#------------------------------------------------------------------------------
#$Date: 2020-10-06 11:54:57 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257545 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/52/7705254.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7705254
loop_
_publ_author_name
'Onn, Chee S.'
'Hill, Anthony F.'
'Olding, Angus'
_publ_section_title
;
 Metal coordination of phosphoniocarbynes.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12731
_journal_page_last               12741
_journal_paper_doi               10.1039/d0dt02737e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C26 H33 Au B Cl N6 O2 P W, F6 P'
_chemical_formula_sum            'C26 H33 Au B Cl F6 N6 O2 P2 W'
_chemical_formula_weight         1064.60
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-07-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_audit_update_record
;
2020-08-05 deposited with the CCDC.	2020-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.2679(5)
_cell_length_b                   24.0778(19)
_cell_length_c                   24.2183(8)
_cell_measurement_reflns_used    4392
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      27.0810
_cell_measurement_theta_min      3.7650
_cell_volume                     7153.7(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_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)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.816
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -48.00  74.00   1.00  144.31    --   13.38   0.00-180.00  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0247138000
_diffrn_orient_matrix_UB_12      0.0219731000
_diffrn_orient_matrix_UB_13      -0.0149692000
_diffrn_orient_matrix_UB_21      -0.0301785000
_diffrn_orient_matrix_UB_22      -0.0195746000
_diffrn_orient_matrix_UB_23      -0.0156231000
_diffrn_orient_matrix_UB_31      -0.0427196000
_diffrn_orient_matrix_UB_32      0.0011937000
_diffrn_orient_matrix_UB_33      0.0197257000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0771
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.816
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17300
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.816
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.417
_diffrn_reflns_theta_min         3.463
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.539
_exptl_absorpt_correction_T_max  0.68345
_exptl_absorpt_correction_T_min  0.67654
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.79a (Rigaku Oxford Diffraction, 2020)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear intense red'
_exptl_crystal_density_diffrn    1.977
_exptl_crystal_description       plate
_exptl_crystal_F_000             4048
_exptl_crystal_size_max          0.142
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.035
_exptl_crystal_size_rad          0.034
_refine_diff_density_max         4.092
_refine_diff_density_min         -1.936
_refine_diff_density_rms         0.274
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7351
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0669
_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)+(0.0610P)²+133.9816P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1760
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5361
_reflns_number_total             7351
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02737e2.cif
_cod_data_source_block           Compound_4
_cod_depositor_comments
'Adding full bibliography for 7705254--7705258.cif.'
_cod_database_code               7705254
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Au1 C26 Cl1 H33 B1 F6 N6 O2 P2 W1'
_chemical_oxdiff_usercomment     'DCM ethanol'
_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.
;
_reflns_odcompleteness_completeness 95.24
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C21, C22, C23, C24, C25, C26
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26: within 0.8A with sigma
of 0.02 and sigma for terminal atoms of 0.04 within 0.8A
4.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C16(H16), C11(H11), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26)
4.b Fitted hexagon refined as free rotating group:
 C21(C22,C23,C24,C25,C26)
4.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C4(H4A,H4B,H4C), C9(H9A,H9B,H9C), C13(H13A,H13B,H13C),
 C19(H19A,H19B,H19C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C8(H8A,H8B,H8C)
;
_ins_header
;
TITL CO_AO_AuCl_scale_sph corr in Pbca 
REM Pbca (#61 in standard setting)
CELL 0.71073  12.267860  24.077791  24.218345  90.0000  90.0000  90.0000
ZERR    8.00   0.000534   0.001924   0.000807   0.0000   0.0000   0.0000
LATT  1
SYMM -x+1/2,-y, z+1/2 
SYMM -x, y+1/2,-z+1/2 
SYMM  x+1/2,-y+1/2,-z 
SFAC C H B N O F P Cl W Au
UNIT 208.00 264.00 8.00 48.00 16.00 48.00 16.00 8.00 8.00 8.00
TREF
HKLF 4
END
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.220
_oxdiff_exptl_absorpt_empirical_full_min 0.869
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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 0.20129(4) 0.44779(2) 0.27635(2) 0.03045(17) Uani 1 1 d . . . . .
W1 W 0.22566(4) 0.49278(2) 0.38024(2) 0.02659(16) Uani 1 1 d . . . . .
Cl1 Cl 0.1109(3) 0.46425(16) 0.19597(14) 0.0411(8) Uani 1 1 d . . . . .
P1 P 0.3643(4) 0.36593(17) 0.34952(16) 0.0416(9) Uani 1 1 d . . . . .
P2 P -0.2675(4) 0.26779(17) 0.35715(17) 0.0428(10) Uani 1 1 d . . . . .
N6 N 0.1284(8) 0.6017(4) 0.3332(4) 0.025(2) Uani 1 1 d . . . . .
N3 N 0.0484(9) 0.4905(4) 0.3740(4) 0.027(2) Uani 1 1 d . . . . .
N1 N 0.1966(9) 0.5539(4) 0.4462(4) 0.025(2) Uani 1 1 d . . . . .
N5 N 0.2171(8) 0.5666(4) 0.3283(4) 0.028(2) Uani 1 1 d . . . . .
N2 N 0.1168(8) 0.5934(5) 0.4359(4) 0.029(2) Uani 1 1 d . . . . .
O2 O 0.2075(10) 0.4100(5) 0.4810(4) 0.052(3) Uani 1 1 d . . . . .
C1 C 0.2885(11) 0.4278(5) 0.3473(5) 0.028(3) Uani 1 1 d . . . . .
F3 F -0.2704(10) 0.3337(4) 0.3566(5) 0.075(3) Uani 1 1 d . . . . .
N4 N -0.0118(9) 0.5390(4) 0.3751(4) 0.029(2) Uani 1 1 d . . . . .
C15 C 0.2805(10) 0.5879(5) 0.2879(5) 0.025(3) Uani 1 1 d . . . . .
C2 C 0.3859(17) 0.5088(6) 0.3961(6) 0.045(4) Uani 1 1 d . . . . .
O1 O 0.4731(9) 0.5200(5) 0.4060(4) 0.047(3) Uani 1 1 d . . . . .
C3 C 0.2163(12) 0.4382(6) 0.4434(5) 0.034(3) Uani 1 1 d . . . . .
F1 F -0.3473(12) 0.2672(5) 0.3065(6) 0.102(5) Uani 1 1 d . . . . .
C17 C 0.1382(11) 0.6442(5) 0.2983(5) 0.029(3) Uani 1 1 d . . . . .
F4 F -0.1677(12) 0.2695(6) 0.3145(6) 0.107(5) Uani 1 1 d . . . . .
C6 C 0.1921(12) 0.6139(6) 0.5162(5) 0.037(3) Uani 1 1 d . . . . .
H6 H 0.207864 0.631692 0.549395 0.045 Uiso 1 1 calc R U . . .
C16 C 0.2356(12) 0.6345(5) 0.2691(5) 0.029(3) Uani 1 1 d . . . . .
H16 H 0.263862 0.656908 0.241258 0.035 Uiso 1 1 calc R U . . .
F5 F -0.2658(12) 0.2032(4) 0.3568(5) 0.085(4) Uani 1 1 d . . . . .
C14 C 0.3819(13) 0.5613(6) 0.2705(5) 0.039(4) Uani 1 1 d . . . . .
H14A H 0.434679 0.563797 0.299619 0.059 Uiso 1 1 calc R U . . .
H14B H 0.409390 0.579648 0.238156 0.059 Uiso 1 1 calc R U . . .
H14C H 0.368195 0.522930 0.262134 0.059 Uiso 1 1 calc R U . . .
C12 C -0.1180(11) 0.5278(6) 0.3729(5) 0.030(3) Uani 1 1 d . . . . .
F2 F -0.3631(13) 0.2673(6) 0.3990(7) 0.123(6) Uani 1 1 d . . . . .
C10 C -0.0228(11) 0.4487(6) 0.3698(5) 0.029(3) Uani 1 1 d . . . . .
F6 F -0.1819(13) 0.2687(5) 0.4059(6) 0.108(5) Uani 1 1 d . . . . .
C5 C 0.2426(11) 0.5674(7) 0.4959(5) 0.035(3) Uani 1 1 d . . . . .
C4 C 0.3325(13) 0.5351(7) 0.5214(6) 0.044(4) Uani 1 1 d . . . . .
H4A H 0.338861 0.499798 0.503222 0.066 Uiso 1 1 calc R U . . .
H4B H 0.317126 0.529302 0.559865 0.066 Uiso 1 1 calc R U . . .
H4C H 0.399673 0.555184 0.517681 0.066 Uiso 1 1 calc R U . . .
C7 C 0.1137(12) 0.6295(5) 0.4785(5) 0.031(3) Uani 1 1 d . . . . .
C11 C -0.1276(13) 0.4704(6) 0.3686(5) 0.037(3) Uani 1 1 d . . . . .
H11 H -0.192071 0.450276 0.365480 0.045 Uiso 1 1 calc R U . . .
C9 C 0.0083(12) 0.3887(6) 0.3686(6) 0.040(3) Uani 1 1 d . . . . .
H9A H 0.050754 0.381293 0.336092 0.060 Uiso 1 1 calc R U . . .
H9B H -0.056348 0.366231 0.368068 0.060 Uiso 1 1 calc R U . . .
H9C H 0.050542 0.379962 0.400809 0.060 Uiso 1 1 calc R U . . .
C13 C -0.2057(12) 0.5703(7) 0.3731(6) 0.040(4) Uani 1 1 d . . . . .
H13A H -0.196689 0.594335 0.404441 0.061 Uiso 1 1 calc R U . . .
H13B H -0.275435 0.552329 0.375203 0.061 Uiso 1 1 calc R U . . .
H13C H -0.201783 0.591869 0.339808 0.061 Uiso 1 1 calc R U . . .
C19 C 0.4704(13) 0.3722(7) 0.4006(7) 0.053(4) Uani 1 1 d . . . . .
H19A H 0.511286 0.405516 0.394083 0.079 Uiso 1 1 calc R U . . .
H19B H 0.518037 0.340638 0.398325 0.079 Uiso 1 1 calc R U . . .
H19C H 0.438287 0.373697 0.436768 0.079 Uiso 1 1 calc R U . . .
C18 C 0.0615(13) 0.6905(6) 0.2936(6) 0.043(4) Uani 1 1 d . . . . .
H18A H -0.009368 0.676415 0.284243 0.064 Uiso 1 1 calc R U . . .
H18B H 0.085814 0.715425 0.265239 0.064 Uiso 1 1 calc R U . . .
H18C H 0.057750 0.709873 0.328148 0.064 Uiso 1 1 calc R U . . .
C20 C 0.4238(14) 0.3533(6) 0.2846(6) 0.047(4) Uani 1 1 d . . . . .
H20A H 0.367661 0.350902 0.257047 0.070 Uiso 1 1 calc R U . . .
H20B H 0.463589 0.318983 0.285713 0.070 Uiso 1 1 calc R U . . .
H20C H 0.472574 0.383112 0.275496 0.070 Uiso 1 1 calc R U . . .
C21 C 0.2767(8) 0.3101(4) 0.3682(4) 0.044(3) Uani 1 1 d G U . . .
C22 C 0.2074(9) 0.2876(5) 0.3287(4) 0.051(4) Uani 1 1 d G U . . .
H22 H 0.210332 0.300150 0.292431 0.061 Uiso 1 1 calc R U . . .
C23 C 0.1339(9) 0.2463(5) 0.3434(5) 0.078(5) Uani 1 1 d G U . . .
H23 H 0.087531 0.231171 0.317011 0.094 Uiso 1 1 calc R U . . .
C24 C 0.1296(11) 0.2275(5) 0.3977(6) 0.092(7) Uani 1 1 d G U . . .
H24 H 0.080329 0.199834 0.407524 0.111 Uiso 1 1 calc R U . . .
C25 C 0.1988(12) 0.2500(5) 0.4372(4) 0.083(6) Uani 1 1 d G U . . .
H25 H 0.195927 0.237476 0.473459 0.099 Uiso 1 1 calc R U . . .
C26 C 0.2724(10) 0.2914(5) 0.4224(4) 0.060(4) Uani 1 1 d G U . . .
H26 H 0.318728 0.306455 0.448879 0.072 Uiso 1 1 calc R U . . .
B7 B 0.0500(13) 0.5936(6) 0.3816(6) 0.030(3) Uani 1 1 d . . . . .
C8 C 0.0363(14) 0.6770(6) 0.4813(5) 0.042(4) Uani 1 1 d . . . . .
H8A H 0.045147 0.699901 0.449153 0.063 Uiso 1 1 calc R U . . .
H8B H 0.050922 0.698559 0.513804 0.063 Uiso 1 1 calc R U . . .
H8C H -0.037031 0.663184 0.482689 0.063 Uiso 1 1 calc R U . . .
H7 H -0.023(10) 0.628(5) 0.381(5) 0.02(3) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 3 33 0.0388
-2 -3 -34 0.0291
16 10 -1 0.0742
-16 -8 6 0.0582
-4 33 0 0.0245
2 -33 4 0.0295
-13 0 23 0.0497
13 -2 -23 0.0423
-1 28 -19 0.0250
1 -28 20 0.0233
-1 -31 -13 0.0152
-1 30 16 0.0140
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
Cl1 Au1 W1 139.97(10) . . ?
C1 Au1 W1 44.0(3) . . ?
C1 Au1 Cl1 176.0(3) . . ?
N3 W1 Au1 79.5(3) . . ?
N3 W1 N1 84.6(4) . . ?
N1 W1 Au1 155.2(2) . . ?
N5 W1 Au1 77.8(3) . . ?
N5 W1 N3 86.1(4) . . ?
N5 W1 N1 82.3(4) . . ?
C1 W1 Au1 48.9(3) . . ?
C1 W1 N3 110.6(5) . . ?
C1 W1 N1 155.9(4) . . ?
C1 W1 N5 116.4(5) . . ?
C1 W1 C2 81.1(6) . . ?
C1 W1 C3 78.9(5) . . ?
C2 W1 Au1 110.5(4) . . ?
C2 W1 N3 168.2(5) . . ?
C2 W1 N1 83.9(5) . . ?
C2 W1 N5 90.1(5) . . ?
C3 W1 Au1 115.4(3) . . ?
C3 W1 N3 88.8(5) . . ?
C3 W1 N1 82.9(4) . . ?
C3 W1 N5 164.8(5) . . ?
C3 W1 C2 92.0(6) . . ?
C1 P1 C19 109.4(7) . . ?
C1 P1 C20 109.8(7) . . ?
C1 P1 C21 109.1(6) . . ?
C20 P1 C19 109.2(8) . . ?
C20 P1 C21 110.3(7) . . ?
C21 P1 C19 108.9(7) . . ?
F3 P2 F4 89.2(7) . . ?
F1 P2 F3 89.4(7) . . ?
F1 P2 F4 88.4(8) . . ?
F1 P2 F6 177.0(9) . . ?
F5 P2 F3 179.1(7) . . ?
F5 P2 F1 89.7(7) . . ?
F5 P2 F4 90.7(7) . . ?
F5 P2 F6 90.5(7) . . ?
F2 P2 F3 89.8(7) . . ?
F2 P2 F1 92.2(10) . . ?
F2 P2 F4 178.8(9) . . ?
F2 P2 F5 90.3(8) . . ?
F2 P2 F6 90.8(10) . . ?
F6 P2 F3 90.4(7) . . ?
F6 P2 F4 88.5(9) . . ?
N5 N6 B7 119.0(10) . . ?
C17 N6 N5 110.2(10) . . ?
C17 N6 B7 129.7(11) . . ?
N4 N3 W1 120.7(8) . . ?
C10 N3 W1 132.6(9) . . ?
C10 N3 N4 106.8(10) . . ?
N2 N1 W1 116.3(7) . . ?
C5 N1 W1 137.0(9) . . ?
C5 N1 N2 106.6(10) . . ?
N6 N5 W1 119.1(7) . . ?
C15 N5 W1 134.4(9) . . ?
C15 N5 N6 106.5(10) . . ?
N1 N2 B7 121.9(10) . . ?
C7 N2 N1 108.9(10) . . ?
C7 N2 B7 129.2(11) . . ?
W1 C1 Au1 87.1(5) . . ?
P1 C1 Au1 119.5(6) . . ?
P1 C1 W1 153.1(7) . . ?
N3 N4 B7 117.7(11) . . ?
C12 N4 N3 110.5(11) . . ?
C12 N4 B7 131.7(12) . . ?
N5 C15 C14 122.3(11) . . ?
C16 C15 N5 109.3(11) . . ?
C16 C15 C14 128.5(12) . . ?
O1 C2 W1 176.7(13) . . ?
O2 C3 W1 175.4(12) . . ?
N6 C17 C16 105.5(12) . . ?
N6 C17 C18 125.3(12) . . ?
C16 C17 C18 129.3(12) . . ?
C5 C6 H6 126.3 . . ?
C5 C6 C7 107.4(11) . . ?
C7 C6 H6 126.3 . . ?
C15 C16 C17 108.6(11) . . ?
C15 C16 H16 125.7 . . ?
C17 C16 H16 125.7 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C12 C11 106.7(12) . . ?
N4 C12 C13 124.6(13) . . ?
C11 C12 C13 128.6(13) . . ?
N3 C10 C11 109.0(12) . . ?
N3 C10 C9 124.2(12) . . ?
C11 C10 C9 126.8(13) . . ?
N1 C5 C6 109.0(12) . . ?
N1 C5 C4 123.1(13) . . ?
C6 C5 C4 127.9(12) . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C7 C6 108.2(11) . . ?
N2 C7 C8 123.1(12) . . ?
C6 C7 C8 128.6(12) . . ?
C12 C11 H11 126.5 . . ?
C10 C11 C12 107.0(13) . . ?
C10 C11 H11 126.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P1 C19 H19A 109.5 . . ?
P1 C19 H19B 109.5 . . ?
P1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P1 C20 H20A 109.5 . . ?
P1 C20 H20B 109.5 . . ?
P1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 P1 119.3(6) . . ?
C22 C21 C26 120.0 . . ?
C26 C21 P1 120.6(6) . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 H26 120.0 . . ?
N6 B7 N2 108.6(11) . . ?
N6 B7 H7 111(5) . . ?
N2 B7 H7 114(5) . . ?
N4 B7 N6 110.0(11) . . ?
N4 B7 N2 110.3(11) . . ?
N4 B7 H7 103(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
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 W1 2.7556(7) . ?
Au1 Cl1 2.275(3) . ?
Au1 C1 2.080(11) . ?
W1 N3 2.181(11) . ?
W1 N1 2.200(10) . ?
W1 N5 2.180(10) . ?
W1 C1 1.917(12) . ?
W1 C2 2.04(2) . ?
W1 C3 2.020(14) . ?
P1 C1 1.758(12) . ?
P1 C19 1.802(16) . ?
P1 C20 1.760(15) . ?
P1 C21 1.779(9) . ?
P2 F3 1.586(11) . ?
P2 F1 1.569(12) . ?
P2 F4 1.603(14) . ?
P2 F5 1.555(11) . ?
P2 F2 1.550(13) . ?
P2 F6 1.580(13) . ?
N6 N5 1.382(14) . ?
N6 C17 1.334(15) . ?
N6 B7 1.527(18) . ?
N3 N4 1.382(15) . ?
N3 C10 1.336(17) . ?
N1 N2 1.388(14) . ?
N1 C5 1.370(15) . ?
N5 C15 1.350(15) . ?
N2 C7 1.351(15) . ?
N2 B7 1.550(18) . ?
O2 C3 1.141(16) . ?
N4 C12 1.332(17) . ?
N4 B7 1.526(18) . ?
C15 C16 1.332(18) . ?
C15 C14 1.461(19) . ?
C2 O1 1.13(2) . ?
C17 C16 1.409(19) . ?
C17 C18 1.461(19) . ?
C6 H6 0.9300 . ?
C6 C5 1.37(2) . ?
C6 C7 1.378(19) . ?
C16 H16 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C12 C11 1.391(19) . ?
C12 C13 1.486(19) . ?
C10 C11 1.39(2) . ?
C10 C9 1.496(19) . ?
C5 C4 1.49(2) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C7 C8 1.489(19) . ?
C11 H11 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 H22 0.9300 . ?
C22 C23 1.3900 . ?
C23 H23 0.9300 . ?
C23 C24 1.3900 . ?
C24 H24 0.9300 . ?
C24 C25 1.3900 . ?
C25 H25 0.9300 . ?
C25 C26 1.3900 . ?
C26 H26 0.9300 . ?
B7 H7 1.23(12) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
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
W1 N3 N4 C12 -177.4(8) . . . . ?
W1 N3 N4 B7 -0.8(13) . . . . ?
W1 N3 C10 C11 178.3(8) . . . . ?
W1 N3 C10 C9 0.2(18) . . . . ?
W1 N1 N2 C7 -176.2(8) . . . . ?
W1 N1 N2 B7 1.4(14) . . . . ?
W1 N1 C5 C6 174.6(10) . . . . ?
W1 N1 C5 C4 -6(2) . . . . ?
W1 N5 C15 C16 179.1(9) . . . . ?
W1 N5 C15 C14 -1(2) . . . . ?
P1 C21 C22 C23 -176.2(9) . . . . ?
P1 C21 C26 C25 176.1(9) . . . . ?
N6 N5 C15 C16 1.1(14) . . . . ?
N6 N5 C15 C14 -179.2(12) . . . . ?
N6 C17 C16 C15 -1.1(15) . . . . ?
N3 N4 C12 C11 -1.9(14) . . . . ?
N3 N4 C12 C13 -179.7(11) . . . . ?
N3 N4 B7 N6 61.0(14) . . . . ?
N3 N4 B7 N2 -58.8(14) . . . . ?
N3 C10 C11 C12 -0.7(14) . . . . ?
N1 N2 C7 C6 0.6(15) . . . . ?
N1 N2 C7 C8 -179.3(12) . . . . ?
N1 N2 B7 N6 -61.2(15) . . . . ?
N1 N2 B7 N4 59.5(15) . . . . ?
N5 N6 C17 C16 1.8(14) . . . . ?
N5 N6 C17 C18 -177.8(12) . . . . ?
N5 N6 B7 N2 53.0(14) . . . . ?
N5 N6 B7 N4 -67.8(14) . . . . ?
N5 C15 C16 C17 -0.1(15) . . . . ?
N2 N1 C5 C6 0.5(15) . . . . ?
N2 N1 C5 C4 -179.6(13) . . . . ?
C1 P1 C21 C22 77.8(8) . . . . ?
C1 P1 C21 C26 -98.3(7) . . . . ?
N4 N3 C10 C11 -0.4(13) . . . . ?
N4 N3 C10 C9 -178.5(11) . . . . ?
N4 C12 C11 C10 1.6(14) . . . . ?
C17 N6 N5 W1 179.8(8) . . . . ?
C17 N6 N5 C15 -1.9(14) . . . . ?
C17 N6 B7 N2 -113.5(14) . . . . ?
C17 N6 B7 N4 125.8(14) . . . . ?
C14 C15 C16 C17 -179.7(13) . . . . ?
C12 N4 B7 N6 -123.3(14) . . . . ?
C12 N4 B7 N2 117.0(14) . . . . ?
C10 N3 N4 C12 1.5(13) . . . . ?
C10 N3 N4 B7 178.1(10) . . . . ?
C5 N1 N2 C7 -0.7(14) . . . . ?
C5 N1 N2 B7 176.9(11) . . . . ?
C5 C6 C7 N2 -0.3(16) . . . . ?
C5 C6 C7 C8 179.6(14) . . . . ?
C7 N2 B7 N6 115.9(14) . . . . ?
C7 N2 B7 N4 -123.5(14) . . . . ?
C7 C6 C5 N1 -0.1(16) . . . . ?
C7 C6 C5 C4 -180.0(14) . . . . ?
C9 C10 C11 C12 177.4(12) . . . . ?
C13 C12 C11 C10 179.3(12) . . . . ?
C19 P1 C1 Au1 157.0(8) . . . . ?
C19 P1 C1 W1 -33(2) . . . . ?
C19 P1 C21 C22 -162.8(8) . . . . ?
C19 P1 C21 C26 21.1(9) . . . . ?
C18 C17 C16 C15 178.5(14) . . . . ?
C20 P1 C1 Au1 37.2(11) . . . . ?
C20 P1 C1 W1 -152.4(19) . . . . ?
C20 P1 C21 C22 -42.9(9) . . . . ?
C20 P1 C21 C26 141.0(8) . . . . ?
C21 P1 C1 Au1 -83.9(8) . . . . ?
C21 P1 C1 W1 87(2) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C21 0.0 . . . . ?
C26 C21 C22 C23 0.0 . . . . ?
B7 N6 N5 W1 10.9(14) . . . . ?
B7 N6 N5 C15 -170.8(11) . . . . ?
B7 N6 C17 C16 169.2(12) . . . . ?
B7 N6 C17 C18 -10(2) . . . . ?
B7 N2 C7 C6 -176.7(13) . . . . ?
B7 N2 C7 C8 3(2) . . . . ?
B7 N4 C12 C11 -177.9(12) . . . . ?
B7 N4 C12 C13 4(2) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.9979 2.9793 32.9746 -0.5022 -0.6640 0.5259
-1.9988 -2.9830 -33.9734 0.4924 0.6495 -0.5883
16.0020 9.9297 -0.9937 -0.1624 -0.6618 -0.6913
-15.9990 -7.9322 5.9894 0.1314 0.5445 0.7921
-4.2884 32.8746 -0.3366 0.8334 -0.5088 0.2158
2.2431 -33.4025 4.1867 -0.8521 0.5207 -0.0531
-12.7368 0.3742 23.0691 -0.0223 0.0166 0.9996
12.7992 -1.6102 -22.8766 -0.0093 0.0027 -1.0000
-0.9518 28.0800 -19.1195 0.9267 -0.2222 -0.3030
0.6327 -27.8337 19.5325 -0.9196 0.2206 0.3250
-1.0828 -31.2434 -13.1948 -0.4622 0.8504 -0.2513
-1.0701 29.7652 16.2723 0.4369 -0.8046 0.4022
