# 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_ax1653_TerP_NMe2_2_cmp1a
_database_code_depnum_ccdc_archive 'CCDC 2014543'
loop_
_audit_author_name
_audit_author_address
'Christian Hering-Junghans'
;Leibniz Institute for Catalysis Rostock
Germany
;
_audit_update_record             
;
2020-07-07 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H37 N2 P'
_chemical_formula_sum            'C28 H37 N2 P'
_chemical_formula_weight         432.56

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'

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   18.0222(5)
_cell_length_b                   8.2670(2)
_cell_length_c                   16.4946(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.6395(17)
_cell_angle_gamma                90
_cell_volume                     2445.63(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9315
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      30.18

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.464
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.126
_exptl_absorpt_coefficient_mu    0.130
_shelx_estimated_absorpt_T_min   0.942
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39147
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.271
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5619
_reflns_number_gt                4653
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;


_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms 
 were positioned geometrically and refined using a riding model, with C---H = 
 0.98 (methyl groups), 0.99Å (methylene groups), 1.00Å (methine groups) or 
 0.95 Å (aryl CH) and with Uiso(H) = 1.5 times Ueq(C) 
 (methyl groups) or with Uiso(H) = 1.2 times Ueq(C) 
 (methylene  groups, aryl CH, methine groups). Torsion angles of all methyl 
 groups were allowed to refine.
 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0568P)²+1.3232P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5619
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.1169
_refine_ls_wR_factor_gt          0.1062
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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 0.23162(2) 0.63525(4) 0.50551(2) 0.01913(10) Uani 1 1 d . . . . .
N1 N 0.15861(7) 0.63966(15) 0.56169(8) 0.0246(3) Uani 1 1 d . . . . .
N2 N 0.19815(7) 0.65080(14) 0.40678(7) 0.0246(3) Uani 1 1 d . . . . .
C1 C 0.26610(7) 0.42356(17) 0.50274(8) 0.0199(3) Uani 1 1 d . . . . .
C2 C 0.24218(8) 0.28597(17) 0.54339(9) 0.0221(3) Uani 1 1 d . . . . .
C3 C 0.27656(9) 0.13651(18) 0.53307(10) 0.0280(3) Uani 1 1 d . . . . .
H3 H 0.2598 0.0440 0.5602 0.034 Uiso 1 1 calc R U . . .
C4 C 0.33422(9) 0.12024(19) 0.48451(11) 0.0324(4) Uani 1 1 d . . . . .
H4 H 0.3554 0.0171 0.4762 0.039 Uiso 1 1 calc R U . . .
C5 C 0.36061(8) 0.25637(19) 0.44814(10) 0.0299(3) Uani 1 1 d . . . . .
H5 H 0.4012 0.2464 0.4159 0.036 Uiso 1 1 calc R U . . .
C6 C 0.32891(8) 0.40774(18) 0.45776(9) 0.0236(3) Uani 1 1 d . . . . .
C7 C 0.18268(8) 0.28324(16) 0.60104(9) 0.0214(3) Uani 1 1 d . . . . .
C8 C 0.19764(8) 0.34747(17) 0.67989(9) 0.0232(3) Uani 1 1 d . . . . .
C9 C 0.14365(9) 0.33498(18) 0.73409(9) 0.0261(3) Uani 1 1 d . . . . .
H9 H 0.1536 0.3793 0.7872 0.031 Uiso 1 1 calc R U . . .
C10 C 0.07536(8) 0.25948(18) 0.71313(9) 0.0262(3) Uani 1 1 d . . . . .
C11 C 0.06269(8) 0.19213(18) 0.63611(9) 0.0258(3) Uani 1 1 d . . . . .
H11 H 0.0169 0.1380 0.6213 0.031 Uiso 1 1 calc R U . . .
C12 C 0.11543(8) 0.20162(17) 0.57968(9) 0.0234(3) Uani 1 1 d . . . . .
C13 C 0.27133(9) 0.42700(19) 0.70594(10) 0.0287(3) Uani 1 1 d . . . . .
H13A H 0.2723 0.5352 0.6819 0.043 Uiso 1 1 calc R U . . .
H13B H 0.3118 0.3617 0.6875 0.043 Uiso 1 1 calc R U . . .
H13C H 0.2778 0.4358 0.7655 0.043 Uiso 1 1 calc R U . . .
C14 C 0.01678(9) 0.2513(2) 0.77232(10) 0.0331(4) Uani 1 1 d . . . . .
H14A H -0.0108 0.3535 0.7710 0.050 Uiso 1 1 calc R U . . .
H14B H 0.0408 0.2326 0.8274 0.050 Uiso 1 1 calc R U . . .
H14C H -0.0177 0.1623 0.7570 0.050 Uiso 1 1 calc R U . . .
C15 C 0.09816(9) 0.1249(2) 0.49708(10) 0.0297(3) Uani 1 1 d . . . . .
H15A H 0.1167 0.0133 0.4986 0.045 Uiso 1 1 calc R U . . .
H15B H 0.1224 0.1866 0.4564 0.045 Uiso 1 1 calc R U . . .
H15C H 0.0441 0.1247 0.4826 0.045 Uiso 1 1 calc R U . . .
C16 C 0.36743(8) 0.54939(18) 0.42309(9) 0.0248(3) Uani 1 1 d . . . . .
C17 C 0.36272(9) 0.5762(2) 0.33895(10) 0.0308(3) Uani 1 1 d . . . . .
C18 C 0.40222(10) 0.7035(2) 0.30869(11) 0.0355(4) Uani 1 1 d . . . . .
H18 H 0.3980 0.7224 0.2516 0.043 Uiso 1 1 calc R U . . .
C19 C 0.44759(9) 0.8037(2) 0.35960(11) 0.0353(4) Uani 1 1 d . . . . .
C20 C 0.45315(8) 0.77297(19) 0.44247(11) 0.0309(3) Uani 1 1 d . . . . .
H20 H 0.4844 0.8400 0.4779 0.037 Uiso 1 1 calc R U . . .
C21 C 0.41447(8) 0.64725(18) 0.47573(10) 0.0261(3) Uani 1 1 d . . . . .
C22 C 0.31692(11) 0.4692(3) 0.27941(11) 0.0445(5) Uani 1 1 d . . . . .
H22A H 0.2940 0.5350 0.2342 0.067 Uiso 1 1 calc R U . . .
H22B H 0.2778 0.4161 0.3070 0.067 Uiso 1 1 calc R U . . .
H22C H 0.3491 0.3871 0.2582 0.067 Uiso 1 1 calc R U . . .
C23 C 0.48987(13) 0.9415(2) 0.32513(14) 0.0534(5) Uani 1 1 d . . . . .
H23A H 0.4590 1.0393 0.3224 0.080 Uiso 1 1 calc R U . . .
H23B H 0.5021 0.9132 0.2703 0.080 Uiso 1 1 calc R U . . .
H23C H 0.5360 0.9615 0.3603 0.080 Uiso 1 1 calc R U . . .
C24 C 0.42515(9) 0.6175(2) 0.56593(10) 0.0322(4) Uani 1 1 d . . . . .
H24A H 0.4645 0.6887 0.5908 0.048 Uiso 1 1 calc R U . . .
H24B H 0.4395 0.5044 0.5762 0.048 Uiso 1 1 calc R U . . .
H24C H 0.3785 0.6399 0.5897 0.048 Uiso 1 1 calc R U . . .
C25 C 0.08445(8) 0.5780(2) 0.53768(11) 0.0325(4) Uani 1 1 d . . . . .
H25A H 0.0628 0.5361 0.5857 0.049 Uiso 1 1 calc R U . . .
H25B H 0.0873 0.4909 0.4979 0.049 Uiso 1 1 calc R U . . .
H25C H 0.0530 0.6654 0.5133 0.049 Uiso 1 1 calc R U . . .
C26 C 0.16067(10) 0.7523(2) 0.62933(10) 0.0336(4) Uani 1 1 d . . . . .
H26A H 0.1240 0.8384 0.6164 0.050 Uiso 1 1 calc R U . . .
H26B H 0.2106 0.7997 0.6388 0.050 Uiso 1 1 calc R U . . .
H26C H 0.1488 0.6949 0.6784 0.050 Uiso 1 1 calc R U . . .
C27 C 0.19663(12) 0.8103(2) 0.37031(10) 0.0382(4) Uani 1 1 d . . . . .
H27A H 0.2124 0.8029 0.3152 0.057 Uiso 1 1 calc R U . . .
H27B H 0.2306 0.8820 0.4035 0.057 Uiso 1 1 calc R U . . .
H27C H 0.1459 0.8538 0.3675 0.057 Uiso 1 1 calc R U . . .
C28 C 0.14830(9) 0.5379(2) 0.36135(10) 0.0334(4) Uani 1 1 d . . . . .
H28A H 0.0965 0.5702 0.3656 0.050 Uiso 1 1 calc R U . . .
H28B H 0.1565 0.4289 0.3838 0.050 Uiso 1 1 calc R U . . .
H28C H 0.1582 0.5385 0.3040 0.050 Uiso 1 1 calc R U . . .


#==============================================================================

# MOLECULAR GEOMETRY

_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 N1 1.6827(12) . ?
P1 N2 1.6850(13) . ?
P1 C1 1.8591(14) . ?
N1 C25 1.449(2) . ?
N1 C26 1.451(2) . ?
N2 C27 1.448(2) . ?
N2 C28 1.4515(19) . ?
C1 C2 1.409(2) . ?
C1 C6 1.4193(19) . ?
C2 C3 1.400(2) . ?
C2 C7 1.5016(19) . ?
C3 C4 1.380(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(2) . ?
C5 H5 0.9500 . ?
C6 C16 1.503(2) . ?
C7 C12 1.402(2) . ?
C7 C8 1.406(2) . ?
C8 C9 1.388(2) . ?
C8 C13 1.506(2) . ?
C9 C10 1.393(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(2) . ?
C10 C14 1.508(2) . ?
C11 C12 1.396(2) . ?
C11 H11 0.9500 . ?
C12 C15 1.508(2) . ?
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 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.400(2) . ?
C16 C21 1.408(2) . ?
C17 C18 1.390(2) . ?
C17 C22 1.506(2) . ?
C18 C19 1.388(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(3) . ?
C19 C23 1.513(2) . ?
C20 C21 1.394(2) . ?
C20 H20 0.9500 . ?
C21 C24 1.502(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
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 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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
N1 P1 N2 107.79(6) . . ?
N1 P1 C1 108.37(6) . . ?
N2 P1 C1 97.87(6) . . ?
C25 N1 C26 112.90(13) . . ?
C25 N1 P1 126.32(11) . . ?
C26 N1 P1 118.37(11) . . ?
C27 N2 C28 112.66(13) . . ?
C27 N2 P1 117.47(10) . . ?
C28 N2 P1 126.48(10) . . ?
C2 C1 C6 118.12(12) . . ?
C2 C1 P1 129.01(10) . . ?
C6 C1 P1 112.66(10) . . ?
C3 C2 C1 119.65(13) . . ?
C3 C2 C7 114.58(13) . . ?
C1 C2 C7 125.75(12) . . ?
C4 C3 C2 121.62(14) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 118.93(14) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 121.37(14) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 120.00(13) . . ?
C5 C6 C16 116.58(13) . . ?
C1 C6 C16 123.31(13) . . ?
C12 C7 C8 119.79(13) . . ?
C12 C7 C2 120.11(13) . . ?
C8 C7 C2 119.74(12) . . ?
C9 C8 C7 118.99(13) . . ?
C9 C8 C13 120.19(13) . . ?
C7 C8 C13 120.81(13) . . ?
C8 C9 C10 122.11(14) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 H9 118.9 . . ?
C11 C10 C9 118.02(14) . . ?
C11 C10 C14 120.85(14) . . ?
C9 C10 C14 121.13(14) . . ?
C10 C11 C12 121.81(14) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C7 119.20(13) . . ?
C11 C12 C15 119.02(13) . . ?
C7 C12 C15 121.77(13) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 119.66(14) . . ?
C17 C16 C6 121.02(13) . . ?
C21 C16 C6 119.06(14) . . ?
C18 C17 C16 119.49(15) . . ?
C18 C17 C22 118.51(15) . . ?
C16 C17 C22 121.99(15) . . ?
C19 C18 C17 121.78(16) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C20 C19 C18 118.00(15) . . ?
C20 C19 C23 121.27(17) . . ?
C18 C19 C23 120.73(17) . . ?
C19 C20 C21 122.35(15) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
C20 C21 C16 118.67(15) . . ?
C20 C21 C24 119.46(14) . . ?
C16 C21 C24 121.85(14) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 H25A 109.5 . . ?
N1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 H26A 109.5 . . ?
N1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C27 H27A 109.5 . . ?
N2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N2 C28 H28A 109.5 . . ?
N2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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
N2 P1 N1 C25 31.91(14) . . . . ?
C1 P1 N1 C25 -73.05(14) . . . . ?
N2 P1 N1 C26 -129.13(12) . . . . ?
C1 P1 N1 C26 125.92(11) . . . . ?
N1 P1 N2 C27 95.72(13) . . . . ?
C1 P1 N2 C27 -152.04(13) . . . . ?
N1 P1 N2 C28 -61.85(14) . . . . ?
C1 P1 N2 C28 50.39(14) . . . . ?
N1 P1 C1 C2 -4.28(15) . . . . ?
N2 P1 C1 C2 -116.05(13) . . . . ?
N1 P1 C1 C6 -178.90(10) . . . . ?
N2 P1 C1 C6 69.33(11) . . . . ?
C6 C1 C2 C3 -5.2(2) . . . . ?
P1 C1 C2 C3 -179.54(11) . . . . ?
C6 C1 C2 C7 172.84(13) . . . . ?
P1 C1 C2 C7 -1.5(2) . . . . ?
C1 C2 C3 C4 0.7(2) . . . . ?
C7 C2 C3 C4 -177.52(14) . . . . ?
C2 C3 C4 C5 2.8(2) . . . . ?
C3 C4 C5 C6 -1.8(3) . . . . ?
C4 C5 C6 C1 -2.8(2) . . . . ?
C4 C5 C6 C16 173.53(15) . . . . ?
C2 C1 C6 C5 6.2(2) . . . . ?
P1 C1 C6 C5 -178.54(12) . . . . ?
C2 C1 C6 C16 -169.85(13) . . . . ?
P1 C1 C6 C16 5.41(18) . . . . ?
C3 C2 C7 C12 -69.00(18) . . . . ?
C1 C2 C7 C12 112.90(16) . . . . ?
C3 C2 C7 C8 104.11(16) . . . . ?
C1 C2 C7 C8 -73.99(19) . . . . ?
C12 C7 C8 C9 -2.9(2) . . . . ?
C2 C7 C8 C9 -176.05(13) . . . . ?
C12 C7 C8 C13 176.35(13) . . . . ?
C2 C7 C8 C13 3.2(2) . . . . ?
C7 C8 C9 C10 0.6(2) . . . . ?
C13 C8 C9 C10 -178.66(14) . . . . ?
C8 C9 C10 C11 1.5(2) . . . . ?
C8 C9 C10 C14 -178.38(14) . . . . ?
C9 C10 C11 C12 -1.4(2) . . . . ?
C14 C10 C11 C12 178.49(14) . . . . ?
C10 C11 C12 C7 -0.8(2) . . . . ?
C10 C11 C12 C15 179.68(14) . . . . ?
C8 C7 C12 C11 3.0(2) . . . . ?
C2 C7 C12 C11 176.13(13) . . . . ?
C8 C7 C12 C15 -177.50(13) . . . . ?
C2 C7 C12 C15 -4.4(2) . . . . ?
C5 C6 C16 C17 73.64(19) . . . . ?
C1 C6 C16 C17 -110.18(17) . . . . ?
C5 C6 C16 C21 -100.37(17) . . . . ?
C1 C6 C16 C21 75.81(19) . . . . ?
C21 C16 C17 C18 -2.7(2) . . . . ?
C6 C16 C17 C18 -176.65(14) . . . . ?
C21 C16 C17 C22 176.32(15) . . . . ?
C6 C16 C17 C22 2.3(2) . . . . ?
C16 C17 C18 C19 1.2(3) . . . . ?
C22 C17 C18 C19 -177.78(17) . . . . ?
C17 C18 C19 C20 0.4(3) . . . . ?
C17 C18 C19 C23 -179.89(17) . . . . ?
C18 C19 C20 C21 -0.7(2) . . . . ?
C23 C19 C20 C21 179.66(16) . . . . ?
C19 C20 C21 C16 -0.8(2) . . . . ?
C19 C20 C21 C24 177.95(15) . . . . ?
C17 C16 C21 C20 2.4(2) . . . . ?
C6 C16 C21 C20 176.53(13) . . . . ?
C17 C16 C21 C24 -176.26(14) . . . . ?
C6 C16 C21 C24 -2.2(2) . . . . ?

_refine_diff_density_max         0.309
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.048

####################################################################### 
# 
# 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_av_js_k_2_b_TerPNMe22Au_NCMe_BF4_cmp4a
_database_code_depnum_ccdc_archive 'CCDC 2014548'
loop_
_audit_author_name
_audit_author_address
'Christian Hering-Junghans'
;Leibniz Institute for Catalysis Rostock
Germany
;
_audit_update_record             
;
2020-07-07 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H40 N3 P Au, B F4'
_chemical_formula_sum            'C30 H40 Au B F4 N3 P'
_chemical_formula_weight         757.39

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   17.5138(14)
_cell_length_b                   11.3336(9)
_cell_length_c                   15.8180(13)
_cell_angle_alpha                90
_cell_angle_beta                 103.053(2)
_cell_angle_gamma                90
_cell_volume                     3058.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9113
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      31.03

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_F_000             1504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    4.911
_shelx_estimated_absorpt_T_min   0.425
_shelx_estimated_absorpt_T_max   0.526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5931
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Quest diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            149131
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.231
_diffrn_reflns_theta_max         32.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11078
_reflns_number_gt                8235
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;


_computing_data_collection       'Bruker Apex v7.51A'
_computing_cell_refinement       'Bruker Apex v7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms 
 were positioned geometrically and refined using a riding model, with C---H = 
 0.98 (methyl groups), 0.99Å (methylene groups), 1.00Å (methine groups) or 
 0.95 Å (aryl CH) and with Uiso(H) = 1.5 times Ueq(C) 
 (methyl groups) or with Uiso(H) = 1.2 times Ueq(C) 
 (methylene  groups, aryl CH, methine groups). Torsion angles of all methyl 
 groups were allowed to refine.
 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
 The tetraflouroborate anion was found to be disordered and was split into 
 three parts. The occupancy of each part was allowed to refine freely. The 
 geometry of the minor orientations were restrained to be equal using the
 SAME command. The minor parts were refined isotropically.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0159P)²+2.4321P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11078
_refine_ls_number_parameters     415
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0250
_refine_ls_wR_factor_ref         0.0502
_refine_ls_wR_factor_gt          0.0435
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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 0.18905(2) 0.62764(2) 0.45740(2) 0.02313(3) Uani 1 1 d . . . . .
P1 P 0.29542(3) 0.63650(5) 0.56650(3) 0.01746(10) Uani 1 1 d . . . . .
N1 N 0.37126(10) 0.59633(17) 0.52650(11) 0.0237(4) Uani 1 1 d . . . . .
N2 N 0.28925(10) 0.54616(15) 0.64697(11) 0.0212(4) Uani 1 1 d . . . . .
N3 N 0.09805(11) 0.60843(18) 0.35182(12) 0.0298(4) Uani 1 1 d . . . . .
C1 C 0.30894(12) 0.77936(17) 0.62271(12) 0.0178(4) Uani 1 1 d . . . . .
C2 C 0.24167(13) 0.82749(19) 0.64585(13) 0.0203(4) Uani 1 1 d . . . . .
C3 C 0.24876(14) 0.9294(2) 0.69589(14) 0.0260(5) Uani 1 1 d . . . . .
H3 H 0.2040 0.9602 0.7128 0.031 Uiso 1 1 calc R U . . .
C4 C 0.31972(14) 0.9866(2) 0.72148(15) 0.0280(5) Uani 1 1 d . . . . .
H4 H 0.3242 1.0548 0.7572 0.034 Uiso 1 1 calc R U . . .
C5 C 0.38393(13) 0.94391(19) 0.69474(14) 0.0254(5) Uani 1 1 d . . . . .
H5 H 0.4322 0.9853 0.7108 0.031 Uiso 1 1 calc R U . . .
C6 C 0.38037(12) 0.84141(18) 0.64464(13) 0.0195(4) Uani 1 1 d . . . . .
C7 C 0.15938(12) 0.78450(19) 0.61017(14) 0.0225(4) Uani 1 1 d . . . . .
C8 C 0.11772(13) 0.8375(2) 0.53262(15) 0.0266(5) Uani 1 1 d . . . . .
C9 C 0.04134(14) 0.8009(2) 0.49717(16) 0.0336(6) Uani 1 1 d . . . . .
H9 H 0.0133 0.8366 0.4450 0.040 Uiso 1 1 calc R U . . .
C10 C 0.00516(15) 0.7142(3) 0.53551(18) 0.0389(6) Uani 1 1 d . . . . .
C11 C 0.04565(15) 0.6679(2) 0.61381(18) 0.0364(6) Uani 1 1 d . . . . .
H11 H 0.0206 0.6106 0.6420 0.044 Uiso 1 1 calc R U . . .
C12 C 0.12176(13) 0.7024(2) 0.65275(15) 0.0269(5) Uani 1 1 d . . . . .
C13 C 0.15392(15) 0.9341(2) 0.48907(17) 0.0374(6) Uani 1 1 d . . . . .
H13A H 0.2029 0.9056 0.4763 0.056 Uiso 1 1 calc R U . . .
H13B H 0.1648 1.0026 0.5277 0.056 Uiso 1 1 calc R U . . .
H13C H 0.1175 0.9569 0.4349 0.056 Uiso 1 1 calc R U . . .
C14 C -0.07692(17) 0.6735(3) 0.4949(2) 0.0617(9) Uani 1 1 d . . . . .
H14A H -0.1024 0.7314 0.4516 0.092 Uiso 1 1 calc R U . . .
H14B H -0.1069 0.6658 0.5399 0.092 Uiso 1 1 calc R U . . .
H14C H -0.0747 0.5970 0.4667 0.092 Uiso 1 1 calc R U . . .
C15 C 0.15864(15) 0.6529(2) 0.74055(16) 0.0326(5) Uani 1 1 d . . . . .
H15A H 0.1685 0.5684 0.7353 0.049 Uiso 1 1 calc R U . . .
H15B H 0.1232 0.6646 0.7797 0.049 Uiso 1 1 calc R U . . .
H15C H 0.2083 0.6936 0.7639 0.049 Uiso 1 1 calc R U . . .
C16 C 0.45381(12) 0.81580(18) 0.61405(13) 0.0204(4) Uani 1 1 d . . . . .
C17 C 0.52312(13) 0.78239(19) 0.67276(14) 0.0226(4) Uani 1 1 d . . . . .
C18 C 0.59268(13) 0.7738(2) 0.64477(15) 0.0265(5) Uani 1 1 d . . . . .
H18 H 0.6394 0.7517 0.6850 0.032 Uiso 1 1 calc R U . . .
C19 C 0.59536(14) 0.7967(2) 0.55927(16) 0.0307(5) Uani 1 1 d . . . . .
C20 C 0.52689(14) 0.8303(2) 0.50246(15) 0.0304(5) Uani 1 1 d . . . . .
H20 H 0.5279 0.8456 0.4437 0.036 Uiso 1 1 calc R U . . .
C21 C 0.45615(13) 0.8426(2) 0.52817(14) 0.0249(5) Uani 1 1 d . . . . .
C22 C 0.52384(14) 0.7552(2) 0.76672(14) 0.0289(5) Uani 1 1 d . . . . .
H22A H 0.4831 0.6969 0.7693 0.043 Uiso 1 1 calc R U . . .
H22B H 0.5137 0.8277 0.7961 0.043 Uiso 1 1 calc R U . . .
H22C H 0.5752 0.7235 0.7955 0.043 Uiso 1 1 calc R U . . .
C23 C 0.67179(16) 0.7877(3) 0.5303(2) 0.0458(7) Uani 1 1 d . . . . .
H23A H 0.6631 0.8094 0.4689 0.069 Uiso 1 1 calc R U . . .
H23B H 0.6914 0.7065 0.5381 0.069 Uiso 1 1 calc R U . . .
H23C H 0.7104 0.8413 0.5651 0.069 Uiso 1 1 calc R U . . .
C24 C 0.38489(14) 0.8880(2) 0.46473(15) 0.0325(5) Uani 1 1 d . . . . .
H24A H 0.4006 0.9209 0.4139 0.049 Uiso 1 1 calc R U . . .
H24B H 0.3598 0.9495 0.4925 0.049 Uiso 1 1 calc R U . . .
H24C H 0.3479 0.8230 0.4464 0.049 Uiso 1 1 calc R U . . .
C25 C 0.44128(13) 0.5436(2) 0.58016(15) 0.0276(5) Uani 1 1 d . . . . .
H25A H 0.4417 0.4588 0.5682 0.041 Uiso 1 1 calc R U . . .
H25B H 0.4415 0.5559 0.6415 0.041 Uiso 1 1 calc R U . . .
H25C H 0.4879 0.5804 0.5670 0.041 Uiso 1 1 calc R U . . .
C26 C 0.36820(15) 0.5856(2) 0.43426(15) 0.0320(5) Uani 1 1 d . . . . .
H26A H 0.3179 0.6158 0.4011 0.048 Uiso 1 1 calc R U . . .
H26B H 0.3736 0.5024 0.4197 0.048 Uiso 1 1 calc R U . . .
H26C H 0.4110 0.6312 0.4198 0.048 Uiso 1 1 calc R U . . .
C27 C 0.26339(15) 0.4255(2) 0.62429(17) 0.0339(6) Uani 1 1 d . . . . .
H27A H 0.2327 0.4234 0.5643 0.051 Uiso 1 1 calc R U . . .
H27B H 0.2308 0.3983 0.6633 0.051 Uiso 1 1 calc R U . . .
H27C H 0.3092 0.3740 0.6301 0.051 Uiso 1 1 calc R U . . .
C28 C 0.33412(14) 0.5563(2) 0.73603(14) 0.0281(5) Uani 1 1 d . . . . .
H28A H 0.3827 0.5108 0.7430 0.042 Uiso 1 1 calc R U . . .
H28B H 0.3031 0.5257 0.7755 0.042 Uiso 1 1 calc R U . . .
H28C H 0.3468 0.6394 0.7495 0.042 Uiso 1 1 calc R U . . .
C29 C 0.05555(13) 0.5875(2) 0.28856(15) 0.0266(5) Uani 1 1 d . . . . .
C30 C 0.00240(14) 0.5584(2) 0.20701(15) 0.0341(6) Uani 1 1 d . . . . .
H30A H 0.0176 0.6020 0.1598 0.051 Uiso 1 1 calc R U . . .
H30B H -0.0512 0.5802 0.2097 0.051 Uiso 1 1 calc R U . . .
H30C H 0.0048 0.4735 0.1963 0.051 Uiso 1 1 calc R U . . .
B1A B 0.1556(4) 0.2855(4) 0.2646(5) 0.0566(18) Uani 0.831(3) 1 d D . P A 1
F1A F 0.1818(3) 0.3677(3) 0.3282(2) 0.0921(12) Uani 0.831(3) 1 d D . P A 1
F2A F 0.1947(2) 0.3036(2) 0.1992(2) 0.0895(11) Uani 0.831(3) 1 d D . P A 1
F3A F 0.1709(2) 0.1714(2) 0.2963(2) 0.0686(11) Uani 0.831(3) 1 d D . P A 1
F4A F 0.07589(16) 0.2980(3) 0.2321(3) 0.0893(10) Uani 0.831(3) 1 d D . P A 1
B1B B 0.1526(11) 0.2935(14) 0.2641(12) 0.037(7) Uiso 0.100(3) 1 d D U P B 2
F1B F 0.1445(12) 0.3344(16) 0.1812(9) 0.049(4) Uiso 0.100(3) 1 d D U P B 2
F2B F 0.0835(9) 0.3145(16) 0.2893(13) 0.048(4) Uiso 0.100(3) 1 d D U P B 2
F3B F 0.1641(13) 0.1725(13) 0.2703(12) 0.019(3) Uiso 0.100(3) 1 d D U P B 2
F4B F 0.2123(9) 0.3528(17) 0.3196(11) 0.036(4) Uiso 0.100(3) 1 d D U P B 2
B1C B 0.1480(13) 0.2784(18) 0.2647(15) 0.070(9) Uiso 0.068(3) 1 d D U P C 3
F1C F 0.2241(13) 0.304(2) 0.263(2) 0.062(7) Uiso 0.068(3) 1 d D U P C 3
F2C F 0.1000(17) 0.348(2) 0.2035(18) 0.070(7) Uiso 0.068(3) 1 d D U P C 3
F3C F 0.1324(17) 0.1613(18) 0.2417(19) 0.065(7) Uiso 0.068(3) 1 d D U P C 3
F4C F 0.1344(18) 0.302(3) 0.3455(15) 0.075(7) Uiso 0.068(3) 1 d D U P C 3


#==============================================================================

# MOLECULAR GEOMETRY

_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 N3 2.0431(18) . ?
Au1 P1 2.2376(5) . ?
P1 N2 1.6559(18) . ?
P1 N1 1.6588(19) . ?
P1 C1 1.837(2) . ?
N1 C26 1.453(3) . ?
N1 C25 1.453(3) . ?
N2 C28 1.454(3) . ?
N2 C27 1.459(3) . ?
N3 C29 1.129(3) . ?
C1 C6 1.408(3) . ?
C1 C2 1.419(3) . ?
C2 C3 1.390(3) . ?
C2 C7 1.505(3) . ?
C3 C4 1.379(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.400(3) . ?
C5 H5 0.9500 . ?
C6 C16 1.501(3) . ?
C7 C12 1.398(3) . ?
C7 C8 1.412(3) . ?
C8 C9 1.392(3) . ?
C8 C13 1.508(3) . ?
C9 C10 1.381(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(4) . ?
C10 C14 1.508(4) . ?
C11 C12 1.392(3) . ?
C11 H11 0.9500 . ?
C12 C15 1.501(3) . ?
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 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.402(3) . ?
C16 C17 1.404(3) . ?
C17 C18 1.391(3) . ?
C17 C22 1.515(3) . ?
C18 C19 1.388(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(3) . ?
C19 C23 1.513(3) . ?
C20 C21 1.396(3) . ?
C20 H20 0.9500 . ?
C21 C24 1.504(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
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 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
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 1.448(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
B1A F1A 1.372(7) . ?
B1A F2A 1.379(7) . ?
B1A F4A 1.382(7) . ?
B1A F3A 1.390(5) . ?
B1B F1B 1.368(12) . ?
B1B F2B 1.376(12) . ?
B1B F4B 1.379(12) . ?
B1B F3B 1.386(10) . ?
B1C F1C 1.369(12) . ?
B1C F2C 1.376(12) . ?
B1C F4C 1.379(12) . ?
B1C F3C 1.387(10) . ?

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
N3 Au1 P1 174.33(6) . . ?
N2 P1 N1 108.69(10) . . ?
N2 P1 C1 101.34(9) . . ?
N1 P1 C1 113.57(10) . . ?
N2 P1 Au1 112.19(7) . . ?
N1 P1 Au1 107.00(7) . . ?
C1 P1 Au1 114.00(7) . . ?
C26 N1 C25 112.75(18) . . ?
C26 N1 P1 123.72(15) . . ?
C25 N1 P1 122.20(15) . . ?
C28 N2 C27 112.48(18) . . ?
C28 N2 P1 125.49(15) . . ?
C27 N2 P1 117.44(15) . . ?
C29 N3 Au1 169.5(2) . . ?
C6 C1 C2 119.17(18) . . ?
C6 C1 P1 124.73(16) . . ?
C2 C1 P1 116.09(15) . . ?
C3 C2 C1 119.6(2) . . ?
C3 C2 C7 115.93(19) . . ?
C1 C2 C7 124.00(19) . . ?
C4 C3 C2 121.1(2) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 119.3(2) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 122.1(2) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 118.5(2) . . ?
C5 C6 C16 114.28(18) . . ?
C1 C6 C16 127.02(18) . . ?
C12 C7 C8 119.6(2) . . ?
C12 C7 C2 123.39(19) . . ?
C8 C7 C2 116.83(19) . . ?
C9 C8 C7 119.0(2) . . ?
C9 C8 C13 119.8(2) . . ?
C7 C8 C13 121.2(2) . . ?
C10 C9 C8 122.0(2) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C9 C10 C11 118.0(2) . . ?
C9 C10 C14 121.2(3) . . ?
C11 C10 C14 120.8(3) . . ?
C10 C11 C12 122.4(2) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C11 C12 C7 118.8(2) . . ?
C11 C12 C15 118.3(2) . . ?
C7 C12 C15 122.9(2) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 119.3(2) . . ?
C21 C16 C6 119.03(19) . . ?
C17 C16 C6 120.98(19) . . ?
C18 C17 C16 119.8(2) . . ?
C18 C17 C22 119.0(2) . . ?
C16 C17 C22 121.2(2) . . ?
C19 C18 C17 121.5(2) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C20 C19 C18 118.1(2) . . ?
C20 C19 C23 121.3(2) . . ?
C18 C19 C23 120.6(2) . . ?
C19 C20 C21 122.4(2) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
C20 C21 C16 118.9(2) . . ?
C20 C21 C24 119.8(2) . . ?
C16 C21 C24 121.3(2) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 H25A 109.5 . . ?
N1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 H26A 109.5 . . ?
N1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C27 H27A 109.5 . . ?
N2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N2 C28 H28A 109.5 . . ?
N2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 C30 178.5(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
F1A B1A F2A 108.0(4) . . ?
F1A B1A F4A 110.2(4) . . ?
F2A B1A F4A 109.6(6) . . ?
F1A B1A F3A 111.2(5) . . ?
F2A B1A F3A 108.7(4) . . ?
F4A B1A F3A 109.1(4) . . ?
F1B B1B F2B 108.1(12) . . ?
F1B B1B F4B 110.1(12) . . ?
F2B B1B F4B 108.7(13) . . ?
F1B B1B F3B 112.6(14) . . ?
F2B B1B F3B 105.9(13) . . ?
F4B B1B F3B 111.1(13) . . ?
F1C B1C F2C 108.1(13) . . ?
F1C B1C F4C 110.2(14) . . ?
F2C B1C F4C 109.5(14) . . ?
F1C B1C F3C 109.5(14) . . ?
F2C B1C F3C 108.1(14) . . ?
F4C B1C F3C 111.4(14) . . ?

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
N2 P1 N1 C26 134.06(19) . . . . ?
C1 P1 N1 C26 -113.97(19) . . . . ?
Au1 P1 N1 C26 12.7(2) . . . . ?
N2 P1 N1 C25 -31.8(2) . . . . ?
C1 P1 N1 C25 80.16(19) . . . . ?
Au1 P1 N1 C25 -153.16(16) . . . . ?
N1 P1 N2 C28 82.6(2) . . . . ?
C1 P1 N2 C28 -37.2(2) . . . . ?
Au1 P1 N2 C28 -159.24(16) . . . . ?
N1 P1 N2 C27 -71.43(18) . . . . ?
C1 P1 N2 C27 168.68(17) . . . . ?
Au1 P1 N2 C27 46.68(18) . . . . ?
N2 P1 C1 C6 105.54(18) . . . . ?
N1 P1 C1 C6 -10.8(2) . . . . ?
Au1 P1 C1 C6 -133.73(15) . . . . ?
N2 P1 C1 C2 -73.56(16) . . . . ?
N1 P1 C1 C2 170.08(15) . . . . ?
Au1 P1 C1 C2 47.17(16) . . . . ?
C6 C1 C2 C3 -5.4(3) . . . . ?
P1 C1 C2 C3 173.77(16) . . . . ?
C6 C1 C2 C7 166.31(19) . . . . ?
P1 C1 C2 C7 -14.5(3) . . . . ?
C1 C2 C3 C4 1.8(3) . . . . ?
C7 C2 C3 C4 -170.5(2) . . . . ?
C2 C3 C4 C5 2.0(4) . . . . ?
C3 C4 C5 C6 -2.3(4) . . . . ?
C4 C5 C6 C1 -1.3(3) . . . . ?
C4 C5 C6 C16 173.9(2) . . . . ?
C2 C1 C6 C5 5.1(3) . . . . ?
P1 C1 C6 C5 -174.00(16) . . . . ?
C2 C1 C6 C16 -169.49(19) . . . . ?
P1 C1 C6 C16 11.4(3) . . . . ?
C3 C2 C7 C12 -92.3(3) . . . . ?
C1 C2 C7 C12 95.8(3) . . . . ?
C3 C2 C7 C8 83.3(3) . . . . ?
C1 C2 C7 C8 -88.7(3) . . . . ?
C12 C7 C8 C9 -4.1(3) . . . . ?
C2 C7 C8 C9 -179.9(2) . . . . ?
C12 C7 C8 C13 174.6(2) . . . . ?
C2 C7 C8 C13 -1.2(3) . . . . ?
C7 C8 C9 C10 -0.1(4) . . . . ?
C13 C8 C9 C10 -178.8(3) . . . . ?
C8 C9 C10 C11 3.4(4) . . . . ?
C8 C9 C10 C14 -178.4(3) . . . . ?
C9 C10 C11 C12 -2.5(4) . . . . ?
C14 C10 C11 C12 179.2(3) . . . . ?
C10 C11 C12 C7 -1.6(4) . . . . ?
C10 C11 C12 C15 176.0(2) . . . . ?
C8 C7 C12 C11 5.0(3) . . . . ?
C2 C7 C12 C11 -179.6(2) . . . . ?
C8 C7 C12 C15 -172.5(2) . . . . ?
C2 C7 C12 C15 2.9(3) . . . . ?
C5 C6 C16 C21 -101.7(2) . . . . ?
C1 C6 C16 C21 73.0(3) . . . . ?
C5 C6 C16 C17 68.7(3) . . . . ?
C1 C6 C16 C17 -116.5(2) . . . . ?
C21 C16 C17 C18 -1.4(3) . . . . ?
C6 C16 C17 C18 -171.82(19) . . . . ?
C21 C16 C17 C22 178.6(2) . . . . ?
C6 C16 C17 C22 8.2(3) . . . . ?
C16 C17 C18 C19 -0.5(3) . . . . ?
C22 C17 C18 C19 179.5(2) . . . . ?
C17 C18 C19 C20 0.9(3) . . . . ?
C17 C18 C19 C23 179.6(2) . . . . ?
C18 C19 C20 C21 0.5(4) . . . . ?
C23 C19 C20 C21 -178.1(2) . . . . ?
C19 C20 C21 C16 -2.3(4) . . . . ?
C19 C20 C21 C24 175.6(2) . . . . ?
C17 C16 C21 C20 2.8(3) . . . . ?
C6 C16 C21 C20 173.4(2) . . . . ?
C17 C16 C21 C24 -175.1(2) . . . . ?
C6 C16 C21 C24 -4.5(3) . . . . ?

_refine_diff_density_max         1.026
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.104

####################################################################### 
# 
# 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_ax1345_num_TerPNEt22_AuCl_cmp2b
_database_code_depnum_ccdc_archive 'CCDC 2014546'
loop_
_audit_author_name
_audit_author_address
'Christian Hering-Junghans'
;Leibniz Institute for Catalysis Rostock
Germany
;
_audit_update_record             
;
2020-07-07 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA 

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H45 Au Cl P N2'
_chemical_formula_sum            'C32 H45 Au Cl N2 P'
_chemical_formula_weight         721.08

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

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   8.7135(7)
_cell_length_b                   25.580(2)
_cell_length_c                   13.8947(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.233(2)
_cell_angle_gamma                90
_cell_volume                     3097.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9374
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      30.44

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.086
_exptl_absorpt_coefficient_mu    4.911
_shelx_estimated_absorpt_T_min   0.271
_shelx_estimated_absorpt_T_max   0.677
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            88092
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.592
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7114
_reflns_number_gt                6387
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms 
 were positioned geometrically and refined using a riding model, with C---H = 
 0.98 (methyl groups), 0.99Å (methylene groups), 1.00Å (methine groups) or 
 0.95 Å (aryl CH) and with Uiso(H) = 1.5 times Ueq(C) 
 (methyl groups) or with Uiso(H) = 1.2 times Ueq(C) 
 (methylene  groups, aryl CH, methine groups). Torsion angles of all methyl 
 groups were allowed to refine. 
 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0194P)²+2.6797P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7114
_refine_ls_number_parameters     344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0180
_refine_ls_wR_factor_ref         0.0427
_refine_ls_wR_factor_gt          0.0412
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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
C1 C 0.5266(2) 0.66795(8) 0.25400(14) 0.0164(4) Uani 1 1 d . . . . .
C2 C 0.5657(2) 0.68839(8) 0.16263(14) 0.0181(4) Uani 1 1 d . . . . .
C3 C 0.5146(3) 0.73828(8) 0.13628(15) 0.0230(4) Uani 1 1 d . . . . .
H3 H 0.5407 0.7514 0.0745 0.028 Uiso 1 1 calc R U . . .
C4 C 0.4279(3) 0.76901(9) 0.19661(16) 0.0261(5) Uani 1 1 d . . . . .
H4 H 0.3913 0.8022 0.1762 0.031 Uiso 1 1 calc R U . . .
C5 C 0.3953(3) 0.75035(8) 0.28760(15) 0.0238(4) Uani 1 1 d . . . . .
H5 H 0.3379 0.7716 0.3304 0.029 Uiso 1 1 calc R U . . .
C6 C 0.4446(2) 0.70110(8) 0.31831(14) 0.0185(4) Uani 1 1 d . . . . .
C7A C 0.6675(2) 0.66369(8) 0.08823(14) 0.0197(4) Uani 1 1 d . . . . .
C8A C 0.8275(3) 0.66535(9) 0.10128(16) 0.0240(4) Uani 1 1 d . . . . .
C9A C 0.9209(3) 0.64648(9) 0.02770(17) 0.0297(5) Uani 1 1 d . . . . .
H9A H 1.0290 0.6469 0.0366 0.036 Uiso 1 1 calc R U . . .
C10A C 0.8616(3) 0.62720(10) -0.05801(17) 0.0315(5) Uani 1 1 d . . . . .
C11A C 0.7034(3) 0.62776(9) -0.07064(15) 0.0279(5) Uani 1 1 d . . . . .
H11A H 0.6610 0.6154 -0.1295 0.033 Uiso 1 1 calc R U . . .
C12A C 0.6053(3) 0.64597(8) 0.00097(15) 0.0225(4) Uani 1 1 d . . . . .
C13A C 0.8971(3) 0.68891(10) 0.19029(16) 0.0292(5) Uani 1 1 d . . . . .
H13A H 1.0093 0.6875 0.1859 0.044 Uiso 1 1 calc R U . . .
H13B H 0.8634 0.6692 0.2469 0.044 Uiso 1 1 calc R U . . .
H13C H 0.8642 0.7254 0.1962 0.044 Uiso 1 1 calc R U . . .
C14A C 0.9666(4) 0.60672(12) -0.1356(2) 0.0470(7) Uani 1 1 d . . . . .
H14A H 1.0497 0.6318 -0.1466 0.070 Uiso 1 1 calc R U . . .
H14B H 0.9080 0.6019 -0.1954 0.070 Uiso 1 1 calc R U . . .
H14C H 1.0101 0.5731 -0.1154 0.070 Uiso 1 1 calc R U . . .
C15A C 0.4345(3) 0.64610(9) -0.01697(16) 0.0281(5) Uani 1 1 d . . . . .
H15A H 0.3809 0.6366 0.0424 0.042 Uiso 1 1 calc R U . . .
H15B H 0.4095 0.6207 -0.0675 0.042 Uiso 1 1 calc R U . . .
H15C H 0.4020 0.6811 -0.0375 0.042 Uiso 1 1 calc R U . . .
C16 C 0.4176(2) 0.69015(8) 0.42319(14) 0.0185(4) Uani 1 1 d . . . . .
C17 C 0.5355(2) 0.70299(8) 0.48866(15) 0.0213(4) Uani 1 1 d . . . . .
C18 C 0.5146(3) 0.69314(9) 0.58584(15) 0.0261(5) Uani 1 1 d . . . . .
H18 H 0.5948 0.7014 0.6299 0.031 Uiso 1 1 calc R U . . .
C19 C 0.3798(3) 0.67155(9) 0.62030(16) 0.0293(5) Uani 1 1 d . . . . .
C20 C 0.2599(3) 0.66332(9) 0.55648(16) 0.0269(5) Uani 1 1 d . . . . .
H20 H 0.1650 0.6504 0.5799 0.032 Uiso 1 1 calc R U . . .
C21 C 0.2756(2) 0.67361(8) 0.45855(15) 0.0221(4) Uani 1 1 d . . . . .
C22 C 0.6802(3) 0.73037(9) 0.45568(16) 0.0283(5) Uani 1 1 d . . . . .
H22A H 0.6555 0.7663 0.4367 0.042 Uiso 1 1 calc R U . . .
H22B H 0.7235 0.7116 0.4006 0.042 Uiso 1 1 calc R U . . .
H22C H 0.7552 0.7309 0.5084 0.042 Uiso 1 1 calc R U . . .
C23 C 0.3620(4) 0.65877(13) 0.72638(18) 0.0462(7) Uani 1 1 d . . . . .
H23A H 0.2694 0.6758 0.7512 0.069 Uiso 1 1 calc R U . . .
H23B H 0.4519 0.6715 0.7619 0.069 Uiso 1 1 calc R U . . .
H23C H 0.3532 0.6208 0.7345 0.069 Uiso 1 1 calc R U . . .
C24 C 0.1355(3) 0.67000(11) 0.39510(18) 0.0319(5) Uani 1 1 d . . . . .
H24A H 0.0731 0.6400 0.4149 0.048 Uiso 1 1 calc R U . . .
H24B H 0.1672 0.6654 0.3280 0.048 Uiso 1 1 calc R U . . .
H24C H 0.0752 0.7021 0.4010 0.048 Uiso 1 1 calc R U . . .
C25 C 0.6479(2) 0.54609(8) 0.13531(15) 0.0218(4) Uani 1 1 d . . . . .
H25A H 0.7275 0.5534 0.0865 0.026 Uiso 1 1 calc R U . . .
H25B H 0.5527 0.5640 0.1144 0.026 Uiso 1 1 calc R U . . .
C26 C 0.6179(3) 0.48748(9) 0.13689(18) 0.0332(5) Uani 1 1 d . . . . .
H26A H 0.7156 0.4688 0.1425 0.050 Uiso 1 1 calc R U . . .
H26B H 0.5660 0.4771 0.0772 0.050 Uiso 1 1 calc R U . . .
H26C H 0.5527 0.4788 0.1920 0.050 Uiso 1 1 calc R U . . .
C27 C 0.8585(2) 0.55894(9) 0.25409(17) 0.0257(5) Uani 1 1 d . . . . .
H27A H 0.8930 0.5875 0.2972 0.031 Uiso 1 1 calc R U . . .
H27B H 0.9221 0.5605 0.1953 0.031 Uiso 1 1 calc R U . . .
C28 C 0.8887(3) 0.50704(10) 0.30410(18) 0.0331(5) Uani 1 1 d . . . . .
H28A H 0.8230 0.5041 0.3609 0.050 Uiso 1 1 calc R U . . .
H28B H 0.9966 0.5052 0.3239 0.050 Uiso 1 1 calc R U . . .
H28C H 0.8660 0.4783 0.2597 0.050 Uiso 1 1 calc R U . . .
C29 C 0.3950(3) 0.52432(8) 0.35764(15) 0.0246(5) Uani 1 1 d . . . . .
H29A H 0.4982 0.5101 0.3723 0.029 Uiso 1 1 calc R U . . .
H29B H 0.3364 0.4968 0.3233 0.029 Uiso 1 1 calc R U . . .
C30 C 0.3148(3) 0.53688(10) 0.45087(18) 0.0364(6) Uani 1 1 d . . . . .
H30A H 0.3748 0.5628 0.4868 0.055 Uiso 1 1 calc R U . . .
H30B H 0.3048 0.5050 0.4894 0.055 Uiso 1 1 calc R U . . .
H30C H 0.2126 0.5510 0.4370 0.055 Uiso 1 1 calc R U . . .
C31 C 0.2798(2) 0.58119(9) 0.23079(15) 0.0233(4) Uani 1 1 d . . . . .
H31A H 0.2979 0.6151 0.1983 0.028 Uiso 1 1 calc R U . . .
H31B H 0.1877 0.5853 0.2716 0.028 Uiso 1 1 calc R U . . .
C32 C 0.2447(3) 0.54018(11) 0.15383(18) 0.0348(6) Uani 1 1 d . . . . .
H32A H 0.3329 0.5368 0.1107 0.052 Uiso 1 1 calc R U . . .
H32B H 0.1543 0.5510 0.1167 0.052 Uiso 1 1 calc R U . . .
H32C H 0.2246 0.5064 0.1847 0.052 Uiso 1 1 calc R U . . .
N1 N 0.69748(19) 0.56882(7) 0.22673(12) 0.0189(3) Uani 1 1 d . . . . .
N2 N 0.41140(19) 0.57021(7) 0.29358(12) 0.0187(3) Uani 1 1 d . . . . .
P1 P 0.57804(6) 0.60161(2) 0.29806(3) 0.01419(9) Uani 1 1 d . . . . .
Cl1 Cl 0.82471(7) 0.59956(2) 0.58765(4) 0.03260(13) Uani 1 1 d . . . . .
Au1 Au 0.69080(2) 0.60260(2) 0.44358(2) 0.02022(3) Uani 1 1 d . . . . .


#==============================================================================

# MOLECULAR GEOMETRY

_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
C1 C2 1.416(3) . ?
C1 C6 1.426(3) . ?
C1 P1 1.858(2) . ?
C2 C3 1.400(3) . ?
C2 C7A 1.504(3) . ?
C3 C4 1.377(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(3) . ?
C5 H5 0.9500 . ?
C6 C16 1.503(3) . ?
C7A C12A 1.402(3) . ?
C7A C8A 1.405(3) . ?
C8A C9A 1.395(3) . ?
C8A C13A 1.502(3) . ?
C9A C10A 1.387(4) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.389(3) . ?
C10A C14A 1.511(3) . ?
C11A C12A 1.395(3) . ?
C11A H11A 0.9500 . ?
C12A C15A 1.508(3) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16 C21 1.398(3) . ?
C16 C17 1.408(3) . ?
C17 C18 1.386(3) . ?
C17 C22 1.515(3) . ?
C18 C19 1.386(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(3) . ?
C19 C23 1.518(3) . ?
C20 C21 1.393(3) . ?
C20 H20 0.9500 . ?
C21 C24 1.506(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 N1 1.461(3) . ?
C25 C26 1.522(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 N1 1.474(3) . ?
C27 C28 1.521(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 N2 1.480(3) . ?
C29 C30 1.509(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 N2 1.465(3) . ?
C31 C32 1.528(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
N1 P1 1.6665(17) . ?
N2 P1 1.6604(17) . ?
P1 Au1 2.2445(5) . ?
Cl1 Au1 2.3143(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 117.73(18) . . ?
C2 C1 P1 125.03(15) . . ?
C6 C1 P1 117.22(14) . . ?
C3 C2 C1 119.59(19) . . ?
C3 C2 C7A 113.02(18) . . ?
C1 C2 C7A 127.29(18) . . ?
C4 C3 C2 122.40(19) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C3 C4 C5 118.4(2) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C4 C5 C6 121.8(2) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 119.93(19) . . ?
C5 C6 C16 114.51(18) . . ?
C1 C6 C16 125.28(18) . . ?
C12A C7A C8A 120.1(2) . . ?
C12A C7A C2 120.20(18) . . ?
C8A C7A C2 119.09(18) . . ?
C9A C8A C7A 118.4(2) . . ?
C9A C8A C13A 120.5(2) . . ?
C7A C8A C13A 121.0(2) . . ?
C10A C9A C8A 122.4(2) . . ?
C10A C9A H9A 118.8 . . ?
C8A C9A H9A 118.8 . . ?
C9A C10A C11A 118.1(2) . . ?
C9A C10A C14A 120.8(2) . . ?
C11A C10A C14A 121.1(2) . . ?
C10A C11A C12A 121.6(2) . . ?
C10A C11A H11A 119.2 . . ?
C12A C11A H11A 119.2 . . ?
C11A C12A C7A 119.3(2) . . ?
C11A C12A C15A 119.4(2) . . ?
C7A C12A C15A 121.36(19) . . ?
C8A C13A H13A 109.5 . . ?
C8A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C8A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C10A C14A H14A 109.5 . . ?
C10A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C10A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C12A C15A H15A 109.5 . . ?
C12A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C12A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C21 C16 C17 119.19(19) . . ?
C21 C16 C6 122.63(18) . . ?
C17 C16 C6 117.76(18) . . ?
C18 C17 C16 119.2(2) . . ?
C18 C17 C22 119.42(19) . . ?
C16 C17 C22 121.22(19) . . ?
C19 C18 C17 121.6(2) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C20 C19 C18 118.6(2) . . ?
C20 C19 C23 120.7(2) . . ?
C18 C19 C23 120.7(2) . . ?
C19 C20 C21 121.4(2) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C20 C21 C16 119.4(2) . . ?
C20 C21 C24 118.6(2) . . ?
C16 C21 C24 121.9(2) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 C26 115.46(18) . . ?
N1 C25 H25A 108.4 . . ?
C26 C25 H25A 108.4 . . ?
N1 C25 H25B 108.4 . . ?
C26 C25 H25B 108.4 . . ?
H25A C25 H25B 107.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 C27 C28 115.49(19) . . ?
N1 C27 H27A 108.4 . . ?
C28 C27 H27A 108.4 . . ?
N1 C27 H27B 108.4 . . ?
C28 C27 H27B 108.4 . . ?
H27A C27 H27B 107.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 C29 C30 113.18(19) . . ?
N2 C29 H29A 108.9 . . ?
C30 C29 H29A 108.9 . . ?
N2 C29 H29B 108.9 . . ?
C30 C29 H29B 108.9 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N2 C31 C32 116.01(19) . . ?
N2 C31 H31A 108.3 . . ?
C32 C31 H31A 108.3 . . ?
N2 C31 H31B 108.3 . . ?
C32 C31 H31B 108.3 . . ?
H31A C31 H31B 107.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C25 N1 C27 115.72(17) . . ?
C25 N1 P1 122.29(14) . . ?
C27 N1 P1 121.93(14) . . ?
C31 N2 C29 115.64(17) . . ?
C31 N2 P1 127.72(14) . . ?
C29 N2 P1 116.59(14) . . ?
N2 P1 N1 106.40(9) . . ?
N2 P1 C1 102.69(9) . . ?
N1 P1 C1 114.46(9) . . ?
N2 P1 Au1 114.76(6) . . ?
N1 P1 Au1 105.62(6) . . ?
C1 P1 Au1 113.00(6) . . ?
P1 Au1 Cl1 174.96(2) . . ?

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
C6 C1 C2 C3 -4.2(3) . . . . ?
P1 C1 C2 C3 177.34(15) . . . . ?
C6 C1 C2 C7A 171.81(19) . . . . ?
P1 C1 C2 C7A -6.6(3) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C7A C2 C3 C4 -175.9(2) . . . . ?
C2 C3 C4 C5 2.4(3) . . . . ?
C3 C4 C5 C6 -1.6(3) . . . . ?
C4 C5 C6 C1 -2.1(3) . . . . ?
C4 C5 C6 C16 172.2(2) . . . . ?
C2 C1 C6 C5 4.9(3) . . . . ?
P1 C1 C6 C5 -176.52(16) . . . . ?
C2 C1 C6 C16 -168.62(18) . . . . ?
P1 C1 C6 C16 9.9(3) . . . . ?
C3 C2 C7A C12A -71.7(3) . . . . ?
C1 C2 C7A C12A 112.0(2) . . . . ?
C3 C2 C7A C8A 99.3(2) . . . . ?
C1 C2 C7A C8A -76.9(3) . . . . ?
C12A C7A C8A C9A -3.3(3) . . . . ?
C2 C7A C8A C9A -174.36(19) . . . . ?
C12A C7A C8A C13A 174.1(2) . . . . ?
C2 C7A C8A C13A 3.1(3) . . . . ?
C7A C8A C9A C10A 1.3(3) . . . . ?
C13A C8A C9A C10A -176.2(2) . . . . ?
C8A C9A C10A C11A 1.1(4) . . . . ?
C8A C9A C10A C14A -179.5(2) . . . . ?
C9A C10A C11A C12A -1.4(4) . . . . ?
C14A C10A C11A C12A 179.2(2) . . . . ?
C10A C11A C12A C7A -0.6(3) . . . . ?
C10A C11A C12A C15A 179.5(2) . . . . ?
C8A C7A C12A C11A 3.0(3) . . . . ?
C2 C7A C12A C11A 173.97(19) . . . . ?
C8A C7A C12A C15A -177.1(2) . . . . ?
C2 C7A C12A C15A -6.2(3) . . . . ?
C5 C6 C16 C21 81.4(3) . . . . ?
C1 C6 C16 C21 -104.7(2) . . . . ?
C5 C6 C16 C17 -91.2(2) . . . . ?
C1 C6 C16 C17 82.7(3) . . . . ?
C21 C16 C17 C18 7.5(3) . . . . ?
C6 C16 C17 C18 -179.65(19) . . . . ?
C21 C16 C17 C22 -168.6(2) . . . . ?
C6 C16 C17 C22 4.2(3) . . . . ?
C16 C17 C18 C19 -0.8(3) . . . . ?
C22 C17 C18 C19 175.4(2) . . . . ?
C17 C18 C19 C20 -4.7(3) . . . . ?
C17 C18 C19 C23 177.2(2) . . . . ?
C18 C19 C20 C21 3.5(3) . . . . ?
C23 C19 C20 C21 -178.4(2) . . . . ?
C19 C20 C21 C16 3.2(3) . . . . ?
C19 C20 C21 C24 -172.7(2) . . . . ?
C17 C16 C21 C20 -8.7(3) . . . . ?
C6 C16 C21 C20 178.86(19) . . . . ?
C17 C16 C21 C24 167.1(2) . . . . ?
C6 C16 C21 C24 -5.4(3) . . . . ?
C26 C25 N1 C27 76.1(2) . . . . ?
C26 C25 N1 P1 -101.3(2) . . . . ?
C28 C27 N1 C25 -83.9(2) . . . . ?
C28 C27 N1 P1 93.5(2) . . . . ?
C32 C31 N2 C29 -65.7(2) . . . . ?
C32 C31 N2 P1 111.7(2) . . . . ?
C30 C29 N2 C31 -85.6(2) . . . . ?
C30 C29 N2 P1 96.8(2) . . . . ?
C31 N2 P1 N1 -94.45(18) . . . . ?
C29 N2 P1 N1 82.92(16) . . . . ?
C31 N2 P1 C1 26.13(19) . . . . ?
C29 N2 P1 C1 -156.51(15) . . . . ?
C31 N2 P1 Au1 149.14(16) . . . . ?
C29 N2 P1 Au1 -33.50(16) . . . . ?
C25 N1 P1 N2 38.84(18) . . . . ?
C27 N1 P1 N2 -138.39(16) . . . . ?
C25 N1 P1 C1 -73.83(18) . . . . ?
C27 N1 P1 C1 108.94(17) . . . . ?
C25 N1 P1 Au1 161.22(14) . . . . ?
C27 N1 P1 Au1 -16.01(17) . . . . ?
C2 C1 P1 N2 -106.92(17) . . . . ?
C6 C1 P1 N2 74.66(16) . . . . ?
C2 C1 P1 N1 7.9(2) . . . . ?
C6 C1 P1 N1 -170.49(14) . . . . ?
C2 C1 P1 Au1 128.90(15) . . . . ?
C6 C1 P1 Au1 -49.53(16) . . . . ?

_refine_diff_density_max         1.254
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_ax1336_TerP(NEt2)2_cmp1b
_database_code_depnum_ccdc_archive 'CCDC 2014544'
loop_
_audit_author_name
_audit_author_address
'Christian Hering-Junghans'
;Leibniz Institute for Catalysis Rostock
Germany
;
_audit_update_record             
;
2020-07-07 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA 

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H45 N2 P'
_chemical_formula_sum            'C32 H45 N2 P'
_chemical_formula_weight         488.67

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'

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   9.0504(11)
_cell_length_b                   26.005(3)
_cell_length_c                   12.5474(15)
_cell_angle_alpha                90
_cell_angle_beta                 97.060(2)
_cell_angle_gamma                90
_cell_volume                     2930.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9866
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      30.24

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_F_000             1064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.474
_exptl_crystal_size_mid          0.468
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.115
_shelx_estimated_absorpt_T_min   0.947
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            71594
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.566
_diffrn_reflns_theta_max         29.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8177
_reflns_number_gt                6709
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms 
 were positioned geometrically and refined using a riding model, with C---H = 
 0.98 (methyl groups), 0.99Å (methylene groups), 1.00Å (methine groups) or 
 0.95 Å (aryl CH) and with Uiso(H) = 1.5 times Ueq(C) 
 (methyl groups) or with Uiso(H) = 1.2 times Ueq(C) 
 (methylene  groups, aryl CH, methine groups). Torsion angles of all methyl 
 groups, except those on C32A and C32B, were allowed to refine. One of the ethyl
 groups on N2 was found to be disordered and was split in two parts and were refined
 freely.
 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0664P)²+1.0117P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8177
_refine_ls_number_parameters     344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1263
_refine_ls_wR_factor_gt          0.1158
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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 0.12357(3) 0.15368(2) 0.20625(2) 0.02352(9) Uani 1 1 d . . . . .
N1 N 0.08019(11) 0.21466(4) 0.16530(8) 0.0238(2) Uani 1 1 d . . . . .
N2 N 0.05578(15) 0.11290(5) 0.10678(9) 0.0362(3) Uani 1 1 d . . . . .
C1 C 0.00588(12) 0.13546(4) 0.31194(9) 0.0189(2) Uani 1 1 d . . . . .
C2 C -0.11493(12) 0.16189(4) 0.34831(9) 0.0202(2) Uani 1 1 d . . . . .
C3 C -0.18368(14) 0.14187(5) 0.43339(10) 0.0261(2) Uani 1 1 d . . . . .
H3 H -0.2664 0.1596 0.4557 0.031 Uiso 1 1 calc R U . . .
C4 C -0.13490(14) 0.09716(5) 0.48593(10) 0.0285(3) Uani 1 1 d . . . . .
H4 H -0.1848 0.0837 0.5421 0.034 Uiso 1 1 calc R U . . .
C5 C -0.01167(14) 0.07247(4) 0.45481(10) 0.0254(2) Uani 1 1 d . . . . .
H5 H 0.0253 0.0424 0.4921 0.030 Uiso 1 1 calc R U . . .
C6 C 0.05934(12) 0.09074(4) 0.36988(9) 0.0203(2) Uani 1 1 d . . . . .
C7 C -0.17550(12) 0.21296(4) 0.30912(8) 0.0199(2) Uani 1 1 d . . . . .
C8 C -0.10170(13) 0.25772(4) 0.34907(9) 0.0226(2) Uani 1 1 d . . . . .
C9 C -0.16408(14) 0.30547(5) 0.32115(10) 0.0261(2) Uani 1 1 d . . . . .
H9 H -0.1132 0.3357 0.3475 0.031 Uiso 1 1 calc R U . . .
C10 C -0.29917(14) 0.31005(5) 0.25556(10) 0.0265(2) Uani 1 1 d . . . . .
C11 C -0.37233(13) 0.26541(5) 0.21959(9) 0.0248(2) Uani 1 1 d . . . . .
H11 H -0.4654 0.2680 0.1758 0.030 Uiso 1 1 calc R U . . .
C12 C -0.31405(12) 0.21673(5) 0.24544(9) 0.0221(2) Uani 1 1 d . . . . .
C13 C 0.04229(15) 0.25402(5) 0.42330(10) 0.0295(3) Uani 1 1 d . . . . .
H13A H 0.0746 0.2885 0.4473 0.044 Uiso 1 1 calc R U . . .
H13B H 0.1188 0.2382 0.3851 0.044 Uiso 1 1 calc R U . . .
H13C H 0.0270 0.2329 0.4857 0.044 Uiso 1 1 calc R U . . .
C14 C -0.36641(17) 0.36193(5) 0.22638(13) 0.0378(3) Uani 1 1 d . . . . .
H14A H -0.3788 0.3660 0.1481 0.057 Uiso 1 1 calc R U . . .
H14B H -0.3005 0.3890 0.2593 0.057 Uiso 1 1 calc R U . . .
H14C H -0.4637 0.3646 0.2527 0.057 Uiso 1 1 calc R U . . .
C15 C -0.40143(14) 0.16994(5) 0.20478(11) 0.0306(3) Uani 1 1 d . . . . .
H15A H -0.5034 0.1727 0.2229 0.046 Uiso 1 1 calc R U . . .
H15B H -0.3542 0.1391 0.2384 0.046 Uiso 1 1 calc R U . . .
H15C H -0.4035 0.1676 0.1267 0.046 Uiso 1 1 calc R U . . .
C16 C 0.19581(13) 0.06138(4) 0.34913(9) 0.0223(2) Uani 1 1 d . . . . .
C17 C 0.18226(15) 0.01241(4) 0.30194(10) 0.0265(2) Uani 1 1 d . . . . .
C18 C 0.31077(17) -0.01603(5) 0.29203(12) 0.0360(3) Uani 1 1 d . . . . .
H18 H 0.3013 -0.0490 0.2593 0.043 Uiso 1 1 calc R U . . .
C19 C 0.45124(17) 0.00233(6) 0.32830(13) 0.0401(3) Uani 1 1 d . . . . .
C20 C 0.46243(15) 0.05029(6) 0.37714(12) 0.0363(3) Uani 1 1 d . . . . .
H20 H 0.5583 0.0633 0.4030 0.044 Uiso 1 1 calc R U . . .
C21 C 0.33770(14) 0.07994(5) 0.38936(10) 0.0275(2) Uani 1 1 d . . . . .
C22 C 0.03297(16) -0.01091(5) 0.26370(11) 0.0336(3) Uani 1 1 d . . . . .
H22A H 0.0357 -0.0264 0.1928 0.050 Uiso 1 1 calc R U . . .
H22B H -0.0436 0.0159 0.2588 0.050 Uiso 1 1 calc R U . . .
H22C H 0.0095 -0.0374 0.3146 0.050 Uiso 1 1 calc R U . . .
C23 C 0.5893(2) -0.02885(8) 0.31603(19) 0.0645(6) Uani 1 1 d . . . . .
H23A H 0.5619 -0.0650 0.3042 0.097 Uiso 1 1 calc R U . . .
H23B H 0.6601 -0.0257 0.3814 0.097 Uiso 1 1 calc R U . . .
H23C H 0.6354 -0.0160 0.2545 0.097 Uiso 1 1 calc R U . . .
C24 C 0.35734(16) 0.13065(5) 0.44720(12) 0.0348(3) Uani 1 1 d . . . . .
H24A H 0.4579 0.1326 0.4861 0.052 Uiso 1 1 calc R U . . .
H24B H 0.2839 0.1336 0.4981 0.052 Uiso 1 1 calc R U . . .
H24C H 0.3430 0.1588 0.3950 0.052 Uiso 1 1 calc R U . . .
C25 C 0.21051(14) 0.24856(5) 0.16348(11) 0.0309(3) Uani 1 1 d . . . . .
H25A H 0.2458 0.2460 0.0920 0.037 Uiso 1 1 calc R U . . .
H25B H 0.2916 0.2361 0.2175 0.037 Uiso 1 1 calc R U . . .
C26 C 0.18006(17) 0.30467(6) 0.18631(13) 0.0382(3) Uani 1 1 d . . . . .
H26A H 0.1056 0.3182 0.1299 0.057 Uiso 1 1 calc R U . . .
H26B H 0.2724 0.3244 0.1877 0.057 Uiso 1 1 calc R U . . .
H26C H 0.1424 0.3076 0.2560 0.057 Uiso 1 1 calc R U . . .
C27 C -0.04846(13) 0.22807(5) 0.08771(9) 0.0241(2) Uani 1 1 d . . . . .
H27A H -0.0878 0.2617 0.1080 0.029 Uiso 1 1 calc R U . . .
H27B H -0.1275 0.2021 0.0922 0.029 Uiso 1 1 calc R U . . .
C28 C -0.01422(15) 0.23104(6) -0.02838(10) 0.0324(3) Uani 1 1 d . . . . .
H28A H 0.0549 0.2595 -0.0357 0.049 Uiso 1 1 calc R U . . .
H28B H -0.1067 0.2369 -0.0762 0.049 Uiso 1 1 calc R U . . .
H28C H 0.0312 0.1987 -0.0477 0.049 Uiso 1 1 calc R U . . .
C29 C -0.0928(2) 0.09115(6) 0.08560(12) 0.0478(4) Uani 1 1 d . . . . .
H29A H -0.1497 0.1017 0.1445 0.057 Uiso 1 1 calc R U . . .
H29B H -0.0837 0.0532 0.0886 0.057 Uiso 1 1 calc R U . . .
C30 C -0.1836(2) 0.10555(7) -0.02082(13) 0.0525(4) Uani 1 1 d . . . . .
H30A H -0.1994 0.1428 -0.0235 0.079 Uiso 1 1 calc R U . . .
H30B H -0.2801 0.0880 -0.0269 0.079 Uiso 1 1 calc R U . . .
H30C H -0.1297 0.0950 -0.0804 0.079 Uiso 1 1 calc R U . . .
C31A C 0.1737(4) 0.10597(14) 0.03006(19) 0.0425(8) Uani 0.646(6) 1 d . . P A 1
H31A H 0.1264 0.1108 -0.0447 0.051 Uiso 0.646(6) 1 calc R U P A 1
H31B H 0.2511 0.1328 0.0453 0.051 Uiso 0.646(6) 1 calc R U P A 1
C32A C 0.2453(6) 0.05431(19) 0.0402(4) 0.091(2) Uani 0.646(6) 1 d . . P A 1
H32A H 0.3195 0.0517 -0.0102 0.137 Uiso 0.646(6) 1 calc R U P A 1
H32B H 0.2941 0.0496 0.1137 0.137 Uiso 0.646(6) 1 calc R U P A 1
H32C H 0.1693 0.0277 0.0237 0.137 Uiso 0.646(6) 1 calc R U P A 1
C31B C 0.1324(6) 0.0789(2) 0.0416(4) 0.0386(13) Uani 0.354(6) 1 d . . P A 2
H31C H 0.0944 0.0839 -0.0350 0.046 Uiso 0.354(6) 1 calc R U P A 2
H31D H 0.1138 0.0428 0.0608 0.046 Uiso 0.354(6) 1 calc R U P A 2
C32B C 0.2950(5) 0.0896(3) 0.0589(4) 0.0463(16) Uani 0.354(6) 1 d . . P A 2
H32D H 0.3465 0.0663 0.0143 0.069 Uiso 0.354(6) 1 calc R U P A 2
H32E H 0.3131 0.1253 0.0390 0.069 Uiso 0.354(6) 1 calc R U P A 2
H32F H 0.3326 0.0842 0.1347 0.069 Uiso 0.354(6) 1 calc R U P A 2


#==============================================================================

# MOLECULAR GEOMETRY

_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 N2 1.6942(12) . ?
P1 N1 1.6981(11) . ?
P1 C1 1.8613(11) . ?
N1 C27 1.4651(15) . ?
N1 C25 1.4749(16) . ?
N2 C31B 1.438(4) . ?
N2 C29 1.453(2) . ?
N2 C31A 1.533(3) . ?
C1 C2 1.4138(15) . ?
C1 C6 1.4243(15) . ?
C2 C3 1.4004(16) . ?
C2 C7 1.4968(15) . ?
C3 C4 1.3819(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.3840(18) . ?
C4 H4 0.9500 . ?
C5 C6 1.3938(16) . ?
C5 H5 0.9500 . ?
C6 C16 1.5018(16) . ?
C7 C8 1.4033(16) . ?
C7 C12 1.4050(16) . ?
C8 C9 1.3910(16) . ?
C8 C13 1.5089(17) . ?
C9 C10 1.3925(18) . ?
C9 H9 0.9500 . ?
C10 C11 1.3843(18) . ?
C10 C14 1.5067(17) . ?
C11 C12 1.3943(16) . ?
C11 H11 0.9500 . ?
C12 C15 1.5058(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 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.4034(16) . ?
C16 C21 1.4062(17) . ?
C17 C18 1.3966(18) . ?
C17 C22 1.5047(19) . ?
C18 C19 1.382(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(2) . ?
C19 C23 1.513(2) . ?
C20 C21 1.3910(19) . ?
C20 H20 0.9500 . ?
C21 C24 1.5054(18) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.519(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.5280(17) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.526(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31A C32A 1.490(5) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C31B C32B 1.487(8) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 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
N2 P1 N1 108.19(6) . . ?
N2 P1 C1 100.28(6) . . ?
N1 P1 C1 108.79(5) . . ?
C27 N1 C25 114.78(9) . . ?
C27 N1 P1 123.96(8) . . ?
C25 N1 P1 114.04(8) . . ?
C31B N2 C29 99.0(3) . . ?
C29 N2 C31A 122.63(18) . . ?
C31B N2 P1 130.3(2) . . ?
C29 N2 P1 128.44(10) . . ?
C31A N2 P1 108.62(17) . . ?
C2 C1 C6 117.37(10) . . ?
C2 C1 P1 129.73(8) . . ?
C6 C1 P1 112.54(8) . . ?
C3 C2 C1 119.93(10) . . ?
C3 C2 C7 113.66(10) . . ?
C1 C2 C7 126.29(10) . . ?
C4 C3 C2 122.05(11) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 118.49(11) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C4 C5 C6 121.39(11) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 120.60(10) . . ?
C5 C6 C16 115.18(10) . . ?
C1 C6 C16 124.17(10) . . ?
C8 C7 C12 119.84(10) . . ?
C8 C7 C2 118.66(10) . . ?
C12 C7 C2 120.92(10) . . ?
C9 C8 C7 119.33(11) . . ?
C9 C8 C13 120.35(11) . . ?
C7 C8 C13 120.31(10) . . ?
C8 C9 C10 121.66(11) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C11 C10 C9 118.10(11) . . ?
C11 C10 C14 120.59(12) . . ?
C9 C10 C14 121.29(12) . . ?
C10 C11 C12 122.23(11) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C11 C12 C7 118.77(11) . . ?
C11 C12 C15 119.14(11) . . ?
C7 C12 C15 122.08(11) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 119.44(11) . . ?
C17 C16 C6 120.23(10) . . ?
C21 C16 C6 119.83(10) . . ?
C18 C17 C16 119.17(12) . . ?
C18 C17 C22 118.90(12) . . ?
C16 C17 C22 121.92(11) . . ?
C19 C18 C17 122.04(13) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C18 C19 C20 118.04(13) . . ?
C18 C19 C23 121.28(16) . . ?
C20 C19 C23 120.67(16) . . ?
C19 C20 C21 122.05(13) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C20 C21 C16 119.20(12) . . ?
C20 C21 C24 119.30(12) . . ?
C16 C21 C24 121.49(11) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 C26 114.04(11) . . ?
N1 C25 H25A 108.7 . . ?
C26 C25 H25A 108.7 . . ?
N1 C25 H25B 108.7 . . ?
C26 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 C27 C28 114.06(10) . . ?
N1 C27 H27A 108.7 . . ?
C28 C27 H27A 108.7 . . ?
N1 C27 H27B 108.7 . . ?
C28 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 C29 C30 116.84(15) . . ?
N2 C29 H29A 108.1 . . ?
C30 C29 H29A 108.1 . . ?
N2 C29 H29B 108.1 . . ?
C30 C29 H29B 108.1 . . ?
H29A C29 H29B 107.3 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32A C31A N2 112.4(3) . . ?
C32A C31A H31A 109.1 . . ?
N2 C31A H31A 109.1 . . ?
C32A C31A H31B 109.1 . . ?
N2 C31A H31B 109.1 . . ?
H31A C31A H31B 107.8 . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
N2 C31B C32B 109.9(4) . . ?
N2 C31B H31C 109.7 . . ?
C32B C31B H31C 109.7 . . ?
N2 C31B H31D 109.7 . . ?
C32B C31B H31D 109.7 . . ?
H31C C31B H31D 108.2 . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 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
N2 P1 N1 C27 27.13(11) . . . . ?
C1 P1 N1 C27 -80.94(10) . . . . ?
N2 P1 N1 C25 -121.50(9) . . . . ?
C1 P1 N1 C25 130.43(9) . . . . ?
N1 P1 N2 C31B 115.3(4) . . . . ?
C1 P1 N2 C31B -130.9(4) . . . . ?
N1 P1 N2 C29 -85.37(13) . . . . ?
C1 P1 N2 C29 28.47(13) . . . . ?
N1 P1 N2 C31A 88.28(14) . . . . ?
C1 P1 N2 C31A -157.88(13) . . . . ?
N2 P1 C1 C2 -105.61(11) . . . . ?
N1 P1 C1 C2 7.77(12) . . . . ?
N2 P1 C1 C6 81.54(9) . . . . ?
N1 P1 C1 C6 -165.08(8) . . . . ?
C6 C1 C2 C3 -4.39(16) . . . . ?
P1 C1 C2 C3 -176.96(9) . . . . ?
C6 C1 C2 C7 171.46(10) . . . . ?
P1 C1 C2 C7 -1.11(17) . . . . ?
C1 C2 C3 C4 1.67(18) . . . . ?
C7 C2 C3 C4 -174.68(11) . . . . ?
C2 C3 C4 C5 1.81(19) . . . . ?
C3 C4 C5 C6 -2.41(19) . . . . ?
C4 C5 C6 C1 -0.45(18) . . . . ?
C4 C5 C6 C16 177.13(11) . . . . ?
C2 C1 C6 C5 3.83(16) . . . . ?
P1 C1 C6 C5 177.64(9) . . . . ?
C2 C1 C6 C16 -173.52(10) . . . . ?
P1 C1 C6 C16 0.29(14) . . . . ?
C3 C2 C7 C8 95.72(13) . . . . ?
C1 C2 C7 C8 -80.36(14) . . . . ?
C3 C2 C7 C12 -75.57(14) . . . . ?
C1 C2 C7 C12 108.35(13) . . . . ?
C12 C7 C8 C9 -2.72(16) . . . . ?
C2 C7 C8 C9 -174.11(10) . . . . ?
C12 C7 C8 C13 176.08(11) . . . . ?
C2 C7 C8 C13 4.69(16) . . . . ?
C7 C8 C9 C10 0.85(18) . . . . ?
C13 C8 C9 C10 -177.95(11) . . . . ?
C8 C9 C10 C11 1.03(18) . . . . ?
C8 C9 C10 C14 179.57(11) . . . . ?
C9 C10 C11 C12 -1.06(17) . . . . ?
C14 C10 C11 C12 -179.61(11) . . . . ?
C10 C11 C12 C7 -0.78(17) . . . . ?
C10 C11 C12 C15 178.99(11) . . . . ?
C8 C7 C12 C11 2.68(16) . . . . ?
C2 C7 C12 C11 173.86(10) . . . . ?
C8 C7 C12 C15 -177.09(11) . . . . ?
C2 C7 C12 C15 -5.90(16) . . . . ?
C5 C6 C16 C17 73.23(14) . . . . ?
C1 C6 C16 C17 -109.29(13) . . . . ?
C5 C6 C16 C21 -98.60(13) . . . . ?
C1 C6 C16 C21 78.88(15) . . . . ?
C21 C16 C17 C18 -2.58(18) . . . . ?
C6 C16 C17 C18 -174.44(11) . . . . ?
C21 C16 C17 C22 176.12(11) . . . . ?
C6 C16 C17 C22 4.26(17) . . . . ?
C16 C17 C18 C19 0.7(2) . . . . ?
C22 C17 C18 C19 -178.05(13) . . . . ?
C17 C18 C19 C20 0.9(2) . . . . ?
C17 C18 C19 C23 -179.48(15) . . . . ?
C18 C19 C20 C21 -0.5(2) . . . . ?
C23 C19 C20 C21 179.82(15) . . . . ?
C19 C20 C21 C16 -1.4(2) . . . . ?
C19 C20 C21 C24 177.47(13) . . . . ?
C17 C16 C21 C20 2.90(18) . . . . ?
C6 C16 C21 C20 174.79(11) . . . . ?
C17 C16 C21 C24 -175.90(11) . . . . ?
C6 C16 C21 C24 -4.00(17) . . . . ?
C27 N1 C25 C26 59.41(15) . . . . ?
P1 N1 C25 C26 -148.98(10) . . . . ?
C25 N1 C27 C28 55.29(15) . . . . ?
P1 N1 C27 C28 -93.14(12) . . . . ?
C31B N2 C29 C30 -78.8(3) . . . . ?
C31A N2 C29 C30 -55.8(2) . . . . ?
P1 N2 C29 C30 117.03(15) . . . . ?
C29 N2 C31A C32A -78.3(4) . . . . ?
P1 N2 C31A C32A 107.6(4) . . . . ?
C29 N2 C31B C32B -173.7(5) . . . . ?
P1 N2 C31B C32B -9.9(7) . . . . ?

_refine_diff_density_max         0.381
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_ax1653_TerPAuCl_NMe2_2_cmp2a
_database_code_depnum_ccdc_archive 'CCDC 2014545'
loop_
_audit_author_name
_audit_author_address
'Christian Hering-Junghans'
;Leibniz Institute for Catalysis Rostock
Germany
;
_audit_update_record             
;
2020-07-07 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H37 Au Cl N2 P'
_chemical_formula_sum            'C28 H37 Au Cl N2 P'
_chemical_formula_weight         664.98

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

#==============================================================================

# CRYSTAL DATA

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

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

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

_cell_length_a                   22.6214(7)
_cell_length_b                   8.4955(3)
_cell_length_c                   14.1420(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2717.81(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9977
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      30.53

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.334
_exptl_crystal_size_mid          0.296
_exptl_crystal_size_min          0.161
_exptl_absorpt_coefficient_mu    5.589
_shelx_estimated_absorpt_T_min   0.257
_shelx_estimated_absorpt_T_max   0.466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.31
_exptl_absorpt_correction_T_max  0.47
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38610
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.800
_diffrn_reflns_theta_max         29.995
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_point_group_measured_fraction_full 0.932
_reflns_number_total             7081
_reflns_number_gt                6527
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.726
_reflns_Friedel_fraction_max     0.782
_reflns_Friedel_fraction_full    0.858

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;


_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms 
 were positioned geometrically and refined using a riding model, with C---H = 
 0.98 (methyl groups), 0.99Å (methylene groups), 1.00Å (methine groups) or 
 0.95 Å (aryl CH) and with Uiso(H) = 1.5 times Ueq(C) 
 (methyl groups) or with Uiso(H) = 1.2 times Ueq(C) 
 (methylene  groups, aryl CH, methine groups). Torsion angles of all methyl 
 groups were allowed to refine.
 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0306P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2495 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7081
_refine_ls_number_parameters     308
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_ref         0.0601
_refine_ls_wR_factor_gt          0.0588
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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 0.42598(2) 0.70729(2) 0.25563(2) 0.02716(5) Uani 1 1 d . . . . .
Cl1 Cl 0.43824(7) 0.8424(2) 0.11590(11) 0.0504(3) Uani 1 1 d . . . . .
P1 P 0.41611(4) 0.58522(12) 0.39486(8) 0.0197(2) Uani 1 1 d . . . . .
N1 N 0.44163(17) 0.4022(4) 0.3946(3) 0.0292(8) Uani 1 1 d . . . . .
N2 N 0.45277(17) 0.6873(4) 0.4757(3) 0.0251(8) Uani 1 1 d . . . . .
C1 C 0.33857(18) 0.5460(5) 0.4280(3) 0.0181(8) Uani 1 1 d . . . . .
C2 C 0.31246(17) 0.5876(4) 0.5153(3) 0.0182(7) Uani 1 1 d . . . . .
C3 C 0.25537(18) 0.5355(5) 0.5360(3) 0.0227(8) Uani 1 1 d . . . . .
H3 H 0.2380 0.5636 0.5948 0.027 Uiso 1 1 calc R U . . .
C4 C 0.22345(18) 0.4443(5) 0.4734(3) 0.0268(9) Uani 1 1 d . . . . .
H4 H 0.1856 0.4050 0.4903 0.032 Uiso 1 1 calc R U . . .
C5 C 0.24752(18) 0.4109(5) 0.3854(3) 0.0256(8) Uani 1 1 d . . . . .
H5 H 0.2251 0.3518 0.3411 0.031 Uiso 1 1 calc R U . . .
C6 C 0.30385(17) 0.4623(4) 0.3607(3) 0.0202(7) Uani 1 1 d . . . . .
C7 C 0.33879(19) 0.6970(4) 0.5874(3) 0.0198(8) Uani 1 1 d . . . . .
C8 C 0.35539(18) 0.6428(5) 0.6770(3) 0.0220(8) Uani 1 1 d . . . . .
C9 C 0.37500(17) 0.7502(5) 0.7450(4) 0.0253(9) Uani 1 1 d . . . . .
H9 H 0.3861 0.7126 0.8058 0.030 Uiso 1 1 calc R U . . .
C10 C 0.37872(19) 0.9109(5) 0.7261(3) 0.0293(9) Uani 1 1 d . . . . .
C11 C 0.3595(2) 0.9618(5) 0.6382(3) 0.0288(9) Uani 1 1 d . . . . .
H11 H 0.3606 1.0712 0.6245 0.035 Uiso 1 1 calc R U . . .
C12 C 0.33894(19) 0.8600(5) 0.5698(3) 0.0245(8) Uani 1 1 d . . . . .
C13 C 0.3542(2) 0.4702(5) 0.7029(3) 0.0304(9) Uani 1 1 d . . . . .
H13A H 0.3910 0.4422 0.7355 0.046 Uiso 1 1 calc R U . . .
H13B H 0.3503 0.4067 0.6454 0.046 Uiso 1 1 calc R U . . .
H13C H 0.3205 0.4496 0.7448 0.046 Uiso 1 1 calc R U . . .
C14 C 0.4027(2) 1.0239(6) 0.7981(4) 0.0414(12) Uani 1 1 d . . . . .
H14A H 0.4390 1.0722 0.7739 0.062 Uiso 1 1 calc R U . . .
H14B H 0.4114 0.9672 0.8568 0.062 Uiso 1 1 calc R U . . .
H14C H 0.3733 1.1061 0.8107 0.062 Uiso 1 1 calc R U . . .
C15 C 0.3166(2) 0.9232(5) 0.4765(3) 0.0317(10) Uani 1 1 d . . . . .
H15A H 0.3103 1.0370 0.4817 0.048 Uiso 1 1 calc R U . . .
H15B H 0.2792 0.8716 0.4604 0.048 Uiso 1 1 calc R U . . .
H15C H 0.3458 0.9019 0.4269 0.048 Uiso 1 1 calc R U . . .
C16 C 0.32090(14) 0.4406(4) 0.2573(4) 0.0210(6) Uani 1 1 d . . . . .
C17 C 0.3438(2) 0.2997(4) 0.2214(3) 0.0245(9) Uani 1 1 d . . . . .
C18 C 0.3563(2) 0.2892(5) 0.1252(3) 0.0279(9) Uani 1 1 d . . . . .
H18 H 0.3740 0.1959 0.1013 0.034 Uiso 1 1 calc R U . . .
C19 C 0.3437(2) 0.4102(6) 0.0634(3) 0.0286(9) Uani 1 1 d . . . . .
C20 C 0.3177(2) 0.5446(5) 0.0995(3) 0.0296(10) Uani 1 1 d . . . . .
H20 H 0.3077 0.6275 0.0574 0.035 Uiso 1 1 calc R U . . .
C21 C 0.30587(19) 0.5629(5) 0.1953(3) 0.0252(8) Uani 1 1 d . . . . .
C22 C 0.3528(3) 0.1568(6) 0.2823(3) 0.0417(13) Uani 1 1 d . . . . .
H22A H 0.3238 0.0760 0.2651 0.063 Uiso 1 1 calc R U . . .
H22B H 0.3477 0.1855 0.3489 0.063 Uiso 1 1 calc R U . . .
H22C H 0.3928 0.1155 0.2725 0.063 Uiso 1 1 calc R U . . .
C23 C 0.3562(3) 0.3947(7) -0.0410(3) 0.0400(12) Uani 1 1 d . . . . .
H23A H 0.3414 0.4879 -0.0742 0.060 Uiso 1 1 calc R U . . .
H23B H 0.3365 0.3005 -0.0656 0.060 Uiso 1 1 calc R U . . .
H23C H 0.3989 0.3854 -0.0510 0.060 Uiso 1 1 calc R U . . .
C24 C 0.2751(2) 0.7100(5) 0.2289(4) 0.0329(11) Uani 1 1 d . . . . .
H24A H 0.2699 0.7825 0.1757 0.049 Uiso 1 1 calc R U . . .
H24B H 0.2990 0.7608 0.2780 0.049 Uiso 1 1 calc R U . . .
H24C H 0.2363 0.6824 0.2550 0.049 Uiso 1 1 calc R U . . .
C25 C 0.4974(2) 0.3712(7) 0.3472(5) 0.0502(15) Uani 1 1 d . . . . .
H25A H 0.5297 0.3765 0.3932 0.075 Uiso 1 1 calc R U . . .
H25B H 0.5037 0.4501 0.2977 0.075 Uiso 1 1 calc R U . . .
H25C H 0.4963 0.2660 0.3188 0.075 Uiso 1 1 calc R U . . .
C26 C 0.4292(2) 0.2863(5) 0.4694(5) 0.0366(13) Uani 1 1 d . . . . .
H26A H 0.4251 0.1815 0.4412 0.055 Uiso 1 1 calc R U . . .
H26B H 0.3924 0.3147 0.5017 0.055 Uiso 1 1 calc R U . . .
H26C H 0.4618 0.2856 0.5150 0.055 Uiso 1 1 calc R U . . .
C27 C 0.4729(2) 0.8485(6) 0.4611(4) 0.0355(11) Uani 1 1 d . . . . .
H27A H 0.4555 0.9169 0.5095 0.053 Uiso 1 1 calc R U . . .
H27B H 0.4606 0.8845 0.3983 0.053 Uiso 1 1 calc R U . . .
H27C H 0.5161 0.8524 0.4658 0.053 Uiso 1 1 calc R U . . .
C28 C 0.4764(2) 0.6182(6) 0.5624(3) 0.0334(10) Uani 1 1 d . . . . .
H28A H 0.5181 0.5915 0.5532 0.050 Uiso 1 1 calc R U . . .
H28B H 0.4541 0.5227 0.5779 0.050 Uiso 1 1 calc R U . . .
H28C H 0.4727 0.6941 0.6143 0.050 Uiso 1 1 calc R U . . .


#==============================================================================

# MOLECULAR GEOMETRY

_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 2.2366(11) . ?
Au1 Cl1 2.3017(14) . ?
P1 N2 1.657(4) . ?
P1 N1 1.659(4) . ?
P1 C1 1.846(4) . ?
N1 C25 1.453(6) . ?
N1 C26 1.472(7) . ?
N2 C27 1.457(6) . ?
N2 C28 1.461(6) . ?
C1 C2 1.413(5) . ?
C1 C6 1.424(5) . ?
C2 C3 1.397(5) . ?
C2 C7 1.503(6) . ?
C3 C4 1.380(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(6) . ?
C5 H5 0.9500 . ?
C6 C16 1.524(6) . ?
C7 C8 1.399(6) . ?
C7 C12 1.407(6) . ?
C8 C9 1.399(6) . ?
C8 C13 1.512(6) . ?
C9 C10 1.394(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(7) . ?
C10 C14 1.501(6) . ?
C11 C12 1.378(6) . ?
C11 H11 0.9500 . ?
C12 C15 1.512(6) . ?
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 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.400(5) . ?
C16 C21 1.401(6) . ?
C17 C18 1.393(6) . ?
C17 C22 1.502(6) . ?
C18 C19 1.379(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(7) . ?
C19 C23 1.510(6) . ?
C20 C21 1.390(6) . ?
C20 H20 0.9500 . ?
C21 C24 1.507(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
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 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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 177.37(5) . . ?
N2 P1 N1 108.5(2) . . ?
N2 P1 C1 113.3(2) . . ?
N1 P1 C1 99.33(19) . . ?
N2 P1 Au1 108.33(13) . . ?
N1 P1 Au1 113.47(16) . . ?
C1 P1 Au1 113.70(13) . . ?
C25 N1 C26 112.1(4) . . ?
C25 N1 P1 118.2(3) . . ?
C26 N1 P1 124.0(3) . . ?
C27 N2 C28 112.5(4) . . ?
C27 N2 P1 123.4(3) . . ?
C28 N2 P1 123.5(3) . . ?
C2 C1 C6 118.5(4) . . ?
C2 C1 P1 125.0(3) . . ?
C6 C1 P1 116.4(3) . . ?
C3 C2 C1 119.4(4) . . ?
C3 C2 C7 114.8(3) . . ?
C1 C2 C7 125.6(4) . . ?
C4 C3 C2 121.8(4) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 119.0(4) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 121.3(4) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 119.6(3) . . ?
C5 C6 C16 115.7(3) . . ?
C1 C6 C16 124.2(3) . . ?
C8 C7 C12 118.9(4) . . ?
C8 C7 C2 121.1(3) . . ?
C12 C7 C2 119.3(3) . . ?
C9 C8 C7 119.6(4) . . ?
C9 C8 C13 118.1(4) . . ?
C7 C8 C13 122.3(4) . . ?
C10 C9 C8 121.8(4) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C11 C10 C9 117.3(4) . . ?
C11 C10 C14 121.5(4) . . ?
C9 C10 C14 121.2(4) . . ?
C12 C11 C10 122.7(4) . . ?
C12 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
C11 C12 C7 119.6(4) . . ?
C11 C12 C15 120.2(4) . . ?
C7 C12 C15 120.2(4) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 119.8(5) . . ?
C17 C16 C6 123.0(4) . . ?
C21 C16 C6 116.7(3) . . ?
C18 C17 C16 118.9(4) . . ?
C18 C17 C22 118.8(4) . . ?
C16 C17 C22 122.3(4) . . ?
C19 C18 C17 122.0(4) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C18 C19 C20 118.0(4) . . ?
C18 C19 C23 121.0(4) . . ?
C20 C19 C23 120.9(4) . . ?
C19 C20 C21 122.3(4) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
C20 C21 C16 118.7(4) . . ?
C20 C21 C24 119.3(4) . . ?
C16 C21 C24 122.0(4) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 H25A 109.5 . . ?
N1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 H26A 109.5 . . ?
N1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C27 H27A 109.5 . . ?
N2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N2 C28 H28A 109.5 . . ?
N2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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
N2 P1 N1 C25 -78.1(4) . . . . ?
C1 P1 N1 C25 163.4(4) . . . . ?
Au1 P1 N1 C25 42.3(4) . . . . ?
N2 P1 N1 C26 73.2(4) . . . . ?
C1 P1 N1 C26 -45.3(4) . . . . ?
Au1 P1 N1 C26 -166.3(3) . . . . ?
N1 P1 N2 C27 139.0(4) . . . . ?
C1 P1 N2 C27 -111.8(4) . . . . ?
Au1 P1 N2 C27 15.4(4) . . . . ?
N1 P1 N2 C28 -31.0(4) . . . . ?
C1 P1 N2 C28 78.2(4) . . . . ?
Au1 P1 N2 C28 -154.6(3) . . . . ?
N2 P1 C1 C2 -4.0(4) . . . . ?
N1 P1 C1 C2 110.9(4) . . . . ?
Au1 P1 C1 C2 -128.2(3) . . . . ?
N2 P1 C1 C6 178.4(3) . . . . ?
N1 P1 C1 C6 -66.7(3) . . . . ?
Au1 P1 C1 C6 54.2(3) . . . . ?
C6 C1 C2 C3 4.9(5) . . . . ?
P1 C1 C2 C3 -172.7(3) . . . . ?
C6 C1 C2 C7 -169.6(3) . . . . ?
P1 C1 C2 C7 12.8(6) . . . . ?
C1 C2 C3 C4 -0.1(6) . . . . ?
C7 C2 C3 C4 175.0(4) . . . . ?
C2 C3 C4 C5 -3.6(6) . . . . ?
C3 C4 C5 C6 2.5(6) . . . . ?
C4 C5 C6 C1 2.3(6) . . . . ?
C4 C5 C6 C16 -170.6(4) . . . . ?
C2 C1 C6 C5 -5.9(5) . . . . ?
P1 C1 C6 C5 171.8(3) . . . . ?
C2 C1 C6 C16 166.3(3) . . . . ?
P1 C1 C6 C16 -16.0(5) . . . . ?
C3 C2 C7 C8 70.2(5) . . . . ?
C1 C2 C7 C8 -115.1(5) . . . . ?
C3 C2 C7 C12 -100.6(4) . . . . ?
C1 C2 C7 C12 74.1(5) . . . . ?
C12 C7 C8 C9 -3.7(6) . . . . ?
C2 C7 C8 C9 -174.5(4) . . . . ?
C12 C7 C8 C13 177.6(4) . . . . ?
C2 C7 C8 C13 6.7(6) . . . . ?
C7 C8 C9 C10 -0.2(6) . . . . ?
C13 C8 C9 C10 178.6(4) . . . . ?
C8 C9 C10 C11 2.9(6) . . . . ?
C8 C9 C10 C14 -176.9(4) . . . . ?
C9 C10 C11 C12 -1.8(6) . . . . ?
C14 C10 C11 C12 178.1(4) . . . . ?
C10 C11 C12 C7 -2.1(6) . . . . ?
C10 C11 C12 C15 177.8(4) . . . . ?
C8 C7 C12 C11 4.8(6) . . . . ?
C2 C7 C12 C11 175.9(4) . . . . ?
C8 C7 C12 C15 -175.1(4) . . . . ?
C2 C7 C12 C15 -4.0(6) . . . . ?
C5 C6 C16 C17 -84.3(5) . . . . ?
C1 C6 C16 C17 103.2(5) . . . . ?
C5 C6 C16 C21 88.0(4) . . . . ?
C1 C6 C16 C21 -84.5(5) . . . . ?
C21 C16 C17 C18 5.8(6) . . . . ?
C6 C16 C17 C18 177.8(4) . . . . ?
C21 C16 C17 C22 -171.3(4) . . . . ?
C6 C16 C17 C22 0.8(6) . . . . ?
C16 C17 C18 C19 -3.6(7) . . . . ?
C22 C17 C18 C19 173.5(4) . . . . ?
C17 C18 C19 C20 -0.2(7) . . . . ?
C17 C18 C19 C23 -178.5(5) . . . . ?
C18 C19 C20 C21 2.0(7) . . . . ?
C23 C19 C20 C21 -179.7(5) . . . . ?
C19 C20 C21 C16 0.1(7) . . . . ?
C19 C20 C21 C24 -177.4(4) . . . . ?
C17 C16 C21 C20 -4.1(6) . . . . ?
C6 C16 C21 C20 -176.6(4) . . . . ?
C17 C16 C21 C24 173.4(4) . . . . ?
C6 C16 C21 C24 0.8(6) . . . . ?

_refine_diff_density_max         1.433
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.084

####################################################################### 
# 
# 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_ks1501_TerP_NEt2_2_Ag_Cl_2_cmp6b
_database_code_depnum_ccdc_archive 'CCDC 2014551'
loop_
_audit_author_name
_audit_author_address
'Christian Hering-Junghans'
;Leibniz Institute for Catalysis Rostock
Germany
;
_audit_update_record             
;
2020-07-07 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H90 Ag2 Cl2 N4 P2'
_chemical_formula_weight         1263.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================

# CRYSTAL DATA

_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'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+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                   16.419(3)
_cell_length_b                   15.663(3)
_cell_length_c                   24.142(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6209(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5498
_cell_measurement_theta_min      1.66
_cell_measurement_theta_max      28.94

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_F_000             2640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    0.810
_shelx_estimated_absorpt_T_min   0.702
_shelx_estimated_absorpt_T_max   0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_T_max  0.836
_exptl_absorpt_process_details   'LANA (Stoe & Cie, 2012)'
_exptl_absorpt_special_details   ?

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE-IPDS II'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            104968
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.687
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7490
_reflns_number_gt                5706
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms 
 were positioned geometrically and refined using a riding model, with C---H = 
 0.98 (methyl groups), 0.99Å (methylene groups), 1.00Å (methine groups) or 
 0.95 Å (aryl CH) and with Uiso(H) = 1.5 times Ueq(C) 
 (methyl groups) or with Uiso(H) = 1.2 times Ueq(C) 
 (methylene  groups, aryl CH, methine groups). Torsion angles of all methyl 
 groups were allowed to refine.
 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
 One of the mesityl groups was found to be disordered and was split into 
 two parts. The occupancy of each part was allowed to refine freely. The 
 geometry of the minor orientation was restrained to be equal using the
 SAME command. 
 The two ethyl on N2 were found to be disordered and were split into 
 two parts, respectively. The occupancy of each part was allowed to refine freely.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0547P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7490
_refine_ls_number_parameters     466
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.0771
_refine_ls_wR_factor_gt          0.0749
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_restrained_S_all      0.926
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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
C1 C 0.33400(11) 0.27668(10) 0.36711(7) 0.0328(3) Uani 1 1 d . . . . .
C2 C 0.30865(13) 0.22739(11) 0.41317(8) 0.0417(4) Uani 1 1 d . . . . .
C3 C 0.23499(14) 0.18398(12) 0.41269(9) 0.0505(5) Uani 1 1 d . . . . .
H3 H 0.2191 0.1517 0.4442 0.061 Uiso 1 1 calc R U . . .
C4 C 0.18484(14) 0.18698(12) 0.36741(10) 0.0531(5) Uani 1 1 d . . . . .
H4 H 0.1357 0.1551 0.3667 0.064 Uiso 1 1 calc R U . . .
C5 C 0.20679(12) 0.23678(12) 0.32321(9) 0.0458(4) Uani 1 1 d . . . . .
H5 H 0.1713 0.2399 0.2922 0.055 Uiso 1 1 calc R U . . .
C6 C 0.27967(11) 0.28319(10) 0.32219(8) 0.0352(4) Uani 1 1 d . . . . .
C7A C 0.3534(5) 0.2235(5) 0.4652(3) 0.0477(13) Uani 0.789(19) 1 d D . P A 1
C8A C 0.3466(5) 0.2898(5) 0.5029(3) 0.0485(11) Uani 0.789(19) 1 d D . P A 1
C9A C 0.3907(4) 0.2851(5) 0.5516(3) 0.0603(12) Uani 0.789(19) 1 d D . P A 1
H9A H 0.3884 0.3314 0.5770 0.072 Uiso 0.789(19) 1 calc R U P A 1
C10A C 0.4384(4) 0.2140(4) 0.5644(2) 0.0655(14) Uani 0.789(19) 1 d D . P A 1
C11A C 0.4392(5) 0.1468(4) 0.5289(3) 0.0703(15) Uani 0.789(19) 1 d D . P A 1
H11A H 0.4708 0.0979 0.5377 0.084 Uiso 0.789(19) 1 calc R U P A 1
C12A C 0.3947(6) 0.1480(5) 0.4801(3) 0.0619(18) Uani 0.789(19) 1 d D . P A 1
C13A C 0.2861(4) 0.3616(4) 0.4942(3) 0.0584(12) Uani 0.789(19) 1 d D . P A 1
H13A H 0.2306 0.3390 0.4967 0.088 Uiso 0.789(19) 1 calc R U P A 1
H13B H 0.2945 0.3869 0.4575 0.088 Uiso 0.789(19) 1 calc R U P A 1
H13C H 0.2942 0.4053 0.5228 0.088 Uiso 0.789(19) 1 calc R U P A 1
C14A C 0.4896(5) 0.2109(6) 0.6170(3) 0.091(2) Uani 0.789(19) 1 d D . P A 1
H14A H 0.4831 0.1551 0.6348 0.137 Uiso 0.789(19) 1 calc R U P A 1
H14B H 0.4717 0.2559 0.6424 0.137 Uiso 0.789(19) 1 calc R U P A 1
H14C H 0.5471 0.2197 0.6076 0.137 Uiso 0.789(19) 1 calc R U P A 1
C15A C 0.3907(7) 0.0683(4) 0.4452(3) 0.088(2) Uani 0.789(19) 1 d D . P A 1
H15A H 0.4453 0.0433 0.4421 0.132 Uiso 0.789(19) 1 calc R U P A 1
H15B H 0.3704 0.0827 0.4082 0.132 Uiso 0.789(19) 1 calc R U P A 1
H15C H 0.3539 0.0270 0.4626 0.132 Uiso 0.789(19) 1 calc R U P A 1
C7B C 0.3652(19) 0.2102(16) 0.4667(10) 0.045(5) Uani 0.211(19) 1 d D U P A 2
C8B C 0.409(2) 0.1364(19) 0.4719(12) 0.059(7) Uani 0.211(19) 1 d D U P A 2
C9B C 0.453(2) 0.124(2) 0.5215(11) 0.089(8) Uani 0.211(19) 1 d D U P A 2
H9B H 0.4770 0.0699 0.5290 0.107 Uiso 0.211(19) 1 calc R U P A 2
C10B C 0.462(2) 0.191(2) 0.5593(10) 0.095(8) Uani 0.211(19) 1 d D U P A 2
C11B C 0.417(2) 0.262(2) 0.5546(9) 0.077(7) Uani 0.211(19) 1 d D U P A 2
H11B H 0.4207 0.3047 0.5824 0.092 Uiso 0.211(19) 1 calc R U P A 2
C12B C 0.366(2) 0.2733(18) 0.5095(10) 0.058(6) Uani 0.211(19) 1 d D U P A 2
C13B C 0.402(2) 0.0590(17) 0.4346(15) 0.105(11) Uani 0.211(19) 1 d D U P A 2
H13D H 0.4402 0.0148 0.4474 0.158 Uiso 0.211(19) 1 calc R U P A 2
H13E H 0.3466 0.0367 0.4358 0.158 Uiso 0.211(19) 1 calc R U P A 2
H13F H 0.4160 0.0752 0.3966 0.158 Uiso 0.211(19) 1 calc R U P A 2
C14B C 0.514(3) 0.170(3) 0.6107(10) 0.121(12) Uani 0.211(19) 1 d D U P A 2
H14D H 0.5416 0.1147 0.6054 0.182 Uiso 0.211(19) 1 calc R U P A 2
H14E H 0.5552 0.2146 0.6160 0.182 Uiso 0.211(19) 1 calc R U P A 2
H14F H 0.4792 0.1667 0.6436 0.182 Uiso 0.211(19) 1 calc R U P A 2
C15B C 0.315(2) 0.3499(14) 0.5037(11) 0.070(6) Uani 0.211(19) 1 d D U P A 2
H15D H 0.2836 0.3461 0.4693 0.105 Uiso 0.211(19) 1 calc R U P A 2
H15E H 0.2778 0.3539 0.5352 0.105 Uiso 0.211(19) 1 calc R U P A 2
H15F H 0.3498 0.4008 0.5026 0.105 Uiso 0.211(19) 1 calc R U P A 2
C16 C 0.28730(11) 0.33923(10) 0.27246(8) 0.0341(4) Uani 1 1 d . . . . .
C17 C 0.26713(11) 0.42634(10) 0.27676(8) 0.0360(4) Uani 1 1 d . . . . .
C18 C 0.26587(12) 0.47577(12) 0.22909(9) 0.0447(4) Uani 1 1 d . . . . .
H18 H 0.2544 0.5350 0.2323 0.054 Uiso 1 1 calc R U . . .
C19 C 0.28062(14) 0.44229(13) 0.17748(9) 0.0487(5) Uani 1 1 d . . . . .
C20 C 0.29749(14) 0.35559(13) 0.17378(8) 0.0479(5) Uani 1 1 d . . . . .
H20 H 0.3069 0.3310 0.1384 0.057 Uiso 1 1 calc R U . . .
C21 C 0.30102(12) 0.30373(11) 0.22042(8) 0.0408(4) Uani 1 1 d . . . . .
C22 C 0.24149(12) 0.46449(11) 0.33086(8) 0.0428(4) Uani 1 1 d . . . . .
H22A H 0.2353 0.5264 0.3266 0.064 Uiso 1 1 calc R U . . .
H22B H 0.2830 0.4525 0.3590 0.064 Uiso 1 1 calc R U . . .
H22C H 0.1894 0.4395 0.3424 0.064 Uiso 1 1 calc R U . . .
C23 C 0.27708(19) 0.49652(17) 0.12582(11) 0.0719(7) Uani 1 1 d . . . . .
H23A H 0.2666 0.5561 0.1361 0.108 Uiso 1 1 calc R U . . .
H23B H 0.2332 0.4760 0.1017 0.108 Uiso 1 1 calc R U . . .
H23C H 0.3291 0.4927 0.1061 0.108 Uiso 1 1 calc R U . . .
C24 C 0.31903(17) 0.20977(12) 0.21289(10) 0.0578(6) Uani 1 1 d . . . . .
H24A H 0.2876 0.1766 0.2398 0.087 Uiso 1 1 calc R U . . .
H24B H 0.3773 0.1995 0.2187 0.087 Uiso 1 1 calc R U . . .
H24C H 0.3039 0.1923 0.1753 0.087 Uiso 1 1 calc R U . . .
C25 C 0.47193(13) 0.37486(17) 0.26655(9) 0.0526(5) Uani 1 1 d . . . . .
H25A H 0.4369 0.4071 0.2406 0.063 Uiso 1 1 calc R U . . .
H25B H 0.4594 0.3135 0.2618 0.063 Uiso 1 1 calc R U . . .
C26 C 0.56000(15) 0.38961(19) 0.25073(11) 0.0651(6) Uani 1 1 d . . . . .
H26A H 0.5694 0.4508 0.2454 0.098 Uiso 1 1 calc R U . . .
H26B H 0.5721 0.3591 0.2163 0.098 Uiso 1 1 calc R U . . .
H26C H 0.5955 0.3684 0.2803 0.098 Uiso 1 1 calc R U . . .
C27 C 0.44826(13) 0.49176(12) 0.33442(9) 0.0466(5) Uani 1 1 d . . . . .
H27A H 0.4111 0.5012 0.3661 0.056 Uiso 1 1 calc R U . . .
H27B H 0.4243 0.5210 0.3019 0.056 Uiso 1 1 calc R U . . .
C28 C 0.52968(16) 0.53383(18) 0.34762(13) 0.0718(7) Uani 1 1 d . . . . .
H28A H 0.5570 0.5019 0.3771 0.108 Uiso 1 1 calc R U . . .
H28B H 0.5204 0.5927 0.3598 0.108 Uiso 1 1 calc R U . . .
H28C H 0.5639 0.5340 0.3144 0.108 Uiso 1 1 calc R U . . .
C29A C 0.4846(3) 0.1705(3) 0.3377(3) 0.0511(10) Uani 0.767(15) 1 d . . P B 1
H29A H 0.4292 0.1720 0.3216 0.061 Uiso 0.767(15) 1 calc R U P B 1
H29B H 0.4868 0.1225 0.3643 0.061 Uiso 0.767(15) 1 calc R U P B 1
C30A C 0.5464(3) 0.1546(4) 0.2915(3) 0.0791(18) Uani 0.767(15) 1 d . . P B 1
H30A H 0.5448 0.2020 0.2650 0.119 Uiso 0.767(15) 1 calc R U P B 1
H30B H 0.5329 0.1013 0.2723 0.119 Uiso 0.767(15) 1 calc R U P B 1
H30C H 0.6012 0.1502 0.3074 0.119 Uiso 0.767(15) 1 calc R U P B 1
C29B C 0.4983(10) 0.1901(14) 0.3131(10) 0.063(5) Uani 0.233(15) 1 d . . P B 2
H29C H 0.4416 0.1720 0.3054 0.076 Uiso 0.233(15) 1 calc R U P B 2
H29D H 0.5175 0.2238 0.2809 0.076 Uiso 0.233(15) 1 calc R U P B 2
C30B C 0.5501(11) 0.1134(15) 0.3191(11) 0.087(6) Uani 0.233(15) 1 d . . P B 2
H30D H 0.5588 0.1015 0.3585 0.130 Uiso 0.233(15) 1 calc R U P B 2
H30E H 0.6027 0.1234 0.3011 0.130 Uiso 0.233(15) 1 calc R U P B 2
H30F H 0.5232 0.0644 0.3016 0.130 Uiso 0.233(15) 1 calc R U P B 2
C31A C 0.5875(3) 0.2759(3) 0.3792(2) 0.0574(16) Uani 0.538(8) 1 d . . P B 1
H31A H 0.6235 0.2600 0.3480 0.069 Uiso 0.538(8) 1 calc R U P B 1
H31B H 0.5910 0.3384 0.3849 0.069 Uiso 0.538(8) 1 calc R U P B 1
C32A C 0.6123(4) 0.2295(4) 0.4308(3) 0.082(2) Uani 0.538(8) 1 d . . P B 1
H32A H 0.5728 0.2412 0.4603 0.122 Uiso 0.538(8) 1 calc R U P B 1
H32B H 0.6664 0.2489 0.4424 0.122 Uiso 0.538(8) 1 calc R U P B 1
H32C H 0.6139 0.1680 0.4234 0.122 Uiso 0.538(8) 1 calc R U P B 1
C31B C 0.5609(3) 0.2320(3) 0.4142(2) 0.0474(16) Uani 0.462(8) 1 d . . P B 2
H31C H 0.5397 0.2536 0.4499 0.057 Uiso 0.462(8) 1 calc R U P B 2
H31D H 0.5714 0.1700 0.4178 0.057 Uiso 0.462(8) 1 calc R U P B 2
C32B C 0.6377(4) 0.2785(4) 0.3983(3) 0.0605(18) Uani 0.462(8) 1 d . . P B 2
H32D H 0.6595 0.2542 0.3640 0.091 Uiso 0.462(8) 1 calc R U P B 2
H32E H 0.6780 0.2724 0.4280 0.091 Uiso 0.462(8) 1 calc R U P B 2
H32F H 0.6255 0.3391 0.3927 0.091 Uiso 0.462(8) 1 calc R U P B 2
N1 N 0.45092(9) 0.39949(10) 0.32267(7) 0.0390(3) Uani 1 1 d . . . . .
N2 N 0.49917(12) 0.24927(12) 0.36701(8) 0.0579(5) Uani 1 1 d . . . . .
P002 P 0.43459(3) 0.33085(3) 0.37443(2) 0.03244(10) Uani 1 1 d . . . . .
Cl1 Cl 0.59137(3) 0.44033(3) 0.51265(3) 0.05694(15) Uani 1 1 d . . . . .
Ag1 Ag 0.46616(2) 0.41175(2) 0.45627(2) 0.04160(6) Uani 1 1 d . . . . .


#==============================================================================

# MOLECULAR GEOMETRY

_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
C1 C6 1.408(2) . ?
C1 C2 1.416(3) . ?
C1 P002 1.8652(18) . ?
C2 C3 1.388(3) . ?
C2 C7A 1.457(7) . ?
C2 C7B 1.61(2) . ?
C3 C4 1.369(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.370(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.400(3) . ?
C5 H5 0.9500 . ?
C6 C16 1.493(2) . ?
C7A C8A 1.385(7) . ?
C7A C12A 1.409(7) . ?
C8A C9A 1.383(6) . ?
C8A C13A 1.515(6) . ?
C9A C10A 1.397(7) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.356(7) . ?
C10A C14A 1.525(6) . ?
C11A C12A 1.386(7) . ?
C11A H11A 0.9500 . ?
C12A C15A 1.509(7) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C7B C8B 1.366(18) . ?
C7B C12B 1.430(17) . ?
C8B C9B 1.414(17) . ?
C8B C13B 1.514(17) . ?
C9B C10B 1.394(18) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.341(18) . ?
C10B C14B 1.545(15) . ?
C11B C12B 1.385(17) . ?
C11B H11B 0.9500 . ?
C12B C15B 1.472(17) . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16 C21 1.392(3) . ?
C16 C17 1.408(2) . ?
C17 C18 1.387(3) . ?
C17 C22 1.497(3) . ?
C18 C19 1.373(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(3) . ?
C19 C23 1.510(3) . ?
C20 C21 1.390(3) . ?
C20 H20 0.9500 . ?
C21 C24 1.512(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 N1 1.450(2) . ?
C25 C26 1.513(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 N1 1.473(2) . ?
C27 C28 1.524(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29A N2 1.441(4) . ?
C29A C30A 1.529(8) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C29B C30B 1.48(3) . ?
C29B N2 1.599(15) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31A C32A 1.498(9) . ?
C31A N2 1.537(5) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C31B C32B 1.505(9) . ?
C31B N2 1.549(6) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
N1 P002 1.6701(17) . ?
N2 P002 1.6700(17) . ?
P002 Ag1 2.4038(6) . ?
Cl1 Ag1 2.5060(6) . ?
Cl1 Ag1 2.6120(6) 5_666 ?
Ag1 Cl1 2.6121(7) 5_666 ?

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
C6 C1 C2 117.27(16) . . ?
C6 C1 P002 126.95(13) . . ?
C2 C1 P002 115.70(14) . . ?
C3 C2 C1 121.12(19) . . ?
C3 C2 C7A 115.2(4) . . ?
C1 C2 C7A 123.5(4) . . ?
C3 C2 C7B 115.3(12) . . ?
C1 C2 C7B 123.4(12) . . ?
C4 C3 C2 120.92(19) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 118.89(19) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C6 122.3(2) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 119.35(17) . . ?
C5 C6 C16 113.03(16) . . ?
C1 C6 C16 127.52(15) . . ?
C8A C7A C12A 120.0(5) . . ?
C8A C7A C2 119.6(5) . . ?
C12A C7A C2 119.9(5) . . ?
C9A C8A C7A 118.5(5) . . ?
C9A C8A C13A 119.9(5) . . ?
C7A C8A C13A 121.3(5) . . ?
C8A C9A C10A 121.5(5) . . ?
C8A C9A H9A 119.3 . . ?
C10A C9A H9A 119.3 . . ?
C11A C10A C9A 119.1(4) . . ?
C11A C10A C14A 119.7(5) . . ?
C9A C10A C14A 121.2(5) . . ?
C10A C11A C12A 121.3(5) . . ?
C10A C11A H11A 119.3 . . ?
C12A C11A H11A 119.3 . . ?
C11A C12A C7A 118.8(5) . . ?
C11A C12A C15A 119.1(5) . . ?
C7A C12A C15A 122.0(5) . . ?
C8A C13A H13A 109.5 . . ?
C8A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C8A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C10A C14A H14A 109.5 . . ?
C10A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C10A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C12A C15A H15A 109.5 . . ?
C12A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C12A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C8B C7B C12B 120.8(15) . . ?
C8B C7B C2 121.1(13) . . ?
C12B C7B C2 118.1(15) . . ?
C7B C8B C9B 117.7(16) . . ?
C7B C8B C13B 125.9(17) . . ?
C9B C8B C13B 115.4(19) . . ?
C10B C9B C8B 120.3(17) . . ?
C10B C9B H9B 119.9 . . ?
C8B C9B H9B 119.9 . . ?
C11B C10B C9B 120.8(15) . . ?
C11B C10B C14B 123.2(17) . . ?
C9B C10B C14B 115.2(17) . . ?
C10B C11B C12B 120.3(16) . . ?
C10B C11B H11B 119.8 . . ?
C12B C11B H11B 119.8 . . ?
C11B C12B C7B 119.0(15) . . ?
C11B C12B C15B 121.8(16) . . ?
C7B C12B C15B 119.1(15) . . ?
C8B C13B H13D 109.5 . . ?
C8B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C8B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C10B C14B H14D 109.5 . . ?
C10B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C10B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C12B C15B H15D 109.5 . . ?
C12B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C12B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C21 C16 C17 119.46(17) . . ?
C21 C16 C6 120.30(15) . . ?
C17 C16 C6 119.39(16) . . ?
C18 C17 C16 118.89(17) . . ?
C18 C17 C22 119.80(16) . . ?
C16 C17 C22 121.16(16) . . ?
C19 C18 C17 122.48(17) . . ?
C19 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C18 C19 C20 117.83(18) . . ?
C18 C19 C23 121.9(2) . . ?
C20 C19 C23 120.3(2) . . ?
C19 C20 C21 121.85(19) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C16 119.40(17) . . ?
C20 C21 C24 118.66(18) . . ?
C16 C21 C24 121.93(18) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 C26 114.98(18) . . ?
N1 C25 H25A 108.5 . . ?
C26 C25 H25A 108.5 . . ?
N1 C25 H25B 108.5 . . ?
C26 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 C27 C28 116.0(2) . . ?
N1 C27 H27A 108.3 . . ?
C28 C27 H27A 108.3 . . ?
N1 C27 H27B 108.3 . . ?
C28 C27 H27B 108.3 . . ?
H27A C27 H27B 107.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 C29A C30A 112.8(4) . . ?
N2 C29A H29A 109.0 . . ?
C30A C29A H29A 109.0 . . ?
N2 C29A H29B 109.0 . . ?
C30A C29A H29B 109.0 . . ?
H29A C29A H29B 107.8 . . ?
C29A C30A H30A 109.5 . . ?
C29A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C29A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C30B C29B N2 112.7(18) . . ?
C30B C29B H29C 109.1 . . ?
N2 C29B H29C 109.1 . . ?
C30B C29B H29D 109.1 . . ?
N2 C29B H29D 109.1 . . ?
H29C C29B H29D 107.8 . . ?
C29B C30B H30D 109.5 . . ?
C29B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C29B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C32A C31A N2 106.5(5) . . ?
C32A C31A H31A 110.4 . . ?
N2 C31A H31A 110.4 . . ?
C32A C31A H31B 110.4 . . ?
N2 C31A H31B 110.4 . . ?
H31A C31A H31B 108.6 . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C32B C31B N2 106.0(4) . . ?
C32B C31B H31C 110.5 . . ?
N2 C31B H31C 110.5 . . ?
C32B C31B H31D 110.5 . . ?
N2 C31B H31D 110.5 . . ?
H31C C31B H31D 108.7 . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C25 N1 C27 116.60(17) . . ?
C25 N1 P002 124.47(15) . . ?
C27 N1 P002 118.86(13) . . ?
C29A N2 C31A 118.8(3) . . ?
C31B N2 C29B 120.2(7) . . ?
C29A N2 P002 127.0(2) . . ?
C31A N2 P002 111.77(19) . . ?
C31B N2 P002 118.1(2) . . ?
C29B N2 P002 121.7(7) . . ?
N2 P002 N1 108.08(10) . . ?
N2 P002 C1 101.77(9) . . ?
N1 P002 C1 111.35(8) . . ?
N2 P002 Ag1 110.77(7) . . ?
N1 P002 Ag1 103.95(6) . . ?
C1 P002 Ag1 120.57(6) . . ?
Ag1 Cl1 Ag1 91.017(18) . 5_666 ?
P002 Ag1 Cl1 135.850(19) . . ?
P002 Ag1 Cl1 128.730(18) . 5_666 ?
Cl1 Ag1 Cl1 88.982(18) . 5_666 ?

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
C6 C1 C2 C3 3.1(3) . . . . ?
P002 C1 C2 C3 -179.93(15) . . . . ?
C6 C1 C2 C7A -172.0(4) . . . . ?
P002 C1 C2 C7A 4.9(4) . . . . ?
C6 C1 C2 C7B 177.2(11) . . . . ?
P002 C1 C2 C7B -5.8(11) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C7A C2 C3 C4 176.0(3) . . . . ?
C7B C2 C3 C4 -174.1(10) . . . . ?
C2 C3 C4 C5 -2.9(3) . . . . ?
C3 C4 C5 C6 1.5(3) . . . . ?
C4 C5 C6 C1 2.2(3) . . . . ?
C4 C5 C6 C16 -174.54(19) . . . . ?
C2 C1 C6 C5 -4.4(2) . . . . ?
P002 C1 C6 C5 179.06(14) . . . . ?
C2 C1 C6 C16 171.82(16) . . . . ?
P002 C1 C6 C16 -4.7(3) . . . . ?
C3 C2 C7A C8A -96.7(8) . . . . ?
C1 C2 C7A C8A 78.7(9) . . . . ?
C3 C2 C7A C12A 75.1(9) . . . . ?
C1 C2 C7A C12A -109.5(8) . . . . ?
C12A C7A C8A C9A 9.1(13) . . . . ?
C2 C7A C8A C9A -179.0(7) . . . . ?
C12A C7A C8A C13A -164.7(9) . . . . ?
C2 C7A C8A C13A 7.2(13) . . . . ?
C7A C8A C9A C10A -2.8(12) . . . . ?
C13A C8A C9A C10A 171.1(7) . . . . ?
C8A C9A C10A C11A -2.3(10) . . . . ?
C8A C9A C10A C14A 177.4(8) . . . . ?
C9A C10A C11A C12A 1.1(11) . . . . ?
C14A C10A C11A C12A -178.6(8) . . . . ?
C10A C11A C12A C7A 5.2(13) . . . . ?
C10A C11A C12A C15A -173.7(8) . . . . ?
C8A C7A C12A C11A -10.3(14) . . . . ?
C2 C7A C12A C11A 177.8(8) . . . . ?
C8A C7A C12A C15A 168.4(10) . . . . ?
C2 C7A C12A C15A -3.4(14) . . . . ?
C3 C2 C7B C8B 77(3) . . . . ?
C1 C2 C7B C8B -98(3) . . . . ?
C3 C2 C7B C12B -101(3) . . . . ?
C1 C2 C7B C12B 84(3) . . . . ?
C12B C7B C8B C9B 1(5) . . . . ?
C2 C7B C8B C9B -176(3) . . . . ?
C12B C7B C8B C13B 169(4) . . . . ?
C2 C7B C8B C13B -9(6) . . . . ?
C7B C8B C9B C10B -10(5) . . . . ?
C13B C8B C9B C10B -179(3) . . . . ?
C8B C9B C10B C11B 12(5) . . . . ?
C8B C9B C10B C14B -178(3) . . . . ?
C9B C10B C11B C12B -5(5) . . . . ?
C14B C10B C11B C12B -174(3) . . . . ?
C10B C11B C12B C7B -3(5) . . . . ?
C10B C11B C12B C15B 179(3) . . . . ?
C8B C7B C12B C11B 5(5) . . . . ?
C2 C7B C12B C11B -177(3) . . . . ?
C8B C7B C12B C15B -177(3) . . . . ?
C2 C7B C12B C15B 1(4) . . . . ?
C5 C6 C16 C21 -71.6(2) . . . . ?
C1 C6 C16 C21 112.0(2) . . . . ?
C5 C6 C16 C17 97.8(2) . . . . ?
C1 C6 C16 C17 -78.6(2) . . . . ?
C21 C16 C17 C18 -3.5(3) . . . . ?
C6 C16 C17 C18 -173.05(17) . . . . ?
C21 C16 C17 C22 172.06(17) . . . . ?
C6 C16 C17 C22 2.6(3) . . . . ?
C16 C17 C18 C19 2.5(3) . . . . ?
C22 C17 C18 C19 -173.19(19) . . . . ?
C17 C18 C19 C20 -0.2(3) . . . . ?
C17 C18 C19 C23 178.5(2) . . . . ?
C18 C19 C20 C21 -1.1(3) . . . . ?
C23 C19 C20 C21 -179.8(2) . . . . ?
C19 C20 C21 C16 0.0(3) . . . . ?
C19 C20 C21 C24 179.5(2) . . . . ?
C17 C16 C21 C20 2.3(3) . . . . ?
C6 C16 C21 C20 171.75(18) . . . . ?
C17 C16 C21 C24 -177.11(19) . . . . ?
C6 C16 C21 C24 -7.7(3) . . . . ?
C26 C25 N1 C27 71.2(3) . . . . ?
C26 C25 N1 P002 -105.6(2) . . . . ?
C28 C27 N1 C25 -83.2(2) . . . . ?
C28 C27 N1 P002 93.7(2) . . . . ?
C30A C29A N2 C31A -38.9(7) . . . . ?
C30A C29A N2 P002 122.1(4) . . . . ?
C32A C31A N2 C29A -83.2(5) . . . . ?
C32A C31A N2 P002 113.1(3) . . . . ?
C32B C31B N2 C29B 86.0(12) . . . . ?
C32B C31B N2 P002 -94.0(4) . . . . ?
C30B C29B N2 C31B 10(3) . . . . ?
C30B C29B N2 P002 -170.1(18) . . . . ?
C29A N2 P002 N1 -91.8(4) . . . . ?
C31A N2 P002 N1 70.3(3) . . . . ?
C31B N2 P002 N1 119.4(3) . . . . ?
C29B N2 P002 N1 -60.6(12) . . . . ?
C29A N2 P002 C1 25.6(4) . . . . ?
C31A N2 P002 C1 -172.4(3) . . . . ?
C31B N2 P002 C1 -123.3(3) . . . . ?
C29B N2 P002 C1 56.8(12) . . . . ?
C29A N2 P002 Ag1 155.0(4) . . . . ?
C31A N2 P002 Ag1 -43.0(3) . . . . ?
C31B N2 P002 Ag1 6.1(3) . . . . ?
C29B N2 P002 Ag1 -173.8(12) . . . . ?
C25 N1 P002 N2 36.46(18) . . . . ?
C27 N1 P002 N2 -140.25(15) . . . . ?
C25 N1 P002 C1 -74.52(17) . . . . ?
C27 N1 P002 C1 108.77(15) . . . . ?
C25 N1 P002 Ag1 154.20(14) . . . . ?
C27 N1 P002 Ag1 -22.51(15) . . . . ?
C6 C1 P002 N2 -108.82(16) . . . . ?
C2 C1 P002 N2 74.56(15) . . . . ?
C6 C1 P002 N1 6.13(17) . . . . ?
C2 C1 P002 N1 -170.49(13) . . . . ?
C6 C1 P002 Ag1 128.23(14) . . . . ?
C2 C1 P002 Ag1 -48.38(15) . . . . ?

_refine_diff_density_max         0.697
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_ax1665_TerP_NEt2_2_Au_OTf_cmp3b
_database_code_depnum_ccdc_archive 'CCDC 2014547'
loop_
_audit_author_name
_audit_author_address
'Christian Hering-Junghans'
;Leibniz Institute for Catalysis Rostock
Germany
;
_audit_update_record             
;
2020-07-07 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H45 Au F3 N2 O3 P S'
_chemical_formula_sum            'C33 H45 Au F3 N2 O3 P S'
_chemical_formula_weight         834.70

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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'

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   36.4006(15)
_cell_length_b                   12.4031(5)
_cell_length_c                   16.3034(6)
_cell_angle_alpha                90
_cell_angle_beta                 113.2050(10)
_cell_angle_gamma                90
_cell_volume                     6765.2(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9943
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      30.60

#==============================================================================

# EXPERIMENTAL DATA

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_F_000             3344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.419
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.174
_exptl_absorpt_coefficient_mu    4.510
_shelx_estimated_absorpt_T_min   0.254
_shelx_estimated_absorpt_T_max   0.507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_T_max  0.51
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            72729
_diffrn_reflns_av_unetI/netI     0.0142
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.751
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9877
_reflns_number_gt                9016
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms 
 were positioned geometrically and refined using a riding model, with C---H = 
 0.98 (methyl groups), 0.99Å (methylene groups), 1.00Å (methine groups) or 
 0.95 Å (aryl CH) and with Uiso(H) = 1.5 times Ueq(C) 
 (methyl groups) or with Uiso(H) = 1.2 times Ueq(C) 
 (methylene  groups, aryl CH, methine groups). Torsion angles of all methyl 
 groups were allowed to refine. The CF3 group was found to be disordered and 
 was split in two parts. The occupancy of each part was allowed to refine freely.
 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0188P)²+7.1019P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9877
_refine_ls_number_parameters     438
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0188
_refine_ls_R_factor_gt           0.0159
_refine_ls_wR_factor_ref         0.0391
_refine_ls_wR_factor_gt          0.0382
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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 0.38898(2) 0.95759(2) 0.55807(2) 0.01753(2) Uani 1 1 d . . . . .
S1 S 0.41376(2) 0.71471(3) 0.54132(3) 0.02797(9) Uani 1 1 d . . . . .
P1 P 0.37407(2) 1.13042(3) 0.52781(2) 0.01468(7) Uani 1 1 d . . . . .
N1 N 0.41513(4) 1.19024(10) 0.53066(8) 0.0177(2) Uani 1 1 d . . . . .
N2 N 0.35967(4) 1.18706(10) 0.60240(8) 0.0184(2) Uani 1 1 d . . . . .
O1 O 0.40740(4) 0.79932(9) 0.59841(8) 0.0266(2) Uani 1 1 d . . . . .
O2 O 0.39592(5) 0.73759(13) 0.44820(10) 0.0471(4) Uani 1 1 d . . . . .
O3 O 0.40849(6) 0.60977(11) 0.56940(12) 0.0544(4) Uani 1 1 d . . . . .
C1 C 0.32862(4) 1.15075(11) 0.42361(9) 0.0153(3) Uani 1 1 d . . . . .
C2 C 0.29584(4) 1.08156(12) 0.41221(10) 0.0185(3) Uani 1 1 d . . . . .
C3 C 0.25870(5) 1.10138(14) 0.34388(11) 0.0257(3) Uani 1 1 d . . . . .
H3 H 0.2373 1.0566 0.3376 0.031 Uiso 1 1 calc R U . . .
C4 C 0.25309(5) 1.18626(15) 0.28534(12) 0.0281(3) Uani 1 1 d . . . . .
H4 H 0.2279 1.2009 0.2420 0.034 Uiso 1 1 calc R U . . .
C5 C 0.28535(5) 1.24879(13) 0.29204(11) 0.0239(3) Uani 1 1 d . . . . .
H5 H 0.2818 1.3038 0.2508 0.029 Uiso 1 1 calc R U . . .
C6 C 0.32340(4) 1.23234(12) 0.35890(10) 0.0182(3) Uani 1 1 d . . . . .
C7 C 0.29848(4) 0.97754(12) 0.46138(10) 0.0178(3) Uani 1 1 d . . . . .
C8 C 0.30912(4) 0.88474(13) 0.42592(10) 0.0195(3) Uani 1 1 d . . . . .
C9 C 0.31032(5) 0.78556(13) 0.46658(10) 0.0209(3) Uani 1 1 d . . . . .
H9 H 0.3170 0.7243 0.4425 0.025 Uiso 1 1 calc R U . . .
C10 C 0.30182(5) 0.77537(13) 0.54216(10) 0.0220(3) Uani 1 1 d . . . . .
C11 C 0.28935(5) 0.86665(13) 0.57329(10) 0.0218(3) Uani 1 1 d . . . . .
H11 H 0.2826 0.8606 0.6224 0.026 Uiso 1 1 calc R U . . .
C12 C 0.28670(4) 0.96721(12) 0.53300(10) 0.0197(3) Uani 1 1 d . . . . .
C13 C 0.31930(5) 0.89123(14) 0.34498(11) 0.0257(3) Uani 1 1 d . . . . .
H13A H 0.3288 0.8224 0.3348 0.039 Uiso 1 1 calc R U . . .
H13B H 0.3397 0.9445 0.3547 0.039 Uiso 1 1 calc R U . . .
H13C H 0.2959 0.9110 0.2939 0.039 Uiso 1 1 calc R U . . .
C14 C 0.26932(5) 1.05996(14) 0.56514(13) 0.0287(4) Uani 1 1 d . . . . .
H14A H 0.2419 1.0447 0.5541 0.043 Uiso 1 1 calc R U . . .
H14B H 0.2707 1.1243 0.5338 0.043 Uiso 1 1 calc R U . . .
H14C H 0.2842 1.0700 0.6280 0.043 Uiso 1 1 calc R U . . .
C15 C 0.30619(6) 0.66816(14) 0.58835(12) 0.0292(4) Uani 1 1 d . . . . .
H15A H 0.3098 0.6125 0.5512 0.044 Uiso 1 1 calc R U . . .
H15B H 0.2826 0.6535 0.5991 0.044 Uiso 1 1 calc R U . . .
H15C H 0.3290 0.6701 0.6441 0.044 Uiso 1 1 calc R U . . .
C16 C 0.35576(4) 1.30097(12) 0.35092(9) 0.0178(3) Uani 1 1 d . . . . .
C17 C 0.38238(5) 1.25442(12) 0.31764(10) 0.0192(3) Uani 1 1 d . . . . .
C18 C 0.41072(5) 1.31879(14) 0.30432(11) 0.0237(3) Uani 1 1 d . . . . .
H18 H 0.4283 1.2876 0.2826 0.028 Uiso 1 1 calc R U . . .
C19 C 0.41350(5) 1.42867(14) 0.32267(11) 0.0250(3) Uani 1 1 d . . . . .
C20 C 0.38615(5) 1.47394(13) 0.35202(11) 0.0243(3) Uani 1 1 d . . . . .
H20 H 0.3873 1.5476 0.3633 0.029 Uiso 1 1 calc R U . . .
C21 C 0.35694(5) 1.41253(12) 0.36521(10) 0.0207(3) Uani 1 1 d . . . . .
C22 C 0.37927(5) 1.13735(13) 0.29068(11) 0.0253(3) Uani 1 1 d . . . . .
H22A H 0.3540 1.1248 0.2422 0.038 Uiso 1 1 calc R U . . .
H22B H 0.3813 1.0930 0.3406 0.038 Uiso 1 1 calc R U . . .
H22C H 0.4005 1.1198 0.2721 0.038 Uiso 1 1 calc R U . . .
C23 C 0.44577(6) 1.49562(17) 0.31158(15) 0.0380(4) Uani 1 1 d . . . . .
H23A H 0.4390 1.5706 0.3102 0.057 Uiso 1 1 calc R U . . .
H23B H 0.4481 1.4764 0.2568 0.057 Uiso 1 1 calc R U . . .
H23C H 0.4708 1.4825 0.3607 0.057 Uiso 1 1 calc R U . . .
C24 C 0.32832(6) 1.46985(13) 0.39687(13) 0.0285(4) Uani 1 1 d . . . . .
H24A H 0.3429 1.5012 0.4544 0.043 Uiso 1 1 calc R U . . .
H24B H 0.3092 1.4192 0.4011 0.043 Uiso 1 1 calc R U . . .
H24C H 0.3146 1.5256 0.3552 0.043 Uiso 1 1 calc R U . . .
C25 C 0.44586(5) 1.12841(15) 0.51265(12) 0.0261(3) Uani 1 1 d . . . . .
H25A H 0.4565 1.1735 0.4786 0.031 Uiso 1 1 calc R U . . .
H25B H 0.4332 1.0667 0.4759 0.031 Uiso 1 1 calc R U . . .
C26 C 0.48035(6) 1.08871(18) 0.59564(15) 0.0416(5) Uani 1 1 d . . . . .
H26A H 0.4940 1.1493 0.6312 0.062 Uiso 1 1 calc R U . . .
H26B H 0.4986 1.0482 0.5784 0.062 Uiso 1 1 calc R U . . .
H26C H 0.4702 1.0435 0.6297 0.062 Uiso 1 1 calc R U . . .
C27 C 0.42209(5) 1.30679(13) 0.54192(11) 0.0236(3) Uani 1 1 d . . . . .
H27A H 0.3982 1.3407 0.5425 0.028 Uiso 1 1 calc R U . . .
H27B H 0.4262 1.3343 0.4905 0.028 Uiso 1 1 calc R U . . .
C28 C 0.45728(6) 1.34047(16) 0.62546(13) 0.0345(4) Uani 1 1 d . . . . .
H28A H 0.4549 1.3081 0.6767 0.052 Uiso 1 1 calc R U . . .
H28B H 0.4575 1.4175 0.6311 0.052 Uiso 1 1 calc R U . . .
H28C H 0.4817 1.3172 0.6215 0.052 Uiso 1 1 calc R U . . .
C29 C 0.33480(5) 1.28451(13) 0.58615(11) 0.0237(3) Uani 1 1 d . . . . .
H29A H 0.3095 1.2654 0.5890 0.028 Uiso 1 1 calc R U . . .
H29B H 0.3292 1.3100 0.5262 0.028 Uiso 1 1 calc R U . . .
C30 C 0.35333(6) 1.37606(15) 0.65114(13) 0.0349(4) Uani 1 1 d . . . . .
H30A H 0.3595 1.3515 0.7110 0.052 Uiso 1 1 calc R U . . .
H30B H 0.3348 1.4350 0.6379 0.052 Uiso 1 1 calc R U . . .
H30C H 0.3774 1.3996 0.6457 0.052 Uiso 1 1 calc R U . . .
C31 C 0.36981(5) 1.13540(14) 0.69019(10) 0.0238(3) Uani 1 1 d . . . . .
H31A H 0.3647 1.0587 0.6810 0.029 Uiso 1 1 calc R U . . .
H31B H 0.3521 1.1636 0.7165 0.029 Uiso 1 1 calc R U . . .
C32 C 0.41255(6) 1.15110(18) 0.75608(12) 0.0368(4) Uani 1 1 d . . . . .
H32A H 0.4304 1.1183 0.7331 0.055 Uiso 1 1 calc R U . . .
H32B H 0.4161 1.1182 0.8120 0.055 Uiso 1 1 calc R U . . .
H32C H 0.4183 1.2268 0.7649 0.055 Uiso 1 1 calc R U . . .
C33A C 0.4662(5) 0.7180(15) 0.5744(12) 0.045(2) Uani 0.60(3) 1 d . . P A 1
F1A F 0.4860(3) 0.6957(11) 0.6616(7) 0.070(2) Uani 0.60(3) 1 d . . P A 1
F2A F 0.4777(4) 0.6472(15) 0.5261(9) 0.073(3) Uani 0.60(3) 1 d . . P A 1
F3A F 0.4788(3) 0.8144(12) 0.5607(11) 0.091(3) Uani 0.60(3) 1 d . . P A 1
C33B C 0.4677(8) 0.7418(18) 0.5606(18) 0.045(2) Uani 0.40(3) 1 d . . P A 2
F1B F 0.4889(4) 0.733(2) 0.6432(14) 0.085(5) Uani 0.40(3) 1 d . . P A 2
F2B F 0.4800(6) 0.6683(17) 0.5206(15) 0.067(3) Uani 0.40(3) 1 d . . P A 2
F3B F 0.4704(6) 0.8382(11) 0.5321(15) 0.075(3) Uani 0.40(3) 1 d . . P A 2


#==============================================================================

# MOLECULAR GEOMETRY

_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 O1 2.0948(11) . ?
Au1 P1 2.2187(4) . ?
S1 O3 1.4176(15) . ?
S1 O2 1.4248(15) . ?
S1 O1 1.4802(12) . ?
S1 C33A 1.769(17) . ?
S1 C33B 1.89(2) . ?
P1 N1 1.6528(13) . ?
P1 N2 1.6580(13) . ?
P1 C1 1.8632(14) . ?
N1 C27 1.467(2) . ?
N1 C25 1.478(2) . ?
N2 C29 1.4704(19) . ?
N2 C31 1.4762(19) . ?
C1 C6 1.420(2) . ?
C1 C2 1.421(2) . ?
C2 C3 1.394(2) . ?
C2 C7 1.502(2) . ?
C3 C4 1.381(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.400(2) . ?
C5 H5 0.9300 . ?
C6 C16 1.500(2) . ?
C7 C12 1.399(2) . ?
C7 C8 1.409(2) . ?
C8 C9 1.390(2) . ?
C8 C13 1.507(2) . ?
C9 C10 1.389(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.388(2) . ?
C10 C15 1.505(2) . ?
C11 C12 1.395(2) . ?
C11 H11 0.9300 . ?
C12 C14 1.503(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C21 1.401(2) . ?
C16 C17 1.407(2) . ?
C17 C18 1.387(2) . ?
C17 C22 1.508(2) . ?
C18 C19 1.390(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.383(2) . ?
C19 C23 1.506(2) . ?
C20 C21 1.392(2) . ?
C20 H20 0.9300 . ?
C21 C24 1.510(2) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.520(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.515(2) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.518(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.515(2) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33A F3A 1.329(12) . ?
C33A F1A 1.345(18) . ?
C33A F2A 1.35(2) . ?
C33B F1B 1.27(3) . ?
C33B F2B 1.30(3) . ?
C33B F3B 1.299(17) . ?

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 Au1 P1 174.42(4) . . ?
O3 S1 O2 117.65(11) . . ?
O3 S1 O1 111.91(9) . . ?
O2 S1 O1 114.23(8) . . ?
O3 S1 C33A 101.0(6) . . ?
O2 S1 C33A 107.7(6) . . ?
O1 S1 C33A 102.1(6) . . ?
O3 S1 C33B 111.9(7) . . ?
O2 S1 C33B 98.5(8) . . ?
O1 S1 C33B 100.3(8) . . ?
N1 P1 N2 109.44(7) . . ?
N1 P1 C1 115.66(6) . . ?
N2 P1 C1 100.83(6) . . ?
N1 P1 Au1 106.75(5) . . ?
N2 P1 Au1 111.50(5) . . ?
C1 P1 Au1 112.65(5) . . ?
C27 N1 C25 115.42(13) . . ?
C27 N1 P1 123.76(11) . . ?
C25 N1 P1 120.55(11) . . ?
C29 N2 C31 115.62(12) . . ?
C29 N2 P1 124.48(10) . . ?
C31 N2 P1 119.79(10) . . ?
S1 O1 Au1 125.23(7) . . ?
C6 C1 C2 118.27(13) . . ?
C6 C1 P1 125.79(11) . . ?
C2 C1 P1 115.82(10) . . ?
C3 C2 C1 119.86(14) . . ?
C3 C2 C7 114.60(13) . . ?
C1 C2 C7 125.09(13) . . ?
C4 C3 C2 121.31(15) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 119.08(15) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 122.12(15) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 118.96(14) . . ?
C5 C6 C16 114.83(13) . . ?
C1 C6 C16 126.11(13) . . ?
C12 C7 C8 119.44(14) . . ?
C12 C7 C2 123.21(14) . . ?
C8 C7 C2 116.94(13) . . ?
C9 C8 C7 119.30(14) . . ?
C9 C8 C13 119.51(14) . . ?
C7 C8 C13 121.19(14) . . ?
C10 C9 C8 121.83(15) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C11 C10 C9 117.98(14) . . ?
C11 C10 C15 121.53(15) . . ?
C9 C10 C15 120.49(15) . . ?
C10 C11 C12 121.94(14) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C11 C12 C7 119.18(14) . . ?
C11 C12 C14 118.72(14) . . ?
C7 C12 C14 122.02(14) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 119.25(14) . . ?
C21 C16 C6 121.31(14) . . ?
C17 C16 C6 118.96(13) . . ?
C18 C17 C16 119.43(14) . . ?
C18 C17 C22 118.91(14) . . ?
C16 C17 C22 121.55(14) . . ?
C17 C18 C19 121.75(15) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C20 C19 C18 118.10(15) . . ?
C20 C19 C23 121.32(17) . . ?
C18 C19 C23 120.58(17) . . ?
C19 C20 C21 121.97(15) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C20 C21 C16 119.34(15) . . ?
C20 C21 C24 117.84(14) . . ?
C16 C21 C24 122.80(14) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 C26 114.55(15) . . ?
N1 C25 H25A 108.6 . . ?
C26 C25 H25A 108.6 . . ?
N1 C25 H25B 108.6 . . ?
C26 C25 H25B 108.6 . . ?
H25A C25 H25B 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 C27 C28 115.31(14) . . ?
N1 C27 H27A 108.4 . . ?
C28 C27 H27A 108.4 . . ?
N1 C27 H27B 108.4 . . ?
C28 C27 H27B 108.4 . . ?
H27A C27 H27B 107.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 C29 C30 114.61(14) . . ?
N2 C29 H29A 108.6 . . ?
C30 C29 H29A 108.6 . . ?
N2 C29 H29B 108.6 . . ?
C30 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N2 C31 C32 115.21(14) . . ?
N2 C31 H31A 108.5 . . ?
C32 C31 H31A 108.5 . . ?
N2 C31 H31B 108.5 . . ?
C32 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
F3A C33A F1A 106.6(14) . . ?
F3A C33A F2A 106.4(11) . . ?
F1A C33A F2A 108.9(13) . . ?
F3A C33A S1 111.7(10) . . ?
F1A C33A S1 112.3(10) . . ?
F2A C33A S1 110.6(12) . . ?
F1B C33B F2B 107(2) . . ?
F1B C33B F3B 111(2) . . ?
F2B C33B F3B 112.2(19) . . ?
F1B C33B S1 108.5(13) . . ?
F2B C33B S1 109.5(19) . . ?
F3B C33B S1 108.8(16) . . ?

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
N2 P1 N1 C27 -39.45(14) . . . . ?
C1 P1 N1 C27 73.54(14) . . . . ?
Au1 P1 N1 C27 -160.26(11) . . . . ?
N2 P1 N1 C25 146.74(12) . . . . ?
C1 P1 N1 C25 -100.27(12) . . . . ?
Au1 P1 N1 C25 25.93(13) . . . . ?
N1 P1 N2 C29 85.09(13) . . . . ?
C1 P1 N2 C29 -37.26(14) . . . . ?
Au1 P1 N2 C29 -157.04(11) . . . . ?
N1 P1 N2 C31 -98.75(12) . . . . ?
C1 P1 N2 C31 138.90(12) . . . . ?
Au1 P1 N2 C31 19.12(13) . . . . ?
O3 S1 O1 Au1 -153.68(11) . . . . ?
O2 S1 O1 Au1 -16.82(13) . . . . ?
C33A S1 O1 Au1 99.1(6) . . . . ?
C33B S1 O1 Au1 87.5(7) . . . . ?
N1 P1 C1 C6 -17.42(15) . . . . ?
N2 P1 C1 C6 100.47(13) . . . . ?
Au1 P1 C1 C6 -140.57(11) . . . . ?
N1 P1 C1 C2 166.64(11) . . . . ?
N2 P1 C1 C2 -75.47(12) . . . . ?
Au1 P1 C1 C2 43.49(12) . . . . ?
C6 C1 C2 C3 -6.2(2) . . . . ?
P1 C1 C2 C3 170.08(12) . . . . ?
C6 C1 C2 C7 165.73(14) . . . . ?
P1 C1 C2 C7 -18.0(2) . . . . ?
C1 C2 C3 C4 1.2(3) . . . . ?
C7 C2 C3 C4 -171.50(16) . . . . ?
C2 C3 C4 C5 3.4(3) . . . . ?
C3 C4 C5 C6 -3.0(3) . . . . ?
C4 C5 C6 C1 -2.1(2) . . . . ?
C4 C5 C6 C16 174.48(16) . . . . ?
C2 C1 C6 C5 6.5(2) . . . . ?
P1 C1 C6 C5 -169.30(12) . . . . ?
C2 C1 C6 C16 -169.56(14) . . . . ?
P1 C1 C6 C16 14.6(2) . . . . ?
C3 C2 C7 C12 -85.14(19) . . . . ?
C1 C2 C7 C12 102.57(18) . . . . ?
C3 C2 C7 C8 87.47(17) . . . . ?
C1 C2 C7 C8 -84.82(19) . . . . ?
C12 C7 C8 C9 -4.3(2) . . . . ?
C2 C7 C8 C9 -177.24(13) . . . . ?
C12 C7 C8 C13 175.84(14) . . . . ?
C2 C7 C8 C13 2.9(2) . . . . ?
C7 C8 C9 C10 -0.9(2) . . . . ?
C13 C8 C9 C10 178.98(15) . . . . ?
C8 C9 C10 C11 4.2(2) . . . . ?
C8 C9 C10 C15 -175.68(15) . . . . ?
C9 C10 C11 C12 -2.4(2) . . . . ?
C15 C10 C11 C12 177.46(15) . . . . ?
C10 C11 C12 C7 -2.7(2) . . . . ?
C10 C11 C12 C14 174.34(15) . . . . ?
C8 C7 C12 C11 6.0(2) . . . . ?
C2 C7 C12 C11 178.47(14) . . . . ?
C8 C7 C12 C14 -170.86(14) . . . . ?
C2 C7 C12 C14 1.6(2) . . . . ?
C5 C6 C16 C21 69.10(19) . . . . ?
C1 C6 C16 C21 -114.65(17) . . . . ?
C5 C6 C16 C17 -102.86(17) . . . . ?
C1 C6 C16 C17 73.4(2) . . . . ?
C21 C16 C17 C18 3.6(2) . . . . ?
C6 C16 C17 C18 175.69(14) . . . . ?
C21 C16 C17 C22 -172.64(14) . . . . ?
C6 C16 C17 C22 -0.5(2) . . . . ?
C16 C17 C18 C19 -0.3(2) . . . . ?
C22 C17 C18 C19 176.04(15) . . . . ?
C17 C18 C19 C20 -2.2(2) . . . . ?
C17 C18 C19 C23 177.18(16) . . . . ?
C18 C19 C20 C21 1.4(3) . . . . ?
C23 C19 C20 C21 -177.99(17) . . . . ?
C19 C20 C21 C16 1.9(2) . . . . ?
C19 C20 C21 C24 -179.63(16) . . . . ?
C17 C16 C21 C20 -4.3(2) . . . . ?
C6 C16 C21 C20 -176.28(14) . . . . ?
C17 C16 C21 C24 177.24(15) . . . . ?
C6 C16 C21 C24 5.3(2) . . . . ?
C27 N1 C25 C26 89.17(18) . . . . ?
P1 N1 C25 C26 -96.52(16) . . . . ?
C25 N1 C27 C28 -68.46(19) . . . . ?
P1 N1 C27 C28 117.44(15) . . . . ?
C31 N2 C29 C30 60.42(19) . . . . ?
P1 N2 C29 C30 -123.28(15) . . . . ?
C29 N2 C31 C32 -106.04(17) . . . . ?
P1 N2 C31 C32 77.48(17) . . . . ?
O3 S1 C33A F3A -175.0(11) . . . . ?
O2 S1 C33A F3A 61.1(13) . . . . ?
O1 S1 C33A F3A -59.5(12) . . . . ?
O3 S1 C33A F1A -55.2(11) . . . . ?
O2 S1 C33A F1A -179.1(9) . . . . ?
O1 S1 C33A F1A 60.3(11) . . . . ?
O3 S1 C33A F2A 66.7(10) . . . . ?
O2 S1 C33A F2A -57.2(10) . . . . ?
O1 S1 C33A F2A -177.8(9) . . . . ?
O3 S1 C33B F1B -59.9(19) . . . . ?
O2 S1 C33B F1B 175.6(15) . . . . ?
O1 S1 C33B F1B 58.9(16) . . . . ?
O3 S1 C33B F2B 56.0(18) . . . . ?
O2 S1 C33B F2B -68.5(16) . . . . ?
O1 S1 C33B F2B 174.8(15) . . . . ?
O3 S1 C33B F3B 178.9(15) . . . . ?
O2 S1 C33B F3B 54.5(19) . . . . ?
O1 S1 C33B F3B -62.2(18) . . . . ?

_refine_diff_density_max         1.062
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_ax1925_TerP_NMe2_2_AgCl_cmp6a
_database_code_depnum_ccdc_archive 'CCDC 2014550'
loop_
_audit_author_name
_audit_author_address
'Christian Hering-Junghans'
;Leibniz Institute for Catalysis Rostock
Germany
;
_audit_update_record             
;
2020-07-07 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H74 Ag2 Cl2 N4 P2'
_chemical_formula_sum            'C56 H74 Ag2 Cl2 N4 P2'
_chemical_formula_weight         1151.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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'

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   9.7963(9)
_cell_length_b                   14.5920(14)
_cell_length_c                   19.4635(18)
_cell_angle_alpha                90
_cell_angle_beta                 98.4356(16)
_cell_angle_gamma                90
_cell_volume                     2752.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9917
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      29.58

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_F_000             1192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.044
_exptl_absorpt_coefficient_mu    0.906
_shelx_estimated_absorpt_T_min   0.807
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56649
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.751
_diffrn_reflns_theta_max         30.560
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8407
_reflns_number_gt                6269
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms 
 were positioned geometrically and refined using a riding model, with C---H = 
 0.98 (methyl groups), 0.99Å (methylene groups), 1.00Å (methine groups) or 
 0.95 Å (aryl CH) and with Uiso(H) = 1.5 times Ueq(C) 
 (methyl groups) or with Uiso(H) = 1.2 times Ueq(C) 
 (methylene  groups, aryl CH, methine groups). Torsion angles of all methyl 
 groups were allowed to refine.
 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0424P)²+1.3912P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8407
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0941
_refine_ls_wR_factor_gt          0.0830
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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
C1 C 0.27608(19) 0.24030(14) 0.64205(9) 0.0274(4) Uani 1 1 d . . . A 1
C2 C 0.3766(2) 0.17774(18) 0.62464(10) 0.0382(5) Uani 1 1 d . . . A 1
C3 C 0.4250(3) 0.1072(2) 0.66963(12) 0.0548(8) Uani 1 1 d . . . A 1
H3 H 0.4886 0.0641 0.6560 0.066 Uiso 1 1 calc R U . A 1
C4 C 0.3819(3) 0.0986(2) 0.73427(12) 0.0527(7) Uani 1 1 d . . . A 1
H4 H 0.4141 0.0495 0.7645 0.063 Uiso 1 1 calc R U . A 1
C5 C 0.2911(2) 0.16297(17) 0.75373(10) 0.0392(5) Uani 1 1 d . . . A 1
H5 H 0.2647 0.1592 0.7987 0.047 Uiso 1 1 calc R U . A 1
C6 C 0.2369(2) 0.23350(14) 0.70907(9) 0.0282(4) Uani 1 1 d . . . A 1
C7 C 0.4493(2) 0.19179(18) 0.56225(10) 0.0403(6) Uani 1 1 d . . . A 1
C8 C 0.5617(2) 0.2529(2) 0.56985(12) 0.0508(7) Uani 1 1 d . . . A 1
C9 C 0.6238(2) 0.2736(3) 0.51112(13) 0.0578(8) Uani 1 1 d . . . A 1
H9 H 0.6971 0.3168 0.5153 0.069 Uiso 1 1 calc R U . A 1
C10 C 0.5818(2) 0.2332(2) 0.44786(13) 0.0511(7) Uani 1 1 d . . . A 1
C11 C 0.4795(3) 0.1668(2) 0.44330(11) 0.0458(6) Uani 1 1 d . . . A 1
H11 H 0.4544 0.1354 0.4005 0.055 Uiso 1 1 calc R U . A 1
C12 C 0.4117(2) 0.14427(18) 0.50003(11) 0.0403(5) Uani 1 1 d . . . A 1
C13 C 0.6181(3) 0.2926(3) 0.63983(13) 0.0652(9) Uani 1 1 d . . . A 1
H13A H 0.6890 0.3383 0.6343 0.098 Uiso 1 1 calc R U . A 1
H13B H 0.6587 0.2435 0.6706 0.098 Uiso 1 1 calc R U . A 1
H13C H 0.5431 0.3218 0.6601 0.098 Uiso 1 1 calc R U . A 1
C14 C 0.6436(3) 0.2624(3) 0.38372(14) 0.0663(9) Uani 1 1 d . . . A 1
H14A H 0.5998 0.3193 0.3652 0.099 Uiso 1 1 calc R U . A 1
H14B H 0.6276 0.2142 0.3483 0.099 Uiso 1 1 calc R U . A 1
H14C H 0.7430 0.2722 0.3964 0.099 Uiso 1 1 calc R U . A 1
C15 C 0.3060(3) 0.06883(18) 0.49278(13) 0.0489(6) Uani 1 1 d . . . A 1
H15A H 0.3523 0.0096 0.4908 0.073 Uiso 1 1 calc R U . A 1
H15B H 0.2409 0.0780 0.4500 0.073 Uiso 1 1 calc R U . A 1
H15C H 0.2558 0.0698 0.5328 0.073 Uiso 1 1 calc R U . A 1
C16 C 0.1470(2) 0.29979(14) 0.74128(9) 0.0268(4) Uani 1 1 d . . . A 1
C17 C 0.2015(2) 0.38456(16) 0.76576(10) 0.0346(4) Uani 1 1 d . . . A 1
C18 C 0.1240(3) 0.44037(16) 0.80359(11) 0.0426(6) Uani 1 1 d . . . A 1
H18 H 0.1610 0.4979 0.8199 0.051 Uiso 1 1 calc R U . A 1
C20 C -0.0047(3) 0.41499(15) 0.81824(12) 0.0409(6) Uani 1 1 d . . . A 1
C21 C -0.0576(2) 0.33162(15) 0.79291(11) 0.0354(5) Uani 1 1 d . . . A 1
H21 H -0.1471 0.3139 0.8011 0.042 Uiso 1 1 calc R U . A 1
C22 C 0.0168(2) 0.27286(13) 0.75565(10) 0.0279(4) Uani 1 1 d . . . A 1
C23 C 0.3437(3) 0.4139(2) 0.75352(13) 0.0510(7) Uani 1 1 d . . . A 1
H23A H 0.3678 0.4720 0.7776 0.076 Uiso 1 1 calc R U . A 1
H23B H 0.3446 0.4220 0.7036 0.076 Uiso 1 1 calc R U . A 1
H23C H 0.4110 0.3669 0.7714 0.076 Uiso 1 1 calc R U . A 1
C24 C -0.0838(4) 0.47535(18) 0.86221(15) 0.0617(9) Uani 1 1 d . . . A 1
H24A H -0.1306 0.5243 0.8333 0.093 Uiso 1 1 calc R U . A 1
H24B H -0.0195 0.5024 0.9001 0.093 Uiso 1 1 calc R U . A 1
H24C H -0.1524 0.4383 0.8816 0.093 Uiso 1 1 calc R U . A 1
C25 C -0.0446(3) 0.18086(15) 0.73258(13) 0.0398(5) Uani 1 1 d . . . A 1
H25A H -0.1376 0.1760 0.7452 0.060 Uiso 1 1 calc R U . A 1
H25B H 0.0136 0.1318 0.7554 0.060 Uiso 1 1 calc R U . A 1
H25C H -0.0498 0.1751 0.6821 0.060 Uiso 1 1 calc R U . A 1
C26 C 0.0280(2) 0.19724(16) 0.52413(12) 0.0368(5) Uani 1 1 d . . . A 1
H26A H -0.0628 0.2265 0.5148 0.055 Uiso 1 1 calc R U . A 1
H26B H 0.0445 0.1758 0.5724 0.055 Uiso 1 1 calc R U . A 1
H26C H 0.0310 0.1450 0.4928 0.055 Uiso 1 1 calc R U . A 1
C27 C 0.1265(2) 0.29081(16) 0.44023(11) 0.0373(5) Uani 1 1 d . . . A 1
H27A H 0.1377 0.2368 0.4117 0.056 Uiso 1 1 calc R U . A 1
H27B H 0.1998 0.3351 0.4357 0.056 Uiso 1 1 calc R U . A 1
H27C H 0.0365 0.3190 0.4246 0.056 Uiso 1 1 calc R U . A 1
C28 C -0.0301(2) 0.38561(16) 0.60953(11) 0.0343(4) Uani 1 1 d . . . A 1
H28A H -0.0550 0.4159 0.6509 0.051 Uiso 1 1 calc R U . A 1
H28B H -0.0442 0.3194 0.6130 0.051 Uiso 1 1 calc R U . A 1
H28C H -0.0883 0.4092 0.5680 0.051 Uiso 1 1 calc R U . A 1
C29 C 0.1447(3) 0.50204(15) 0.60488(13) 0.0443(6) Uani 1 1 d . . . A 1
H29A H 0.0827 0.5322 0.5676 0.066 Uiso 1 1 calc R U . A 1
H29B H 0.2406 0.5115 0.5976 0.066 Uiso 1 1 calc R U . A 1
H29C H 0.1310 0.5283 0.6497 0.066 Uiso 1 1 calc R U . A 1
P1 P 0.22131(5) 0.32868(3) 0.57496(2) 0.02274(10) Uani 1 1 d . . . A 1
Cl1 Cl 0.41530(8) 0.47414(6) 0.41084(3) 0.0606(2) Uani 1 1 d . . . A 1
Ag1 Ag 0.40166(2) 0.41287(2) 0.53209(2) 0.04275(7) Uani 1 1 d . . . A 1
N1 N 0.13439(16) 0.26325(11) 0.51291(8) 0.0266(3) Uani 1 1 d . . . A 1
N2 N 0.11470(17) 0.40393(11) 0.60448(9) 0.0276(3) Uani 1 1 d . . . A 1


#==============================================================================

# MOLECULAR GEOMETRY

_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
C1 C6 1.416(2) . ?
C1 C2 1.419(3) . ?
C1 P1 1.858(2) . ?
C2 C3 1.389(3) . ?
C2 C7 1.509(3) . ?
C3 C4 1.390(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.400(3) . ?
C5 H5 0.9500 . ?
C6 C16 1.505(3) . ?
C7 C12 1.397(3) . ?
C7 C8 1.408(4) . ?
C8 C9 1.404(3) . ?
C8 C13 1.508(4) . ?
C9 C10 1.373(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(4) . ?
C10 C14 1.525(3) . ?
C11 C12 1.408(3) . ?
C11 H11 0.9500 . ?
C12 C15 1.504(4) . ?
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 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C22 1.402(3) . ?
C16 C17 1.403(3) . ?
C17 C18 1.395(3) . ?
C17 C23 1.510(3) . ?
C18 C20 1.383(4) . ?
C18 H18 0.9500 . ?
C20 C21 1.384(3) . ?
C20 C24 1.518(3) . ?
C21 C22 1.395(3) . ?
C21 H21 0.9500 . ?
C22 C25 1.512(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
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 N1 1.459(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 N1 1.462(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N2 1.461(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 N2 1.461(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
P1 N1 1.6714(17) . ?
P1 N2 1.6742(17) . ?
P1 Ag1 2.3999(5) . ?
Cl1 Ag1 2.5454(6) . ?
Cl1 Ag1 2.5657(6) 3_666 ?
Ag1 Cl1 2.5658(6) 3_666 ?

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
C6 C1 C2 117.79(17) . . ?
C6 C1 P1 127.35(15) . . ?
C2 C1 P1 114.67(14) . . ?
C3 C2 C1 120.70(19) . . ?
C3 C2 C7 116.74(19) . . ?
C1 C2 C7 122.05(19) . . ?
C2 C3 C4 121.1(2) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 118.6(2) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C5 C6 121.96(19) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 119.59(18) . . ?
C5 C6 C16 113.91(16) . . ?
C1 C6 C16 126.36(17) . . ?
C12 C7 C8 120.5(2) . . ?
C12 C7 C2 122.3(2) . . ?
C8 C7 C2 117.1(2) . . ?
C9 C8 C7 118.4(2) . . ?
C9 C8 C13 120.5(3) . . ?
C7 C8 C13 121.0(2) . . ?
C10 C9 C8 121.9(3) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C9 C10 C11 118.4(2) . . ?
C9 C10 C14 120.8(3) . . ?
C11 C10 C14 120.8(2) . . ?
C10 C11 C12 122.1(2) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C7 C12 C11 118.0(2) . . ?
C7 C12 C15 122.3(2) . . ?
C11 C12 C15 119.6(2) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C22 C16 C17 119.45(18) . . ?
C22 C16 C6 120.53(18) . . ?
C17 C16 C6 119.43(18) . . ?
C18 C17 C16 119.0(2) . . ?
C18 C17 C23 120.3(2) . . ?
C16 C17 C23 120.7(2) . . ?
C20 C18 C17 122.4(2) . . ?
C20 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C18 C20 C21 117.8(2) . . ?
C18 C20 C24 121.1(2) . . ?
C21 C20 C24 121.0(2) . . ?
C20 C21 C22 121.9(2) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C16 119.43(19) . . ?
C21 C22 C25 118.97(19) . . ?
C16 C22 C25 121.60(17) . . ?
C17 C23 H23A 109.5 . . ?
C17 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C17 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 H26A 109.5 . . ?
N1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 C27 H27A 109.5 . . ?
N1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N2 C28 H28A 109.5 . . ?
N2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 C29 H29A 109.5 . . ?
N2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N1 P1 N2 110.20(9) . . ?
N1 P1 C1 100.10(9) . . ?
N2 P1 C1 110.15(8) . . ?
N1 P1 Ag1 111.36(6) . . ?
N2 P1 Ag1 108.16(6) . . ?
C1 P1 Ag1 116.64(6) . . ?
Ag1 Cl1 Ag1 87.291(19) . 3_666 ?
P1 Ag1 Cl1 130.064(19) . . ?
P1 Ag1 Cl1 132.984(18) . 3_666 ?
Cl1 Ag1 Cl1 92.708(19) . 3_666 ?
C26 N1 C27 112.88(16) . . ?
C26 N1 P1 124.63(14) . . ?
C27 N1 P1 119.43(14) . . ?
C28 N2 C29 112.06(18) . . ?
C28 N2 P1 124.32(14) . . ?
C29 N2 P1 120.60(15) . . ?

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
C6 C1 C2 C3 5.7(4) . . . . ?
P1 C1 C2 C3 -178.9(2) . . . . ?
C6 C1 C2 C7 -165.8(2) . . . . ?
P1 C1 C2 C7 9.6(3) . . . . ?
C1 C2 C3 C4 -3.3(5) . . . . ?
C7 C2 C3 C4 168.7(3) . . . . ?
C2 C3 C4 C5 -1.2(5) . . . . ?
C3 C4 C5 C6 3.0(4) . . . . ?
C4 C5 C6 C1 -0.5(4) . . . . ?
C4 C5 C6 C16 -176.5(2) . . . . ?
C2 C1 C6 C5 -3.9(3) . . . . ?
P1 C1 C6 C5 -178.56(17) . . . . ?
C2 C1 C6 C16 171.6(2) . . . . ?
P1 C1 C6 C16 -3.1(3) . . . . ?
C3 C2 C7 C12 87.0(3) . . . . ?
C1 C2 C7 C12 -101.2(3) . . . . ?
C3 C2 C7 C8 -90.6(3) . . . . ?
C1 C2 C7 C8 81.2(3) . . . . ?
C12 C7 C8 C9 7.8(4) . . . . ?
C2 C7 C8 C9 -174.5(2) . . . . ?
C12 C7 C8 C13 -169.8(2) . . . . ?
C2 C7 C8 C13 7.9(4) . . . . ?
C7 C8 C9 C10 -2.7(4) . . . . ?
C13 C8 C9 C10 174.9(3) . . . . ?
C8 C9 C10 C11 -3.3(4) . . . . ?
C8 C9 C10 C14 175.3(3) . . . . ?
C9 C10 C11 C12 4.4(4) . . . . ?
C14 C10 C11 C12 -174.1(2) . . . . ?
C8 C7 C12 C11 -6.7(3) . . . . ?
C2 C7 C12 C11 175.7(2) . . . . ?
C8 C7 C12 C15 171.2(2) . . . . ?
C2 C7 C12 C15 -6.4(3) . . . . ?
C10 C11 C12 C7 0.6(3) . . . . ?
C10 C11 C12 C15 -177.4(2) . . . . ?
C5 C6 C16 C22 -70.5(3) . . . . ?
C1 C6 C16 C22 113.8(2) . . . . ?
C5 C6 C16 C17 100.7(2) . . . . ?
C1 C6 C16 C17 -75.0(3) . . . . ?
C22 C16 C17 C18 -0.4(3) . . . . ?
C6 C16 C17 C18 -171.66(19) . . . . ?
C22 C16 C17 C23 177.6(2) . . . . ?
C6 C16 C17 C23 6.4(3) . . . . ?
C16 C17 C18 C20 0.3(3) . . . . ?
C23 C17 C18 C20 -177.7(2) . . . . ?
C17 C18 C20 C21 -1.2(4) . . . . ?
C17 C18 C20 C24 177.3(2) . . . . ?
C18 C20 C21 C22 2.1(3) . . . . ?
C24 C20 C21 C22 -176.4(2) . . . . ?
C20 C21 C22 C16 -2.1(3) . . . . ?
C20 C21 C22 C25 177.0(2) . . . . ?
C17 C16 C22 C21 1.3(3) . . . . ?
C6 C16 C22 C21 172.43(17) . . . . ?
C17 C16 C22 C25 -177.91(19) . . . . ?
C6 C16 C22 C25 -6.7(3) . . . . ?
C6 C1 P1 N1 -115.82(19) . . . . ?
C2 C1 P1 N1 69.35(18) . . . . ?
C6 C1 P1 N2 0.2(2) . . . . ?
C2 C1 P1 N2 -174.61(16) . . . . ?
C6 C1 P1 Ag1 123.96(17) . . . . ?
C2 C1 P1 Ag1 -50.86(19) . . . . ?
N2 P1 N1 C26 -66.35(18) . . . . ?
C1 P1 N1 C26 49.65(18) . . . . ?
Ag1 P1 N1 C26 173.62(15) . . . . ?
N2 P1 N1 C27 92.44(17) . . . . ?
C1 P1 N1 C27 -151.56(16) . . . . ?
Ag1 P1 N1 C27 -27.60(17) . . . . ?
N1 P1 N2 C28 33.35(18) . . . . ?
C1 P1 N2 C28 -76.17(18) . . . . ?
Ag1 P1 N2 C28 155.29(14) . . . . ?
N1 P1 N2 C29 -125.44(18) . . . . ?
C1 P1 N2 C29 125.04(18) . . . . ?
Ag1 P1 N2 C29 -3.50(19) . . . . ?

_refine_diff_density_max         1.039
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.072

####################################################################### 
# 
# 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_shelx_TerP(NMe2)2Au(py)_PF6_cmp5a
_database_code_depnum_ccdc_archive 'CCDC 2014549'
loop_
_audit_author_name
_audit_author_address
'Christian Hering-Junghans'
;Leibniz Institute for Catalysis Rostock
Germany
;
_audit_update_record             
;
2020-07-07 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA 

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C33 H42 P N3 Au)+, (P F6)-, 0.5 (C H2 Cl2)'
_chemical_formula_sum            'C33.50 H43 Au Cl F6 N3 P2'
_chemical_formula_weight         896.06

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'
F F 0.0727 0.0534 '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'
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'

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

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

_cell_length_a                   21.8546(13)
_cell_length_b                   11.6516(7)
_cell_length_c                   28.9714(18)
_cell_angle_alpha                90
_cell_angle_beta                 104.839(3)
_cell_angle_gamma                90
_cell_volume                     7131.3(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8379
_cell_measurement_theta_min      3.16
_cell_measurement_theta_max      66.59

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_F_000             3560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.127
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.039
_exptl_absorpt_coefficient_mu    9.810
_shelx_estimated_absorpt_T_min   0.369
_shelx_estimated_absorpt_T_max   0.701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.37
_exptl_absorpt_correction_T_max  0.70
_exptl_absorpt_process_details   'SADABS 2016/2'
_exptl_absorpt_special_details   ?

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         microfocus
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            30362
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.156
_diffrn_reflns_theta_max         66.689
_diffrn_reflns_theta_full        66.689
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.830
_diffrn_reflns_point_group_measured_fraction_full 0.830
_reflns_number_total             10479
_reflns_number_gt                9830
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.671
_reflns_Friedel_fraction_max     0.667
_reflns_Friedel_fraction_full    0.667

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms 
 were positioned geometrically and refined using a riding model, with C---H = 
 0.98 (methyl groups), 0.99Å (methylene groups), 1.00Å (methine groups) or 
 0.95 Å (aryl CH) and with Uiso(H) = 1.5 times Ueq(C) 
 (methyl groups) or with Uiso(H) = 1.2 times Ueq(C) 
 (methylene  groups, aryl CH, methine groups). Torsion angles of all methyl 
 groups were allowed to refine.
 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0664P)²+12.5322P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.359(13)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10479
_refine_ls_number_parameters     858
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1051
_refine_ls_wR_factor_gt          0.1023
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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 0.68740(2) 0.37630(4) 0.59732(2) 0.02997(12) Uani 1 1 d . . . . .
P1 P 0.78240(13) 0.4627(2) 0.61910(10) 0.0243(5) Uani 1 1 d . . . . .
P2 P 0.04167(16) 0.2366(3) 0.56900(13) 0.0384(7) Uani 1 1 d . . . . .
F1 F -0.0182(5) 0.1625(12) 0.5692(6) 0.096(5) Uani 1 1 d . . . . .
F2 F 0.1018(5) 0.3148(10) 0.5702(5) 0.073(3) Uani 1 1 d . . . . .
F3 F 0.0871(5) 0.1368(10) 0.5960(5) 0.079(3) Uani 1 1 d . . . . .
F4 F 0.0435(8) 0.1834(15) 0.5194(5) 0.107(5) Uani 1 1 d . . . . .
F5 F -0.0051(5) 0.3348(10) 0.5427(5) 0.074(3) Uani 1 1 d . . . . .
F6 F 0.0393(6) 0.2882(14) 0.6189(4) 0.086(4) Uani 1 1 d . . . . .
N1 N 0.8403(5) 0.3765(9) 0.6123(5) 0.034(2) Uani 1 1 d . . . . .
N2 N 0.7810(5) 0.5735(8) 0.5833(3) 0.031(2) Uani 1 1 d . . . . .
N3 N 0.5985(5) 0.2982(10) 0.5731(4) 0.036(2) Uani 1 1 d . . . . .
C1 C 0.8067(5) 0.4967(10) 0.6832(4) 0.025(2) Uani 1 1 d . . . . .
C2 C 0.8390(5) 0.5984(10) 0.7027(4) 0.026(2) Uani 1 1 d . . . . .
C3 C 0.8608(5) 0.6099(11) 0.7513(4) 0.032(2) Uani 1 1 d . . . . .
H3 H 0.8825 0.6783 0.7638 0.039 Uiso 1 1 calc R U . . .
C4 C 0.8524(6) 0.5254(12) 0.7829(5) 0.037(3) Uani 1 1 d . . . . .
H4 H 0.8709 0.5326 0.8163 0.045 Uiso 1 1 calc R U . . .
C5 C 0.8163(6) 0.4306(11) 0.7645(4) 0.033(2) Uani 1 1 d . . . . .
H5 H 0.8063 0.3758 0.7857 0.040 Uiso 1 1 calc R U . . .
C6 C 0.7941(5) 0.4134(10) 0.7149(4) 0.026(2) Uani 1 1 d . . . . .
C7 C 0.8461(6) 0.7033(10) 0.6737(4) 0.031(2) Uani 1 1 d . . . . .
C8 C 0.9071(6) 0.7380(12) 0.6710(5) 0.038(3) Uani 1 1 d . . . . .
C9 C 0.9122(7) 0.8416(14) 0.6465(5) 0.044(3) Uani 1 1 d . . . . .
H9 H 0.9530 0.8659 0.6445 0.053 Uiso 1 1 calc R U . . .
C10 C 0.8603(9) 0.9087(13) 0.6253(5) 0.050(4) Uani 1 1 d . . . . .
C11 C 0.8014(9) 0.8745(12) 0.6314(5) 0.046(3) Uani 1 1 d . . . . .
H11 H 0.7653 0.9204 0.6182 0.055 Uiso 1 1 calc R U . . .
C12 C 0.7944(7) 0.7761(11) 0.6560(4) 0.035(3) Uani 1 1 d . . . . .
C13 C 0.9664(6) 0.6719(14) 0.6911(6) 0.050(4) Uani 1 1 d . . . . .
H13A H 0.9929 0.7136 0.7184 0.075 Uiso 1 1 calc R U . . .
H13B H 0.9896 0.6625 0.6666 0.075 Uiso 1 1 calc R U . . .
H13C H 0.9558 0.5963 0.7016 0.075 Uiso 1 1 calc R U . . .
C14 C 0.8660(10) 1.0140(14) 0.5969(6) 0.067(5) Uani 1 1 d . . . . .
H14A H 0.8498 0.9974 0.5628 0.101 Uiso 1 1 calc R U . . .
H14B H 0.9105 1.0370 0.6035 0.101 Uiso 1 1 calc R U . . .
H14C H 0.8412 1.0764 0.6058 0.101 Uiso 1 1 calc R U . . .
C15 C 0.7307(7) 0.7471(13) 0.6639(6) 0.045(3) Uani 1 1 d . . . . .
H15A H 0.6975 0.7861 0.6399 0.068 Uiso 1 1 calc R U . . .
H15B H 0.7292 0.7724 0.6959 0.068 Uiso 1 1 calc R U . . .
H15C H 0.7241 0.6640 0.6612 0.068 Uiso 1 1 calc R U . . .
C16 C 0.7524(6) 0.3103(10) 0.7016(4) 0.028(2) Uani 1 1 d . . . . .
C17 C 0.6862(6) 0.3239(12) 0.6989(4) 0.035(3) Uani 1 1 d . . . . .
C18 C 0.6472(6) 0.2264(11) 0.6914(5) 0.035(3) Uani 1 1 d . . . . .
H18 H 0.6033 0.2354 0.6892 0.042 Uiso 1 1 calc R U . . .
C19 C 0.6708(6) 0.1159(11) 0.6870(5) 0.035(3) Uani 1 1 d . . . . .
C20 C 0.7347(7) 0.1052(10) 0.6909(5) 0.037(3) Uani 1 1 d . . . . .
H20 H 0.7515 0.0311 0.6881 0.044 Uiso 1 1 calc R U . . .
C21 C 0.7762(6) 0.1996(11) 0.6988(4) 0.033(3) Uani 1 1 d . . . . .
C22 C 0.6586(6) 0.4381(11) 0.7037(5) 0.040(3) Uani 1 1 d . . . . .
H22A H 0.6128 0.4305 0.6992 0.060 Uiso 1 1 calc R U . . .
H22B H 0.6670 0.4903 0.6795 0.060 Uiso 1 1 calc R U . . .
H22C H 0.6777 0.4691 0.7356 0.060 Uiso 1 1 calc R U . . .
C23 C 0.6273(7) 0.0131(11) 0.6789(5) 0.045(3) Uani 1 1 d . . . . .
H23A H 0.6426 -0.0430 0.7045 0.067 Uiso 1 1 calc R U . . .
H23B H 0.6268 -0.0221 0.6481 0.067 Uiso 1 1 calc R U . . .
H23C H 0.5844 0.0375 0.6789 0.067 Uiso 1 1 calc R U . . .
C24 C 0.8454(7) 0.1818(12) 0.7047(6) 0.047(3) Uani 1 1 d . . . . .
H24A H 0.8684 0.2009 0.7375 0.070 Uiso 1 1 calc R U . . .
H24B H 0.8600 0.2315 0.6824 0.070 Uiso 1 1 calc R U . . .
H24C H 0.8533 0.1014 0.6981 0.070 Uiso 1 1 calc R U . . .
C25 C 0.9069(6) 0.3839(12) 0.6392(6) 0.040(3) Uani 1 1 d . . . . .
H25A H 0.9299 0.4339 0.6222 0.061 Uiso 1 1 calc R U . . .
H25B H 0.9258 0.3071 0.6424 0.061 Uiso 1 1 calc R U . . .
H25C H 0.9096 0.4156 0.6710 0.061 Uiso 1 1 calc R U . . .
C26 C 0.8322(8) 0.3274(12) 0.5649(5) 0.041(3) Uani 1 1 d . . . . .
H26A H 0.8585 0.2584 0.5671 0.062 Uiso 1 1 calc R U . . .
H26B H 0.8451 0.3836 0.5441 0.062 Uiso 1 1 calc R U . . .
H26C H 0.7877 0.3070 0.5516 0.062 Uiso 1 1 calc R U . . .
C27 C 0.8371(7) 0.6166(11) 0.5699(5) 0.039(3) Uani 1 1 d . . . . .
H27A H 0.8381 0.7005 0.5718 0.058 Uiso 1 1 calc R U . . .
H27B H 0.8354 0.5928 0.5371 0.058 Uiso 1 1 calc R U . . .
H27C H 0.8753 0.5851 0.5916 0.058 Uiso 1 1 calc R U . . .
C28 C 0.7223(6) 0.6277(12) 0.5560(5) 0.043(3) Uani 1 1 d . . . . .
H28A H 0.7170 0.6135 0.5218 0.065 Uiso 1 1 calc R U . . .
H28B H 0.7244 0.7106 0.5620 0.065 Uiso 1 1 calc R U . . .
H28C H 0.6862 0.5953 0.5658 0.065 Uiso 1 1 calc R U . . .
C29 C 0.5948(8) 0.1804(12) 0.5718(5) 0.047(3) Uani 1 1 d . . . . .
H29 H 0.6324 0.1359 0.5811 0.056 Uiso 1 1 calc R U . . .
C30 C 0.5365(9) 0.1263(15) 0.5569(6) 0.054(4) Uani 1 1 d . . . . .
H30 H 0.5342 0.0449 0.5579 0.064 Uiso 1 1 calc R U . . .
C31 C 0.4838(8) 0.1874(19) 0.5414(6) 0.063(5) Uani 1 1 d . . . . .
H31 H 0.4443 0.1502 0.5288 0.075 Uiso 1 1 calc R U . . .
C32 C 0.4872(7) 0.3065(18) 0.5437(5) 0.056(4) Uani 1 1 d . . . . .
H32 H 0.4497 0.3513 0.5343 0.067 Uiso 1 1 calc R U . . .
C33 C 0.5460(6) 0.3600(15) 0.5601(6) 0.042(3) Uani 1 1 d . . . . .
H33 H 0.5483 0.4414 0.5620 0.050 Uiso 1 1 calc R U . . .
Au2 Au 0.17891(2) 0.74617(4) 0.39846(2) 0.02884(12) Uani 1 1 d . . . . .
P3 P 0.08357(13) 0.8311(2) 0.37656(10) 0.0244(5) Uani 1 1 d . . . . .
P4 P 0.32784(16) 0.1039(3) 0.41908(12) 0.0376(7) Uani 1 1 d . . . . .
N4 N 0.0863(5) 0.9413(9) 0.4129(4) 0.031(2) Uani 1 1 d . . . . .
N5 N 0.0255(5) 0.7451(8) 0.3821(4) 0.031(2) Uani 1 1 d . . . . .
N6 N 0.2693(4) 0.6748(9) 0.4219(4) 0.030(2) Uani 1 1 d . . . . .
F7 F 0.3695(6) 0.2020(10) 0.4495(5) 0.085(4) Uani 1 1 d . . . . .
F8 F 0.2857(5) 0.0049(11) 0.3888(4) 0.077(3) Uani 1 1 d . . . . .
F9 F 0.3161(6) 0.1807(10) 0.3733(4) 0.079(3) Uani 1 1 d . . . . .
F10 F 0.2677(6) 0.1590(16) 0.4313(7) 0.120(7) Uani 1 1 d . . . . .
F11 F 0.3435(10) 0.0232(10) 0.4637(4) 0.119(6) Uani 1 1 d . . . . .
F12 F 0.3875(5) 0.0523(11) 0.4044(5) 0.080(3) Uani 1 1 d . . . . .
C40 C 0.0579(5) 0.8660(9) 0.3123(4) 0.026(2) Uani 1 1 d . . . . .
C41 C 0.0263(5) 0.9694(10) 0.2931(4) 0.031(2) Uani 1 1 d . . . . .
C42 C 0.0031(5) 0.9808(11) 0.2440(4) 0.031(2) Uani 1 1 d . . . . .
H42 H -0.0203 1.0475 0.2314 0.038 Uiso 1 1 calc R U . . .
C43 C 0.0134(5) 0.8965(12) 0.2129(5) 0.037(3) Uani 1 1 d . . . . .
H43 H -0.0024 0.9062 0.1794 0.044 Uiso 1 1 calc R U . . .
C44 C 0.0468(6) 0.7986(11) 0.2308(4) 0.033(2) Uani 1 1 d . . . . .
H44 H 0.0535 0.7410 0.2095 0.039 Uiso 1 1 calc R U . . .
C45 C 0.0706(5) 0.7833(10) 0.2798(4) 0.028(2) Uani 1 1 d . . . . .
C46 C 0.0185(7) 1.0725(10) 0.3221(4) 0.035(3) Uani 1 1 d . . . . .
C47 C 0.0718(7) 1.1412(11) 0.3409(5) 0.040(3) Uani 1 1 d . . . . .
C48 C 0.0651(10) 1.2405(10) 0.3668(6) 0.051(4) Uani 1 1 d . . . . .
H48 H 0.1014 1.2856 0.3806 0.061 Uiso 1 1 calc R U . . .
C49 C 0.0078(11) 1.2732(13) 0.3727(6) 0.065(5) Uani 1 1 d . . . . .
C50 C -0.0442(10) 1.2095(16) 0.3524(6) 0.059(5) Uani 1 1 d . . . . .
H50 H -0.0843 1.2342 0.3557 0.071 Uiso 1 1 calc R U . . .
C51 C -0.0407(7) 1.1084(12) 0.3268(5) 0.042(3) Uani 1 1 d . . . . .
C52 C 0.1361(8) 1.1145(13) 0.3330(6) 0.049(4) Uani 1 1 d . . . . .
H52A H 0.1328 1.1112 0.2986 0.074 Uiso 1 1 calc R U . . .
H52B H 0.1509 1.0404 0.3476 0.074 Uiso 1 1 calc R U . . .
H52C H 0.1662 1.1747 0.3476 0.074 Uiso 1 1 calc R U . . .
C53 C 0.0032(14) 1.3761(17) 0.4035(8) 0.089(7) Uani 1 1 d . . . . .
H53A H 0.0118 1.4462 0.3876 0.134 Uiso 1 1 calc R U . . .
H53B H 0.0342 1.3685 0.4345 0.134 Uiso 1 1 calc R U . . .
H53C H -0.0395 1.3801 0.4084 0.134 Uiso 1 1 calc R U . . .
C54 C -0.0993(7) 1.0419(16) 0.3046(6) 0.057(4) Uani 1 1 d . . . . .
H54A H -0.0898 0.9596 0.3074 0.085 Uiso 1 1 calc R U . . .
H54B H -0.1142 1.0626 0.2707 0.085 Uiso 1 1 calc R U . . .
H54C H -0.1321 1.0599 0.3210 0.085 Uiso 1 1 calc R U . . .
C55 C 0.1122(6) 0.6795(10) 0.2932(4) 0.029(2) Uani 1 1 d . . . . .
C56 C 0.1768(5) 0.6907(9) 0.2954(4) 0.027(2) Uani 1 1 d . . . . .
C57 C 0.2147(6) 0.5950(12) 0.3024(4) 0.033(2) Uani 1 1 d . . . . .
H57 H 0.2584 0.6043 0.3038 0.039 Uiso 1 1 calc R U . . .
C58 C 0.1925(6) 0.4853(11) 0.3073(4) 0.035(3) Uani 1 1 d . . . . .
C59 C 0.1286(6) 0.4759(11) 0.3043(5) 0.037(3) Uani 1 1 d . . . . .
H59 H 0.1117 0.4022 0.3076 0.044 Uiso 1 1 calc R U . . .
C60 C 0.0878(6) 0.5701(11) 0.2965(4) 0.033(3) Uani 1 1 d . . . . .
C61 C 0.2056(6) 0.8087(12) 0.2896(5) 0.040(3) Uani 1 1 d . . . . .
H61A H 0.2516 0.8013 0.2953 0.060 Uiso 1 1 calc R U . . .
H61B H 0.1960 0.8628 0.3127 0.060 Uiso 1 1 calc R U . . .
H61C H 0.1876 0.8372 0.2571 0.060 Uiso 1 1 calc R U . . .
C62 C 0.2346(7) 0.3821(13) 0.3155(6) 0.051(3) Uani 1 1 d . . . . .
H62A H 0.2386 0.3528 0.3479 0.077 Uiso 1 1 calc R U . . .
H62B H 0.2765 0.4034 0.3119 0.077 Uiso 1 1 calc R U . . .
H62C H 0.2163 0.3226 0.2922 0.077 Uiso 1 1 calc R U . . .
C63 C 0.0180(7) 0.5515(12) 0.2917(6) 0.046(3) Uani 1 1 d . . . . .
H63A H 0.0081 0.5702 0.3220 0.069 Uiso 1 1 calc R U . . .
H63B H 0.0072 0.4711 0.2835 0.069 Uiso 1 1 calc R U . . .
H63C H -0.0067 0.6012 0.2664 0.069 Uiso 1 1 calc R U . . .
C64 C 0.0314(7) 0.9834(12) 0.4274(5) 0.040(3) Uani 1 1 d . . . . .
H64A H 0.0259 1.0656 0.4201 0.060 Uiso 1 1 calc R U . . .
H64B H 0.0377 0.9715 0.4617 0.060 Uiso 1 1 calc R U . . .
H64C H -0.0064 0.9417 0.4099 0.060 Uiso 1 1 calc R U . . .
C65 C 0.1453(6) 0.9917(12) 0.4406(5) 0.046(3) Uani 1 1 d . . . . .
H65A H 0.1505 0.9754 0.4746 0.070 Uiso 1 1 calc R U . . .
H65B H 0.1442 1.0750 0.4356 0.070 Uiso 1 1 calc R U . . .
H65C H 0.1809 0.9587 0.4303 0.070 Uiso 1 1 calc R U . . .
C66 C 0.0332(7) 0.6951(12) 0.4292(5) 0.042(3) Uani 1 1 d . . . . .
H66A H 0.0092 0.6233 0.4264 0.063 Uiso 1 1 calc R U . . .
H66B H 0.0175 0.7489 0.4495 0.063 Uiso 1 1 calc R U . . .
H66C H 0.0782 0.6794 0.4435 0.063 Uiso 1 1 calc R U . . .
C67 C -0.0409(6) 0.7569(11) 0.3551(6) 0.041(3) Uani 1 1 d . . . . .
H67A H -0.0625 0.8105 0.3716 0.062 Uiso 1 1 calc R U . . .
H67B H -0.0617 0.6818 0.3525 0.062 Uiso 1 1 calc R U . . .
H67C H -0.0427 0.7863 0.3231 0.062 Uiso 1 1 calc R U . . .
C68 C 0.3189(7) 0.7455(11) 0.4421(6) 0.038(3) Uani 1 1 d . . . . .
H68 H 0.3115 0.8256 0.4438 0.046 Uiso 1 1 calc R U . . .
C69 C 0.3793(8) 0.7036(17) 0.4599(6) 0.056(4) Uani 1 1 d . . . . .
H69 H 0.4135 0.7541 0.4729 0.067 Uiso 1 1 calc R U . . .
C70 C 0.3891(8) 0.5874(17) 0.4586(6) 0.058(4) Uani 1 1 d . . . . .
H70 H 0.4302 0.5567 0.4714 0.070 Uiso 1 1 calc R U . . .
C71 C 0.3402(8) 0.5164(14) 0.4390(6) 0.055(4) Uani 1 1 d . . . . .
H71 H 0.3465 0.4359 0.4377 0.066 Uiso 1 1 calc R U . . .
C72 C 0.2807(7) 0.5639(13) 0.4208(5) 0.044(3) Uani 1 1 d . . . . .
H72 H 0.2465 0.5142 0.4068 0.053 Uiso 1 1 calc R U . . .
C35 C 0.160(2) 0.450(4) 0.495(2) 0.18(2) Uani 1 1 d . . . . .
H35A H 0.1457 0.4131 0.5208 0.212 Uiso 1 1 calc R U . . .
H35B H 0.1216 0.4726 0.4696 0.212 Uiso 1 1 calc R U . . .
Cl1 Cl 0.2046(3) 0.5753(7) 0.5168(3) 0.0954(18) Uani 1 1 d . . . . .
Cl2 Cl 0.2026(4) 0.3517(5) 0.4707(3) 0.1022(19) Uani 1 1 d . . . . .


#==============================================================================

# MOLECULAR GEOMETRY

_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 N3 2.097(10) . ?
Au1 P1 2.247(3) . ?
P1 N2 1.651(10) . ?
P1 N1 1.666(11) . ?
P1 C1 1.839(11) . ?
P2 F1 1.570(10) . ?
P2 F4 1.575(13) . ?
P2 F6 1.578(12) . ?
P2 F2 1.592(10) . ?
P2 F5 1.593(10) . ?
P2 F3 1.598(11) . ?
N1 C26 1.456(19) . ?
N1 C25 1.467(18) . ?
N2 C28 1.467(16) . ?
N2 C27 1.468(16) . ?
N3 C33 1.324(19) . ?
N3 C29 1.37(2) . ?
C1 C6 1.410(16) . ?
C1 C2 1.421(16) . ?
C2 C3 1.375(18) . ?
C2 C7 1.513(16) . ?
C3 C4 1.388(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(19) . ?
C4 H4 0.9500 . ?
C5 C6 1.408(17) . ?
C5 H5 0.9500 . ?
C6 C16 1.498(16) . ?
C7 C12 1.402(18) . ?
C7 C8 1.413(18) . ?
C8 C9 1.42(2) . ?
C8 C13 1.49(2) . ?
C9 C10 1.39(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.40(2) . ?
C10 C14 1.499(19) . ?
C11 C12 1.38(2) . ?
C11 H11 0.9500 . ?
C12 C15 1.50(2) . ?
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 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.402(18) . ?
C16 C17 1.436(16) . ?
C17 C18 1.405(19) . ?
C17 C22 1.483(19) . ?
C18 C19 1.405(19) . ?
C18 H18 0.9500 . ?
C19 C20 1.379(19) . ?
C19 C23 1.509(17) . ?
C20 C21 1.405(19) . ?
C20 H20 0.9500 . ?
C21 C24 1.492(18) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
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 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
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 1.39(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.33(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.39(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.40(2) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
Au2 N6 2.089(9) . ?
Au2 P3 2.246(3) . ?
P3 N4 1.652(10) . ?
P3 N5 1.657(10) . ?
P3 C40 1.848(11) . ?
P4 F11 1.564(12) . ?
P4 F9 1.565(11) . ?
P4 F10 1.581(12) . ?
P4 F7 1.582(10) . ?
P4 F12 1.590(11) . ?
P4 F8 1.592(10) . ?
N4 C64 1.454(17) . ?
N4 C65 1.457(16) . ?
N5 C66 1.453(18) . ?
N5 C67 1.468(18) . ?
N6 C72 1.318(19) . ?
N6 C68 1.368(18) . ?
C40 C45 1.422(16) . ?
C40 C41 1.428(16) . ?
C41 C42 1.390(18) . ?
C41 C46 1.501(17) . ?
C42 C43 1.391(19) . ?
C42 H42 0.9500 . ?
C43 C44 1.381(18) . ?
C43 H43 0.9500 . ?
C44 C45 1.392(18) . ?
C44 H44 0.9500 . ?
C45 C55 1.502(17) . ?
C46 C51 1.399(19) . ?
C46 C47 1.40(2) . ?
C47 C48 1.408(19) . ?
C47 C52 1.51(2) . ?
C48 C49 1.36(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.36(3) . ?
C49 C53 1.51(2) . ?
C50 C51 1.40(2) . ?
C50 H50 0.9500 . ?
C51 C54 1.49(2) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C60 1.395(18) . ?
C55 C56 1.402(17) . ?
C56 C57 1.374(17) . ?
C56 C61 1.540(17) . ?
C57 C58 1.388(19) . ?
C57 H57 0.9500 . ?
C58 C59 1.382(18) . ?
C58 C62 1.494(19) . ?
C59 C60 1.395(19) . ?
C59 H59 0.9500 . ?
C60 C63 1.512(18) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.38(2) . ?
C68 H68 0.9500 . ?
C69 C70 1.37(3) . ?
C69 H69 0.9500 . ?
C70 C71 1.36(3) . ?
C70 H70 0.9500 . ?
C71 C72 1.39(2) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C35 Cl2 1.73(4) . ?
C35 Cl1 1.79(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 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
N3 Au1 P1 176.8(3) . . ?
N2 P1 N1 106.8(6) . . ?
N2 P1 C1 114.8(5) . . ?
N1 P1 C1 102.6(6) . . ?
N2 P1 Au1 107.8(4) . . ?
N1 P1 Au1 111.8(4) . . ?
C1 P1 Au1 112.7(3) . . ?
F1 P2 F4 90.2(10) . . ?
F1 P2 F6 89.0(9) . . ?
F4 P2 F6 179.1(10) . . ?
F1 P2 F2 177.8(9) . . ?
F4 P2 F2 91.8(9) . . ?
F6 P2 F2 89.0(8) . . ?
F1 P2 F5 87.9(7) . . ?
F4 P2 F5 90.6(9) . . ?
F6 P2 F5 89.8(8) . . ?
F2 P2 F5 91.4(6) . . ?
F1 P2 F3 90.7(7) . . ?
F4 P2 F3 90.1(9) . . ?
F6 P2 F3 89.5(8) . . ?
F2 P2 F3 90.0(6) . . ?
F5 P2 F3 178.4(7) . . ?
C26 N1 C25 112.8(11) . . ?
C26 N1 P1 115.9(10) . . ?
C25 N1 P1 125.6(9) . . ?
C28 N2 C27 112.5(10) . . ?
C28 N2 P1 123.3(9) . . ?
C27 N2 P1 123.5(9) . . ?
C33 N3 C29 119.7(12) . . ?
C33 N3 Au1 121.3(10) . . ?
C29 N3 Au1 118.9(10) . . ?
C6 C1 C2 118.4(10) . . ?
C6 C1 P1 117.1(8) . . ?
C2 C1 P1 124.5(8) . . ?
C3 C2 C1 119.7(11) . . ?
C3 C2 C7 115.6(11) . . ?
C1 C2 C7 124.4(10) . . ?
C2 C3 C4 122.6(12) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
C5 C4 C3 118.1(12) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
C4 C5 C6 121.4(12) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 119.5(11) . . ?
C5 C6 C16 113.9(10) . . ?
C1 C6 C16 126.2(10) . . ?
C12 C7 C8 119.4(12) . . ?
C12 C7 C2 120.2(11) . . ?
C8 C7 C2 119.7(11) . . ?
C7 C8 C9 117.9(13) . . ?
C7 C8 C13 124.6(12) . . ?
C9 C8 C13 117.5(12) . . ?
C10 C9 C8 122.8(13) . . ?
C10 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
C9 C10 C11 117.2(13) . . ?
C9 C10 C14 122.2(16) . . ?
C11 C10 C14 120.6(16) . . ?
C12 C11 C10 122.0(15) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C11 C12 C7 120.3(14) . . ?
C11 C12 C15 119.7(13) . . ?
C7 C12 C15 120.0(12) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 118.9(11) . . ?
C21 C16 C6 122.8(11) . . ?
C17 C16 C6 117.6(11) . . ?
C18 C17 C16 118.8(12) . . ?
C18 C17 C22 119.6(11) . . ?
C16 C17 C22 121.5(12) . . ?
C17 C18 C19 122.2(12) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C20 C19 C18 117.6(11) . . ?
C20 C19 C23 121.7(12) . . ?
C18 C19 C23 120.7(12) . . ?
C19 C20 C21 122.7(12) . . ?
C19 C20 H20 118.6 . . ?
C21 C20 H20 118.6 . . ?
C16 C21 C20 119.7(12) . . ?
C16 C21 C24 120.1(12) . . ?
C20 C21 C24 120.2(12) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 H25A 109.5 . . ?
N1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 H26A 109.5 . . ?
N1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C27 H27A 109.5 . . ?
N2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N2 C28 H28A 109.5 . . ?
N2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 C30 120.3(15) . . ?
N3 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C31 C30 C29 120.5(17) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 119.1(14) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
C31 C32 C33 119.7(16) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
N3 C33 C32 120.5(16) . . ?
N3 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
N6 Au2 P3 176.6(3) . . ?
N4 P3 N5 108.1(5) . . ?
N4 P3 C40 115.1(5) . . ?
N5 P3 C40 100.9(5) . . ?
N4 P3 Au2 106.4(4) . . ?
N5 P3 Au2 112.6(4) . . ?
C40 P3 Au2 113.7(4) . . ?
F11 P4 F9 176.0(9) . . ?
F11 P4 F10 94.5(11) . . ?
F9 P4 F10 89.5(10) . . ?
F11 P4 F7 90.0(7) . . ?
F9 P4 F7 90.4(7) . . ?
F10 P4 F7 88.5(8) . . ?
F11 P4 F12 88.4(9) . . ?
F9 P4 F12 87.6(7) . . ?
F10 P4 F12 177.1(10) . . ?
F7 P4 F12 91.6(8) . . ?
F11 P4 F8 89.6(7) . . ?
F9 P4 F8 90.1(7) . . ?
F10 P4 F8 91.2(7) . . ?
F7 P4 F8 179.5(8) . . ?
F12 P4 F8 88.7(7) . . ?
C64 N4 C65 112.6(10) . . ?
C64 N4 P3 123.3(9) . . ?
C65 N4 P3 123.2(9) . . ?
C66 N5 C67 113.6(11) . . ?
C66 N5 P3 115.2(9) . . ?
C67 N5 P3 124.6(9) . . ?
C72 N6 C68 117.8(11) . . ?
C72 N6 Au2 123.4(9) . . ?
C68 N6 Au2 118.6(9) . . ?
C45 C40 C41 118.2(10) . . ?
C45 C40 P3 117.2(8) . . ?
C41 C40 P3 124.6(9) . . ?
C42 C41 C40 119.4(11) . . ?
C42 C41 C46 115.6(10) . . ?
C40 C41 C46 124.9(11) . . ?
C41 C42 C43 121.3(11) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 H42 119.3 . . ?
C44 C43 C42 119.8(11) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C45 120.9(11) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C44 C45 C40 120.1(11) . . ?
C44 C45 C55 114.2(10) . . ?
C40 C45 C55 125.6(10) . . ?
C51 C46 C47 119.3(13) . . ?
C51 C46 C41 122.3(12) . . ?
C47 C46 C41 118.1(12) . . ?
C46 C47 C48 119.0(14) . . ?
C46 C47 C52 122.4(12) . . ?
C48 C47 C52 118.6(14) . . ?
C49 C48 C47 121.5(17) . . ?
C49 C48 H48 119.2 . . ?
C47 C48 H48 119.2 . . ?
C50 C49 C48 119.2(15) . . ?
C50 C49 C53 121(2) . . ?
C48 C49 C53 120(2) . . ?
C49 C50 C51 122.3(17) . . ?
C49 C50 H50 118.9 . . ?
C51 C50 H50 118.9 . . ?
C46 C51 C50 118.6(16) . . ?
C46 C51 C54 120.9(13) . . ?
C50 C51 C54 120.5(15) . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C60 C55 C56 118.7(11) . . ?
C60 C55 C45 122.4(11) . . ?
C56 C55 C45 118.2(10) . . ?
C57 C56 C55 119.6(10) . . ?
C57 C56 C61 119.5(11) . . ?
C55 C56 C61 120.9(10) . . ?
C56 C57 C58 123.3(11) . . ?
C56 C57 H57 118.3 . . ?
C58 C57 H57 118.3 . . ?
C59 C58 C57 116.2(11) . . ?
C59 C58 C62 121.1(12) . . ?
C57 C58 C62 122.7(12) . . ?
C58 C59 C60 122.8(11) . . ?
C58 C59 H59 118.6 . . ?
C60 C59 H59 118.6 . . ?
C55 C60 C59 119.4(12) . . ?
C55 C60 C63 121.3(12) . . ?
C59 C60 C63 119.3(11) . . ?
C56 C61 H61A 109.5 . . ?
C56 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C56 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C58 C62 H62A 109.5 . . ?
C58 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C58 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N4 C64 H64A 109.5 . . ?
N4 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
N4 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N4 C65 H65A 109.5 . . ?
N4 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N4 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N5 C66 H66A 109.5 . . ?
N5 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
N5 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N5 C67 H67A 109.5 . . ?
N5 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
N5 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N6 C68 C69 121.7(13) . . ?
N6 C68 H68 119.2 . . ?
C69 C68 H68 119.2 . . ?
C70 C69 C68 118.7(15) . . ?
C70 C69 H69 120.7 . . ?
C68 C69 H69 120.7 . . ?
C71 C70 C69 120.1(14) . . ?
C71 C70 H70 120.0 . . ?
C69 C70 H70 120.0 . . ?
C70 C71 C72 118.5(15) . . ?
C70 C71 H71 120.7 . . ?
C72 C71 H71 120.7 . . ?
N6 C72 C71 123.1(14) . . ?
N6 C72 H72 118.4 . . ?
C71 C72 H72 118.4 . . ?
Cl2 C35 Cl1 112.5(19) . . ?
Cl2 C35 H35A 109.1 . . ?
Cl1 C35 H35A 109.1 . . ?
Cl2 C35 H35B 109.1 . . ?
Cl1 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 P1 N1 C26 -63.1(10) . . . . ?
C1 P1 N1 C26 175.7(9) . . . . ?
Au1 P1 N1 C26 54.7(10) . . . . ?
N2 P1 N1 C25 88.3(12) . . . . ?
C1 P1 N1 C25 -32.9(12) . . . . ?
Au1 P1 N1 C25 -154.0(10) . . . . ?
N1 P1 N2 C28 141.1(10) . . . . ?
C1 P1 N2 C28 -105.9(10) . . . . ?
Au1 P1 N2 C28 20.7(11) . . . . ?
N1 P1 N2 C27 -29.2(11) . . . . ?
C1 P1 N2 C27 83.8(10) . . . . ?
Au1 P1 N2 C27 -149.5(8) . . . . ?
N2 P1 C1 C6 164.9(8) . . . . ?
N1 P1 C1 C6 -79.6(9) . . . . ?
Au1 P1 C1 C6 40.8(9) . . . . ?
N2 P1 C1 C2 -17.5(10) . . . . ?
N1 P1 C1 C2 98.0(9) . . . . ?
Au1 P1 C1 C2 -141.6(8) . . . . ?
C6 C1 C2 C3 4.4(15) . . . . ?
P1 C1 C2 C3 -173.2(8) . . . . ?
C6 C1 C2 C7 -169.3(10) . . . . ?
P1 C1 C2 C7 13.1(15) . . . . ?
C1 C2 C3 C4 -0.3(17) . . . . ?
C7 C2 C3 C4 173.9(11) . . . . ?
C2 C3 C4 C5 -5.2(19) . . . . ?
C3 C4 C5 C6 6.5(19) . . . . ?
C4 C5 C6 C1 -2.5(18) . . . . ?
C4 C5 C6 C16 -176.2(11) . . . . ?
C2 C1 C6 C5 -3.0(15) . . . . ?
P1 C1 C6 C5 174.7(9) . . . . ?
C2 C1 C6 C16 169.8(10) . . . . ?
P1 C1 C6 C16 -12.5(14) . . . . ?
C3 C2 C7 C12 -99.9(13) . . . . ?
C1 C2 C7 C12 74.0(15) . . . . ?
C3 C2 C7 C8 69.9(15) . . . . ?
C1 C2 C7 C8 -116.2(13) . . . . ?
C12 C7 C8 C9 -5.4(19) . . . . ?
C2 C7 C8 C9 -175.3(12) . . . . ?
C12 C7 C8 C13 176.0(13) . . . . ?
C2 C7 C8 C13 6(2) . . . . ?
C7 C8 C9 C10 0(2) . . . . ?
C13 C8 C9 C10 178.4(14) . . . . ?
C8 C9 C10 C11 4(2) . . . . ?
C8 C9 C10 C14 -176.0(15) . . . . ?
C9 C10 C11 C12 -2(2) . . . . ?
C14 C10 C11 C12 177.9(14) . . . . ?
C10 C11 C12 C7 -3(2) . . . . ?
C10 C11 C12 C15 176.5(13) . . . . ?
C8 C7 C12 C11 7.3(19) . . . . ?
C2 C7 C12 C11 177.1(12) . . . . ?
C8 C7 C12 C15 -172.6(13) . . . . ?
C2 C7 C12 C15 -2.8(18) . . . . ?
C5 C6 C16 C21 -85.1(14) . . . . ?
C1 C6 C16 C21 101.8(14) . . . . ?
C5 C6 C16 C17 85.1(13) . . . . ?
C1 C6 C16 C17 -88.1(14) . . . . ?
C21 C16 C17 C18 -2.9(17) . . . . ?
C6 C16 C17 C18 -173.4(11) . . . . ?
C21 C16 C17 C22 177.3(12) . . . . ?
C6 C16 C17 C22 6.7(17) . . . . ?
C16 C17 C18 C19 0.8(19) . . . . ?
C22 C17 C18 C19 -179.4(13) . . . . ?
C17 C18 C19 C20 1(2) . . . . ?
C17 C18 C19 C23 -180.0(13) . . . . ?
C18 C19 C20 C21 0(2) . . . . ?
C23 C19 C20 C21 -179.4(13) . . . . ?
C17 C16 C21 C20 3.5(17) . . . . ?
C6 C16 C21 C20 173.5(11) . . . . ?
C17 C16 C21 C24 -175.9(12) . . . . ?
C6 C16 C21 C24 -5.9(18) . . . . ?
C19 C20 C21 C16 -1.9(19) . . . . ?
C19 C20 C21 C24 177.4(13) . . . . ?
C33 N3 C29 C30 0(2) . . . . ?
Au1 N3 C29 C30 178.6(12) . . . . ?
N3 C29 C30 C31 4(3) . . . . ?
C29 C30 C31 C32 -5(3) . . . . ?
C30 C31 C32 C33 3(2) . . . . ?
C29 N3 C33 C32 -2(2) . . . . ?
Au1 N3 C33 C32 179.5(11) . . . . ?
C31 C32 C33 N3 1(2) . . . . ?
N5 P3 N4 C64 -27.7(11) . . . . ?
C40 P3 N4 C64 84.2(11) . . . . ?
Au2 P3 N4 C64 -148.9(9) . . . . ?
N5 P3 N4 C65 140.3(11) . . . . ?
C40 P3 N4 C65 -107.8(11) . . . . ?
Au2 P3 N4 C65 19.1(11) . . . . ?
N4 P3 N5 C66 -62.6(10) . . . . ?
C40 P3 N5 C66 176.3(9) . . . . ?
Au2 P3 N5 C66 54.7(10) . . . . ?
N4 P3 N5 C67 87.1(11) . . . . ?
C40 P3 N5 C67 -34.1(12) . . . . ?
Au2 P3 N5 C67 -155.6(9) . . . . ?
N4 P3 C40 C45 163.6(8) . . . . ?
N5 P3 C40 C45 -80.2(9) . . . . ?
Au2 P3 C40 C45 40.5(9) . . . . ?
N4 P3 C40 C41 -16.6(11) . . . . ?
N5 P3 C40 C41 99.5(10) . . . . ?
Au2 P3 C40 C41 -139.7(9) . . . . ?
C45 C40 C41 C42 6.8(16) . . . . ?
P3 C40 C41 C42 -173.0(9) . . . . ?
C45 C40 C41 C46 -169.8(11) . . . . ?
P3 C40 C41 C46 10.4(17) . . . . ?
C40 C41 C42 C43 -4.0(18) . . . . ?
C46 C41 C42 C43 172.9(11) . . . . ?
C41 C42 C43 C44 0.7(19) . . . . ?
C42 C43 C44 C45 -0.4(18) . . . . ?
C43 C44 C45 C40 3.4(17) . . . . ?
C43 C44 C45 C55 -173.0(11) . . . . ?
C41 C40 C45 C44 -6.5(16) . . . . ?
P3 C40 C45 C44 173.3(9) . . . . ?
C41 C40 C45 C55 169.4(11) . . . . ?
P3 C40 C45 C55 -10.8(15) . . . . ?
C42 C41 C46 C51 69.8(16) . . . . ?
C40 C41 C46 C51 -113.5(14) . . . . ?
C42 C41 C46 C47 -103.7(13) . . . . ?
C40 C41 C46 C47 73.0(16) . . . . ?
C51 C46 C47 C48 4.3(19) . . . . ?
C41 C46 C47 C48 177.9(12) . . . . ?
C51 C46 C47 C52 -173.7(13) . . . . ?
C41 C46 C47 C52 -0.1(19) . . . . ?
C46 C47 C48 C49 -2(2) . . . . ?
C52 C47 C48 C49 175.9(15) . . . . ?
C47 C48 C49 C50 -1(2) . . . . ?
C47 C48 C49 C53 176.0(16) . . . . ?
C48 C49 C50 C51 2(2) . . . . ?
C53 C49 C50 C51 -174.8(16) . . . . ?
C47 C46 C51 C50 -3.2(19) . . . . ?
C41 C46 C51 C50 -176.6(12) . . . . ?
C47 C46 C51 C54 176.0(13) . . . . ?
C41 C46 C51 C54 2.6(19) . . . . ?
C49 C50 C51 C46 0(2) . . . . ?
C49 C50 C51 C54 -179.2(15) . . . . ?
C44 C45 C55 C60 -83.8(14) . . . . ?
C40 C45 C55 C60 100.0(14) . . . . ?
C44 C45 C55 C56 86.5(13) . . . . ?
C40 C45 C55 C56 -89.6(14) . . . . ?
C60 C55 C56 C57 -2.1(17) . . . . ?
C45 C55 C56 C57 -172.8(11) . . . . ?
C60 C55 C56 C61 177.0(11) . . . . ?
C45 C55 C56 C61 6.4(16) . . . . ?
C55 C56 C57 C58 0.1(18) . . . . ?
C61 C56 C57 C58 -179.1(12) . . . . ?
C56 C57 C58 C59 0.9(18) . . . . ?
C56 C57 C58 C62 -179.1(13) . . . . ?
C57 C58 C59 C60 0.2(19) . . . . ?
C62 C58 C59 C60 -179.8(13) . . . . ?
C56 C55 C60 C59 3.1(17) . . . . ?
C45 C55 C60 C59 173.4(11) . . . . ?
C56 C55 C60 C63 -176.7(12) . . . . ?
C45 C55 C60 C63 -6.4(18) . . . . ?
C58 C59 C60 C55 -2.3(19) . . . . ?
C58 C59 C60 C63 177.6(12) . . . . ?
C72 N6 C68 C69 1(2) . . . . ?
Au2 N6 C68 C69 177.5(13) . . . . ?
N6 C68 C69 C70 -2(3) . . . . ?
C68 C69 C70 C71 2(3) . . . . ?
C69 C70 C71 C72 0(3) . . . . ?
C68 N6 C72 C71 0(2) . . . . ?
Au2 N6 C72 C71 -176.1(12) . . . . ?
C70 C71 C72 N6 0(3) . . . . ?

_refine_diff_density_max         0.967
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.107

