A -95(11) . . . . ?
C17A C18 C23 C22 -164(3) . . . . ?
C17A C18A C19A C18 30(3) . . . . ?
C17A C18A C19A C20A -177(3) . . . . ?
C17A C18A C19A C22 99(6) . . . . ?
C17A C18A C23 C18 25(3) . . . . ?
C17A C18A C23 C20A -172(2) . . . . ?
C17A C18A C23 C22 136(4) . . . . ?
C17A C18A C23A C22A 177.2(19) . . . . ?
C18 C17 C17A Cu1 -130.9(15) . . . . ?
C18 C17 C17A C16 156.3(17) . . . . ?
C18 C17 C17A C18A -4(2) . . . . ?
C18 C17A C18A C17 -3.1(19) . . . . ?
C18 C17A C18A C19A -27(3) . . . . ?
C18 C17A C18A C23 -19(2) . . . . ?
C18 C17A C18A C23A 156(2) . . . . ?
C18 C18A C19A C20A 153(4) . . . . ?
C18 C18A C19A C22 69(6) . . . . ?
C18 C18A C23 C20A 163(3) . . . . ?
C18 C18A C23 C22 111(5) . . . . ?
C18 C18A C23A C22A -75(5) . . . . ?
C18 C19 C20 C21 -5(4) . . . . ?
C18 C19A C20A C21A 123(6) . . . . ?
C18 C19A C20A C22 -21(6) . . . . ?
C18 C19A C20A C23 -28(8) . . . . ?
C18 C19A C22 C20A 169(3) . . . . ?
C18 C19A C22 C21 17(4) . . . . ?
C18 C19A C22 C23 -21(13) . . . . ?
C18A C17 C17A Cu1 -127.1(15) . . . . ?
C18A C17 C17A C16 160.1(16) . . . . ?
C18A C17 C17A C18 4(2) . . . . ?
C18A C17 C18 C17A -3.0(19) . . . . ?
C18A C17 C18 C19 -149(2) . . . . ?
C18A C17 C18 C19A 20.6(19) . . . . ?
C18A C17 C18 C23 25(2) . . . . ?
C18A C18 C19 C20 85(5) . . . . ?
C18A C18 C19A C20A -134(7) . . . . ?
C18A C18 C19A C22 -151(3) . . . . ?
C18A C18 C23 C20A -78(11) . . . . ?
C18A C18 C23 C22 -147(4) . . . . ?
C18A C19A C20A C21A 1(5) . . . . ?
C18A C19A C20A C22 -143(4) . . . . ?
C18A C19A C20A C23 -150(14) . . . . ?
C18A C19A C22 C20A 104(7) . . . . ?
C18A C19A C22 C21 -48(8) . . . . ?
C18A C19A C22 C23 -86(14) . . . . ?
C19 C18 C18A C17 103(4) . . . . ?
C19 C18 C18A C17A 101(4) . . . . ?
C19 C18 C18A C19A -105(5) . . . . ?
C19 C18 C18A C23 -103(5) . . . . ?
C19 C18 C18A C23A -16(8) . . . . ?
C19 C18 C19A C18A 139(3) . . . . ?
C19 C18 C19A C20A 6(8) . . . . ?
C19 C18 C19A C22 -12(4) . . . . ?
C19 C18 C23 C18A 146(3) . . . . ?
C19 C18 C23 C20A 68(12) . . . . ?
C19 C18 C23 C22 -1(5) . . . . ?
C19 C20 C21 C22 9(3) . . . . ?
C19A C18 C18A C17 -152(3) . . . . ?
C19A C18 C18A C17A -154(3) . . . . ?
C19A C18 C18A C23 2(4) . . . . ?
C19A C18 C18A C23A 89(5) . . . . ?
C19A C18 C19 C20 9(5) . . . . ?
C19A C18 C23 C18A -8(12) . . . . ?
C19A C18 C23 C20A -86(16) . . . . ?
C19A C18 C23 C22 -155(15) . . . . ?
C19A C18A C23 C18 170(15) . . . . ?
C19A C18A C23 C20A -27(13) . . . . ?
C19A C18A C23 C22 -79(13) . . . . ?
C19A C18A C23A C22A 1(4) . . . . ?
C19A C20A C21A C22A -1(4) . . . . ?
C19A C20A C22 C21 116(6) . . . . ?
C19A C20A C22 C23 -2(3) . . . . ?
C19A C20A C23 C18 95(16) . . . . ?
C19A C20A C23 C18A 20(10) . . . . ?
C19A C20A C23 C22 172(13) . . . . ?
C19A C22 C23 C18 153(16) . . . . ?
C19A C22 C23 C18A 54(12) . . . . ?
C19A C22 C23 C20A -9(13) . . . . ?
C20 C21 C22 C19A -19(4) . . . . ?
C20 C21 C22 C20A -117(6) . . . . ?
C20 C21 C22 C23 -10(4) . . . . ?
C20A C19A C22 C21 -152(3) . . . . ?
C20A C19A C22 C23 170(15) . . . . ?
C20A C21A C22A C23A 2(3) . . . . ?
C20A C22 C23 C18 162(3) . . . . ?
C20A C22 C23 C18A 62(4) . . . . ?
C21 C22 C23 C18 6(5) . . . . ?
C21 C22 C23 C18A -94(5) . . . . ?
C21 C22 C23 C20A -157(3) . . . . ?
C21A C20A C22 C19A -110(4) . . . . ?
C21A C20A C22 C21 7(9) . . . . ?
C21A C20A C22 C23 -112(4) . . . . ?
C21A C20A C23 C18 61(12) . . . . ?
C21A C20A C23 C18A -13(4) . . . . ?
C21A C20A C23 C22 138(3) . . . . ?
C21A C22A C23A C18A -1(3) . . . . ?
C22 C19A C20A C21A 144(2) . . . . ?
C22 C19A C20A C23 -7(11) . . . . ?
C22 C20A C21A C22A 93(4) . . . . ?
C22 C20A C23 C18 -77(11) . . . . ?
C22 C20A C23 C18A -151(3) . . . . ?
C23 C18 C18A C17 -154(2) . . . . ?
C23 C18 C18A C17A -156(2) . . . . ?
C23 C18 C18A C19A -2(4) . . . . ?
C23 C18 C18A C23A 87(5) . . . . ?
C23 C18 C19 C20 1(4) . . . . ?
C23 C18 C19A C18A 171(14) . . . . ?
C23 C18 C19A C20A 37(10) . . . . ?
C23 C18 C19A C22 19(12) . . . . ?
C23 C18A C19A C18 -9(13) . . . . ?
C23 C18A C19A C20A 144(16) . . . . ?
C23 C18A C19A C22 60(13) . . . . ?
C23 C18A C23A C22A -8(4) . . . . ?
C23 C20A C21A C22A 8(4) . . . . ?
C23 C20A C22 C19A 2(3) . . . . ?
C23 C20A C22 C21 119(6) . . . . ?
C23A C18A C19A C18 -153(2) . . . . ?
C23A C18A C19A C20A -1(5) . . . . ?
C23A C18A C19A C22 -85(7) . . . . ?
C23A C18A C23 C18 -150(3) . . . . ?
C23A C18A C23 C20A 13(4) . . . . ?
C23A C18A C23 C22 -39(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 1.599
_oxdiff_exptl_absorpt_empirical_full_min 0.660
