# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_dr159
_database_code_depnum_ccdc_archive 'CCDC 1414472'
_audit_update_record             
;
2015-07-22 deposited with the CCDC.
2015-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        '2,6-{Ph2PNMe}2(NC5H3)]CuBr '
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H29 Br Cu N3 P2'
_chemical_formula_weight         648.96

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.2941(5)
_cell_length_b                   11.2624(7)
_cell_length_c                   14.7425(9)
_cell_angle_alpha                83.4485(10)
_cell_angle_beta                 86.2809(9)
_cell_angle_gamma                68.4462(9)
_cell_volume                     1425.43(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9968
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      30.48

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      n/a
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_F_000             660
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    2.306
_shelx_estimated_absorpt_T_min   0.554
_shelx_estimated_absorpt_T_max   0.631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6367
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(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            18777
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_av_R_equivalents  0.0145
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.953
_diffrn_reflns_theta_max         30.488
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             8232
_reflns_number_gt                7263
_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       'APEX II, Bruker (2009)'
_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_reduction        'XPREP, Bruker (2009)'
_computing_structure_solution    'SHELXS-03 (Sheldrick, 2003)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL, Bruker (2004)'
_computing_publication_material  'SHELXTL, Bruker (2004)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0327P)²+0.3918P] 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         8232
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0242
_refine_ls_wR_factor_ref         0.0646
_refine_ls_wR_factor_gt          0.0626
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.48098(2) 0.41730(2) 0.24299(2) 0.02232(4) Uani 1 1 d . . . . .
Br1 Br 0.21255(2) 0.54297(2) 0.25481(2) 0.03627(5) Uani 1 1 d . . . . .
P1 P 0.62528(4) 0.51419(3) 0.16329(2) 0.02244(7) Uani 1 1 d . . . . .
P2 P 0.52868(4) 0.22439(3) 0.32040(2) 0.02303(7) Uani 1 1 d . . . . .
N1 N 0.61713(13) 0.42791(11) 0.34980(7) 0.0241(2) Uani 1 1 d . . . . .
N2 N 0.68661(14) 0.57183(11) 0.25059(8) 0.0274(2) Uani 1 1 d . . . . .
N3 N 0.55554(14) 0.26253(11) 0.42681(7) 0.0271(2) Uani 1 1 d . . . . .
C1 C 0.68794(15) 0.51264(13) 0.33870(9) 0.0247(2) Uani 1 1 d . . . . .
C2 C 0.75936(18) 0.53548(15) 0.41184(10) 0.0340(3) Uani 1 1 d . . . . .
H2A H 0.8082 0.5969 0.4050 0.041 Uiso 1 1 calc R U . . .
C3 C 0.75617(19) 0.46494(16) 0.49485(10) 0.0366(3) Uani 1 1 d . . . . .
H3A H 0.8012 0.4805 0.5461 0.044 Uiso 1 1 calc R U . . .
C4 C 0.68973(18) 0.37290(15) 0.50544(10) 0.0328(3) Uani 1 1 d . . . . .
H4A H 0.6902 0.3237 0.5623 0.039 Uiso 1 1 calc R U . . .
C5 C 0.62164(15) 0.35513(13) 0.42880(9) 0.0255(2) Uani 1 1 d . . . . .
C6 C 0.7640(2) 0.66477(16) 0.23295(12) 0.0387(3) Uani 1 1 d . . . . .
H6A H 0.7540 0.6987 0.1685 0.058 Uiso 1 1 calc R U . . .
H6B H 0.7158 0.7353 0.2714 0.058 Uiso 1 1 calc R U . . .
H6C H 0.8738 0.6225 0.2472 0.058 Uiso 1 1 calc R U . . .
C7 C 0.5638(2) 0.17668(16) 0.51028(10) 0.0390(3) Uani 1 1 d . . . . .
H7A H 0.5139 0.1162 0.5008 0.059 Uiso 1 1 calc R U . . .
H7B H 0.6724 0.1291 0.5254 0.059 Uiso 1 1 calc R U . . .
H7C H 0.5105 0.2272 0.5606 0.059 Uiso 1 1 calc R U . . .
C8 C 0.54085(15) 0.66170(13) 0.08937(9) 0.0261(2) Uani 1 1 d . . . . .
C9 C 0.41528(19) 0.75786(15) 0.12613(11) 0.0362(3) Uani 1 1 d . . . . .
H9A H 0.3778 0.7430 0.1862 0.043 Uiso 1 1 calc R U . . .
C10 C 0.3448(2) 0.87489(16) 0.07571(12) 0.0423(4) Uani 1 1 d . . . . .
H10A H 0.2615 0.9407 0.1019 0.051 Uiso 1 1 calc R U . . .
C11 C 0.3960(2) 0.89558(16) -0.01270(12) 0.0403(3) Uani 1 1 d . . . . .
H11A H 0.3483 0.9758 -0.0473 0.048 Uiso 1 1 calc R U . . .
C12 C 0.5164(2) 0.79957(17) -0.05045(11) 0.0407(4) Uani 1 1 d . . . . .
H12A H 0.5495 0.8132 -0.1118 0.049 Uiso 1 1 calc R U . . .
C13 C 0.59019(17) 0.68289(15) 0.00020(10) 0.0336(3) Uani 1 1 d . . . . .
H13A H 0.6742 0.6179 -0.0262 0.040 Uiso 1 1 calc R U . . .
C14 C 0.80349(15) 0.41896(13) 0.10724(9) 0.0263(3) Uani 1 1 d . . . . .
C15 C 0.79799(19) 0.37016(16) 0.02520(11) 0.0366(3) Uani 1 1 d . . . . .
H15A H 0.7025 0.3949 -0.0049 0.044 Uiso 1 1 calc R U . . .
C16 C 0.9319(2) 0.28545(18) -0.01250(12) 0.0453(4) Uani 1 1 d . . . . .
H16A H 0.9283 0.2542 -0.0692 0.054 Uiso 1 1 calc R U . . .
C17 C 1.0700(2) 0.24640(18) 0.03190(13) 0.0483(4) Uani 1 1 d . . . . .
H17A H 1.1612 0.1880 0.0061 0.058 Uiso 1 1 calc R U . . .
C18 C 1.07567(19) 0.29228(19) 0.11394(13) 0.0471(4) Uani 1 1 d . . . . .
H18A H 1.1708 0.2647 0.1447 0.056 Uiso 1 1 calc R U . . .
C19 C 0.94332(17) 0.37849(16) 0.15169(11) 0.0358(3) Uani 1 1 d . . . . .
H19A H 0.9482 0.4100 0.2081 0.043 Uiso 1 1 calc R U . . .
C20 C 0.37448(15) 0.16182(13) 0.34263(9) 0.0264(3) Uani 1 1 d . . . . .
C21 C 0.24122(18) 0.23310(15) 0.38953(12) 0.0378(3) Uani 1 1 d . . . . .
H21A H 0.2389 0.3059 0.4172 0.045 Uiso 1 1 calc R U . . .
C22 C 0.11186(19) 0.19850(17) 0.39609(13) 0.0424(4) Uani 1 1 d . . . . .
H22A H 0.0217 0.2474 0.4285 0.051 Uiso 1 1 calc R U . . .
C23 C 0.11404(18) 0.09303(17) 0.35557(11) 0.0387(3) Uani 1 1 d . . . . .
H23A H 0.0257 0.0692 0.3602 0.046 Uiso 1 1 calc R U . . .
C24 C 0.24539(18) 0.02245(15) 0.30827(11) 0.0346(3) Uani 1 1 d . . . . .
H24A H 0.2466 -0.0495 0.2799 0.042 Uiso 1 1 calc R U . . .
C25 C 0.37546(17) 0.05585(14) 0.30188(10) 0.0294(3) Uani 1 1 d . . . . .
H25A H 0.4654 0.0063 0.2696 0.035 Uiso 1 1 calc R U . . .
C26 C 0.70061(15) 0.08601(12) 0.29655(10) 0.0264(3) Uani 1 1 d . . . . .
C27 C 0.75806(18) -0.02788(14) 0.35381(11) 0.0340(3) Uani 1 1 d . . . . .
H27A H 0.7049 -0.0383 0.4096 0.041 Uiso 1 1 calc R U . . .
C28 C 0.89243(18) -0.12583(14) 0.32953(13) 0.0392(4) Uani 1 1 d . . . . .
H28A H 0.9326 -0.2021 0.3695 0.047 Uiso 1 1 calc R U . . .
C29 C 0.96835(18) -0.11267(16) 0.24697(13) 0.0418(4) Uani 1 1 d . . . . .
H29A H 1.0587 -0.1808 0.2297 0.050 Uiso 1 1 calc R U . . .
C30 C 0.91313(19) -0.00159(17) 0.19042(12) 0.0413(4) Uani 1 1 d . . . . .
H30A H 0.9656 0.0072 0.1341 0.050 Uiso 1 1 calc R U . . .
C31 C 0.78029(17) 0.09885(14) 0.21494(10) 0.0323(3) Uani 1 1 d . . . . .
H31A H 0.7440 0.1764 0.1758 0.039 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.1230(11) . ?
Cu1 P1 2.2245(4) . ?
Cu1 P2 2.2386(4) . ?
Cu1 Br1 2.3797(2) . ?
P1 N2 1.7207(12) . ?
P1 C14 1.8154(13) . ?
P1 C8 1.8174(14) . ?
P2 N3 1.7295(12) . ?
P2 C20 1.8128(13) . ?
P2 C26 1.8244(13) . ?
N1 C1 1.3350(17) . ?
N1 C5 1.3391(17) . ?
N2 C1 1.3893(17) . ?
N2 C6 1.4652(18) . ?
N3 C5 1.3950(18) . ?
N3 C7 1.4633(18) . ?
C1 C2 1.3969(19) . ?
C2 C3 1.386(2) . ?
C3 C4 1.379(2) . ?
C4 C5 1.3980(19) . ?
C8 C13 1.3878(19) . ?
C8 C9 1.397(2) . ?
C9 C10 1.387(2) . ?
C10 C11 1.382(2) . ?
C11 C12 1.378(2) . ?
C12 C13 1.391(2) . ?
C14 C19 1.390(2) . ?
C14 C15 1.396(2) . ?
C15 C16 1.388(2) . ?
C16 C17 1.378(3) . ?
C17 C18 1.380(3) . ?
C18 C19 1.387(2) . ?
C20 C25 1.3929(19) . ?
C20 C21 1.3934(19) . ?
C21 C22 1.388(2) . ?
C22 C23 1.382(2) . ?
C23 C24 1.383(2) . ?
C24 C25 1.387(2) . ?
C26 C31 1.3930(19) . ?
C26 C27 1.397(2) . ?
C27 C28 1.387(2) . ?
C28 C29 1.388(3) . ?
C29 C30 1.367(3) . ?
C30 C31 1.394(2) . ?

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 Cu1 P1 80.69(3) . . ?
N1 Cu1 P2 79.43(3) . . ?
P1 Cu1 P2 134.835(14) . . ?
N1 Cu1 Br1 115.17(3) . . ?
P1 Cu1 Br1 115.413(12) . . ?
P2 Cu1 Br1 109.736(11) . . ?
N2 P1 C14 104.01(6) . . ?
N2 P1 C8 100.19(6) . . ?
C14 P1 C8 106.90(6) . . ?
N2 P1 Cu1 99.78(4) . . ?
C14 P1 Cu1 119.69(4) . . ?
C8 P1 Cu1 122.15(4) . . ?
N3 P2 C20 102.67(6) . . ?
N3 P2 C26 105.67(6) . . ?
C20 P2 C26 105.14(6) . . ?
N3 P2 Cu1 98.45(4) . . ?
C20 P2 Cu1 120.00(5) . . ?
C26 P2 Cu1 121.87(5) . . ?
C1 N1 C5 121.62(12) . . ?
C1 N1 Cu1 119.24(9) . . ?
C5 N1 Cu1 119.00(9) . . ?
C1 N2 C6 118.23(12) . . ?
C1 N2 P1 118.94(9) . . ?
C6 N2 P1 121.84(10) . . ?
C5 N3 C7 116.86(12) . . ?
C5 N3 P2 116.88(9) . . ?
C7 N3 P2 122.84(10) . . ?
N1 C1 N2 115.15(11) . . ?
N1 C1 C2 120.71(13) . . ?
N2 C1 C2 124.13(13) . . ?
C3 C2 C1 117.30(14) . . ?
C4 C3 C2 122.13(13) . . ?
C3 C4 C5 117.06(13) . . ?
N1 C5 N3 114.74(12) . . ?
N1 C5 C4 120.95(13) . . ?
N3 C5 C4 124.31(13) . . ?
C13 C8 C9 119.03(13) . . ?
C13 C8 P1 124.70(11) . . ?
C9 C8 P1 116.25(10) . . ?
C10 C9 C8 120.60(14) . . ?
C11 C10 C9 119.88(15) . . ?
C12 C11 C10 119.81(15) . . ?
C11 C12 C13 120.77(15) . . ?
C8 C13 C12 119.86(14) . . ?
C19 C14 C15 119.13(13) . . ?
C19 C14 P1 120.32(11) . . ?
C15 C14 P1 119.88(11) . . ?
C16 C15 C14 120.05(15) . . ?
C17 C16 C15 120.33(16) . . ?
C16 C17 C18 119.92(15) . . ?
C17 C18 C19 120.38(17) . . ?
C18 C19 C14 120.17(15) . . ?
C25 C20 C21 118.95(13) . . ?
C25 C20 P2 121.43(10) . . ?
C21 C20 P2 118.82(11) . . ?
C22 C21 C20 120.52(15) . . ?
C23 C22 C21 120.11(15) . . ?
C22 C23 C24 119.72(14) . . ?
C23 C24 C25 120.55(14) . . ?
C24 C25 C20 120.16(13) . . ?
C31 C26 C27 118.80(13) . . ?
C31 C26 P2 115.86(10) . . ?
C27 C26 P2 125.32(11) . . ?
C28 C27 C26 120.27(15) . . ?
C27 C28 C29 120.17(15) . . ?
C30 C29 C28 120.01(14) . . ?
C29 C30 C31 120.43(16) . . ?
C26 C31 C30 120.27(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
C14 P1 N2 C1 -101.04(11) . . . . ?
C8 P1 N2 C1 148.52(10) . . . . ?
Cu1 P1 N2 C1 23.09(11) . . . . ?
C14 P1 N2 C6 67.39(13) . . . . ?
C8 P1 N2 C6 -43.06(13) . . . . ?
Cu1 P1 N2 C6 -168.49(11) . . . . ?
C20 P2 N3 C5 -156.37(10) . . . . ?
C26 P2 N3 C5 93.69(10) . . . . ?
Cu1 P2 N3 C5 -32.90(10) . . . . ?
C20 P2 N3 C7 45.20(13) . . . . ?
C26 P2 N3 C7 -64.74(13) . . . . ?
Cu1 P2 N3 C7 168.67(11) . . . . ?
C5 N1 C1 N2 173.77(12) . . . . ?
Cu1 N1 C1 N2 -10.59(15) . . . . ?
C5 N1 C1 C2 -5.1(2) . . . . ?
Cu1 N1 C1 C2 170.57(10) . . . . ?
C6 N2 C1 N1 -179.20(13) . . . . ?
P1 N2 C1 N1 -10.35(16) . . . . ?
C6 N2 C1 C2 -0.4(2) . . . . ?
P1 N2 C1 C2 168.44(11) . . . . ?
N1 C1 C2 C3 1.3(2) . . . . ?
N2 C1 C2 C3 -177.38(13) . . . . ?
C1 C2 C3 C4 1.9(2) . . . . ?
C2 C3 C4 C5 -1.4(2) . . . . ?
C1 N1 C5 N3 -173.86(11) . . . . ?
Cu1 N1 C5 N3 10.48(15) . . . . ?
C1 N1 C5 C4 5.5(2) . . . . ?
Cu1 N1 C5 C4 -170.11(10) . . . . ?
C7 N3 C5 N1 177.33(12) . . . . ?
P2 N3 C5 N1 17.58(15) . . . . ?
C7 N3 C5 C4 -2.1(2) . . . . ?
P2 N3 C5 C4 -161.80(11) . . . . ?
C3 C4 C5 N1 -2.2(2) . . . . ?
C3 C4 C5 N3 177.12(13) . . . . ?
N2 P1 C8 C13 119.40(13) . . . . ?
C14 P1 C8 C13 11.24(14) . . . . ?
Cu1 P1 C8 C13 -132.13(11) . . . . ?
N2 P1 C8 C9 -62.08(12) . . . . ?
C14 P1 C8 C9 -170.24(12) . . . . ?
Cu1 P1 C8 C9 46.39(13) . . . . ?
C13 C8 C9 C10 -2.6(2) . . . . ?
P1 C8 C9 C10 178.74(14) . . . . ?
C8 C9 C10 C11 1.9(3) . . . . ?
C9 C10 C11 C12 0.3(3) . . . . ?
C10 C11 C12 C13 -1.7(3) . . . . ?
C9 C8 C13 C12 1.2(2) . . . . ?
P1 C8 C13 C12 179.67(13) . . . . ?
C11 C12 C13 C8 1.0(3) . . . . ?
N2 P1 C14 C19 17.66(13) . . . . ?
C8 P1 C14 C19 123.10(12) . . . . ?
Cu1 P1 C14 C19 -92.46(12) . . . . ?
N2 P1 C14 C15 -171.80(12) . . . . ?
C8 P1 C14 C15 -66.35(13) . . . . ?
Cu1 P1 C14 C15 78.09(13) . . . . ?
C19 C14 C15 C16 -2.0(2) . . . . ?
P1 C14 C15 C16 -172.64(13) . . . . ?
C14 C15 C16 C17 1.7(3) . . . . ?
C15 C16 C17 C18 -0.4(3) . . . . ?
C16 C17 C18 C19 -0.6(3) . . . . ?
C17 C18 C19 C14 0.3(3) . . . . ?
C15 C14 C19 C18 1.0(2) . . . . ?
P1 C14 C19 C18 171.60(13) . . . . ?
N3 P2 C20 C25 -140.03(12) . . . . ?
C26 P2 C20 C25 -29.70(14) . . . . ?
Cu1 P2 C20 C25 112.28(11) . . . . ?
N3 P2 C20 C21 50.29(13) . . . . ?
C26 P2 C20 C21 160.63(12) . . . . ?
Cu1 P2 C20 C21 -57.39(14) . . . . ?
C25 C20 C21 C22 0.4(2) . . . . ?
P2 C20 C21 C22 170.38(14) . . . . ?
C20 C21 C22 C23 -0.3(3) . . . . ?
C21 C22 C23 C24 -0.2(3) . . . . ?
C22 C23 C24 C25 0.6(2) . . . . ?
C23 C24 C25 C20 -0.5(2) . . . . ?
C21 C20 C25 C24 0.0(2) . . . . ?
P2 C20 C25 C24 -169.70(11) . . . . ?
N3 P2 C26 C31 -125.22(11) . . . . ?
C20 P2 C26 C31 126.61(11) . . . . ?
Cu1 P2 C26 C31 -14.48(13) . . . . ?
N3 P2 C26 C27 53.44(14) . . . . ?
C20 P2 C26 C27 -54.72(14) . . . . ?
Cu1 P2 C26 C27 164.19(11) . . . . ?
C31 C26 C27 C28 0.2(2) . . . . ?
P2 C26 C27 C28 -178.40(12) . . . . ?
C26 C27 C28 C29 -1.8(2) . . . . ?
C27 C28 C29 C30 1.8(2) . . . . ?
C28 C29 C30 C31 -0.2(3) . . . . ?
C27 C26 C31 C30 1.3(2) . . . . ?
P2 C26 C31 C30 -179.94(12) . . . . ?
C29 C30 C31 C26 -1.3(2) . . . . ?

_refine_diff_density_max         0.497
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_dr162
_database_code_depnum_ccdc_archive 'CCDC 1414473'
_audit_update_record             
;
2015-07-22 deposited with the CCDC.
2015-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        '2,6-{Ph2PNMe}2(NC5H3)]CuOTf '
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H29 Cu F3 N3 O3 P2 S'
_chemical_formula_weight         718.12

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.5696(2)
_cell_length_b                   13.5271(3)
_cell_length_c                   14.0741(3)
_cell_angle_alpha                110.7287(10)
_cell_angle_beta                 105.7160(10)
_cell_angle_gamma                95.9328(10)
_cell_volume                     1599.57(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      n/a
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_F_000             736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.904
_shelx_estimated_absorpt_T_min   0.806
_shelx_estimated_absorpt_T_max   0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6793
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13846
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_av_R_equivalents  0.0114
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.804
_diffrn_reflns_theta_max         28.366
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             7828
_reflns_number_gt                7051
_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       'APEX II, Bruker (2009)'
_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_reduction        'XPREP, Bruker (2009)'
_computing_structure_solution    'SHELXS-03 (Sheldrick, 2003)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL, Bruker (2004)'
_computing_publication_material  'SHELXTL, Bruker (2004)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0483P)²+0.4307P] 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         7828
_refine_ls_number_parameters     436
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0833
_refine_ls_wR_factor_gt          0.0803
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.20318(2) 0.65417(2) 0.22821(2) 0.02677(6) Uani 1 1 d . . . . .
S1 S 0.14843(4) 0.75295(3) 0.46380(3) 0.03271(9) Uani 1 1 d . . . . .
P1 P 0.19741(4) 0.79807(3) 0.18585(3) 0.02835(8) Uani 1 1 d . . . . .
P2 P 0.29287(4) 0.50472(3) 0.20011(3) 0.02598(8) Uani 1 1 d . . . . .
F1 F 0.39168(17) 0.68612(17) 0.52338(13) 0.0879(5) Uani 1 1 d . . . . .
F2 F 0.32676(17) 0.78631(12) 0.65369(9) 0.0704(4) Uani 1 1 d . . . . .
F3 F 0.21153(19) 0.62046(11) 0.55888(11) 0.0696(4) Uani 1 1 d . . . . .
O1 O 0.11769(13) 0.66743(9) 0.35850(9) 0.0367(2) Uani 1 1 d . . . . .
O2 O 0.2362(2) 0.85276(12) 0.47876(12) 0.0639(4) Uani 1 1 d . . . . .
O3 O 0.02548(17) 0.75978(14) 0.50211(12) 0.0580(4) Uani 1 1 d . . . . .
N1 N 0.35723(15) 0.88256(10) 0.28479(11) 0.0321(3) Uani 1 1 d . . . . .
N2 N 0.42505(13) 0.72935(10) 0.30219(9) 0.0265(2) Uani 1 1 d . . . . .
N3 N 0.46734(14) 0.56216(10) 0.29477(10) 0.0315(3) Uani 1 1 d . . . . .
C1 C 0.3950(2) 0.99999(14) 0.31480(18) 0.0490(4) Uani 1 1 d . . . . .
H1A H 0.3099 1.0223 0.2775 0.074 Uiso 1 1 calc R U . . .
H1B H 0.4193 1.0380 0.3928 0.074 Uiso 1 1 calc R U . . .
H1C H 0.4810 1.0180 0.2941 0.074 Uiso 1 1 calc R U . . .
C2 C 0.46565(16) 0.83607(12) 0.33035(12) 0.0290(3) Uani 1 1 d . . . . .
C3 C 0.60774(19) 0.89390(14) 0.39911(14) 0.0399(4) Uani 1 1 d . . . . .
H3A H 0.6367 0.9699 0.4204 0.048 Uiso 1 1 calc R U . . .
C4 C 0.70558(19) 0.83612(15) 0.43547(14) 0.0416(4) Uani 1 1 d . . . . .
H4A H 0.8032 0.8738 0.4831 0.050 Uiso 1 1 calc R U . . .
C5 C 0.66567(17) 0.72601(14) 0.40465(13) 0.0363(3) Uani 1 1 d . . . . .
H5A H 0.7339 0.6872 0.4295 0.044 Uiso 1 1 calc R U . . .
C6 C 0.52093(16) 0.67348(12) 0.33536(11) 0.0274(3) Uani 1 1 d . . . . .
C7 C 0.5661(2) 0.49929(15) 0.33494(16) 0.0474(4) Uani 1 1 d . . . . .
H7A H 0.5162 0.4224 0.3006 0.071 Uiso 1 1 calc R U . . .
H7B H 0.6581 0.5089 0.3179 0.071 Uiso 1 1 calc R U . . .
H7C H 0.5901 0.5246 0.4131 0.071 Uiso 1 1 calc R U . . .
C8 C 0.06032(18) 0.88140(12) 0.19407(13) 0.0329(3) Uani 1 1 d . . . . .
C9 C 0.0288(2) 0.92158(14) 0.29015(15) 0.0404(4) Uani 1 1 d . . . . .
H9A H 0.0852 0.9112 0.3513 0.048 Uiso 1 1 calc R U . . .
C10 C -0.0851(2) 0.97667(15) 0.29611(18) 0.0486(4) Uani 1 1 d . . . . .
H10A H -0.1064 1.0042 0.3615 0.058 Uiso 1 1 calc R U . . .
C11 C -0.1674(2) 0.99159(18) 0.2076(2) 0.0612(6) Uani 1 1 d . . . . .
H11A H -0.2456 1.0290 0.2119 0.073 Uiso 1 1 calc R U . . .
C12 C -0.1365(3) 0.9524(2) 0.1127(2) 0.0680(7) Uani 1 1 d . . . . .
H12A H -0.1938 0.9626 0.0517 0.082 Uiso 1 1 calc R U . . .
C13 C -0.0221(2) 0.89794(17) 0.10591(16) 0.0506(5) Uani 1 1 d . . . . .
H13A H -0.0002 0.8720 0.0406 0.061 Uiso 1 1 calc R U . . .
C14 C 0.2395(6) 0.7919(4) 0.0636(3) 0.0398(13) Uani 0.5 1 d G U P A 1
C15 C 0.3566(6) 0.8638(4) 0.0661(3) 0.0662(18) Uani 0.5 1 d G U P A 1
H15 H 0.4147 0.9222 0.1319 0.079 Uiso 0.5 1 calc R U P A 1
C16 C 0.3887(5) 0.8503(4) -0.0278(4) 0.086(2) Uani 0.5 1 d G U P A 1
H16 H 0.4687 0.8994 -0.0261 0.103 Uiso 0.5 1 calc R U P A 1
C17 C 0.3037(6) 0.7649(4) -0.1240(3) 0.0735(18) Uani 0.5 1 d G U P A 1
H17 H 0.3256 0.7557 -0.1881 0.088 Uiso 0.5 1 calc R U P A 1
C18 C 0.1866(5) 0.6930(4) -0.1265(3) 0.0676(17) Uani 0.5 1 d G U P A 1
H18 H 0.1285 0.6347 -0.1922 0.081 Uiso 0.5 1 calc R U P A 1
C19 C 0.1545(5) 0.7065(4) -0.0326(4) 0.0541(14) Uani 0.5 1 d G U P A 1
H19 H 0.0745 0.6574 -0.0343 0.065 Uiso 0.5 1 calc R U P A 1
C14' C 0.2163(6) 0.7721(4) 0.0550(3) 0.0379(13) Uani 0.5 1 d G U P A 2
C15' C 0.2874(6) 0.8516(3) 0.0324(3) 0.0622(16) Uani 0.5 1 d G U P A 2
H15' H 0.3271 0.9231 0.0862 0.075 Uiso 0.5 1 calc R U P A 2
C16' C 0.3005(6) 0.8266(3) -0.0691(4) 0.0767(18) Uani 0.5 1 d G U P A 2
H16' H 0.3491 0.8810 -0.0846 0.092 Uiso 0.5 1 calc R U P A 2
C17' C 0.2425(6) 0.7220(4) -0.1478(3) 0.0624(16) Uani 0.5 1 d G U P A 2
H17' H 0.2514 0.7049 -0.2172 0.075 Uiso 0.5 1 calc R U P A 2
C18' C 0.1713(5) 0.6425(3) -0.1252(3) 0.0616(15) Uani 0.5 1 d G U P A 2
H18' H 0.1317 0.5710 -0.1790 0.074 Uiso 0.5 1 calc R U P A 2
C19' C 0.1582(5) 0.6675(3) -0.0237(4) 0.0487(12) Uani 0.5 1 d G U P A 2
H19' H 0.1096 0.6132 -0.0082 0.058 Uiso 0.5 1 calc R U P A 2
C20 C 0.23184(18) 0.39300(12) 0.23332(12) 0.0336(3) Uani 1 1 d . . . . .
C21 C 0.1830(2) 0.41815(16) 0.32173(15) 0.0443(4) Uani 1 1 d . . . . .
H21A H 0.1814 0.4911 0.3612 0.053 Uiso 1 1 calc R U . . .
C22 C 0.1366(3) 0.33716(19) 0.35252(17) 0.0566(5) Uani 1 1 d . . . . .
H22A H 0.1049 0.3549 0.4138 0.068 Uiso 1 1 calc R U . . .
C23 C 0.1364(3) 0.23192(19) 0.2948(2) 0.0676(7) Uani 1 1 d . . . . .
H23A H 0.1046 0.1766 0.3160 0.081 Uiso 1 1 calc R U . . .
C24 C 0.1820(3) 0.20590(17) 0.2063(2) 0.0719(7) Uani 1 1 d . . . . .
H24A H 0.1806 0.1324 0.1660 0.086 Uiso 1 1 calc R U . . .
C25 C 0.2305(3) 0.28627(15) 0.17501(16) 0.0526(5) Uani 1 1 d . . . . .
H25A H 0.2624 0.2679 0.1139 0.063 Uiso 1 1 calc R U . . .
C26 C 0.31799(17) 0.43779(12) 0.07122(12) 0.0306(3) Uani 1 1 d . . . . .
C27 C 0.4447(3) 0.4028(2) 0.05875(17) 0.0637(6) Uani 1 1 d . . . . .
H27A H 0.5288 0.4175 0.1201 0.076 Uiso 1 1 calc R U . . .
C28 C 0.4492(3) 0.3462(3) -0.0436(2) 0.0809(9) Uani 1 1 d . . . . .
H28A H 0.5369 0.3224 -0.0517 0.097 Uiso 1 1 calc R U . . .
C29 C 0.3302(3) 0.32429(17) -0.13272(17) 0.0546(5) Uani 1 1 d . . . . .
H29A H 0.3337 0.2832 -0.2022 0.066 Uiso 1 1 calc R U . . .
C30 C 0.2068(2) 0.36134(19) -0.12187(15) 0.0544(5) Uani 1 1 d . . . . .
H30A H 0.1242 0.3477 -0.1839 0.065 Uiso 1 1 calc R U . . .
C31 C 0.20093(19) 0.41938(18) -0.01972(14) 0.0469(4) Uani 1 1 d . . . . .
H31A H 0.1150 0.4466 -0.0127 0.056 Uiso 1 1 calc R U . . .
C32 C 0.2774(2) 0.70948(18) 0.55416(14) 0.0476(4) Uani 1 1 d . . . . .


_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
Cu1 N2 2.0574(12) . ?
Cu1 O1 2.1620(11) . ?
Cu1 P2 2.2264(4) . ?
Cu1 P1 2.2301(4) . ?
S1 O3 1.4193(14) . ?
S1 O2 1.4288(14) . ?
S1 O1 1.4495(11) . ?
S1 C32 1.821(2) . ?
P1 N1 1.7154(14) . ?
P1 C14' 1.811(3) . ?
P1 C8 1.8168(15) . ?
P1 C14 1.846(3) . ?
P2 N3 1.7205(13) . ?
P2 C26 1.8129(15) . ?
P2 C20 1.8189(15) . ?
F1 C32 1.310(2) . ?
F2 C32 1.332(2) . ?
F3 C32 1.332(3) . ?
N1 C2 1.3939(19) . ?
N1 C1 1.468(2) . ?
N2 C2 1.3370(19) . ?
N2 C6 1.3387(18) . ?
N3 C6 1.3892(19) . ?
N3 C7 1.468(2) . ?
C2 C3 1.389(2) . ?
C3 C4 1.387(3) . ?
C4 C5 1.374(3) . ?
C5 C6 1.396(2) . ?
C8 C13 1.384(2) . ?
C8 C9 1.396(2) . ?
C9 C10 1.387(2) . ?
C10 C11 1.376(3) . ?
C11 C12 1.376(3) . ?
C12 C13 1.387(3) . ?
C14 C15 1.3900 . ?
C14 C19 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
C14' C15' 1.3900 . ?
C14' C19' 1.3900 . ?
C15' C16' 1.3900 . ?
C16' C17' 1.3900 . ?
C17' C18' 1.3900 . ?
C18' C19' 1.3900 . ?
C20 C25 1.382(2) . ?
C20 C21 1.390(2) . ?
C21 C22 1.387(3) . ?
C22 C23 1.366(3) . ?
C23 C24 1.372(4) . ?
C24 C25 1.391(3) . ?
C26 C31 1.377(2) . ?
C26 C27 1.378(2) . ?
C27 C28 1.387(3) . ?
C28 C29 1.360(4) . ?
C29 C30 1.355(3) . ?
C30 C31 1.393(2) . ?

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 Cu1 O1 104.97(5) . . ?
N2 Cu1 P2 82.72(4) . . ?
O1 Cu1 P2 103.86(3) . . ?
N2 Cu1 P1 81.53(3) . . ?
O1 Cu1 P1 112.74(3) . . ?
P2 Cu1 P1 142.757(16) . . ?
O3 S1 O2 116.80(11) . . ?
O3 S1 O1 114.64(9) . . ?
O2 S1 O1 113.66(8) . . ?
O3 S1 C32 103.60(9) . . ?
O2 S1 C32 101.86(10) . . ?
O1 S1 C32 103.79(8) . . ?
N1 P1 C14' 109.60(17) . . ?
N1 P1 C8 103.66(7) . . ?
C14' P1 C8 104.53(17) . . ?
N1 P1 C14 101.13(17) . . ?
C8 P1 C14 104.04(17) . . ?
N1 P1 Cu1 98.39(4) . . ?
C14' P1 Cu1 112.74(15) . . ?
C8 P1 Cu1 126.61(5) . . ?
C14 P1 Cu1 118.53(16) . . ?
N3 P2 C26 107.21(7) . . ?
N3 P2 C20 101.72(7) . . ?
C26 P2 C20 103.60(7) . . ?
N3 P2 Cu1 98.20(4) . . ?
C26 P2 Cu1 118.19(5) . . ?
C20 P2 Cu1 125.17(6) . . ?
S1 O1 Cu1 132.43(7) . . ?
C2 N1 C1 117.59(14) . . ?
C2 N1 P1 118.24(10) . . ?
C1 N1 P1 123.70(12) . . ?
C2 N2 C6 121.54(13) . . ?
C2 N2 Cu1 119.06(10) . . ?
C6 N2 Cu1 118.60(10) . . ?
C6 N3 C7 117.11(13) . . ?
C6 N3 P2 119.47(10) . . ?
C7 N3 P2 123.41(11) . . ?
N2 C2 C3 120.94(14) . . ?
N2 C2 N1 115.36(13) . . ?
C3 C2 N1 123.69(14) . . ?
C4 C3 C2 117.29(15) . . ?
C5 C4 C3 122.02(15) . . ?
C4 C5 C6 117.39(15) . . ?
N2 C6 N3 115.70(13) . . ?
N2 C6 C5 120.77(14) . . ?
N3 C6 C5 123.52(14) . . ?
C13 C8 C9 119.39(15) . . ?
C13 C8 P1 122.07(13) . . ?
C9 C8 P1 118.29(12) . . ?
C10 C9 C8 119.89(17) . . ?
C11 C10 C9 120.20(18) . . ?
C10 C11 C12 120.13(18) . . ?
C11 C12 C13 120.3(2) . . ?
C8 C13 C12 120.09(19) . . ?
C15 C14 C19 120.0 . . ?
C15 C14 P1 122.8(3) . . ?
C19 C14 P1 117.0(3) . . ?
C16 C15 C14 120.0 . . ?
C15 C16 C17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C17 C18 C19 120.0 . . ?
C18 C19 C14 120.0 . . ?
C15' C14' C19' 120.0 . . ?
C15' C14' P1 122.5(3) . . ?
C19' C14' P1 117.5(3) . . ?
C16' C15' C14' 120.0 . . ?
C17' C16' C15' 120.0 . . ?
C18' C17' C16' 120.0 . . ?
C19' C18' C17' 120.0 . . ?
C18' C19' C14' 120.0 . . ?
C25 C20 C21 119.32(16) . . ?
C25 C20 P2 123.53(14) . . ?
C21 C20 P2 117.15(13) . . ?
C22 C21 C20 120.27(19) . . ?
C23 C22 C21 120.0(2) . . ?
C22 C23 C24 120.22(19) . . ?
C23 C24 C25 120.5(2) . . ?
C20 C25 C24 119.7(2) . . ?
C31 C26 C27 118.38(16) . . ?
C31 C26 P2 117.24(12) . . ?
C27 C26 P2 124.37(13) . . ?
C26 C27 C28 119.9(2) . . ?
C29 C28 C27 121.1(2) . . ?
C30 C29 C28 119.66(18) . . ?
C29 C30 C31 119.97(19) . . ?
C26 C31 C30 120.89(17) . . ?
F1 C32 F3 106.40(18) . . ?
F1 C32 F2 108.84(18) . . ?
F3 C32 F2 107.27(15) . . ?
F1 C32 S1 112.46(13) . . ?
F3 C32 S1 111.31(14) . . ?
F2 C32 S1 110.33(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
O3 S1 O1 Cu1 147.90(10) . . . . ?
O2 S1 O1 Cu1 9.96(14) . . . . ?
C32 S1 O1 Cu1 -99.83(11) . . . . ?
C14' P1 N1 C2 -94.54(19) . . . . ?
C8 P1 N1 C2 154.32(11) . . . . ?
C14 P1 N1 C2 -98.1(2) . . . . ?
Cu1 P1 N1 C2 23.32(11) . . . . ?
C14' P1 N1 C1 77.4(2) . . . . ?
C8 P1 N1 C1 -33.76(15) . . . . ?
C14 P1 N1 C1 73.8(2) . . . . ?
Cu1 P1 N1 C1 -164.76(13) . . . . ?
C26 P2 N3 C6 104.78(12) . . . . ?
C20 P2 N3 C6 -146.82(12) . . . . ?
Cu1 P2 N3 C6 -18.20(12) . . . . ?
C26 P2 N3 C7 -74.20(15) . . . . ?
C20 P2 N3 C7 34.19(16) . . . . ?
Cu1 P2 N3 C7 162.82(14) . . . . ?
C6 N2 C2 C3 -2.8(2) . . . . ?
Cu1 N2 C2 C3 166.77(12) . . . . ?
C6 N2 C2 N1 176.28(13) . . . . ?
Cu1 N2 C2 N1 -14.19(16) . . . . ?
C1 N1 C2 N2 178.77(14) . . . . ?
P1 N1 C2 N2 -8.81(17) . . . . ?
C1 N1 C2 C3 -2.2(2) . . . . ?
P1 N1 C2 C3 170.20(13) . . . . ?
N2 C2 C3 C4 1.1(2) . . . . ?
N1 C2 C3 C4 -177.89(15) . . . . ?
C2 C3 C4 C5 0.6(3) . . . . ?
C3 C4 C5 C6 -0.6(3) . . . . ?
C2 N2 C6 N3 -176.03(13) . . . . ?
Cu1 N2 C6 N3 14.39(16) . . . . ?
C2 N2 C6 C5 2.8(2) . . . . ?
Cu1 N2 C6 C5 -166.83(11) . . . . ?
C7 N3 C6 N2 -176.11(15) . . . . ?
P2 N3 C6 N2 4.84(17) . . . . ?
C7 N3 C6 C5 5.1(2) . . . . ?
P2 N3 C6 C5 -173.90(12) . . . . ?
C4 C5 C6 N2 -1.0(2) . . . . ?
C4 C5 C6 N3 177.63(15) . . . . ?
N1 P1 C8 C13 124.95(16) . . . . ?
C14' P1 C8 C13 10.1(2) . . . . ?
C14 P1 C8 C13 19.6(2) . . . . ?
Cu1 P1 C8 C13 -123.48(15) . . . . ?
N1 P1 C8 C9 -60.83(14) . . . . ?
C14' P1 C8 C9 -175.6(2) . . . . ?
C14 P1 C8 C9 -166.2(2) . . . . ?
Cu1 P1 C8 C9 50.73(16) . . . . ?
C13 C8 C9 C10 0.5(3) . . . . ?
P1 C8 C9 C10 -173.85(14) . . . . ?
C8 C9 C10 C11 0.2(3) . . . . ?
C9 C10 C11 C12 -0.3(3) . . . . ?
C10 C11 C12 C13 -0.2(4) . . . . ?
C9 C8 C13 C12 -1.1(3) . . . . ?
P1 C8 C13 C12 173.07(19) . . . . ?
C11 C12 C13 C8 0.9(4) . . . . ?
N1 P1 C14 C15 -14.2(3) . . . . ?
C8 P1 C14 C15 93.1(3) . . . . ?
Cu1 P1 C14 C15 -120.2(2) . . . . ?
N1 P1 C14 C19 161.6(2) . . . . ?
C8 P1 C14 C19 -91.1(3) . . . . ?
Cu1 P1 C14 C19 55.5(3) . . . . ?
C19 C14 C15 C16 0.0 . . . . ?
P1 C14 C15 C16 175.6(4) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C14 0.0 . . . . ?
C15 C14 C19 C18 0.0 . . . . ?
P1 C14 C19 C18 -175.9(4) . . . . ?
N1 P1 C14' C15' -38.6(3) . . . . ?
C8 P1 C14' C15' 72.0(3) . . . . ?
Cu1 P1 C14' C15' -147.1(2) . . . . ?
N1 P1 C14' C19' 140.5(2) . . . . ?
C8 P1 C14' C19' -109.0(2) . . . . ?
Cu1 P1 C14' C19' 32.0(3) . . . . ?
C19' C14' C15' C16' 0.0 . . . . ?
P1 C14' C15' C16' 179.0(4) . . . . ?
C14' C15' C16' C17' 0.0 . . . . ?
C15' C16' C17' C18' 0.0 . . . . ?
C16' C17' C18' C19' 0.0 . . . . ?
C17' C18' C19' C14' 0.0 . . . . ?
C15' C14' C19' C18' 0.0 . . . . ?
P1 C14' C19' C18' -179.1(4) . . . . ?
N3 P2 C20 C25 -103.04(17) . . . . ?
C26 P2 C20 C25 8.12(18) . . . . ?
Cu1 P2 C20 C25 148.03(15) . . . . ?
N3 P2 C20 C21 77.66(14) . . . . ?
C26 P2 C20 C21 -171.18(13) . . . . ?
Cu1 P2 C20 C21 -31.27(16) . . . . ?
C25 C20 C21 C22 1.5(3) . . . . ?
P2 C20 C21 C22 -179.19(16) . . . . ?
C20 C21 C22 C23 -1.1(3) . . . . ?
C21 C22 C23 C24 0.0(4) . . . . ?
C22 C23 C24 C25 0.7(4) . . . . ?
C21 C20 C25 C24 -0.8(3) . . . . ?
P2 C20 C25 C24 179.94(19) . . . . ?
C23 C24 C25 C20 -0.3(4) . . . . ?
N3 P2 C26 C31 -157.83(14) . . . . ?
C20 P2 C26 C31 95.10(15) . . . . ?
Cu1 P2 C26 C31 -48.23(16) . . . . ?
N3 P2 C26 C27 23.4(2) . . . . ?
C20 P2 C26 C27 -83.70(19) . . . . ?
Cu1 P2 C26 C27 132.97(17) . . . . ?
C31 C26 C27 C28 -2.9(4) . . . . ?
P2 C26 C27 C28 175.9(2) . . . . ?
C26 C27 C28 C29 0.0(5) . . . . ?
C27 C28 C29 C30 2.3(4) . . . . ?
C28 C29 C30 C31 -1.5(4) . . . . ?
C27 C26 C31 C30 3.7(3) . . . . ?
P2 C26 C31 C30 -175.18(16) . . . . ?
C29 C30 C31 C26 -1.5(3) . . . . ?
O3 S1 C32 F1 172.40(17) . . . . ?
O2 S1 C32 F1 -65.95(19) . . . . ?
O1 S1 C32 F1 52.33(18) . . . . ?
O3 S1 C32 F3 53.10(16) . . . . ?
O2 S1 C32 F3 174.75(14) . . . . ?
O1 S1 C32 F3 -66.97(14) . . . . ?
O3 S1 C32 F2 -65.87(16) . . . . ?
O2 S1 C32 F2 55.78(16) . . . . ?
O1 S1 C32 F2 174.06(13) . . . . ?

_refine_diff_density_max         0.595
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.053

####################################################################### 
# 
# 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_dr141
_database_code_depnum_ccdc_archive 'CCDC 1414474'
_audit_update_record             
;
2015-07-22 deposited with the CCDC.
2015-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        '2,6-{Ph2PNMe}2(NC5H3)]AgOTf '
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H29 Ag F3 N3 O3 P2 S'
_chemical_formula_weight         762.45

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'
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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.3561(3)
_cell_length_b                   10.9493(4)
_cell_length_c                   16.0927(6)
_cell_angle_alpha                100.4111(16)
_cell_angle_beta                 95.3133(16)
_cell_angle_gamma                96.2905(17)
_cell_volume                     1600.99(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9950
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      28.31

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      n/a
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_F_000             772
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.851
_shelx_estimated_absorpt_T_min   0.855
_shelx_estimated_absorpt_T_max   0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6524
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'

_exptl_special_details           
; 
 Data collection is performed with four batch runs at phi = 0.00 deg 
 (600 frames), at phi = 90.00 deg (600 frames), at phi = 180.00 deg 
 (600 frames), and at phi = 270.00 deg (600 frames). 
 A fifth batch run is collected at phi = 0.00 deg (50 frames) to monitor 
 crystal and diffractometer stability. Frame width = 0.30 deg in omega. 
 Data is merged, corrected for decay (if any), and treated with multi-scan 
 absorption corrections (if required). All symmetry-equivalent reflections 
 are merged for centrosymmetric data. 
 Friedel pairs are not merged for noncentrosymmetric data. 
;

_diffrn_ambient_temperature      200(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            15928
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.295
_diffrn_reflns_theta_max         28.327
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             7833
_reflns_number_gt                7174
_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       'APEX II, Bruker (2009)'
_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_reduction        'XPREP, Bruker (2009)'
_computing_structure_solution    'SHELXS-03 (Sheldrick, 2003)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXTL, Bruker (2004)'
_computing_publication_material  'SHELXTL, Bruker (2004)'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1049P)²+1.1217P] 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         7833
_refine_ls_number_parameters     433
_refine_ls_number_restraints     184
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1359
_refine_ls_wR_factor_gt          0.1302
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag -0.03167(2) 0.08014(2) 0.69477(2) 0.03467(9) Uani 1 1 d . . . . .
F1 F 0.0380(3) -0.2036(3) 0.7510(3) 0.0965(10) Uani 1 1 d . . . . .
P1 P -0.02847(7) 0.24226(6) 0.82486(4) 0.02913(14) Uani 1 1 d . . . . .
P2 P 0.19528(7) 0.04693(8) 0.63234(4) 0.03682(16) Uani 1 1 d . . . . .
F2 F -0.1106(4) -0.3503(3) 0.6694(2) 0.0937(10) Uani 1 1 d . . . . .
O1 O -0.2070(3) -0.1007(2) 0.68126(16) 0.0508(5) Uani 1 1 d D U . . .
S1 S -0.2013(5) -0.1535(4) 0.7617(2) 0.0577(9) Uani 0.5 1 d D U P A 1
O2 O -0.1723(10) -0.0801(7) 0.8357(4) 0.066(2) Uani 0.5 1 d D U P A 1
O3 O -0.3527(10) -0.2415(9) 0.7509(7) 0.086(3) Uani 0.5 1 d D U P A 1
S1' S -0.2387(3) -0.1755(3) 0.7423(2) 0.0378(6) Uani 0.5 1 d D U P A 2
O2' O -0.2466(12) -0.1112(9) 0.8237(4) 0.085(3) Uani 0.5 1 d D U P A 2
O3' O -0.3691(9) -0.2801(9) 0.7064(7) 0.089(3) Uani 0.5 1 d D U P A 2
F3 F -0.0904(4) -0.3348(3) 0.8055(2) 0.0939(10) Uani 1 1 d . . . . .
N1 N 0.1901(2) 0.0928(2) 0.81473(14) 0.0326(4) Uani 1 1 d . . . . .
N2 N 0.3103(2) 0.0013(3) 0.70593(15) 0.0397(5) Uani 1 1 d . . . . .
N3 N 0.0502(2) 0.1893(2) 0.90980(13) 0.0337(4) Uani 1 1 d . . . . .
C1 C 0.2844(3) 0.0133(3) 0.79072(17) 0.0333(5) Uani 1 1 d . . . . .
C2 C 0.3538(3) -0.0489(3) 0.84752(19) 0.0371(5) Uani 1 1 d . . . . .
H2A H 0.4234 -0.1026 0.8305 0.045 Uiso 1 1 calc R U . . .
C3 C 0.3172(3) -0.0293(3) 0.92979(19) 0.0396(6) Uani 1 1 d . . . . .
H3A H 0.3619 -0.0715 0.9698 0.047 Uiso 1 1 calc R U . . .
C4 C 0.2174(3) 0.0499(3) 0.95558(17) 0.0383(5) Uani 1 1 d . . . . .
H4A H 0.1938 0.0640 1.0124 0.046 Uiso 1 1 calc R U . . .
C5 C 0.1528(3) 0.1083(2) 0.89355(15) 0.0303(5) Uani 1 1 d . . . . .
C6 C 0.4407(3) -0.0517(4) 0.6815(2) 0.0534(8) Uani 1 1 d . . . . .
H6A H 0.4939 -0.0721 0.7314 0.080 Uiso 1 1 calc R U . . .
H6B H 0.5022 0.0096 0.6586 0.080 Uiso 1 1 calc R U . . .
H6C H 0.4132 -0.1278 0.6380 0.080 Uiso 1 1 calc R U . . .
C7 C 0.0259(3) 0.2322(3) 0.99859(17) 0.0423(6) Uani 1 1 d . . . . .
H7A H 0.0826 0.1886 1.0355 0.063 Uiso 1 1 calc R U . . .
H7B H -0.0772 0.2139 1.0045 0.063 Uiso 1 1 calc R U . . .
H7C H 0.0560 0.3226 1.0150 0.063 Uiso 1 1 calc R U . . .
C8 C 0.1998(3) -0.0770(3) 0.54092(19) 0.0438(6) Uani 1 1 d . . . . .
C9 C 0.2687(3) -0.0634(4) 0.4687(2) 0.0526(8) Uani 1 1 d . . . . .
H9A H 0.3138 0.0165 0.4634 0.063 Uiso 1 1 calc R U . . .
C10 C 0.2708(4) -0.1672(5) 0.4047(2) 0.0622(10) Uani 1 1 d . . . . .
H10A H 0.3172 -0.1576 0.3558 0.075 Uiso 1 1 calc R U . . .
C11 C 0.2072(5) -0.2821(5) 0.4116(3) 0.0738(12) Uani 1 1 d . . . . .
H11A H 0.2110 -0.3525 0.3679 0.089 Uiso 1 1 calc R U . . .
C12 C 0.1370(6) -0.2974(5) 0.4817(3) 0.0802(13) Uani 1 1 d . . . . .
H12A H 0.0934 -0.3778 0.4868 0.096 Uiso 1 1 calc R U . . .
C13 C 0.1310(5) -0.1928(4) 0.5451(3) 0.0647(10) Uani 1 1 d . . . . .
H13A H 0.0786 -0.2021 0.5919 0.078 Uiso 1 1 calc R U . . .
C14 C 0.2941(3) 0.1878(3) 0.61023(18) 0.0434(6) Uani 1 1 d . . . . .
C15 C 0.4002(3) 0.2587(4) 0.6717(2) 0.0494(7) Uani 1 1 d . . . . .
H15A H 0.4268 0.2293 0.7223 0.059 Uiso 1 1 calc R U . . .
C16 C 0.4671(4) 0.3721(4) 0.6589(3) 0.0628(9) Uani 1 1 d . . . . .
H16A H 0.5399 0.4202 0.7007 0.075 Uiso 1 1 calc R U . . .
C17 C 0.4284(6) 0.4155(5) 0.5857(3) 0.0797(13) Uani 1 1 d . . . . .
H17A H 0.4748 0.4932 0.5772 0.096 Uiso 1 1 calc R U . . .
C18 C 0.3243(6) 0.3477(5) 0.5259(3) 0.0822(15) Uani 1 1 d . . . . .
H18A H 0.2982 0.3781 0.4757 0.099 Uiso 1 1 calc R U . . .
C19 C 0.2547(5) 0.2326(4) 0.5375(2) 0.0611(9) Uani 1 1 d . . . . .
H19A H 0.1809 0.1859 0.4957 0.073 Uiso 1 1 calc R U . . .
C20 C -0.1925(3) 0.2961(2) 0.86266(16) 0.0316(5) Uani 1 1 d . . . . .
C21 C -0.3018(3) 0.2076(3) 0.87836(18) 0.0379(5) Uani 1 1 d . . . . .
H21A H -0.2862 0.1225 0.8744 0.045 Uiso 1 1 calc R U . . .
C22 C -0.4319(3) 0.2449(3) 0.8996(2) 0.0435(6) Uani 1 1 d . . . . .
H22A H -0.5049 0.1853 0.9117 0.052 Uiso 1 1 calc R U . . .
C23 C -0.4581(3) 0.3677(3) 0.9037(2) 0.0510(7) Uani 1 1 d . . . . .
H23A H -0.5485 0.3920 0.9179 0.061 Uiso 1 1 calc R U . . .
C24 C -0.3527(4) 0.4539(3) 0.8871(2) 0.0518(7) Uani 1 1 d . . . . .
H24A H -0.3708 0.5380 0.8892 0.062 Uiso 1 1 calc R U . . .
C25 C -0.2190(3) 0.4197(3) 0.8672(2) 0.0422(6) Uani 1 1 d . . . . .
H25A H -0.1459 0.4806 0.8567 0.051 Uiso 1 1 calc R U . . .
C26 C 0.0856(3) 0.3853(2) 0.81898(17) 0.0337(5) Uani 1 1 d . . . . .
C27 C 0.1552(3) 0.4682(3) 0.8908(2) 0.0452(6) Uani 1 1 d . . . . .
H27A H 0.1428 0.4512 0.9457 0.054 Uiso 1 1 calc R U . . .
C28 C 0.2421(4) 0.5750(3) 0.8831(3) 0.0604(9) Uani 1 1 d . . . . .
H28A H 0.2882 0.6315 0.9326 0.072 Uiso 1 1 calc R U . . .
C29 C 0.2619(5) 0.5997(4) 0.8041(3) 0.0693(11) Uani 1 1 d . . . . .
H29A H 0.3227 0.6726 0.7988 0.083 Uiso 1 1 calc R U . . .
C30 C 0.1934(6) 0.5186(4) 0.7326(3) 0.0685(11) Uani 1 1 d . . . . .
H30A H 0.2073 0.5360 0.6779 0.082 Uiso 1 1 calc R U . . .
C31 C 0.1045(4) 0.4120(3) 0.7392(2) 0.0509(7) Uani 1 1 d . . . . .
H31A H 0.0567 0.3572 0.6894 0.061 Uiso 1 1 calc R U . . .
C32 C -0.0896(4) -0.2705(3) 0.7433(2) 0.0546(8) Uani 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 O1 2.393(2) . ?
Ag1 P2 2.4663(7) . ?
Ag1 P1 2.4836(6) . ?
F1 C32 1.314(5) . ?
P1 N3 1.715(2) . ?
P1 C26 1.818(3) . ?
P1 C20 1.821(3) . ?
P2 N2 1.705(2) . ?
P2 C14 1.819(3) . ?
P2 C8 1.819(3) . ?
F2 C32 1.327(5) . ?
O1 S1' 1.420(4) . ?
O1 S1 1.509(4) . ?
S1 O2 1.297(7) . ?
S1 O3 1.601(8) . ?
S1 C32 1.742(6) . ?
S1' O2' 1.383(7) . ?
S1' O3' 1.568(7) . ?
S1' C32 1.830(5) . ?
F3 C32 1.323(4) . ?
N1 C5 1.333(3) . ?
N1 C1 1.339(3) . ?
N2 C1 1.393(3) . ?
N2 C6 1.463(4) . ?
N3 C5 1.387(3) . ?
N3 C7 1.468(3) . ?
C1 C2 1.390(4) . ?
C2 C3 1.383(4) . ?
C3 C4 1.384(4) . ?
C4 C5 1.406(3) . ?
C8 C13 1.374(6) . ?
C8 C9 1.404(4) . ?
C9 C10 1.391(5) . ?
C10 C11 1.360(7) . ?
C11 C12 1.383(7) . ?
C12 C13 1.399(7) . ?
C14 C19 1.383(4) . ?
C14 C15 1.392(4) . ?
C15 C16 1.386(5) . ?
C16 C17 1.382(6) . ?
C17 C18 1.354(7) . ?
C18 C19 1.405(6) . ?
C20 C25 1.392(4) . ?
C20 C21 1.402(4) . ?
C21 C22 1.379(4) . ?
C22 C23 1.384(5) . ?
C23 C24 1.367(5) . ?
C24 C25 1.394(4) . ?
C26 C31 1.390(4) . ?
C26 C27 1.392(4) . ?
C27 C28 1.381(5) . ?
C28 C29 1.371(7) . ?
C29 C30 1.376(7) . ?
C30 C31 1.384(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
O1 Ag1 P2 116.50(7) . . ?
O1 Ag1 P1 115.48(7) . . ?
P2 Ag1 P1 119.82(2) . . ?
N3 P1 C26 105.57(12) . . ?
N3 P1 C20 103.23(11) . . ?
C26 P1 C20 104.23(12) . . ?
N3 P1 Ag1 108.43(8) . . ?
C26 P1 Ag1 111.19(9) . . ?
C20 P1 Ag1 122.78(8) . . ?
N2 P2 C14 104.14(14) . . ?
N2 P2 C8 100.35(14) . . ?
C14 P2 C8 106.67(14) . . ?
N2 P2 Ag1 107.87(8) . . ?
C14 P2 Ag1 114.37(10) . . ?
C8 P2 Ag1 121.26(10) . . ?
S1' O1 Ag1 129.15(18) . . ?
S1 O1 Ag1 111.44(18) . . ?
O2 S1 O1 120.8(4) . . ?
O2 S1 O3 113.2(6) . . ?
O1 S1 O3 103.2(4) . . ?
O2 S1 C32 114.6(5) . . ?
O1 S1 C32 103.9(3) . . ?
O3 S1 C32 98.1(5) . . ?
O2' S1' O1 116.0(5) . . ?
O2' S1' O3' 114.5(6) . . ?
O1 S1' O3' 111.0(4) . . ?
O2' S1' C32 109.8(5) . . ?
O1 S1' C32 103.5(2) . . ?
O3' S1' C32 100.3(5) . . ?
C5 N1 C1 120.3(2) . . ?
C1 N2 C6 117.9(2) . . ?
C1 N2 P2 121.64(18) . . ?
C6 N2 P2 120.5(2) . . ?
C5 N3 C7 118.2(2) . . ?
C5 N3 P1 117.10(17) . . ?
C7 N3 P1 124.51(19) . . ?
N1 C1 C2 121.9(2) . . ?
N1 C1 N2 115.0(2) . . ?
C2 C1 N2 123.1(2) . . ?
C3 C2 C1 117.2(3) . . ?
C2 C3 C4 122.0(2) . . ?
C3 C4 C5 116.7(2) . . ?
N1 C5 N3 114.9(2) . . ?
N1 C5 C4 121.8(2) . . ?
N3 C5 C4 123.2(2) . . ?
C13 C8 C9 118.6(3) . . ?
C13 C8 P2 116.0(3) . . ?
C9 C8 P2 125.4(3) . . ?
C10 C9 C8 119.9(4) . . ?
C11 C10 C9 120.7(4) . . ?
C10 C11 C12 120.4(4) . . ?
C11 C12 C13 119.2(5) . . ?
C8 C13 C12 121.1(4) . . ?
C19 C14 C15 119.4(3) . . ?
C19 C14 P2 120.9(3) . . ?
C15 C14 P2 119.3(2) . . ?
C16 C15 C14 119.9(3) . . ?
C17 C16 C15 120.3(4) . . ?
C18 C17 C16 120.2(4) . . ?
C17 C18 C19 120.6(4) . . ?
C14 C19 C18 119.6(4) . . ?
C25 C20 C21 119.2(2) . . ?
C25 C20 P1 121.7(2) . . ?
C21 C20 P1 118.7(2) . . ?
C22 C21 C20 119.5(3) . . ?
C21 C22 C23 121.1(3) . . ?
C24 C23 C22 119.5(3) . . ?
C23 C24 C25 120.7(3) . . ?
C20 C25 C24 119.9(3) . . ?
C31 C26 C27 118.9(3) . . ?
C31 C26 P1 118.4(2) . . ?
C27 C26 P1 122.8(2) . . ?
C28 C27 C26 120.6(3) . . ?
C29 C28 C27 120.1(4) . . ?
C28 C29 C30 119.8(3) . . ?
C29 C30 C31 120.9(4) . . ?
C30 C31 C26 119.7(3) . . ?
F1 C32 F3 108.0(4) . . ?
F1 C32 F2 109.4(4) . . ?
F3 C32 F2 108.8(3) . . ?
F1 C32 S1 101.2(3) . . ?
F3 C32 S1 109.6(3) . . ?
F2 C32 S1 119.2(3) . . ?
F1 C32 S1' 112.8(3) . . ?
F3 C32 S1' 112.0(3) . . ?
F2 C32 S1' 105.8(3) . . ?

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
S1' O1 S1 O2 -140.8(12) . . . . ?
Ag1 O1 S1 O2 35.2(6) . . . . ?
S1' O1 S1 O3 -13.2(8) . . . . ?
Ag1 O1 S1 O3 162.9(4) . . . . ?
S1' O1 S1 C32 88.8(9) . . . . ?
Ag1 O1 S1 C32 -95.1(2) . . . . ?
S1 O1 S1' O2' 48.5(10) . . . . ?
Ag1 O1 S1' O2' 43.7(6) . . . . ?
S1 O1 S1' O3' -178.6(11) . . . . ?
Ag1 O1 S1' O3' 176.6(5) . . . . ?
S1 O1 S1' C32 -71.8(9) . . . . ?
Ag1 O1 S1' C32 -76.6(3) . . . . ?
C14 P2 N2 C1 108.1(2) . . . . ?
C8 P2 N2 C1 -141.6(2) . . . . ?
Ag1 P2 N2 C1 -13.8(3) . . . . ?
C14 P2 N2 C6 -71.6(3) . . . . ?
C8 P2 N2 C6 38.7(3) . . . . ?
Ag1 P2 N2 C6 166.5(3) . . . . ?
C26 P1 N3 C5 -89.9(2) . . . . ?
C20 P1 N3 C5 160.94(19) . . . . ?
Ag1 P1 N3 C5 29.3(2) . . . . ?
C26 P1 N3 C7 84.4(2) . . . . ?
C20 P1 N3 C7 -24.8(3) . . . . ?
Ag1 P1 N3 C7 -156.4(2) . . . . ?
C5 N1 C1 C2 -4.4(4) . . . . ?
C5 N1 C1 N2 177.5(2) . . . . ?
C6 N2 C1 N1 161.7(3) . . . . ?
P2 N2 C1 N1 -18.0(3) . . . . ?
C6 N2 C1 C2 -16.3(4) . . . . ?
P2 N2 C1 C2 164.0(2) . . . . ?
N1 C1 C2 C3 2.5(4) . . . . ?
N2 C1 C2 C3 -179.5(3) . . . . ?
C1 C2 C3 C4 -0.9(4) . . . . ?
C2 C3 C4 C5 1.0(4) . . . . ?
C1 N1 C5 N3 -177.6(2) . . . . ?
C1 N1 C5 C4 4.6(4) . . . . ?
C7 N3 C5 N1 -167.3(2) . . . . ?
P1 N3 C5 N1 7.4(3) . . . . ?
C7 N3 C5 C4 10.6(4) . . . . ?
P1 N3 C5 C4 -174.8(2) . . . . ?
C3 C4 C5 N1 -2.9(4) . . . . ?
C3 C4 C5 N3 179.5(3) . . . . ?
N2 P2 C8 C13 71.3(3) . . . . ?
C14 P2 C8 C13 179.6(3) . . . . ?
Ag1 P2 C8 C13 -47.1(3) . . . . ?
N2 P2 C8 C9 -107.7(3) . . . . ?
C14 P2 C8 C9 0.6(3) . . . . ?
Ag1 P2 C8 C9 133.9(3) . . . . ?
C13 C8 C9 C10 -2.4(5) . . . . ?
P2 C8 C9 C10 176.6(3) . . . . ?
C8 C9 C10 C11 -0.2(6) . . . . ?
C9 C10 C11 C12 1.1(7) . . . . ?
C10 C11 C12 C13 0.6(8) . . . . ?
C9 C8 C13 C12 4.1(6) . . . . ?
P2 C8 C13 C12 -174.9(4) . . . . ?
C11 C12 C13 C8 -3.3(8) . . . . ?
N2 P2 C14 C19 161.8(3) . . . . ?
C8 P2 C14 C19 56.2(3) . . . . ?
Ag1 P2 C14 C19 -80.7(3) . . . . ?
N2 P2 C14 C15 -25.3(3) . . . . ?
C8 P2 C14 C15 -130.9(3) . . . . ?
Ag1 P2 C14 C15 92.1(3) . . . . ?
C19 C14 C15 C16 -1.2(5) . . . . ?
P2 C14 C15 C16 -174.1(3) . . . . ?
C14 C15 C16 C17 0.4(6) . . . . ?
C15 C16 C17 C18 0.2(8) . . . . ?
C16 C17 C18 C19 0.0(9) . . . . ?
C15 C14 C19 C18 1.3(6) . . . . ?
P2 C14 C19 C18 174.2(4) . . . . ?
C17 C18 C19 C14 -0.7(8) . . . . ?
N3 P1 C20 C25 120.6(2) . . . . ?
C26 P1 C20 C25 10.5(3) . . . . ?
Ag1 P1 C20 C25 -116.9(2) . . . . ?
N3 P1 C20 C21 -66.7(2) . . . . ?
C26 P1 C20 C21 -176.8(2) . . . . ?
Ag1 P1 C20 C21 55.8(2) . . . . ?
C25 C20 C21 C22 -1.3(4) . . . . ?
P1 C20 C21 C22 -174.2(2) . . . . ?
C20 C21 C22 C23 1.6(5) . . . . ?
C21 C22 C23 C24 -0.6(5) . . . . ?
C22 C23 C24 C25 -0.8(6) . . . . ?
C21 C20 C25 C24 0.0(5) . . . . ?
P1 C20 C25 C24 172.7(3) . . . . ?
C23 C24 C25 C20 1.1(5) . . . . ?
N3 P1 C26 C31 144.5(2) . . . . ?
C20 P1 C26 C31 -107.1(2) . . . . ?
Ag1 P1 C26 C31 27.1(3) . . . . ?
N3 P1 C26 C27 -35.0(3) . . . . ?
C20 P1 C26 C27 73.4(3) . . . . ?
Ag1 P1 C26 C27 -152.4(2) . . . . ?
C31 C26 C27 C28 -0.2(5) . . . . ?
P1 C26 C27 C28 179.3(3) . . . . ?
C26 C27 C28 C29 -0.7(6) . . . . ?
C27 C28 C29 C30 0.9(7) . . . . ?
C28 C29 C30 C31 0.0(7) . . . . ?
C29 C30 C31 C26 -0.9(7) . . . . ?
C27 C26 C31 C30 1.0(5) . . . . ?
P1 C26 C31 C30 -178.5(3) . . . . ?
O2 S1 C32 F1 -60.0(6) . . . . ?
O1 S1 C32 F1 73.9(3) . . . . ?
O3 S1 C32 F1 179.7(5) . . . . ?
O2 S1 C32 F3 53.8(6) . . . . ?
O1 S1 C32 F3 -172.2(3) . . . . ?
O3 S1 C32 F3 -66.4(5) . . . . ?
O2 S1 C32 F2 -180.0(5) . . . . ?
O1 S1 C32 F2 -46.0(4) . . . . ?
O3 S1 C32 F2 59.8(5) . . . . ?
O2 S1 C32 S1' 155.7(12) . . . . ?
O1 S1 C32 S1' -70.4(9) . . . . ?
O3 S1 C32 S1' 35.4(9) . . . . ?
O2' S1' C32 F1 -75.0(6) . . . . ?
O1 S1' C32 F1 49.4(4) . . . . ?
O3' S1' C32 F1 164.1(5) . . . . ?
O2' S1' C32 F3 47.0(6) . . . . ?
O1 S1' C32 F3 171.4(3) . . . . ?
O3' S1' C32 F3 -73.9(5) . . . . ?
O2' S1' C32 F2 165.4(5) . . . . ?
O1 S1' C32 F2 -70.2(3) . . . . ?
O3' S1' C32 F2 44.5(5) . . . . ?
O2' S1' C32 S1 -36.6(9) . . . . ?
O1 S1' C32 S1 87.8(9) . . . . ?
O3' S1' C32 S1 -157.5(11) . . . . ?

_refine_diff_density_max         1.566
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.099

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_dr128
_database_code_depnum_ccdc_archive 'CCDC 1414475'
_audit_update_record             
;
2015-07-22 deposited with the CCDC.
2015-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        '2,6-{Ph2PNMe}2(NC5H3)](AuCl)2 '
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H29 Au2 Cl2 N3 O0 P2'
_chemical_formula_weight         970.34

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'
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'

_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                   10.981(3)
_cell_length_b                   16.883(4)
_cell_length_c                   16.996(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.999(5)
_cell_angle_gamma                90
_cell_volume                     3070.1(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9902
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      28.47

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      n/a
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.099
_exptl_crystal_F_000             1832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    9.851
_shelx_estimated_absorpt_T_min   0.256
_shelx_estimated_absorpt_T_max   0.320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5706
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'

_exptl_special_details           
; 
 Data collection is performed with three batch runs at phi = 0.00 deg 
 (650 frames), at phi = 120.00 deg (650 frames), and at phi = 240.00 deg 
 (650 frames). 
 Frame width = 0.30 deg in omega. 
 Data is merged, corrected for decay (if any), and treated with multi-scan 
 absorption corrections (if required). All symmetry-equivalent reflections 
 are merged for centrosymmetric data. 
 Friedel pairs are not merged for noncentrosymmetric data. 
;

_diffrn_ambient_temperature      200(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            26342
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.903
_diffrn_reflns_theta_max         28.469
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             7592
_reflns_number_gt                6961
_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       'APEX II, Bruker (2009)'
_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_reduction        'XPREP, Bruker (2009)'
_computing_structure_solution    'SHELXS-03 (Sheldrick, 2003)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXTL, Bruker (2004)'
_computing_publication_material  'SHELXTL, Bruker (2004)'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0290P)²+1.9143P] 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         7592
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0191
_refine_ls_wR_factor_ref         0.0491
_refine_ls_wR_factor_gt          0.0479
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.54937(2) 0.83747(2) 0.23722(2) 0.02125(4) Uani 1 1 d . . . . .
Au2 Au 1.01267(2) 0.87974(2) 0.14102(2) 0.02320(4) Uani 1 1 d . . . . .
Cl1 Cl 0.58820(9) 0.77041(5) 0.12855(5) 0.03709(18) Uani 1 1 d . . . . .
Cl2 Cl 1.11112(8) 0.76296(5) 0.12855(5) 0.03614(18) Uani 1 1 d . . . . .
P1 P 0.51906(6) 0.90581(4) 0.34344(4) 0.01889(14) Uani 1 1 d . . . . .
P2 P 0.91313(6) 0.99297(4) 0.15087(4) 0.02044(14) Uani 1 1 d . . . . .
N1 N 0.6579(2) 1.00490(13) 0.27231(14) 0.0188(4) Uani 1 1 d . . . . .
N2 N 0.4815(2) 1.00239(14) 0.32268(15) 0.0223(5) Uani 1 1 d . . . . .
N3 N 0.8414(2) 0.99292(14) 0.22854(15) 0.0221(5) Uani 1 1 d . . . . .
C1 C 0.7331(2) 1.03773(16) 0.22998(16) 0.0205(5) Uani 1 1 d . . . . .
C2 C 0.7089(3) 1.11057(17) 0.19257(19) 0.0265(6) Uani 1 1 d . . . . .
H2A H 0.7643 1.1331 0.1631 0.032 Uiso 1 1 calc R U . . .
C3 C 0.6008(3) 1.14941(18) 0.1998(2) 0.0293(7) Uani 1 1 d . . . . .
H3A H 0.5819 1.1997 0.1750 0.035 Uiso 1 1 calc R U . . .
C4 C 0.5199(3) 1.11656(17) 0.24226(19) 0.0264(6) Uani 1 1 d . . . . .
H4A H 0.4451 1.1427 0.2467 0.032 Uiso 1 1 calc R U . . .
C5 C 0.5532(2) 1.04324(16) 0.27830(16) 0.0198(5) Uani 1 1 d . . . . .
C6 C 0.3680(3) 1.0403(2) 0.3368(2) 0.0355(8) Uani 1 1 d . . . . .
H6A H 0.3665 1.0960 0.3203 0.053 Uiso 1 1 calc R U . . .
H6B H 0.3676 1.0372 0.3943 0.053 Uiso 1 1 calc R U . . .
H6C H 0.2942 1.0132 0.3051 0.053 Uiso 1 1 calc R U . . .
C7 C 0.8807(3) 0.9340(2) 0.2931(2) 0.0362(8) Uani 1 1 d . . . . .
H7A H 0.8315 0.9409 0.3341 0.054 Uiso 1 1 calc R U . . .
H7B H 0.9695 0.9412 0.3180 0.054 Uiso 1 1 calc R U . . .
H7C H 0.8671 0.8806 0.2702 0.054 Uiso 1 1 calc R U . . .
C8 C 0.3908(3) 0.86624(17) 0.38267(18) 0.0227(6) Uani 1 1 d . . . . .
C9 C 0.2823(3) 0.84531(19) 0.3275(2) 0.0290(7) Uani 1 1 d . . . . .
H9A H 0.2755 0.8539 0.2715 0.035 Uiso 1 1 calc R U . . .
C10 C 0.1833(3) 0.8117(2) 0.3544(2) 0.0349(7) Uani 1 1 d . . . . .
H10A H 0.1084 0.7983 0.3165 0.042 Uiso 1 1 calc R U . . .
C11 C 0.1927(3) 0.7979(2) 0.4347(2) 0.0394(8) Uani 1 1 d . . . . .
H11A H 0.1244 0.7753 0.4526 0.047 Uiso 1 1 calc R U . . .
C12 C 0.3022(3) 0.8169(2) 0.4903(2) 0.0414(8) Uani 1 1 d . . . . .
H12A H 0.3097 0.8065 0.5461 0.050 Uiso 1 1 calc R U . . .
C13 C 0.4013(3) 0.8515(2) 0.4635(2) 0.0306(7) Uani 1 1 d . . . . .
H13A H 0.4762 0.8648 0.5013 0.037 Uiso 1 1 calc R U . . .
C14 C 0.6561(3) 0.90539(18) 0.42705(17) 0.0244(6) Uani 1 1 d . . . . .
C15 C 0.7048(3) 0.8330(2) 0.4565(2) 0.0364(8) Uani 1 1 d . . . . .
H15A H 0.6632 0.7852 0.4370 0.044 Uiso 1 1 calc R U . . .
C16 C 0.8164(4) 0.8313(3) 0.5155(3) 0.0495(10) Uani 1 1 d . . . . .
H16A H 0.8505 0.7820 0.5366 0.059 Uiso 1 1 calc R U . . .
C17 C 0.8762(3) 0.8996(3) 0.5429(2) 0.0502(11) Uani 1 1 d . . . . .
H17A H 0.9536 0.8975 0.5814 0.060 Uiso 1 1 calc R U . . .
C18 C 0.8263(3) 0.9714(3) 0.5155(2) 0.0427(9) Uani 1 1 d . . . . .
H18A H 0.8674 1.0190 0.5366 0.051 Uiso 1 1 calc R U . . .
C19 C 0.7152(3) 0.9747(2) 0.45680(18) 0.0298(7) Uani 1 1 d . . . . .
H19A H 0.6804 1.0244 0.4374 0.036 Uiso 1 1 calc R U . . .
C20 C 1.0157(3) 1.07803(18) 0.16320(18) 0.0244(6) Uani 1 1 d . . . . .
C21 C 1.0889(3) 1.0901(2) 0.1071(2) 0.0334(7) Uani 1 1 d . . . . .
H21A H 1.0841 1.0542 0.0635 0.040 Uiso 1 1 calc R U . . .
C22 C 1.1681(3) 1.1542(2) 0.1151(2) 0.0405(8) Uani 1 1 d . . . . .
H22A H 1.2153 1.1640 0.0756 0.049 Uiso 1 1 calc R U . . .
C23 C 1.1790(3) 1.2045(2) 0.1808(2) 0.0391(8) Uani 1 1 d . . . . .
H23A H 1.2344 1.2484 0.1864 0.047 Uiso 1 1 calc R U . . .
C24 C 1.1108(3) 1.1915(2) 0.2376(2) 0.0348(7) Uani 1 1 d . . . . .
H24A H 1.1202 1.2254 0.2832 0.042 Uiso 1 1 calc R U . . .
C25 C 1.0273(3) 1.1282(2) 0.2284(2) 0.0304(7) Uani 1 1 d . . . . .
H25A H 0.9783 1.1196 0.2672 0.036 Uiso 1 1 calc R U . . .
C26 C 0.7929(3) 1.00841(18) 0.06080(18) 0.0242(6) Uani 1 1 d . . . . .
C27 C 0.7861(3) 1.0741(2) 0.01157(19) 0.0311(7) Uani 1 1 d . . . . .
H27A H 0.8455 1.1155 0.0256 0.037 Uiso 1 1 calc R U . . .
C28 C 0.6929(3) 1.0796(2) -0.0581(2) 0.0412(8) Uani 1 1 d . . . . .
H28A H 0.6878 1.1251 -0.0916 0.049 Uiso 1 1 calc R U . . .
C29 C 0.6081(3) 1.0197(2) -0.0789(2) 0.0433(9) Uani 1 1 d . . . . .
H29A H 0.5447 1.0237 -0.1270 0.052 Uiso 1 1 calc R U . . .
C30 C 0.6138(3) 0.9535(2) -0.0307(2) 0.0398(8) Uani 1 1 d . . . . .
H30A H 0.5542 0.9123 -0.0455 0.048 Uiso 1 1 calc R U . . .
C31 C 0.7060(3) 0.9471(2) 0.0392(2) 0.0303(7) Uani 1 1 d . . . . .
H31A H 0.7104 0.9015 0.0723 0.036 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.2297(8) . ?
Au1 Cl1 2.2867(8) . ?
Au2 P2 2.2269(8) . ?
Au2 Cl2 2.2813(9) . ?
P1 N2 1.699(2) . ?
P1 C8 1.816(3) . ?
P1 C14 1.822(3) . ?
P2 N3 1.682(2) . ?
P2 C26 1.801(3) . ?
P2 C20 1.808(3) . ?
N1 C1 1.332(3) . ?
N1 C5 1.342(3) . ?
N2 C5 1.391(3) . ?
N2 C6 1.468(3) . ?
N3 C1 1.415(3) . ?
N3 C7 1.472(4) . ?
C1 C2 1.382(4) . ?
C2 C3 1.386(4) . ?
C3 C4 1.380(4) . ?
C4 C5 1.393(4) . ?
C8 C13 1.375(4) . ?
C8 C9 1.386(4) . ?
C9 C10 1.391(4) . ?
C10 C11 1.366(5) . ?
C11 C12 1.389(5) . ?
C12 C13 1.398(4) . ?
C14 C19 1.378(4) . ?
C14 C15 1.383(4) . ?
C15 C16 1.398(5) . ?
C16 C17 1.355(6) . ?
C17 C18 1.369(6) . ?
C18 C19 1.393(5) . ?
C20 C25 1.378(4) . ?
C20 C21 1.393(4) . ?
C21 C22 1.376(5) . ?
C22 C23 1.387(5) . ?
C23 C24 1.366(5) . ?
C24 C25 1.394(5) . ?
C26 C27 1.381(4) . ?
C26 C31 1.399(4) . ?
C27 C28 1.384(5) . ?
C28 C29 1.366(5) . ?
C29 C30 1.379(5) . ?
C30 C31 1.380(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
P1 Au1 Cl1 177.53(3) . . ?
P2 Au2 Cl2 178.72(3) . . ?
N2 P1 C8 104.88(12) . . ?
N2 P1 C14 106.56(14) . . ?
C8 P1 C14 106.54(14) . . ?
N2 P1 Au1 113.70(9) . . ?
C8 P1 Au1 112.11(10) . . ?
C14 P1 Au1 112.46(9) . . ?
N3 P2 C26 106.50(12) . . ?
N3 P2 C20 107.39(13) . . ?
C26 P2 C20 107.58(14) . . ?
N3 P2 Au2 112.51(9) . . ?
C26 P2 Au2 109.79(10) . . ?
C20 P2 Au2 112.76(9) . . ?
C1 N1 C5 119.0(2) . . ?
C5 N2 C6 118.5(2) . . ?
C5 N2 P1 116.58(18) . . ?
C6 N2 P1 124.1(2) . . ?
C1 N3 C7 117.1(2) . . ?
C1 N3 P2 123.86(19) . . ?
C7 N3 P2 118.35(19) . . ?
N1 C1 C2 122.7(2) . . ?
N1 C1 N3 114.4(2) . . ?
C2 C1 N3 122.9(2) . . ?
C1 C2 C3 117.4(3) . . ?
C4 C3 C2 121.4(3) . . ?
C3 C4 C5 116.8(3) . . ?
N1 C5 N2 113.7(2) . . ?
N1 C5 C4 122.7(3) . . ?
N2 C5 C4 123.7(2) . . ?
C13 C8 C9 119.7(3) . . ?
C13 C8 P1 122.4(2) . . ?
C9 C8 P1 117.8(2) . . ?
C8 C9 C10 119.9(3) . . ?
C11 C10 C9 120.6(3) . . ?
C10 C11 C12 119.9(3) . . ?
C11 C12 C13 119.6(3) . . ?
C8 C13 C12 120.2(3) . . ?
C19 C14 C15 120.4(3) . . ?
C19 C14 P1 121.4(2) . . ?
C15 C14 P1 118.1(3) . . ?
C14 C15 C16 118.9(3) . . ?
C17 C16 C15 120.5(4) . . ?
C16 C17 C18 120.7(3) . . ?
C17 C18 C19 119.8(4) . . ?
C14 C19 C18 119.6(3) . . ?
C25 C20 C21 119.9(3) . . ?
C25 C20 P2 121.6(2) . . ?
C21 C20 P2 118.5(2) . . ?
C22 C21 C20 119.8(3) . . ?
C21 C22 C23 119.9(3) . . ?
C24 C23 C22 120.6(3) . . ?
C23 C24 C25 119.7(3) . . ?
C20 C25 C24 120.0(3) . . ?
C27 C26 C31 119.6(3) . . ?
C27 C26 P2 124.1(2) . . ?
C31 C26 P2 116.3(2) . . ?
C26 C27 C28 120.1(3) . . ?
C29 C28 C27 120.1(3) . . ?
C28 C29 C30 120.6(3) . . ?
C29 C30 C31 120.1(3) . . ?
C30 C31 C26 119.5(3) . . ?

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
C8 P1 N2 C5 -168.8(2) . . . . ?
C14 P1 N2 C5 78.4(2) . . . . ?
Au1 P1 N2 C5 -46.0(2) . . . . ?
C8 P1 N2 C6 0.8(3) . . . . ?
C14 P1 N2 C6 -112.0(3) . . . . ?
Au1 P1 N2 C6 123.6(2) . . . . ?
C26 P2 N3 C1 -31.4(3) . . . . ?
C20 P2 N3 C1 83.6(3) . . . . ?
Au2 P2 N3 C1 -151.8(2) . . . . ?
C26 P2 N3 C7 138.5(3) . . . . ?
C20 P2 N3 C7 -106.5(3) . . . . ?
Au2 P2 N3 C7 18.2(3) . . . . ?
C5 N1 C1 C2 0.9(4) . . . . ?
C5 N1 C1 N3 179.1(2) . . . . ?
C7 N3 C1 N1 -20.7(4) . . . . ?
P2 N3 C1 N1 149.3(2) . . . . ?
C7 N3 C1 C2 157.5(3) . . . . ?
P2 N3 C1 C2 -32.4(4) . . . . ?
N1 C1 C2 C3 -0.6(5) . . . . ?
N3 C1 C2 C3 -178.6(3) . . . . ?
C1 C2 C3 C4 -0.4(5) . . . . ?
C2 C3 C4 C5 0.9(5) . . . . ?
C1 N1 C5 N2 178.9(2) . . . . ?
C1 N1 C5 C4 -0.3(4) . . . . ?
C6 N2 C5 N1 177.0(3) . . . . ?
P1 N2 C5 N1 -12.8(3) . . . . ?
C6 N2 C5 C4 -3.9(4) . . . . ?
P1 N2 C5 C4 166.4(2) . . . . ?
C3 C4 C5 N1 -0.6(4) . . . . ?
C3 C4 C5 N2 -179.7(3) . . . . ?
N2 P1 C8 C13 -104.6(3) . . . . ?
C14 P1 C8 C13 8.2(3) . . . . ?
Au1 P1 C8 C13 131.6(2) . . . . ?
N2 P1 C8 C9 80.1(3) . . . . ?
C14 P1 C8 C9 -167.2(2) . . . . ?
Au1 P1 C8 C9 -43.7(3) . . . . ?
C13 C8 C9 C10 1.9(5) . . . . ?
P1 C8 C9 C10 177.4(2) . . . . ?
C8 C9 C10 C11 -1.1(5) . . . . ?
C9 C10 C11 C12 -0.4(5) . . . . ?
C10 C11 C12 C13 1.1(6) . . . . ?
C9 C8 C13 C12 -1.2(5) . . . . ?
P1 C8 C13 C12 -176.5(3) . . . . ?
C11 C12 C13 C8 -0.3(5) . . . . ?
N2 P1 C14 C19 -5.3(3) . . . . ?
C8 P1 C14 C19 -116.9(2) . . . . ?
Au1 P1 C14 C19 119.9(2) . . . . ?
N2 P1 C14 C15 179.1(2) . . . . ?
C8 P1 C14 C15 67.5(3) . . . . ?
Au1 P1 C14 C15 -55.7(3) . . . . ?
C19 C14 C15 C16 -1.5(5) . . . . ?
P1 C14 C15 C16 174.2(3) . . . . ?
C14 C15 C16 C17 -0.5(6) . . . . ?
C15 C16 C17 C18 2.4(6) . . . . ?
C16 C17 C18 C19 -2.4(6) . . . . ?
C15 C14 C19 C18 1.5(5) . . . . ?
P1 C14 C19 C18 -173.9(2) . . . . ?
C17 C18 C19 C14 0.4(5) . . . . ?
N3 P2 C20 C25 1.5(3) . . . . ?
C26 P2 C20 C25 115.8(3) . . . . ?
Au2 P2 C20 C25 -123.0(2) . . . . ?
N3 P2 C20 C21 178.3(2) . . . . ?
C26 P2 C20 C21 -67.4(3) . . . . ?
Au2 P2 C20 C21 53.8(3) . . . . ?
C25 C20 C21 C22 -3.0(5) . . . . ?
P2 C20 C21 C22 -179.8(3) . . . . ?
C20 C21 C22 C23 2.9(6) . . . . ?
C21 C22 C23 C24 -0.6(6) . . . . ?
C22 C23 C24 C25 -1.6(6) . . . . ?
C21 C20 C25 C24 0.9(5) . . . . ?
P2 C20 C25 C24 177.6(3) . . . . ?
C23 C24 C25 C20 1.4(5) . . . . ?
N3 P2 C26 C27 115.8(3) . . . . ?
C20 P2 C26 C27 0.9(3) . . . . ?
Au2 P2 C26 C27 -122.2(2) . . . . ?
N3 P2 C26 C31 -67.3(3) . . . . ?
C20 P2 C26 C31 177.8(2) . . . . ?
Au2 P2 C26 C31 54.8(2) . . . . ?
C31 C26 C27 C28 0.8(5) . . . . ?
P2 C26 C27 C28 177.6(3) . . . . ?
C26 C27 C28 C29 -0.7(5) . . . . ?
C27 C28 C29 C30 0.4(6) . . . . ?
C28 C29 C30 C31 -0.3(6) . . . . ?
C29 C30 C31 C26 0.4(5) . . . . ?
C27 C26 C31 C30 -0.6(5) . . . . ?
P2 C26 C31 C30 -177.7(3) . . . . ?

_refine_diff_density_max         0.768
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.102

_shelxl_version_number           2013-4

