#------------------------------------------------------------------------------
#$Date: 2019-11-07 23:15:36 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223972 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/86/7048640.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_7048640
loop_
_publ_author_name
'Chen, Xiaodan'
'Hinz, Alexander'
'Harmer, Jeffrey R.'
'Li, Zhongshu'
_publ_section_title
;
 Metastable phosphorus neutral monoradical: a key intermediate in the
 bicyclic cage formation.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2549
_journal_page_last               2553
_journal_paper_doi               10.1039/c8dt04842h
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety
'C23 H31 Au Cl N P, C23 H35 Au Cl N P, C6 H5 F'
_chemical_formula_sum            'C52 H71 Au2 Cl2 F N2 P2'
_chemical_formula_weight         1269.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-07-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-09-13 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 130.949(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.0735(15)
_cell_length_b                   10.7348(3)
_cell_length_c                   23.2145(12)
_cell_measurement_reflns_used    8963
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.2630
_cell_measurement_theta_min      3.8650
_cell_volume                     5660.5(9)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  25.00   1.00    3.00    --  -41.14  77.00 150.00   90
  2  ω   -112.00 -23.00   1.00    3.00    --  -41.14 -38.00  30.00   89
  3  ω     94.00 178.00   1.00   12.00    --  106.40 125.00   0.00   84
  4  ω    149.00 175.00   1.00   12.00    --  106.40 125.00  60.00   26
  5  ω    105.00 131.00   1.00   12.00    --  106.40 125.00  60.00   26
  6  ω     81.00 167.00   1.00   12.00    --  106.40  45.00  60.00   86
  7  ω     35.00 113.00   1.00   12.00    --  106.40 -45.00-120.00   78
  8  ω     25.00 109.00   1.00   12.00    --  106.40 -95.00  90.00   84
  9  ω    -66.00 -17.00   1.00    3.00    --  -41.33 -38.00 -60.00   49
 10  ω   -113.00 -19.00   1.00    3.00    --  -41.33 -57.00 150.00   94
 11  ω     58.00 121.00   1.00   12.00    --  106.40-125.00  30.00   63
 12  ω     46.00 132.00   1.00   12.00    --  106.40 -45.00 -30.00   86
 13  ω     33.00 119.00   1.00   12.00    --  106.40 -45.00  90.00   86
 14  ω     79.00 176.00   1.00   12.00    --  106.40  30.00 -90.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0523446000
_diffrn_orient_matrix_UB_12      -0.0852026000
_diffrn_orient_matrix_UB_13      0.0293020000
_diffrn_orient_matrix_UB_21      0.0417081000
_diffrn_orient_matrix_UB_22      0.1130801000
_diffrn_orient_matrix_UB_23      0.0372286000
_diffrn_orient_matrix_UB_31      0.0110586000
_diffrn_orient_matrix_UB_32      -0.0232279000
_diffrn_orient_matrix_UB_33      0.0739793000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_unetI/netI     0.0866
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17955
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.474
_diffrn_reflns_theta_min         3.892
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.279
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.490
_exptl_crystal_description       block
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.590
_refine_diff_density_min         -1.330
_refine_diff_density_rms         0.176
_refine_ls_abs_structure_details
;
 Flack x determined using 3779 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.035(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         10747
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0831P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1445
_reflns_Friedel_coverage         0.832
_reflns_Friedel_fraction_full    0.962
_reflns_Friedel_fraction_max     0.905
_reflns_number_gt                9818
_reflns_number_total             10747
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt04842h2.cif
_cod_data_source_block           exp_1676
_cod_depositor_comments
'Adding full bibliography for 7048639--7048641.cif.'
_cod_original_cell_volume        5660.5(7)
_cod_database_code               7048640
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_max   0.806
_shelx_estimated_absorpt_t_min   0.728
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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. Uiso/Uaniso restraints and constraints
Uanis(Cl2) = Uanis(Cl2A)
3. Others
 Sof(Au2A)=Sof(Cl2A)=1-FVAR(1)
 Sof(Au2)=Sof(Cl2)=FVAR(1)
 Fixed Sof: F2(0.5) C54(0.5) H54(0.5) C55(0.5) H55(0.5) C56(0.5) H56(0.5)
 C57(0.5) H57(0.5) C58(0.5) H58(0.5) C53(0.5) F1(0.5) C48(0.5) H48(0.5)
 C47(0.5) H47(0.5) C52(0.5) C51(0.5) H51(0.5) C50(0.5) H50(0.5) C49(0.5)
 H49(0.5)
4.a Ternary CH refined with riding coordinates:
 C44(H44), C19(H19), C22(H22), C42(H42)
4.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C29(H29A,H29B), C4(H4A,H4B), C27(H27A,H27B)
4.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C14(H14), C39(H39), C38(H38), C37(H37), C54(H54),
 C55(H55), C56(H56), C57(H57), C58(H58), C48(H48), C47(H47), C51(H51), C50(H50),
  C49(H49)
4.d Fitted hexagon refined as free rotating group:
 C54(C55,C56,C57,C58,C53), C48(C47,C52,C51,C50,C49)
4.e Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C45(H45A,H45B,H45C), C41(H41A,H41B,H41C), C43(H43A,H43B,
 H43C), C34(H34A,H34B,H34C), C10(H10A,H10B,H10C), C46(H46A,H46B,H46C), C6(H6A,
 H6B,H6C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C18(H18A,H18B,H18C),
 C23(H23A,H23B,H23C), C21(H21A,H21B,H21C), C11(H11A,H11B,H11C), C20(H20A,H20B,
 H20C), C26(H26A,H26B,H26C)
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.967
_oxdiff_exptl_absorpt_empirical_full_min 0.613
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-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 0.45471(2) 0.75115(2) 0.52946(2) 0.03434(8) Uani 1 1 d . . . . .
Au2 Au 0.58096(3) 1.02956(9) 0.03454(4) 0.0379(2) Uani 0.6052(18) 1 d . . . A 1
P3 P 0.5000 0.9239(3) 0.0000 0.0323(7) Uani 1 2 d S T P A .
P1 P 0.5000 0.6367(3) 0.5000 0.0249(6) Uani 1 2 d S T P . .
P2 P 0.5000 0.3904(3) 0.5000 0.0314(7) Uani 1 2 d S T P . .
P4 P 0.5000 0.6779(3) 0.0000 0.0352(8) Uani 1 2 d S T P A .
Cl1 Cl 0.40681(11) 0.8734(3) 0.55545(16) 0.0611(7) Uani 1 1 d . . . . .
Cl2 Cl 0.66141(18) 1.1265(6) 0.0669(3) 0.0664(17) Uani 0.6052(18) 1 d . . . A 1
N1 N 0.3757(4) 0.4097(8) 0.3130(4) 0.037(2) Uani 1 1 d . . . . .
N2 N 0.5382(3) 0.6974(9) 0.1737(4) 0.039(2) Uani 1 1 d . . . . .
C13 C 0.4480(4) 0.2677(11) 0.3318(5) 0.044(3) Uani 1 1 d . . . . .
C2 C 0.3993(3) 0.5105(9) 0.3585(4) 0.033(2) Uani 1 1 d . . . . .
C36 C 0.4510(5) 0.5628(12) 0.0846(6) 0.049(3) Uani 1 1 d . . . . .
C8 C 0.3865(4) 0.7419(11) 0.3225(5) 0.039(2) Uani 1 1 d . . . . .
C15 C 0.4605(5) 0.0639(9) 0.3874(6) 0.053(3) Uani 1 1 d . . . . .
H15 H 0.4797 -0.0126 0.4046 0.064 Uiso 1 1 calc R . . . .
C44 C 0.4091(4) 0.6588(13) 0.0678(6) 0.047(3) Uani 1 1 d . . . . .
H44 H 0.4316 0.7310 0.1003 0.056 Uiso 1 1 calc R . . . .
C33 C 0.5583(4) 0.7226(12) 0.2511(5) 0.047(3) Uani 1 1 d . . . . .
C12 C 0.4044(4) 0.2900(9) 0.3372(5) 0.038(2) Uani 1 1 d . . . . .
C1 C 0.4543(3) 0.5102(9) 0.4347(4) 0.032(2) Uani 1 1 d . . . . .
C16 C 0.4201(5) 0.0880(10) 0.3910(6) 0.049(3) Uani 1 1 d . . . . .
H16 H 0.4107 0.0265 0.4097 0.059 Uiso 1 1 calc R . . . .
C9 C 0.4162(5) 0.7361(12) 0.2890(5) 0.050(3) Uani 1 1 d . . . . .
H9A H 0.3868 0.7347 0.2344 0.076 Uiso 1 1 calc GR . . . .
H9B H 0.4398 0.6621 0.3066 0.076 Uiso 1 1 calc GR . . . .
H9C H 0.4409 0.8080 0.3050 0.076 Uiso 1 1 calc GR . . . .
C35 C 0.5133(4) 0.5774(10) 0.1345(5) 0.043(3) Uani 1 1 d . . . . .
C45 C 0.3670(5) 0.7027(14) -0.0154(6) 0.054(3) Uani 1 1 d . . . . .
H45A H 0.3892 0.7243 -0.0303 0.081 Uiso 1 1 calc GR . . . .
H45B H 0.3456 0.7744 -0.0204 0.081 Uiso 1 1 calc GR . . . .
H45C H 0.3398 0.6371 -0.0476 0.081 Uiso 1 1 calc GR . . . .
C24 C 0.5179(3) 0.7979(10) 0.0645(5) 0.035(2) Uani 1 1 d . . . . .
C40 C 0.5520(5) 0.4865(11) 0.1459(6) 0.046(3) Uani 1 1 d . . . . .
C41 C 0.6527(7) 0.4063(16) 0.2582(9) 0.082(6) Uani 1 1 d . . . . .
H41A H 0.6443 0.4158 0.2913 0.122 Uiso 1 1 calc GR . . . .
H41B H 0.6941 0.4175 0.2869 0.122 Uiso 1 1 calc GR . . . .
H41C H 0.6412 0.3245 0.2361 0.122 Uiso 1 1 calc GR . . . .
C17 C 0.3897(5) 0.2024(10) 0.3683(5) 0.048(3) Uani 1 1 d . . . . .
C3 C 0.3567(4) 0.6198(10) 0.3188(6) 0.044(3) Uani 1 1 d . . . . .
C14 C 0.4760(6) 0.1516(12) 0.3578(6) 0.054(3) Uani 1 1 d . . . . .
H14 H 0.5049 0.1322 0.3555 0.065 Uiso 1 1 calc R . . . .
C19 C 0.3464(5) 0.2258(11) 0.3791(6) 0.049(3) Uani 1 1 d . . . . .
H19 H 0.3288 0.3078 0.3575 0.059 Uiso 1 1 calc R . . . .
C7 C 0.3294(4) 0.6331(11) 0.3550(7) 0.052(3) Uani 1 1 d . . . . .
C22 C 0.4670(5) 0.3597(13) 0.3029(5) 0.050(3) Uani 1 1 d . . . . .
H22 H 0.4410 0.4323 0.2832 0.060 Uiso 1 1 calc R . . . .
C25 C 0.5390(3) 0.7964(10) 0.1389(5) 0.036(2) Uani 1 1 d . . . . .
C42 C 0.6180(5) 0.5050(12) 0.1941(6) 0.054(3) Uani 1 1 d . . . . .
H42 H 0.6285 0.5877 0.2175 0.065 Uiso 1 1 calc R . . . .
C43 C 0.6357(5) 0.4971(17) 0.1450(7) 0.070(4) Uani 1 1 d . . . . .
H43A H 0.6254 0.4167 0.1213 0.105 Uiso 1 1 calc GR . . . .
H43B H 0.6774 0.5092 0.1769 0.105 Uiso 1 1 calc GR . . . .
H43C H 0.6154 0.5605 0.1064 0.105 Uiso 1 1 calc GR . . . .
C39 C 0.5280(6) 0.3743(12) 0.1072(7) 0.060(4) Uani 1 1 d . . . . .
H39 H 0.5528 0.3120 0.1146 0.072 Uiso 1 1 calc R . . . .
C34 C 0.5093(5) 0.7083(15) 0.2523(6) 0.057(3) Uani 1 1 d . . . . .
H34A H 0.4800 0.7712 0.2206 0.085 Uiso 1 1 calc GR . . . .
H34B H 0.5247 0.7174 0.3036 0.085 Uiso 1 1 calc GR . . . .
H34C H 0.4918 0.6274 0.2334 0.085 Uiso 1 1 calc GR . . . .
C31 C 0.5817(5) 0.8522(15) 0.2678(6) 0.057(3) Uani 1 1 d . . . . .
H31A H 0.6236 0.8523 0.3116 0.068 Uiso 1 1 calc R . . . .
H31B H 0.5621 0.9044 0.2793 0.068 Uiso 1 1 calc R . . . .
C29 C 0.5351(5) 1.0235(12) 0.1656(6) 0.059(3) Uani 1 1 d . . . . .
H29A H 0.5303 1.0492 0.1217 0.070 Uiso 1 1 calc R . . . .
H29B H 0.5581 1.0874 0.2042 0.070 Uiso 1 1 calc R . . . .
C28 C 0.5706(5) 0.9045(13) 0.1962(6) 0.053(3) Uani 1 1 d . . . . .
C10 C 0.2677(5) 0.3604(14) 0.2151(8) 0.072(5) Uani 1 1 d . . . . .
H10A H 0.2742 0.2731 0.2143 0.108 Uiso 1 1 calc GR . . . .
H10B H 0.2314 0.3850 0.1663 0.108 Uiso 1 1 calc GR . . . .
H10C H 0.2654 0.3763 0.2538 0.108 Uiso 1 1 calc GR . . . .
C38 C 0.4678(6) 0.3534(12) 0.0578(9) 0.067(4) Uani 1 1 d . . . . .
H38 H 0.4523 0.2786 0.0313 0.081 Uiso 1 1 calc R . . . .
C46 C 0.3721(5) 0.6103(18) 0.0874(7) 0.069(4) Uani 1 1 d . . . . .
H46A H 0.3451 0.5480 0.0510 0.103 Uiso 1 1 calc GR . . . .
H46B H 0.3505 0.6782 0.0858 0.103 Uiso 1 1 calc GR . . . .
H46C H 0.3977 0.5747 0.1376 0.103 Uiso 1 1 calc GR . . . .
C37 C 0.4301(5) 0.4462(11) 0.0479(6) 0.051(3) Uani 1 1 d . . . . .
H37 H 0.3899 0.4299 0.0159 0.061 Uiso 1 1 calc R . . . .
C6 C 0.2857(5) 0.7391(17) 0.3256(10) 0.084(5) Uani 1 1 d . . . . .
H6A H 0.2551 0.7320 0.2713 0.126 Uiso 1 1 calc GR . . . .
H6B H 0.3056 0.8173 0.3379 0.126 Uiso 1 1 calc GR . . . .
H6C H 0.2687 0.7347 0.3490 0.126 Uiso 1 1 calc GR . . . .
C30 C 0.4741(6) 1.0204(17) 0.1418(8) 0.074(4) Uani 1 1 d . . . . .
H30A H 0.4502 0.9591 0.1025 0.112 Uiso 1 1 calc GR . . . .
H30B H 0.4559 1.1008 0.1229 0.112 Uiso 1 1 calc GR . . . .
H30C H 0.4779 0.9992 0.1850 0.112 Uiso 1 1 calc GR . . . .
C4 C 0.3109(7) 0.5723(13) 0.2347(8) 0.068(5) Uani 1 1 d . . . . .
H4A H 0.2714 0.5905 0.2143 0.082 Uiso 1 1 calc R . . . .
H4B H 0.3170 0.6148 0.2034 0.082 Uiso 1 1 calc R . . . .
C0AA C 0.3180(5) 0.4339(11) 0.2323(5) 0.047(3) Uani 1 1 d . . . . .
C27 C 0.6318(6) 0.9200(19) 0.2159(6) 0.073(5) Uani 1 1 d . . . . .
H27A H 0.6517 0.8400 0.2339 0.087 Uiso 1 1 calc R . . . .
H27B H 0.6235 0.9382 0.1688 0.087 Uiso 1 1 calc R . . . .
C32 C 0.6078(6) 0.6338(18) 0.3119(7) 0.071(5) Uani 1 1 d . . . . .
H32A H 0.5934 0.5497 0.2998 0.106 Uiso 1 1 calc GR . . . .
H32B H 0.6209 0.6558 0.3610 0.106 Uiso 1 1 calc GR . . . .
H32C H 0.6402 0.6403 0.3129 0.106 Uiso 1 1 calc GR . . . .
C18 C 0.2957(6) 0.1295(16) 0.3382(9) 0.074(5) Uani 1 1 d . . . . .
H18A H 0.2742 0.1319 0.2843 0.110 Uiso 1 1 calc GR . . . .
H18B H 0.2698 0.1491 0.3476 0.110 Uiso 1 1 calc GR . . . .
H18C H 0.3118 0.0476 0.3573 0.110 Uiso 1 1 calc GR . . . .
C23 C 0.4628(6) 0.3077(17) 0.2387(6) 0.072(4) Uani 1 1 d . . . . .
H23A H 0.4912 0.2423 0.2581 0.109 Uiso 1 1 calc GR . . . .
H23B H 0.4705 0.3727 0.2179 0.109 Uiso 1 1 calc GR . . . .
H23C H 0.4240 0.2750 0.1995 0.109 Uiso 1 1 calc GR . . . .
C21 C 0.5301(5) 0.4048(16) 0.3652(7) 0.062(4) Uani 1 1 d . . . . .
H21A H 0.5317 0.4581 0.3998 0.093 Uiso 1 1 calc GR . . . .
H21B H 0.5427 0.4502 0.3425 0.093 Uiso 1 1 calc GR . . . .
H21C H 0.5555 0.3344 0.3926 0.093 Uiso 1 1 calc GR . . . .
C11 C 0.3231(8) 0.401(2) 0.1747(7) 0.086(6) Uani 1 1 d . . . . .
H11A H 0.3506 0.4559 0.1797 0.128 Uiso 1 1 calc GR . . . .
H11B H 0.2853 0.4085 0.1245 0.128 Uiso 1 1 calc GR . . . .
H11C H 0.3368 0.3165 0.1828 0.128 Uiso 1 1 calc GR . . . .
C20 C 0.3767(6) 0.2294(17) 0.4635(6) 0.070(4) Uani 1 1 d . . . . .
H20A H 0.4137 0.1862 0.4926 0.105 Uiso 1 1 calc GR . . . .
H20B H 0.3521 0.1899 0.4707 0.105 Uiso 1 1 calc GR . . . .
H20C H 0.3835 0.3144 0.4802 0.105 Uiso 1 1 calc GR . . . .
C26 C 0.6723(8) 1.012(2) 0.2707(11) 0.113(6) Uani 1 1 d . . . . .
H26A H 0.6597 1.0929 0.2474 0.170 Uiso 1 1 calc GR . . . .
H26B H 0.7108 0.9949 0.2882 0.170 Uiso 1 1 calc GR . . . .
H26C H 0.6736 1.0097 0.3131 0.170 Uiso 1 1 calc GR . . . .
F2 F 0.2787(12) -0.030(3) 0.1991(15) 0.128(10) Uiso 0.5 1 d . . . B -1
C54 C 0.3270(4) 0.0351(11) 0.1667(5) 0.052(5) Uiso 0.5 1 d . . . B -1
H54 H 0.3485 0.0893 0.2081 0.063 Uiso 0.5 1 calc R . . B -1
C55 C 0.3369(5) 0.0314(14) 0.1160(7) 0.068(7) Uiso 0.5 1 d G . . B -1
H55 H 0.3650 0.0832 0.1235 0.081 Uiso 0.5 1 calc R . . B -1
C56 C 0.3046(7) -0.0497(16) 0.0543(7) 0.047(5) Uiso 0.5 1 d G . . B -1
H56 H 0.3113 -0.0522 0.0204 0.056 Uiso 0.5 1 calc R . . B -1
C57 C 0.2626(7) -0.1272(14) 0.0432(7) 0.051(5) Uiso 0.5 1 d G . . B -1
H57 H 0.2410 -0.1815 0.0019 0.061 Uiso 0.5 1 calc R . . B -1
C58 C 0.2527(6) -0.1235(14) 0.0939(8) 0.049(5) Uiso 0.5 1 d G . . B -1
H58 H 0.2245 -0.1753 0.0865 0.059 Uiso 0.5 1 calc R . . B -1
C53 C 0.2849(5) -0.0424(13) 0.1557(6) 0.039(4) Uiso 0.5 1 d G . . B -1
F1 F 0.1625(18) 0.794(5) 0.408(2) 0.187(18) Uiso 0.5 1 d . . . C -1
C48 C 0.2883(8) 0.624(2) 0.4761(9) 0.080(9) Uiso 0.5 1 d . . . C -1
H48 H 0.3236 0.6367 0.4867 0.096 Uiso 0.5 1 calc R . . C -1
C47 C 0.2484(11) 0.721(2) 0.4485(15) 0.115(16) Uiso 0.5 1 d G . . C -1
H47 H 0.2571 0.7993 0.4406 0.138 Uiso 0.5 1 calc R . . C -1
C52 C 0.1957(11) 0.702(3) 0.4327(17) 0.106(14) Uiso 0.5 1 d G . . C -1
C51 C 0.1827(10) 0.586(3) 0.4445(16) 0.086(10) Uiso 0.5 1 d G . . C -1
H51 H 0.1474 0.5728 0.4339 0.103 Uiso 0.5 1 calc R . . C -1
C50 C 0.2225(13) 0.488(2) 0.4721(18) 0.101(13) Uiso 0.5 1 d G . . C -1
H50 H 0.2138 0.4102 0.4800 0.121 Uiso 0.5 1 calc R . . C -1
C49 C 0.2753(11) 0.507(2) 0.4879(15) 0.099(13) Uiso 0.5 1 d G . . C -1
H49 H 0.3019 0.4422 0.5064 0.119 Uiso 0.5 1 calc R . . C -1
Au2A Au 0.57653(4) 1.03672(14) 0.04602(6) 0.0367(3) Uani 0.3948(18) 1 d . . . A
2
Cl2A Cl 0.6581(3) 1.1634(9) 0.0940(5) 0.0664(17) Uani 0.3948(18) 1 d . . . A 2
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
P1 Au1 Cl1 177.69(10) . .
Cl2 Au2 P3 177.6(2) . .
Au2 P3 Au2 120.97(16) . 2_655
Au2 P3 P4 119.51(8) . .
Au2 P3 P4 119.51(8) 2_655 .
C24 P3 Au2 113.9(3) . .
C24 P3 Au2 109.1(3) 2_655 .
C24 P3 Au2 109.1(3) . 2_655
C24 P3 Au2 113.9(3) 2_655 2_655
C24 P3 P4 41.9(3) 2_655 .
C24 P3 P4 41.9(3) . .
C24 P3 C24 83.8(7) . 2_655
C24 P3 Au2A 117.9(3) . 2_655
C24 P3 Au2A 111.4(3) . .
C24 P3 Au2A 117.9(3) 2_655 .
C24 P3 Au2A 111.4(2) 2_655 2_655
Au2A P3 P4 124.03(8) 2_655 .
Au2A P3 P4 124.03(8) . .
Au2A P3 Au2A 111.94(17) 2_655 .
Au1 P1 Au1 113.74(13) 2_656 .
Au1 P1 P2 123.13(6) . .
Au1 P1 P2 123.13(6) 2_656 .
C1 P1 Au1 115.6(3) . 2_656
C1 P1 Au1 112.6(3) . .
C1 P1 Au1 115.6(3) 2_656 .
C1 P1 Au1 112.6(3) 2_656 2_656
C1 P1 P2 41.6(3) . .
C1 P1 P2 41.6(3) 2_656 .
C1 P1 C1 83.2(5) 2_656 .
C1 P2 P1 43.2(3) 2_656 .
C1 P2 P1 43.2(3) . .
C1 P2 C1 86.3(6) . 2_656
C24 P4 P3 43.3(4) . .
C24 P4 P3 43.3(4) 2_655 .
C24 P4 C24 86.6(7) . 2_655
C2 N1 C12 122.5(7) . .
C2 N1 C0AA 114.7(8) . .
C12 N1 C0AA 122.6(8) . .
C35 N2 C33 123.0(9) . .
C25 N2 C33 115.2(9) . .
C25 N2 C35 121.5(8) . .
C12 C13 C22 125.1(10) . .
C14 C13 C12 116.2(12) . .
C14 C13 C22 118.7(12) . .
N1 C2 C1 124.0(8) . .
N1 C2 C3 110.0(7) . .
C1 C2 C3 125.8(9) . .
C35 C36 C44 125.5(11) . .
C37 C36 C44 119.8(10) . .
C37 C36 C35 114.6(12) . .
C9 C8 C3 116.6(10) . .
C16 C15 H15 119.4 . .
C16 C15 C14 121.3(11) . .
C14 C15 H15 119.4 . .
C36 C44 H44 108.0 . .
C36 C44 C45 114.0(11) . .
C36 C44 C46 110.1(12) . .
C45 C44 H44 108.0 . .
C45 C44 C46 108.4(9) . .
C46 C44 H44 108.0 . .
N2 C33 C34 112.0(8) . .
N2 C33 C32 112.1(11) . .
C34 C33 C32 107.0(11) . .
C31 C33 N2 103.3(9) . .
C31 C33 C34 113.2(12) . .
C31 C33 C32 109.3(10) . .
C13 C12 N1 117.9(10) . .
C13 C12 C17 123.2(10) . .
C17 C12 N1 118.8(11) . .
P2 C1 P1 95.2(4) . .
C2 C1 P1 131.4(7) . .
C2 C1 P2 133.3(7) . .
C15 C16 H16 118.2 . .
C15 C16 C17 123.6(13) . .
C17 C16 H16 118.2 . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C36 C35 N2 117.6(11) . .
C40 C35 N2 118.1(9) . .
C40 C35 C36 124.2(10) . .
C44 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
C44 C45 H45C 109.5 . .
H45A C45 H45B 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
P4 C24 P3 94.8(5) . .
C25 C24 P3 132.6(8) . .
C25 C24 P4 132.7(9) . .
C35 C40 C42 124.6(10) . .
C39 C40 C35 117.8(11) . .
C39 C40 C42 117.5(12) . .
H41A C41 H41B 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C42 C41 H41A 109.5 . .
C42 C41 H41B 109.5 . .
C42 C41 H41C 109.5 . .
C12 C17 C19 124.6(10) . .
C16 C17 C12 115.2(13) . .
C16 C17 C19 120.2(12) . .
C2 C3 C8 112.9(9) . .
C2 C3 C4 102.0(9) . .
C8 C3 C4 110.3(10) . .
C7 C3 C2 106.4(9) . .
C7 C3 C8 113.0(10) . .
C7 C3 C4 111.7(11) . .
C13 C14 C15 120.5(14) . .
C13 C14 H14 119.8 . .
C15 C14 H14 119.8 . .
C17 C19 H19 107.6 . .
C17 C19 C18 113.6(12) . .
C17 C19 C20 111.5(10) . .
C18 C19 H19 107.6 . .
C20 C19 H19 107.6 . .
C20 C19 C18 108.9(13) . .
C3 C7 C6 116.3(12) . .
C13 C22 H22 107.9 . .
C13 C22 C23 112.7(12) . .
C13 C22 C21 112.7(9) . .
C23 C22 H22 107.9 . .
C23 C22 C21 107.5(12) . .
C21 C22 H22 107.9 . .
N2 C25 C24 125.4(9) . .
N2 C25 C28 108.8(9) . .
C24 C25 C28 125.6(10) . .
C40 C42 C41 110.5(12) . .
C40 C42 H42 108.5 . .
C40 C42 C43 111.4(10) . .
C41 C42 H42 108.5 . .
C43 C42 C41 109.4(13) . .
C43 C42 H42 108.5 . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43B 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C40 C39 H39 119.4 . .
C38 C39 C40 121.2(14) . .
C38 C39 H39 119.4 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34B 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C31 H31A 109.9 . .
C33 C31 H31B 109.9 . .
C33 C31 C28 108.8(10) . .
H31A C31 H31B 108.3 . .
C28 C31 H31A 109.9 . .
C28 C31 H31B 109.9 . .
H29A C29 H29B 107.2 . .
C28 C29 H29A 107.9 . .
C28 C29 H29B 107.9 . .
C28 C29 C30 117.5(12) . .
C30 C29 H29A 107.9 . .
C30 C29 H29B 107.9 . .
C25 C28 C31 103.1(10) . .
C25 C28 C27 105.8(12) . .
C31 C28 C27 109.3(9) . .
C29 C28 C25 112.7(8) . .
C29 C28 C31 113.3(12) . .
C29 C28 C27 112.1(12) . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C0AA C10 H10A 109.5 . .
C0AA C10 H10B 109.5 . .
C0AA C10 H10C 109.5 . .
C39 C38 H38 120.2 . .
C39 C38 C37 119.7(12) . .
C37 C38 H38 120.2 . .
C44 C46 H46A 109.5 . .
C44 C46 H46B 109.5 . .
C44 C46 H46C 109.5 . .
H46A C46 H46B 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C36 C37 C38 122.4(11) . .
C36 C37 H37 118.8 . .
C38 C37 H37 118.8 . .
C7 C6 H6A 109.5 . .
C7 C6 H6B 109.5 . .
C7 C6 H6C 109.5 . .
H6A C6 H6B 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C3 C4 H4A 109.7 . .
C3 C4 H4B 109.7 . .
H4A C4 H4B 108.2 . .
C0AA C4 C3 109.7(10) . .
C0AA C4 H4A 109.7 . .
C0AA C4 H4B 109.7 . .
C10 C0AA N1 111.9(10) . .
C4 C0AA N1 101.3(8) . .
C4 C0AA C10 112.6(13) . .
C11 C0AA N1 111.0(11) . .
C11 C0AA C10 108.3(13) . .
C11 C0AA C4 111.6(14) . .
C28 C27 H27A 107.6 . .
C28 C27 H27B 107.6 . .
H27A C27 H27B 107.1 . .
C26 C27 C28 118.7(17) . .
C26 C27 H27A 107.6 . .
C26 C27 H27B 107.6 . .
C33 C32 H32A 109.5 . .
C33 C32 H32B 109.5 . .
C33 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C19 C18 H18A 109.5 . .
C19 C18 H18B 109.5 . .
C19 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C21 H21A 109.5 . .
C22 C21 H21B 109.5 . .
C22 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C0AA C11 H11A 109.5 . .
C0AA C11 H11B 109.5 . .
C0AA C11 H11C 109.5 . .
H11A C11 H11B 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
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 . .
C27 C26 H26A 109.5 . .
C27 C26 H26B 109.5 . .
C27 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C55 C54 H54 120.0 . .
C55 C54 C53 120.0 . .
C53 C54 H54 120.0 . .
C54 C55 H55 120.0 . .
C54 C55 C56 120.0 . .
C56 C55 H55 120.0 . .
C55 C56 H56 120.0 . .
C55 C56 C57 120.0 . .
C57 C56 H56 120.0 . .
C56 C57 H57 120.0 . .
C56 C57 C58 120.0 . .
C58 C57 H57 120.0 . .
C57 C58 H58 120.0 . .
C53 C58 C57 120.0 . .
C53 C58 H58 120.0 . .
F2 C53 C54 115.0(18) . .
F2 C53 C58 124.9(18) . .
C58 C53 C54 120.0 . .
C47 C48 H48 120.0 . .
C47 C48 C49 120.0 . .
C49 C48 H48 120.0 . .
C48 C47 H47 120.0 . .
C52 C47 C48 120.0 . .
C52 C47 H47 120.0 . .
F1 C52 C47 116(3) . .
F1 C52 C51 124(3) . .
C47 C52 C51 120.0 . .
C52 C51 H51 120.0 . .
C52 C51 C50 120.0 . .
C50 C51 H51 120.0 . .
C51 C50 H50 120.0 . .
C49 C50 C51 120.0 . .
C49 C50 H50 120.0 . .
C48 C49 H49 120.0 . .
C50 C49 C48 120.0 . .
C50 C49 H49 120.0 . .
P3 Au2A Cl2A 178.6(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 P1 2.2480(16) .
Au1 Cl1 2.302(3) .
Au2 P3 2.3018(19) .
Au2 Cl2 2.262(5) .
P3 Au2 2.3019(19) 2_655
P3 P4 2.641(5) .
P3 C24 1.818(11) .
P3 C24 1.818(11) 2_655
P3 Au2A 2.164(2) .
P3 Au2A 2.164(2) 2_655
P1 Au1 2.2479(16) 2_656
P1 P2 2.644(4) .
P1 C1 1.816(9) .
P1 C1 1.816(9) 2_656
P2 C1 1.763(9) 2_656
P2 C1 1.763(9) .
P4 C24 1.771(11) .
P4 C24 1.771(11) 2_655
N1 C2 1.345(12) .
N1 C12 1.442(13) .
N1 C0AA 1.526(11) .
N2 C33 1.497(14) .
N2 C35 1.468(14) .
N2 C25 1.345(14) .
C13 C12 1.416(18) .
C13 C14 1.399(17) .
C13 C22 1.504(19) .
C2 C1 1.425(10) .
C2 C3 1.523(13) .
C36 C44 1.469(19) .
C36 C35 1.427(14) .
C36 C37 1.409(17) .
C8 C9 1.521(18) .
C8 C3 1.559(16) .
C15 H15 0.9300 .
C15 C16 1.30(2) .
C15 C14 1.41(2) .
C44 H44 0.9800 .
C44 C45 1.534(15) .
C44 C46 1.540(19) .
C33 C34 1.500(17) .
C33 C31 1.49(2) .
C33 C32 1.538(18) .
C12 C17 1.420(18) .
C16 H16 0.9300 .
C16 C17 1.411(16) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C35 C40 1.404(18) .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C24 C25 1.398(15) .
C40 C42 1.523(16) .
C40 C39 1.388(17) .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C41 C42 1.546(19) .
C17 C19 1.50(2) .
C3 C7 1.52(2) .
C3 C4 1.564(17) .
C14 H14 0.9300 .
C19 H19 0.9800 .
C19 C18 1.548(18) .
C19 C20 1.527(17) .
C7 C6 1.520(19) .
C22 H22 0.9800 .
C22 C23 1.516(18) .
C22 C21 1.525(17) .
C25 C28 1.536(15) .
C42 H42 0.9800 .
C42 C43 1.54(2) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C39 H39 0.9300 .
C39 C38 1.39(2) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C31 C28 1.569(18) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C29 C28 1.511(19) .
C29 C30 1.53(2) .
C28 C27 1.59(2) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C10 C0AA 1.51(2) .
C38 H38 0.9300 .
C38 C37 1.41(2) .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C37 H37 0.9300 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C4 C0AA 1.507(19) .
C0AA C11 1.49(2) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C27 C26 1.43(2) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
F2 C53 1.15(4) .
C54 H54 0.9300 .
C54 C55 1.3900 .
C54 C53 1.3900 .
C55 H55 0.9300 .
C55 C56 1.3900 .
C56 H56 0.9300 .
C56 C57 1.3900 .
C57 H57 0.9300 .
C57 C58 1.3900 .
C58 H58 0.9300 .
C58 C53 1.3900 .
F1 C52 1.24(5) .
C48 H48 0.9300 .
C48 C47 1.3900 .
C48 C49 1.3900 .
C47 H47 0.9300 .
C47 C52 1.3900 .
C52 C51 1.3900 .
C51 H51 0.9300 .
C51 C50 1.3900 .
C50 H50 0.9300 .
C50 C49 1.3900 .
C49 H49 0.9300 .
Au2A Cl2A 2.352(8) .
