# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_final55
_database_code_depnum_ccdc_archive 'CCDC 2109283'
loop_
_audit_author_name
_audit_author_address
'Marcus Drover'
;The University of Windsor
Canada
;
_audit_update_record             
;
2021-09-12 deposited with the CCDC.	2021-11-26 downloaded from the CCDC.
;
_audit_creation_date             2021-09-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        '[Ni(dnppe)(Ph-F)(I)]'
_chemical_formula_moiety         'C20 H36 F I Ni P2'
_chemical_formula_sum            'C20 H36 F I Ni P2'
_chemical_formula_weight         543.04
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.5374(3)
_cell_length_b                   9.2036(4)
_cell_length_c                   17.4252(7)
_cell_angle_alpha                95.226(2)
_cell_angle_beta                 93.002(2)
_cell_angle_gamma                116.8530(10)
_cell_volume                     1209.70(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      53.44
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.489
_exptl_absorpt_correction_T_max  0.7505
_exptl_absorpt_correction_T_min  0.6138
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30539
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        53.464
_diffrn_reflns_theta_max         53.464
_diffrn_reflns_theta_min         2.560
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2742
_reflns_number_total             2837
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         2837
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0241
_refine_ls_restrained_S_all      1.146
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0247P)²+1.3691P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0569
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C12(H12A,H12B),
 C13(H13A,H13B), C15(H15A,H15B), C16(H16A,H16B), C18(H18A,H18B), C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C20(H20A,H20B,
 H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.22610(3) 0.31095(3) 0.37140(2) 0.03803(11) Uani 1 1 d . . . . .
Ni1 Ni 0.39610(7) 0.24380(6) 0.27311(3) 0.02369(15) Uani 1 1 d . . . . .
P1 P 0.63743(11) 0.36248(10) 0.35397(5) 0.0240(2) Uani 1 1 d . . . . .
P2 P 0.53486(11) 0.16078(11) 0.19756(5) 0.0261(2) Uani 1 1 d . . . . .
F1 F -0.2726(3) -0.0969(3) 0.04769(13) 0.0631(7) Uani 1 1 d . . . . .
C1 C 0.1889(4) 0.1326(4) 0.1983(2) 0.0272(8) Uani 1 1 d . . . . .
C2 C 0.1621(5) 0.2031(5) 0.1352(2) 0.0322(9) Uani 1 1 d . . . . .
H2 H 0.252294 0.306671 0.126231 0.039 Uiso 1 1 calc R U . . .
C3 C 0.0073(5) 0.1276(5) 0.0842(2) 0.0377(10) Uani 1 1 d . . . . .
H3 H -0.008554 0.178863 0.041648 0.045 Uiso 1 1 calc R U . . .
C4 C -0.1194(5) -0.0205(5) 0.0973(2) 0.0388(10) Uani 1 1 d . . . . .
C5 C -0.1031(5) -0.0972(5) 0.1584(2) 0.0415(10) Uani 1 1 d . . . . .
H5 H -0.194353 -0.201093 0.166328 0.050 Uiso 1 1 calc R U . . .
C6 C 0.0510(5) -0.0185(4) 0.2085(2) 0.0347(9) Uani 1 1 d . . . . .
H6 H 0.063008 -0.069828 0.251798 0.042 Uiso 1 1 calc R U . . .
C7 C 0.7550(5) 0.2133(4) 0.2454(2) 0.0313(9) Uani 1 1 d . . . . .
H7A H 0.748022 0.122829 0.274031 0.038 Uiso 1 1 calc R U . . .
H7B H 0.838330 0.227811 0.205838 0.038 Uiso 1 1 calc R U . . .
C8 C 0.8222(4) 0.3721(4) 0.3015(2) 0.0286(8) Uani 1 1 d . . . . .
H8A H 0.866340 0.468269 0.272583 0.034 Uiso 1 1 calc R U . . .
H8B H 0.920201 0.383038 0.338490 0.034 Uiso 1 1 calc R U . . .
C9 C 0.6262(4) 0.2397(4) 0.4326(2) 0.0284(8) Uani 1 1 d . . . . .
H9A H 0.527110 0.231809 0.461998 0.034 Uiso 1 1 calc R U . . .
H9B H 0.596166 0.127201 0.408868 0.034 Uiso 1 1 calc R U . . .
C10 C 0.7891(5) 0.2989(4) 0.4900(2) 0.0319(9) Uani 1 1 d . . . . .
H10A H 0.829026 0.415555 0.510129 0.038 Uiso 1 1 calc R U . . .
H10B H 0.885148 0.292050 0.462902 0.038 Uiso 1 1 calc R U . . .
C11 C 0.7549(5) 0.1988(5) 0.5574(2) 0.0420(10) Uani 1 1 d . . . . .
H11A H 0.717716 0.083537 0.537854 0.063 Uiso 1 1 calc R U . . .
H11B H 0.661529 0.206984 0.585061 0.063 Uiso 1 1 calc R U . . .
H11C H 0.863212 0.241109 0.592919 0.063 Uiso 1 1 calc R U . . .
C12 C 0.7123(5) 0.5703(4) 0.4024(2) 0.0289(8) Uani 1 1 d . . . . .
H12A H 0.630206 0.567908 0.440971 0.035 Uiso 1 1 calc R U . . .
H12B H 0.830183 0.608054 0.430884 0.035 Uiso 1 1 calc R U . . .
C13 C 0.7237(5) 0.6935(4) 0.3474(2) 0.0398(10) Uani 1 1 d . . . . .
H13A H 0.607015 0.655342 0.317743 0.048 Uiso 1 1 calc R U . . .
H13B H 0.809596 0.700468 0.310123 0.048 Uiso 1 1 calc R U . . .
C14 C 0.7808(6) 0.8634(5) 0.3918(3) 0.0506(11) Uani 1 1 d . . . . .
H14A H 0.792615 0.941263 0.354978 0.076 Uiso 1 1 calc R U . . .
H14B H 0.894476 0.899769 0.422498 0.076 Uiso 1 1 calc R U . . .
H14C H 0.691851 0.858070 0.426299 0.076 Uiso 1 1 calc R U . . .
C15 C 0.5779(5) 0.2381(5) 0.1042(2) 0.0368(9) Uani 1 1 d . . . . .
H15A H 0.645267 0.189094 0.077180 0.044 Uiso 1 1 calc R U . . .
H15B H 0.463302 0.199149 0.072513 0.044 Uiso 1 1 calc R U . . .
C16 C 0.6773(6) 0.4212(5) 0.1070(2) 0.0519(12) Uani 1 1 d . . . . .
H16A H 0.790106 0.462896 0.140398 0.062 Uiso 1 1 calc R U . . .
H16B H 0.607190 0.471798 0.130136 0.062 Uiso 1 1 calc R U . . .
C17 C 0.7154(8) 0.4710(6) 0.0255(3) 0.0781(16) Uani 1 1 d . . . . .
H17A H 0.603687 0.431736 -0.007278 0.117 Uiso 1 1 calc R U . . .
H17B H 0.786044 0.422134 0.002838 0.117 Uiso 1 1 calc R U . . .
H17C H 0.780658 0.590902 0.029069 0.117 Uiso 1 1 calc R U . . .
C18 C 0.4308(5) -0.0605(4) 0.1682(2) 0.0350(9) Uani 1 1 d . . . . .
H18A H 0.321571 -0.092220 0.133673 0.042 Uiso 1 1 calc R U . . .
H18B H 0.511386 -0.087185 0.137905 0.042 Uiso 1 1 calc R U . . .
C19 C 0.3841(6) -0.1631(5) 0.2353(2) 0.0439(10) Uani 1 1 d . . . . .
H19A H 0.494267 -0.142553 0.266334 0.053 Uiso 1 1 calc R U . . .
H19B H 0.314818 -0.127963 0.269308 0.053 Uiso 1 1 calc R U . . .
C20 C 0.2782(7) -0.3464(5) 0.2079(3) 0.0727(15) Uani 1 1 d . . . . .
H20A H 0.168694 -0.367513 0.177307 0.109 Uiso 1 1 calc R U . . .
H20B H 0.249652 -0.406701 0.252940 0.109 Uiso 1 1 calc R U . . .
H20C H 0.348006 -0.382750 0.175889 0.109 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
I1 Ni1 2.5100(6) . ?
Ni1 P1 2.1922(10) . ?
Ni1 P2 2.1255(10) . ?
Ni1 C1 1.938(3) . ?
P1 C8 1.836(3) . ?
P1 C9 1.832(3) . ?
P1 C12 1.824(3) . ?
P2 C7 1.845(3) . ?
P2 C15 1.824(4) . ?
P2 C18 1.824(4) . ?
F1 C4 1.376(4) . ?
C1 C2 1.385(5) . ?
C1 C6 1.393(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.397(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.353(6) . ?
C4 C5 1.364(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(5) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.532(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.518(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.519(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.524(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.526(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.500(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.538(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.525(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.523(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ni1 I1 90.92(3) . . ?
P2 Ni1 I1 172.63(3) . . ?
P2 Ni1 P1 88.02(4) . . ?
C1 Ni1 I1 92.16(10) . . ?
C1 Ni1 P1 176.77(10) . . ?
C1 Ni1 P2 88.80(10) . . ?
C8 P1 Ni1 108.25(12) . . ?
C9 P1 Ni1 111.38(11) . . ?
C9 P1 C8 105.81(16) . . ?
C12 P1 Ni1 120.56(12) . . ?
C12 P1 C8 105.06(16) . . ?
C12 P1 C9 104.73(16) . . ?
C7 P2 Ni1 110.06(12) . . ?
C15 P2 Ni1 118.97(13) . . ?
C15 P2 C7 104.53(17) . . ?
C18 P2 Ni1 115.19(12) . . ?
C18 P2 C7 105.36(17) . . ?
C18 P2 C15 101.35(17) . . ?
C2 C1 Ni1 122.5(3) . . ?
C2 C1 C6 115.9(3) . . ?
C6 C1 Ni1 121.3(3) . . ?
C1 C2 H2 118.8 . . ?
C1 C2 C3 122.5(3) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 H3 120.9 . . ?
C4 C3 C2 118.1(4) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 F1 118.9(4) . . ?
C3 C4 C5 122.8(3) . . ?
C5 C4 F1 118.2(4) . . ?
C4 C5 H5 121.1 . . ?
C4 C5 C6 117.8(4) . . ?
C6 C5 H5 121.1 . . ?
C1 C6 H6 118.6 . . ?
C5 C6 C1 122.9(4) . . ?
C5 C6 H6 118.6 . . ?
P2 C7 H7A 109.7 . . ?
P2 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 P2 109.8(2) . . ?
C8 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
P1 C8 H8A 110.1 . . ?
P1 C8 H8B 110.1 . . ?
C7 C8 P1 107.9(2) . . ?
C7 C8 H8A 110.1 . . ?
C7 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
P1 C9 H9A 107.9 . . ?
P1 C9 H9B 107.9 . . ?
H9A C9 H9B 107.2 . . ?
C10 C9 P1 117.7(2) . . ?
C10 C9 H9A 107.9 . . ?
C10 C9 H9B 107.9 . . ?
C9 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
C9 C10 C11 112.3(3) . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P1 C12 H12A 108.8 . . ?
P1 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 P1 113.7(3) . . ?
C13 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C12 C13 C14 111.1(3) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P2 C15 H15A 108.3 . . ?
P2 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
C16 C15 P2 115.9(3) . . ?
C16 C15 H15A 108.3 . . ?
C16 C15 H15B 108.3 . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C15 C16 C17 111.2(4) . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P2 C18 H18A 108.7 . . ?
P2 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 P2 114.4(3) . . ?
C19 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
C18 C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 C18 112.5(4) . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 P1 C8 C7 -37.6(3) . . . . ?
Ni1 P1 C9 C10 175.3(2) . . . . ?
Ni1 P1 C12 C13 -51.2(3) . . . . ?
Ni1 P2 C7 C8 -31.0(3) . . . . ?
Ni1 P2 C15 C16 56.9(3) . . . . ?
Ni1 P2 C18 C19 -52.5(3) . . . . ?
Ni1 C1 C2 C3 -175.5(3) . . . . ?
Ni1 C1 C6 C5 176.4(3) . . . . ?
P1 C9 C10 C11 172.8(3) . . . . ?
P1 C12 C13 C14 178.0(3) . . . . ?
P2 C7 C8 P1 42.5(3) . . . . ?
P2 C15 C16 C17 176.5(3) . . . . ?
P2 C18 C19 C20 173.2(3) . . . . ?
F1 C4 C5 C6 -179.4(3) . . . . ?
C1 C2 C3 C4 -0.6(5) . . . . ?
C2 C1 C6 C5 1.4(5) . . . . ?
C2 C3 C4 F1 -179.9(3) . . . . ?
C2 C3 C4 C5 1.0(6) . . . . ?
C3 C4 C5 C6 -0.2(6) . . . . ?
C4 C5 C6 C1 -1.0(6) . . . . ?
C6 C1 C2 C3 -0.6(5) . . . . ?
C7 P2 C15 C16 -66.4(3) . . . . ?
C7 P2 C18 C19 68.9(3) . . . . ?
C8 P1 C9 C10 57.9(3) . . . . ?
C8 P1 C12 C13 71.2(3) . . . . ?
C9 P1 C8 C7 81.9(3) . . . . ?
C9 P1 C12 C13 -177.5(3) . . . . ?
C12 P1 C8 C7 -167.6(2) . . . . ?
C12 P1 C9 C10 -52.8(3) . . . . ?
C15 P2 C7 C8 97.9(3) . . . . ?
C15 P2 C18 C19 177.6(3) . . . . ?
C18 P2 C7 C8 -155.8(2) . . . . ?
C18 P2 C15 C16 -175.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_THETM01_final55             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Due to poor crystal quality, we could only obtain diffraction data up 
to 1.0 A for this compound (Cu Ka).
;
# end Validation Reply Form
####################################################################### 
# 
# 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_final
_database_code_depnum_ccdc_archive 'CCDC 2109284'
loop_
_audit_author_name
_audit_author_address
'Marcus Drover'
;The University of Windsor
Canada
;
_audit_update_record             
;
2021-09-12 deposited with the CCDC.	2021-11-26 downloaded from the CCDC.
;
_audit_creation_date             2021-09-08
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        '[Au(PPh3)(4-C5H4N)]'
_chemical_formula_moiety         'C23 H19 Au N P'
_chemical_formula_sum            'C23 H19 Au N P'
_chemical_formula_weight         537.33
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.6301(3)
_cell_length_b                   12.1425(3)
_cell_length_c                   24.6036(7)
_cell_angle_alpha                82.9700(10)
_cell_angle_beta                 86.1880(10)
_cell_angle_gamma                68.0260(10)
_cell_volume                     3197.05(15)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      53.304
_cell_measurement_theta_min      3.621
_shelx_estimated_absorpt_T_max   0.407
_shelx_estimated_absorpt_T_min   0.290
_exptl_absorpt_coefficient_mu    13.706
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.4933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.1188 before and 0.0644 after correction.
The Ratio of minimum to maximum transmission is 0.6572.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            82892
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        53.425
_diffrn_reflns_theta_max         53.425
_diffrn_reflns_theta_min         3.621
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6080
_reflns_number_total             7490
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.290
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         7490
_refine_ls_number_restraints     612
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      0.980
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0307P)²+19.3809P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0748
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21),
  C22(H22), C23(H23), C48(H48), C49(H49), C50(H50), C51(H51), C53(H53),
 C54(H54), C55(H55), C56(H56), C57(H57), C59(H59), C60(H60), C61(H61), C62(H62),
  C63(H63), C65(H65), C66(H66), C67(H67), C68(H68), C69(H69), C25(H25),
 C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34),
  C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C42(H42), C43(H43),
 C44(H44), C45(H45), C46(H46)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 1.25735(3) 0.36533(3) 0.53492(2) 0.02449(10) Uani 1 1 d . U . . .
P1 P 1.16674(18) 0.27869(17) 0.48143(8) 0.0255(5) Uani 1 1 d . U . . .
N1 N 1.4996(7) 0.5309(7) 0.6317(3) 0.061(2) Uani 1 1 d . U . . .
C1 C 1.3498(7) 0.4389(6) 0.5779(3) 0.0285(18) Uani 1 1 d . U . . .
C2 C 1.3867(8) 0.4038(7) 0.6316(3) 0.041(2) Uani 1 1 d . U . . .
H2 H 1.360909 0.345518 0.652406 0.049 Uiso 1 1 calc R . . . .
C3 C 1.4592(8) 0.4499(8) 0.6561(4) 0.046(2) Uani 1 1 d . U . . .
H3 H 1.481436 0.420993 0.693043 0.055 Uiso 1 1 calc R . . . .
C4 C 1.4645(10) 0.5663(9) 0.5802(4) 0.073(3) Uani 1 1 d . U . . .
H4 H 1.491385 0.625263 0.560717 0.088 Uiso 1 1 calc R . . . .
C5 C 1.3928(9) 0.5248(8) 0.5527(4) 0.059(3) Uani 1 1 d . U . . .
H5 H 1.372185 0.555542 0.515753 0.071 Uiso 1 1 calc R . . . .
C6 C 1.2693(7) 0.1280(6) 0.4679(3) 0.0296(17) Uani 1 1 d . U . . .
C7 C 1.2989(7) 0.0961(7) 0.4151(3) 0.039(2) Uani 1 1 d . U . . .
H7 H 1.264338 0.153165 0.384799 0.047 Uiso 1 1 calc R . . . .
C8 C 1.3777(8) -0.0174(8) 0.4061(4) 0.053(2) Uani 1 1 d . U . . .
H8 H 1.398401 -0.038215 0.369768 0.064 Uiso 1 1 calc R . . . .
C9 C 1.4267(8) -0.1011(8) 0.4501(5) 0.054(2) Uani 1 1 d . U . . .
H9 H 1.480262 -0.179933 0.444174 0.064 Uiso 1 1 calc R . . . .
C10 C 1.3972(8) -0.0694(8) 0.5030(4) 0.050(2) Uani 1 1 d . U . . .
H10 H 1.431461 -0.126761 0.533274 0.060 Uiso 1 1 calc R . . . .
C11 C 1.3185(7) 0.0448(7) 0.5123(4) 0.0366(19) Uani 1 1 d . U . . .
H11 H 1.298414 0.065999 0.548571 0.044 Uiso 1 1 calc R . . . .
C12 C 1.0239(7) 0.2615(6) 0.5086(3) 0.0236(16) Uani 1 1 d . U . . .
C13 C 0.9840(8) 0.1783(7) 0.4897(3) 0.041(2) Uani 1 1 d . U . . .
H13 H 1.031831 0.129070 0.462871 0.049 Uiso 1 1 calc R . . . .
C14 C 0.8750(8) 0.1676(8) 0.5102(4) 0.046(2) Uani 1 1 d . U . . .
H14 H 0.848131 0.110418 0.497653 0.056 Uiso 1 1 calc R . . . .
C15 C 0.8046(8) 0.2400(7) 0.5488(3) 0.039(2) Uani 1 1 d . U . . .
H15 H 0.729271 0.232686 0.562739 0.047 Uiso 1 1 calc R . . . .
C16 C 0.8433(8) 0.3225(7) 0.5672(3) 0.038(2) Uani 1 1 d . U . . .
H16 H 0.794739 0.372219 0.593729 0.046 Uiso 1 1 calc R . . . .
C17 C 0.9535(7) 0.3332(7) 0.5469(3) 0.0304(18) Uani 1 1 d . U . . .
H17 H 0.980140 0.390357 0.559660 0.036 Uiso 1 1 calc R . . . .
C18 C 1.1315(7) 0.3638(6) 0.4144(3) 0.0269(17) Uani 1 1 d . U . . .
C19 C 1.0124(7) 0.4085(6) 0.3934(3) 0.0313(18) Uani 1 1 d . U . . .
H19 H 0.946952 0.391629 0.413280 0.038 Uiso 1 1 calc R . . . .
C20 C 0.9903(8) 0.4779(7) 0.3432(3) 0.042(2) Uani 1 1 d . U . . .
H20 H 0.909398 0.508595 0.328665 0.050 Uiso 1 1 calc R . . . .
C21 C 1.0849(9) 0.5024(7) 0.3144(3) 0.044(2) Uani 1 1 d . U . . .
H21 H 1.068698 0.550294 0.280174 0.053 Uiso 1 1 calc R . . . .
C22 C 1.2026(9) 0.4585(8) 0.3347(3) 0.046(2) Uani 1 1 d . U . . .
H22 H 1.268018 0.474724 0.314447 0.056 Uiso 1 1 calc R . . . .
C23 C 1.2247(7) 0.3903(7) 0.3850(3) 0.0319(18) Uani 1 1 d . U . . .
H23 H 1.305603 0.361203 0.399543 0.038 Uiso 1 1 calc R . . . .
Au2 Au 0.20371(3) 0.64162(3) 0.18728(2) 0.02342(11) Uani 1 1 d . U . . .
P3 P 0.12055(17) 0.54084(16) 0.13878(7) 0.0219(5) Uani 1 1 d . U . . .
N3 N 0.4087(6) 0.8605(6) 0.2720(3) 0.0387(17) Uani 1 1 d . U . . .
C47 C 0.2882(6) 0.7324(6) 0.2238(3) 0.0249(17) Uani 1 1 d . U . . .
C48 C 0.2635(7) 0.7627(7) 0.2767(3) 0.038(2) Uani 1 1 d . U . . .
H48 H 0.203391 0.740682 0.298509 0.045 Uiso 1 1 calc R . . . .
C49 C 0.3246(8) 0.8244(8) 0.2984(4) 0.049(2) Uani 1 1 d . U . . .
H49 H 0.304596 0.842280 0.335197 0.058 Uiso 1 1 calc R . . . .
C50 C 0.4314(8) 0.8295(7) 0.2227(3) 0.0343(19) Uani 1 1 d . U . . .
H50 H 0.492847 0.852121 0.202269 0.041 Uiso 1 1 calc R . . . .
C51 C 0.3793(7) 0.7696(6) 0.1967(3) 0.0298(18) Uani 1 1 d . U . . .
H51 H 0.403947 0.752579 0.160072 0.036 Uiso 1 1 calc R . . . .
C52 C 0.2188(6) 0.3846(6) 0.1361(3) 0.0216(16) Uani 1 1 d . U . . .
C53 C 0.2482(6) 0.3340(6) 0.0870(3) 0.0254(17) Uani 1 1 d . U . . .
H53 H 0.217243 0.380995 0.053610 0.031 Uiso 1 1 calc R . . . .
C54 C 0.3237(6) 0.2131(7) 0.0871(3) 0.0301(18) Uani 1 1 d . U . . .
H54 H 0.346345 0.178369 0.053508 0.036 Uiso 1 1 calc R . . . .
C55 C 0.3650(7) 0.1448(7) 0.1359(3) 0.0333(19) Uani 1 1 d . U . . .
H55 H 0.415528 0.062626 0.136077 0.040 Uiso 1 1 calc R . . . .
C56 C 0.3329(7) 0.1957(7) 0.1848(3) 0.0345(19) Uani 1 1 d . U . . .
H56 H 0.359740 0.147720 0.218457 0.041 Uiso 1 1 calc R . . . .
C57 C 0.2632(6) 0.3144(6) 0.1850(3) 0.0265(17) Uani 1 1 d . U . . .
H57 H 0.244731 0.349388 0.218524 0.032 Uiso 1 1 calc R . . . .
C58 C -0.0295(6) 0.5376(6) 0.1621(3) 0.0226(16) Uani 1 1 d . U . . .
C59 C -0.0680(7) 0.4467(7) 0.1517(3) 0.0288(18) Uani 1 1 d . U . . .
H59 H -0.015956 0.384870 0.131018 0.035 Uiso 1 1 calc R . . . .
C60 C -0.1816(7) 0.4461(7) 0.1715(3) 0.034(2) Uani 1 1 d . U . . .
H60 H -0.206630 0.383116 0.164701 0.041 Uiso 1 1 calc R . . . .
C61 C -0.2596(7) 0.5364(7) 0.2012(3) 0.0328(19) Uani 1 1 d . U . . .
H61 H -0.337740 0.535457 0.214630 0.039 Uiso 1 1 calc R . . . .
C62 C -0.2229(7) 0.6271(7) 0.2111(3) 0.0313(18) Uani 1 1 d . U . . .
H62 H -0.275789 0.689101 0.231534 0.038 Uiso 1 1 calc R . . . .
C63 C -0.1085(7) 0.6286(6) 0.1914(3) 0.0267(17) Uani 1 1 d . U . . .
H63 H -0.084325 0.692268 0.197943 0.032 Uiso 1 1 calc R . . . .
C64 C 0.1046(7) 0.6095(6) 0.0685(3) 0.0225(16) Uani 1 1 d . U . . .
C65 C -0.0043(8) 0.6549(7) 0.0412(3) 0.037(2) Uani 1 1 d . U . . .
H65 H -0.076655 0.646154 0.058094 0.045 Uiso 1 1 calc R . . . .
C66 C -0.0099(8) 0.7138(8) -0.0109(3) 0.048(2) Uani 1 1 d . U . . .
H66 H -0.086609 0.747221 -0.029283 0.058 Uiso 1 1 calc R . . . .
C67 C 0.0953(8) 0.7244(7) -0.0365(3) 0.041(2) Uani 1 1 d . U . . .
H67 H 0.091578 0.763198 -0.072624 0.050 Uiso 1 1 calc R . . . .
C68 C 0.2053(8) 0.6784(7) -0.0093(3) 0.0322(19) Uani 1 1 d . U . . .
H68 H 0.278051 0.685349 -0.026662 0.039 Uiso 1 1 calc R . . . .
C69 C 0.2102(7) 0.6222(6) 0.0430(3) 0.0272(17) Uani 1 1 d . U . . .
H69 H 0.286147 0.591932 0.061940 0.033 Uiso 1 1 calc R . . . .
Au02 Au 0.67661(3) 0.91305(3) 0.11429(2) 0.02342(11) Uani 1 1 d . U . . .
P2 P 0.76099(17) 1.00727(16) 0.16679(7) 0.0208(4) Uani 1 1 d . U . . .
N2 N 0.4738(6) 0.7043(6) 0.0203(3) 0.0411(17) Uani 1 1 d . U . . .
C24 C 0.5956(7) 0.8265(6) 0.0728(3) 0.0238(16) Uani 1 1 d . U . . .
C25 C 0.6439(7) 0.7025(6) 0.0714(3) 0.0265(17) Uani 1 1 d . U . . .
H25 H 0.719897 0.655571 0.088746 0.032 Uiso 1 1 calc R . . . .
C26 C 0.5812(8) 0.6469(7) 0.0447(3) 0.038(2) Uani 1 1 d . U . . .
H26 H 0.618059 0.562803 0.044116 0.045 Uiso 1 1 calc R . . . .
C27 C 0.4822(7) 0.8843(7) 0.0463(3) 0.0281(18) Uani 1 1 d . U . . .
H27 H 0.442406 0.968547 0.045454 0.034 Uiso 1 1 calc R . . . .
C28 C 0.4279(7) 0.8214(8) 0.0216(3) 0.038(2) Uani 1 1 d . U . . .
H28 H 0.351249 0.865335 0.004174 0.046 Uiso 1 1 calc R . . . .
C29 C 0.7811(6) 0.9354(6) 0.2365(3) 0.0189(15) Uani 1 1 d . U . . .
C30 C 0.8985(7) 0.8766(6) 0.2593(3) 0.0281(18) Uani 1 1 d . U . . .
H30 H 0.970609 0.878869 0.239376 0.034 Uiso 1 1 calc R . . . .
C31 C 0.9086(8) 0.8149(7) 0.3114(3) 0.038(2) Uani 1 1 d . U . . .
H31 H 0.988107 0.774389 0.326908 0.046 Uiso 1 1 calc R . . . .
C32 C 0.8058(8) 0.8118(7) 0.3405(3) 0.040(2) Uani 1 1 d . U . . .
H32 H 0.814253 0.769162 0.375975 0.048 Uiso 1 1 calc R . . . .
C33 C 0.6885(8) 0.8710(7) 0.3186(3) 0.0361(19) Uani 1 1 d . U . . .
H33 H 0.616775 0.870040 0.339195 0.043 Uiso 1 1 calc R . . . .
C34 C 0.6771(7) 0.9314(6) 0.2661(3) 0.0292(18) Uani 1 1 d . U . . .
H34 H 0.597397 0.970176 0.250629 0.035 Uiso 1 1 calc R . . . .
C35 C 0.6647(7) 1.1635(6) 0.1726(3) 0.0243(16) Uani 1 1 d . U . . .
C36 C 0.6427(7) 1.2142(6) 0.2214(3) 0.0282(18) Uani 1 1 d . U . . .
H36 H 0.678733 1.167109 0.254110 0.034 Uiso 1 1 calc R . . . .
C37 C 0.5679(7) 1.3339(7) 0.2228(4) 0.038(2) Uani 1 1 d . U . . .
H37 H 0.550697 1.368275 0.256480 0.046 Uiso 1 1 calc R . . . .
C38 C 0.5188(7) 1.4028(7) 0.1747(4) 0.037(2) Uani 1 1 d . U . . .
H38 H 0.469781 1.485186 0.175302 0.045 Uiso 1 1 calc R . . . .
C39 C 0.5407(7) 1.3525(7) 0.1263(4) 0.0340(19) Uani 1 1 d . U . . .
H39 H 0.505646 1.400055 0.093510 0.041 Uiso 1 1 calc R . . . .
C40 C 0.6134(6) 1.2327(6) 0.1247(3) 0.0267(17) Uani 1 1 d . U . . .
H40 H 0.628131 1.198258 0.091098 0.032 Uiso 1 1 calc R . . . .
C41 C 0.9094(7) 1.0106(6) 0.1435(3) 0.0216(16) Uani 1 1 d . U . . .
C42 C 0.9708(6) 1.0679(7) 0.1683(3) 0.0262(17) Uani 1 1 d . U . . .
H42 H 0.932735 1.110708 0.198591 0.031 Uiso 1 1 calc R . . . .
C43 C 1.0858(7) 1.0640(7) 0.1498(3) 0.0320(19) Uani 1 1 d . U . . .
H43 H 1.125336 1.106257 0.166797 0.038 Uiso 1 1 calc R . . . .
C44 C 1.1450(7) 0.9995(7) 0.1070(4) 0.045(2) Uani 1 1 d . U . . .
H44 H 1.225173 0.996731 0.094650 0.054 Uiso 1 1 calc R . . . .
C45 C 1.0870(7) 0.9392(7) 0.0821(4) 0.044(2) Uani 1 1 d . U . . .
H45 H 1.127717 0.893501 0.052897 0.053 Uiso 1 1 calc R . . . .
C46 C 0.9706(7) 0.9450(7) 0.0995(3) 0.0339(19) Uani 1 1 d . U . . .
H46 H 0.930526 0.904512 0.081672 0.041 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.3027(19) . ?
Au1 C1 2.044(7) . ?
P1 C6 1.829(7) . ?
P1 C12 1.824(7) . ?
P1 C18 1.820(8) . ?
N1 C3 1.309(11) . ?
N1 C4 1.329(11) . ?
C1 C2 1.382(10) . ?
C1 C5 1.382(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(11) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.372(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.385(10) . ?
C6 C11 1.386(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.375(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(13) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(13) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.396(10) . ?
C12 C17 1.372(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.372(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(10) . ?
C18 C23 1.379(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.375(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.373(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(11) . ?
C23 H23 0.9500 . ?
Au2 P3 2.2920(18) . ?
Au2 C47 2.040(7) . ?
P3 C52 1.819(7) . ?
P3 C58 1.813(7) . ?
P3 C64 1.815(7) . ?
N3 C49 1.318(10) . ?
N3 C50 1.297(9) . ?
C47 C48 1.377(10) . ?
C47 C51 1.401(10) . ?
C48 H48 0.9500 . ?
C48 C49 1.379(11) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C50 C51 1.342(10) . ?
C51 H51 0.9500 . ?
C52 C53 1.385(10) . ?
C52 C57 1.394(10) . ?
C53 H53 0.9500 . ?
C53 C54 1.400(10) . ?
C54 H54 0.9500 . ?
C54 C55 1.378(10) . ?
C55 H55 0.9500 . ?
C55 C56 1.385(11) . ?
C56 H56 0.9500 . ?
C56 C57 1.364(10) . ?
C57 H57 0.9500 . ?
C58 C59 1.393(10) . ?
C58 C63 1.390(10) . ?
C59 H59 0.9500 . ?
C59 C60 1.379(10) . ?
C60 H60 0.9500 . ?
C60 C61 1.387(10) . ?
C61 H61 0.9500 . ?
C61 C62 1.374(10) . ?
C62 H62 0.9500 . ?
C62 C63 1.391(10) . ?
C63 H63 0.9500 . ?
C64 C65 1.363(10) . ?
C64 C69 1.393(10) . ?
C65 H65 0.9500 . ?
C65 C66 1.383(11) . ?
C66 H66 0.9500 . ?
C66 C67 1.379(11) . ?
C67 H67 0.9500 . ?
C67 C68 1.372(11) . ?
C68 H68 0.9500 . ?
C68 C69 1.375(10) . ?
C69 H69 0.9500 . ?
Au02 P2 2.3045(18) . ?
Au02 C24 2.041(7) . ?
P2 C29 1.814(7) . ?
P2 C35 1.824(7) . ?
P2 C41 1.796(7) . ?
N2 C26 1.325(10) . ?
N2 C28 1.323(10) . ?
C24 C25 1.401(10) . ?
C24 C27 1.402(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.398(10) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.370(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.401(10) . ?
C29 C34 1.385(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.393(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.361(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.393(11) . ?
C33 H33 0.9500 . ?
C33 C34 1.392(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(10) . ?
C35 C40 1.387(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.391(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.383(11) . ?
C38 H38 0.9500 . ?
C38 C39 1.372(11) . ?
C39 H39 0.9500 . ?
C39 C40 1.385(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.378(9) . ?
C41 C46 1.414(10) . ?
C42 H42 0.9500 . ?
C42 C43 1.369(10) . ?
C43 H43 0.9500 . ?
C43 C44 1.379(11) . ?
C44 H44 0.9500 . ?
C44 C45 1.379(11) . ?
C45 H45 0.9500 . ?
C45 C46 1.371(10) . ?
C46 H46 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 P1 175.3(2) . . ?
C6 P1 Au1 112.5(2) . . ?
C12 P1 Au1 116.5(2) . . ?
C12 P1 C6 104.4(3) . . ?
C18 P1 Au1 110.5(2) . . ?
C18 P1 C6 105.4(3) . . ?
C18 P1 C12 106.8(3) . . ?
C3 N1 C4 114.0(8) . . ?
C2 C1 Au1 126.1(6) . . ?
C2 C1 C5 112.6(7) . . ?
C5 C1 Au1 121.0(6) . . ?
C1 C2 H2 118.7 . . ?
C3 C2 C1 122.6(8) . . ?
C3 C2 H2 118.7 . . ?
N1 C3 C2 124.3(8) . . ?
N1 C3 H3 117.9 . . ?
C2 C3 H3 117.9 . . ?
N1 C4 H4 117.3 . . ?
N1 C4 C5 125.4(9) . . ?
C5 C4 H4 117.3 . . ?
C1 C5 H5 119.5 . . ?
C4 C5 C1 121.1(8) . . ?
C4 C5 H5 119.5 . . ?
C7 C6 P1 121.9(6) . . ?
C11 C6 P1 118.1(6) . . ?
C11 C6 C7 119.9(7) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.7(9) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.8(9) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.7(9) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.7(9) . . ?
C11 C10 H10 119.6 . . ?
C6 C11 C10 119.2(8) . . ?
C6 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C13 C12 P1 120.6(6) . . ?
C17 C12 P1 119.7(5) . . ?
C17 C12 C13 119.7(7) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(8) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.2(8) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.1(8) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0(7) . . ?
C17 C16 H16 120.0 . . ?
C12 C17 C16 120.2(7) . . ?
C12 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 P1 122.2(6) . . ?
C23 C18 P1 118.4(6) . . ?
C23 C18 C19 119.3(7) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.3(8) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(8) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.7(8) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.1(8) . . ?
C23 C22 H22 120.4 . . ?
C18 C23 C22 121.2(8) . . ?
C18 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C47 Au2 P3 174.4(2) . . ?
C52 P3 Au2 113.5(2) . . ?
C58 P3 Au2 117.0(2) . . ?
C58 P3 C52 104.3(3) . . ?
C64 P3 Au2 107.8(2) . . ?
C64 P3 C52 106.3(3) . . ?
C64 P3 C58 107.4(3) . . ?
C50 N3 C49 112.8(7) . . ?
C48 C47 Au2 124.5(6) . . ?
C48 C47 C51 113.3(7) . . ?
C51 C47 Au2 122.1(6) . . ?
C47 C48 H48 119.5 . . ?
C47 C48 C49 121.0(8) . . ?
C49 C48 H48 119.5 . . ?
N3 C49 C48 125.0(8) . . ?
N3 C49 H49 117.5 . . ?
C48 C49 H49 117.5 . . ?
N3 C50 H50 115.8 . . ?
N3 C50 C51 128.3(8) . . ?
C51 C50 H50 115.8 . . ?
C47 C51 H51 120.2 . . ?
C50 C51 C47 119.6(7) . . ?
C50 C51 H51 120.2 . . ?
C53 C52 P3 121.7(6) . . ?
C53 C52 C57 119.7(7) . . ?
C57 C52 P3 118.5(5) . . ?
C52 C53 H53 120.2 . . ?
C52 C53 C54 119.6(7) . . ?
C54 C53 H53 120.2 . . ?
C53 C54 H54 120.1 . . ?
C55 C54 C53 119.8(7) . . ?
C55 C54 H54 120.1 . . ?
C54 C55 H55 119.9 . . ?
C54 C55 C56 120.2(7) . . ?
C56 C55 H55 119.9 . . ?
C55 C56 H56 119.8 . . ?
C57 C56 C55 120.4(7) . . ?
C57 C56 H56 119.8 . . ?
C52 C57 H57 119.9 . . ?
C56 C57 C52 120.3(7) . . ?
C56 C57 H57 119.9 . . ?
C59 C58 P3 122.1(5) . . ?
C63 C58 P3 119.0(5) . . ?
C63 C58 C59 118.9(7) . . ?
C58 C59 H59 119.9 . . ?
C60 C59 C58 120.2(7) . . ?
C60 C59 H59 119.9 . . ?
C59 C60 H60 119.6 . . ?
C59 C60 C61 120.8(7) . . ?
C61 C60 H60 119.6 . . ?
C60 C61 H61 120.3 . . ?
C62 C61 C60 119.5(7) . . ?
C62 C61 H61 120.3 . . ?
C61 C62 H62 119.9 . . ?
C61 C62 C63 120.3(7) . . ?
C63 C62 H62 119.9 . . ?
C58 C63 C62 120.5(7) . . ?
C58 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C65 C64 P3 124.2(6) . . ?
C65 C64 C69 119.2(7) . . ?
C69 C64 P3 116.5(5) . . ?
C64 C65 H65 119.8 . . ?
C64 C65 C66 120.3(8) . . ?
C66 C65 H65 119.8 . . ?
C65 C66 H66 119.8 . . ?
C67 C66 C65 120.4(8) . . ?
C67 C66 H66 119.8 . . ?
C66 C67 H67 120.2 . . ?
C68 C67 C66 119.6(7) . . ?
C68 C67 H67 120.2 . . ?
C67 C68 H68 120.0 . . ?
C67 C68 C69 120.0(7) . . ?
C69 C68 H68 120.0 . . ?
C64 C69 H69 119.7 . . ?
C68 C69 C64 120.5(7) . . ?
C68 C69 H69 119.7 . . ?
C24 Au02 P2 175.89(19) . . ?
C29 P2 Au02 110.4(2) . . ?
C29 P2 C35 105.5(3) . . ?
C35 P2 Au02 113.9(2) . . ?
C41 P2 Au02 115.6(2) . . ?
C41 P2 C29 106.3(3) . . ?
C41 P2 C35 104.2(3) . . ?
C28 N2 C26 115.3(7) . . ?
C25 C24 Au02 123.0(5) . . ?
C25 C24 C27 113.6(6) . . ?
C27 C24 Au02 123.2(5) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.7(7) . . ?
C26 C25 H25 119.7 . . ?
N2 C26 C25 124.1(7) . . ?
N2 C26 H26 118.0 . . ?
C25 C26 H26 118.0 . . ?
C24 C27 H27 119.4 . . ?
C28 C27 C24 121.1(7) . . ?
C28 C27 H27 119.4 . . ?
N2 C28 C27 125.1(8) . . ?
N2 C28 H28 117.5 . . ?
C27 C28 H28 117.5 . . ?
C30 C29 P2 122.1(5) . . ?
C34 C29 P2 118.2(5) . . ?
C34 C29 C30 119.5(7) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.4(7) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.8(8) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(7) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 120.3 . . ?
C32 C33 C34 119.5(7) . . ?
C34 C33 H33 120.3 . . ?
C29 C34 C33 120.4(7) . . ?
C29 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C36 C35 P2 123.3(6) . . ?
C36 C35 C40 119.8(7) . . ?
C40 C35 P2 116.9(5) . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.1(7) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 120.2 . . ?
C38 C37 C36 119.6(8) . . ?
C38 C37 H37 120.2 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.3(8) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.4(8) . . ?
C40 C39 H39 119.8 . . ?
C35 C40 C39 119.7(7) . . ?
C35 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C42 C41 P2 123.6(6) . . ?
C42 C41 C46 117.8(7) . . ?
C46 C41 P2 118.5(5) . . ?
C41 C42 H42 119.5 . . ?
C41 C42 C43 121.0(7) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 H43 119.6 . . ?
C42 C43 C44 120.8(7) . . ?
C44 C43 H43 119.6 . . ?
C43 C44 H44 120.3 . . ?
C45 C44 C43 119.5(7) . . ?
C45 C44 H44 120.3 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.0(8) . . ?
C46 C45 H45 120.0 . . ?
C41 C46 H46 119.6 . . ?
C45 C46 C41 120.9(7) . . ?
C45 C46 H46 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 P1 C6 C7 -124.5(6) . . . . ?
Au1 P1 C6 C11 55.2(6) . . . . ?
Au1 P1 C12 C13 -159.0(5) . . . . ?
Au1 P1 C12 C17 22.7(7) . . . . ?
Au1 P1 C18 C19 -124.4(6) . . . . ?
Au1 P1 C18 C23 51.8(6) . . . . ?
Au1 C1 C2 C3 173.4(6) . . . . ?
Au1 C1 C5 C4 -174.0(8) . . . . ?
P1 C6 C7 C8 179.1(6) . . . . ?
P1 C6 C11 C10 -179.4(6) . . . . ?
P1 C12 C13 C14 -179.1(7) . . . . ?
P1 C12 C17 C16 178.8(6) . . . . ?
P1 C18 C19 C20 176.7(6) . . . . ?
P1 C18 C23 C22 -177.5(6) . . . . ?
N1 C4 C5 C1 -0.1(18) . . . . ?
C1 C2 C3 N1 0.5(14) . . . . ?
C2 C1 C5 C4 0.4(14) . . . . ?
C3 N1 C4 C5 -0.1(17) . . . . ?
C4 N1 C3 C2 -0.1(14) . . . . ?
C5 C1 C2 C3 -0.6(12) . . . . ?
C6 P1 C12 C13 -34.2(7) . . . . ?
C6 P1 C12 C17 147.4(6) . . . . ?
C6 P1 C18 C19 113.8(6) . . . . ?
C6 P1 C18 C23 -70.0(6) . . . . ?
C6 C7 C8 C9 0.9(12) . . . . ?
C7 C6 C11 C10 0.2(11) . . . . ?
C7 C8 C9 C10 -0.9(13) . . . . ?
C8 C9 C10 C11 0.5(13) . . . . ?
C9 C10 C11 C6 -0.2(12) . . . . ?
C11 C6 C7 C8 -0.6(12) . . . . ?
C12 P1 C6 C7 108.3(7) . . . . ?
C12 P1 C6 C11 -72.1(6) . . . . ?
C12 P1 C18 C19 3.2(7) . . . . ?
C12 P1 C18 C23 179.4(6) . . . . ?
C12 C13 C14 C15 0.7(13) . . . . ?
C13 C12 C17 C16 0.4(11) . . . . ?
C13 C14 C15 C16 -0.3(13) . . . . ?
C14 C15 C16 C17 -0.1(12) . . . . ?
C15 C16 C17 C12 0.0(12) . . . . ?
C17 C12 C13 C14 -0.8(12) . . . . ?
C18 P1 C6 C7 -4.0(7) . . . . ?
C18 P1 C6 C11 175.6(6) . . . . ?
C18 P1 C12 C13 77.0(7) . . . . ?
C18 P1 C12 C17 -101.3(6) . . . . ?
C18 C19 C20 C21 -0.1(11) . . . . ?
C19 C18 C23 C22 -1.2(11) . . . . ?
C19 C20 C21 C22 0.2(12) . . . . ?
C20 C21 C22 C23 -0.9(12) . . . . ?
C21 C22 C23 C18 1.4(12) . . . . ?
C23 C18 C19 C20 0.5(11) . . . . ?
Au2 P3 C52 C53 -129.7(5) . . . . ?
Au2 P3 C52 C57 51.5(6) . . . . ?
Au2 P3 C58 C59 -154.5(5) . . . . ?
Au2 P3 C58 C63 25.3(6) . . . . ?
Au2 P3 C64 C65 -123.5(6) . . . . ?
Au2 P3 C64 C69 52.2(6) . . . . ?
Au2 C47 C48 C49 -179.9(6) . . . . ?
Au2 C47 C51 C50 179.7(5) . . . . ?
P3 C52 C53 C54 -179.7(5) . . . . ?
P3 C52 C57 C56 177.4(6) . . . . ?
P3 C58 C59 C60 178.3(6) . . . . ?
P3 C58 C63 C62 -178.3(5) . . . . ?
P3 C64 C65 C66 175.1(6) . . . . ?
P3 C64 C69 C68 -176.9(5) . . . . ?
N3 C50 C51 C47 -0.3(12) . . . . ?
C47 C48 C49 N3 0.6(14) . . . . ?
C48 C47 C51 C50 -0.6(10) . . . . ?
C49 N3 C50 C51 1.3(12) . . . . ?
C50 N3 C49 C48 -1.4(13) . . . . ?
C51 C47 C48 C49 0.4(11) . . . . ?
C52 P3 C58 C59 -28.2(7) . . . . ?
C52 P3 C58 C63 151.6(6) . . . . ?
C52 P3 C64 C65 114.5(7) . . . . ?
C52 P3 C64 C69 -69.8(6) . . . . ?
C52 C53 C54 C55 2.0(10) . . . . ?
C53 C52 C57 C56 -1.5(10) . . . . ?
C53 C54 C55 C56 -0.6(11) . . . . ?
C54 C55 C56 C57 -1.8(11) . . . . ?
C55 C56 C57 C52 2.8(11) . . . . ?
C57 C52 C53 C54 -0.9(10) . . . . ?
C58 P3 C52 C53 101.9(6) . . . . ?
C58 P3 C52 C57 -77.0(6) . . . . ?
C58 P3 C64 C65 3.3(7) . . . . ?
C58 P3 C64 C69 179.0(5) . . . . ?
C58 C59 C60 C61 0.9(12) . . . . ?
C59 C58 C63 C62 1.6(10) . . . . ?
C59 C60 C61 C62 -0.2(12) . . . . ?
C60 C61 C62 C63 0.2(11) . . . . ?
C61 C62 C63 C58 -0.9(11) . . . . ?
C63 C58 C59 C60 -1.6(11) . . . . ?
C64 P3 C52 C53 -11.4(7) . . . . ?
C64 P3 C52 C57 169.8(5) . . . . ?
C64 P3 C58 C59 84.3(6) . . . . ?
C64 P3 C58 C63 -95.9(6) . . . . ?
C64 C65 C66 C67 1.8(13) . . . . ?
C65 C64 C69 C68 -1.0(11) . . . . ?
C65 C66 C67 C68 -1.5(13) . . . . ?
C66 C67 C68 C69 0.0(12) . . . . ?
C67 C68 C69 C64 1.2(11) . . . . ?
C69 C64 C65 C66 -0.5(11) . . . . ?
Au02 P2 C29 C30 115.2(5) . . . . ?
Au02 P2 C29 C34 -59.9(6) . . . . ?
Au02 P2 C35 C36 135.5(6) . . . . ?
Au02 P2 C35 C40 -45.3(6) . . . . ?
Au02 P2 C41 C42 176.8(5) . . . . ?
Au02 P2 C41 C46 -7.2(6) . . . . ?
Au02 C24 C25 C26 176.6(5) . . . . ?
Au02 C24 C27 C28 -176.2(5) . . . . ?
P2 C29 C30 C31 -174.8(6) . . . . ?
P2 C29 C34 C33 176.1(5) . . . . ?
P2 C35 C36 C37 -179.8(6) . . . . ?
P2 C35 C40 C39 -179.2(5) . . . . ?
P2 C41 C42 C43 177.7(6) . . . . ?
P2 C41 C46 C45 -176.3(6) . . . . ?
C24 C25 C26 N2 -1.3(12) . . . . ?
C24 C27 C28 N2 0.3(12) . . . . ?
C25 C24 C27 C28 -0.4(10) . . . . ?
C26 N2 C28 C27 -0.6(12) . . . . ?
C27 C24 C25 C26 0.9(10) . . . . ?
C28 N2 C26 C25 1.0(11) . . . . ?
C29 P2 C35 C36 14.2(7) . . . . ?
C29 P2 C35 C40 -166.6(5) . . . . ?
C29 P2 C41 C42 -60.2(7) . . . . ?
C29 P2 C41 C46 115.8(6) . . . . ?
C29 C30 C31 C32 -0.5(12) . . . . ?
C30 C29 C34 C33 0.9(10) . . . . ?
C30 C31 C32 C33 -0.2(12) . . . . ?
C31 C32 C33 C34 1.2(12) . . . . ?
C32 C33 C34 C29 -1.6(11) . . . . ?
C34 C29 C30 C31 0.2(10) . . . . ?
C35 P2 C29 C30 -121.2(6) . . . . ?
C35 P2 C29 C34 63.7(6) . . . . ?
C35 P2 C41 C42 51.0(7) . . . . ?
C35 P2 C41 C46 -133.0(6) . . . . ?
C35 C36 C37 C38 -1.9(11) . . . . ?
C36 C35 C40 C39 0.1(11) . . . . ?
C36 C37 C38 C39 1.9(11) . . . . ?
C37 C38 C39 C40 -0.9(11) . . . . ?
C38 C39 C40 C35 -0.1(11) . . . . ?
C40 C35 C36 C37 0.9(11) . . . . ?
C41 P2 C29 C30 -11.0(6) . . . . ?
C41 P2 C29 C34 174.0(5) . . . . ?
C41 P2 C35 C36 -97.6(6) . . . . ?
C41 P2 C35 C40 81.6(6) . . . . ?
C41 C42 C43 C44 -2.0(12) . . . . ?
C42 C41 C46 C45 -0.1(11) . . . . ?
C42 C43 C44 C45 0.6(13) . . . . ?
C43 C44 C45 C46 1.0(13) . . . . ?
C44 C45 C46 C41 -1.2(13) . . . . ?
C46 C41 C42 C43 1.7(11) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.550 0.158 0.332 211.3 56.6 ?
2 0.205 -0.158 0.668 211.3 54.3 ?
3 0.220 0.065 -0.005 10.3 0.0 ?
4 0.780 -0.065 0.005 10.3 0.5 ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_THETM01_final               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Due to poor crystal quality, we could
only obtain diffraction data up to 1.0 A for this compound (Cu Ka).
;
# end Validation Reply Form



