#------------------------------------------------------------------------------
#$Date: 2022-05-03 02:20:48 +0300 (Tue, 03 May 2022) $
#$Revision: 274817 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/01/7710158.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_7710158
loop_
_publ_author_name
'Merschel, Arne'
'Vishnevskiy, Yury V.'
'Neumann, Beate'
'Stammler, Georg'
'Ghadwal, Rajendra S.'
_publ_section_title
;
 Crystalline phosphino-functionalized mesoionic olefins (p-MIOs)
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01314B
_journal_year                    2022
_chemical_formula_moiety         'C92 H102 Au2 N4 P2, 2(Cl), 5[CH2Cl2]'
_chemical_formula_sum            'C97 H112 Au2 Cl12 N4 P2'
_chemical_formula_weight         2215.17
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-06-03
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2021-11-12 deposited with the CCDC.	2022-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                95.2343(15)
_cell_angle_beta                 105.4602(15)
_cell_angle_gamma                90.6853(15)
_cell_formula_units_Z            1
_cell_length_a                   12.5519(2)
_cell_length_b                   13.5059(3)
_cell_length_c                   17.4784(3)
_cell_measurement_reflns_used    45752
_cell_measurement_temperature    99.97(13)
_cell_measurement_theta_max      32.6050
_cell_measurement_theta_min      3.0020
_cell_volume                     2841.87(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.77a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.77a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.77a (Rigaku OD, 2020)'
_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      99.97(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  13.00   1.00   30.00    --  -17.14 -77.00 150.00   55
  2  ω    -91.00 -43.00   1.00   30.00    --  -17.14 154.00 -21.08   48
  3  ω    -54.00  38.00   1.00   30.00    --   17.14 -38.00 -30.00   92
  4  ω     -4.00  88.00   1.00   30.00    --   17.14  38.00 150.00   92
  5  ω    -51.00  42.00   1.00   30.00    --   17.14 -57.00  30.00   93
  6  ω    -29.00  53.00   1.00   30.00    --   17.14 -90.00-132.62   82
  7  ω     -8.00  86.00   1.00   30.00    --   17.14  57.00  30.00   94
  8  ω    -51.00  42.00   1.00   30.00    --   17.14 -57.00 120.00   93
  9  ω     -8.00  86.00   1.00   30.00    --   17.14  57.00 -60.00   94
 10  ω      7.00  72.00   1.00   30.00    --   17.14-126.00   2.74   65
 11  ω    -76.00 -30.00   1.00   30.00    --  -17.14 132.00  76.66   46
 12  ω    -42.00  13.00   1.00   30.00    --  -17.14 -77.00   0.00   55
 13  ω      9.00  68.00   1.00   30.00    --   17.14-132.00 -71.92   59
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0166912000
_diffrn_orient_matrix_UB_12      0.0404958000
_diffrn_orient_matrix_UB_13      0.0223619000
_diffrn_orient_matrix_UB_21      -0.0525607000
_diffrn_orient_matrix_UB_22      -0.0022054000
_diffrn_orient_matrix_UB_23      -0.0282534000
_diffrn_orient_matrix_UB_31      -0.0200420000
_diffrn_orient_matrix_UB_32      -0.0337753000
_diffrn_orient_matrix_UB_33      0.0221793000
_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  0.0551
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            89437
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.890
_diffrn_reflns_theta_min         2.558
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.928
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.308
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.77a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1114
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.135
_refine_diff_density_max         4.486
_refine_diff_density_min         -2.402
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         19635
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0599P)²+6.5325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1228
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17539
_reflns_number_total             19635
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01314b2.cif
_cod_data_source_block           compound_5xCl
_cod_database_code               7710158
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C102 H112 Au2 Cl12 N4 P2'
_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   0.693
_shelx_estimated_absorpt_t_min   0.410
_diffrn_oxdiff_digest_frames
;
01c6ce6cbe192590d287fffd25c051f9b60097249f9
;
_diffrn_oxdiff_digest_hkl
;
018047237daf0c6227c879d8302ed72e681eac
;
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25)
2.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20), C29(H29), C30(H30),
 C31(H31), C32(H32), C33(H33), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2020-05-28
_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 1.361
_oxdiff_exptl_absorpt_empirical_full_min 0.800
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 0.57428(2) 0.58056(2) 0.47778(2) 0.02258(4) Uani 1 1 d . . . . .
P1 P 0.56627(7) 0.48658(6) 0.36081(5) 0.02094(15) Uani 1 1 d . . . . .
N1 N 0.7301(2) 0.6457(3) 0.69933(18) 0.0288(6) Uani 1 1 d . . . . .
N2 N 0.6569(2) 0.5286(2) 0.74912(17) 0.0259(6) Uani 1 1 d . . . . .
C1 C 0.7500(3) 0.5819(3) 0.7569(2) 0.0312(7) Uani 1 1 d . . . . .
C2 C 0.6227(3) 0.6298(2) 0.65184(19) 0.0226(6) Uani 1 1 d . . . . .
C3 C 0.5747(3) 0.5585(2) 0.68485(19) 0.0223(6) Uani 1 1 d . . . . .
C4 C 0.8037(3) 0.7263(4) 0.6913(2) 0.0388(9) Uani 1 1 d . . . . .
C5 C 0.8925(4) 0.7028(5) 0.6603(3) 0.0511(13) Uani 1 1 d . . . . .
C6 C 0.9653(5) 0.7826(6) 0.6582(4) 0.078(2) Uani 1 1 d . . . . .
H6 H 1.026525 0.769965 0.638781 0.094 Uiso 1 1 calc R . . . .
C7 C 0.9477(7) 0.8773(6) 0.6838(4) 0.094(3) Uani 1 1 d . . . . .
H7 H 0.996543 0.928773 0.682124 0.113 Uiso 1 1 calc R . . . .
C8 C 0.8575(6) 0.8969(5) 0.7124(4) 0.0668(18) Uani 1 1 d . . . . .
H8 H 0.846114 0.962328 0.729034 0.080 Uiso 1 1 calc R . . . .
C9 C 0.7823(4) 0.8227(4) 0.7175(3) 0.0471(11) Uani 1 1 d . . . . .
C10 C 0.9147(4) 0.5993(5) 0.6291(4) 0.0562(14) Uani 1 1 d . . . . .
H10 H 0.858037 0.553987 0.637396 0.067 Uiso 1 1 calc R . . . .
C11 C 1.0266(5) 0.5635(7) 0.6729(4) 0.082(2) Uani 1 1 d . . . . .
H11A H 1.084071 0.603000 0.662208 0.123 Uiso 1 1 calc GR . . . .
H11B H 1.032818 0.495017 0.655012 0.123 Uiso 1 1 calc GR . . . .
H11C H 1.033604 0.569859 0.729214 0.123 Uiso 1 1 calc GR . . . .
C12 C 0.9011(4) 0.5949(5) 0.5388(3) 0.0542(13) Uani 1 1 d . . . . .
H12A H 0.831254 0.621230 0.513334 0.081 Uiso 1 1 calc GR . . . .
H12B H 0.903657 0.527061 0.517741 0.081 Uiso 1 1 calc GR . . . .
H12C H 0.959850 0.633629 0.529053 0.081 Uiso 1 1 calc GR . . . .
C13 C 0.6847(5) 0.8478(4) 0.7509(4) 0.0546(13) Uani 1 1 d . . . . .
H13 H 0.637500 0.787368 0.742849 0.066 Uiso 1 1 calc R . . . .
C14 C 0.7219(7) 0.8792(7) 0.8395(4) 0.090(3) Uani 1 1 d . . . . .
H14A H 0.761116 0.942539 0.848704 0.135 Uiso 1 1 calc GR . . . .
H14B H 0.769710 0.830570 0.865844 0.135 Uiso 1 1 calc GR . . . .
H14C H 0.658432 0.884601 0.860251 0.135 Uiso 1 1 calc GR . . . .
C15 C 0.6164(7) 0.9267(5) 0.7056(4) 0.0735(19) Uani 1 1 d . . . . .
H15A H 0.653219 0.990706 0.722988 0.110 Uiso 1 1 calc GR . . . .
H15B H 0.544846 0.927355 0.715615 0.110 Uiso 1 1 calc GR . . . .
H15C H 0.607973 0.911764 0.649451 0.110 Uiso 1 1 calc GR . . . .
C16 C 0.6486(3) 0.4535(3) 0.8015(2) 0.0279(7) Uani 1 1 d . . . . .
C17 C 0.6482(3) 0.3527(3) 0.7725(2) 0.0355(8) Uani 1 1 d . . . . .
C18 C 0.6533(4) 0.2834(4) 0.8274(3) 0.0428(10) Uani 1 1 d . . . . .
H18 H 0.654388 0.216064 0.810907 0.051 Uiso 1 1 calc R . . . .
C19 C 0.6569(4) 0.3124(4) 0.9063(3) 0.0404(9) Uani 1 1 d . . . . .
H19 H 0.662796 0.264915 0.942380 0.048 Uiso 1 1 calc R . . . .
C20 C 0.6517(3) 0.4114(3) 0.9311(2) 0.0349(8) Uani 1 1 d . . . . .
H20 H 0.650912 0.429656 0.983581 0.042 Uiso 1 1 calc R . . . .
C21 C 0.6476(3) 0.4854(3) 0.8795(2) 0.0298(7) Uani 1 1 d . . . . .
C22 C 0.6407(5) 0.3187(3) 0.6845(3) 0.0488(12) Uani 1 1 d . . . . .
H22 H 0.584825 0.359084 0.652249 0.059 Uiso 1 1 calc R . . . .
C23 C 0.7484(5) 0.3388(5) 0.6625(3) 0.0605(16) Uani 1 1 d . . . . .
H23A H 0.806754 0.303381 0.694839 0.091 Uiso 1 1 calc GR . . . .
H23B H 0.766918 0.408805 0.671531 0.091 Uiso 1 1 calc GR . . . .
H23C H 0.739207 0.316700 0.607232 0.091 Uiso 1 1 calc GR . . . .
C24 C 0.6004(7) 0.2093(4) 0.6601(3) 0.0688(19) Uani 1 1 d . . . . .
H24A H 0.575870 0.197893 0.602989 0.103 Uiso 1 1 calc GR . . . .
H24B H 0.540136 0.195389 0.682186 0.103 Uiso 1 1 calc GR . . . .
H24C H 0.659941 0.166574 0.679897 0.103 Uiso 1 1 calc GR . . . .
C25 C 0.6435(3) 0.5927(3) 0.9097(2) 0.0332(8) Uani 1 1 d . . . . .
H25 H 0.642506 0.633408 0.865933 0.040 Uiso 1 1 calc R . . . .
C26 C 0.7458(4) 0.6252(4) 0.9786(3) 0.0439(10) Uani 1 1 d . . . . .
H26A H 0.745823 0.589119 1.023475 0.066 Uiso 1 1 calc GR . . . .
H26B H 0.744038 0.695245 0.993647 0.066 Uiso 1 1 calc GR . . . .
H26C H 0.811459 0.611675 0.961873 0.066 Uiso 1 1 calc GR . . . .
C27 C 0.5386(4) 0.6126(4) 0.9373(3) 0.0505(12) Uani 1 1 d . . . . .
H27A H 0.474749 0.588734 0.895357 0.076 Uiso 1 1 calc GR . . . .
H27B H 0.534018 0.682837 0.949982 0.076 Uiso 1 1 calc GR . . . .
H27C H 0.541613 0.578749 0.983721 0.076 Uiso 1 1 calc GR . . . .
C28 C 0.8575(3) 0.5732(4) 0.8166(2) 0.0386(9) Uani 1 1 d . . . . .
C29 C 0.8981(3) 0.4796(4) 0.8347(3) 0.0438(11) Uani 1 1 d . . . . .
H29 H 0.857786 0.421932 0.809573 0.053 Uiso 1 1 calc R . . . .
C30 C 0.9984(4) 0.4737(6) 0.8903(3) 0.0600(16) Uani 1 1 d . . . . .
H30 H 1.026464 0.411754 0.901938 0.072 Uiso 1 1 calc R . . . .
C31 C 1.0578(4) 0.5593(6) 0.9287(3) 0.0653(18) Uani 1 1 d . . . . .
H31 H 1.124953 0.554305 0.966523 0.078 Uiso 1 1 calc R . . . .
C32 C 1.0194(4) 0.6497(5) 0.9121(3) 0.0591(15) Uani 1 1 d . . . . .
H32 H 1.059785 0.706666 0.938854 0.071 Uiso 1 1 calc R . . . .
C33 C 0.9191(4) 0.6583(5) 0.8549(3) 0.0511(12) Uani 1 1 d . . . . .
H33 H 0.893710 0.720807 0.842397 0.061 Uiso 1 1 calc R . . . .
C34 C 0.5805(3) 0.6795(2) 0.57887(19) 0.0231(6) Uani 1 1 d . . . . .
H34A H 0.628308 0.736694 0.579628 0.028 Uiso 1 1 calc R . . . .
H34B H 0.507014 0.702745 0.576646 0.028 Uiso 1 1 calc R . . . .
C35 C 0.6215(3) 0.5531(3) 0.2932(2) 0.0259(6) Uani 1 1 d . . . . .
C36 C 0.6278(5) 0.6566(3) 0.3036(3) 0.0473(12) Uani 1 1 d . . . . .
H36 H 0.601138 0.689878 0.343265 0.057 Uiso 1 1 calc R . . . .
C37 C 0.6731(6) 0.7106(4) 0.2559(3) 0.0649(18) Uani 1 1 d . . . . .
H37 H 0.672480 0.779725 0.261277 0.078 Uiso 1 1 calc R . . . .
C38 C 0.7189(5) 0.6626(4) 0.2006(3) 0.0543(14) Uani 1 1 d . . . . .
H38 H 0.750416 0.699186 0.169097 0.065 Uiso 1 1 calc R . . . .
C39 C 0.7183(4) 0.5592(4) 0.1915(3) 0.0442(10) Uani 1 1 d . . . . .
H39 H 0.750844 0.526430 0.154872 0.053 Uiso 1 1 calc R . . . .
C40 C 0.6687(3) 0.5049(3) 0.2378(2) 0.0346(8) Uani 1 1 d . . . . .
H40 H 0.667360 0.435700 0.231317 0.041 Uiso 1 1 calc R . . . .
C41 C 0.6402(3) 0.3720(3) 0.3691(2) 0.0237(6) Uani 1 1 d . . . . .
C42 C 0.6140(3) 0.2921(3) 0.3092(2) 0.0276(6) Uani 1 1 d . . . . .
H42 H 0.555935 0.296324 0.263832 0.033 Uiso 1 1 calc R . . . .
C43 C 0.6745(4) 0.2068(3) 0.3178(3) 0.0359(8) Uani 1 1 d . . . . .
H43 H 0.656917 0.153561 0.278439 0.043 Uiso 1 1 calc R . . . .
C44 C 0.7620(4) 0.2012(3) 0.3858(3) 0.0403(10) Uani 1 1 d . . . . .
H44 H 0.803732 0.144524 0.391339 0.048 Uiso 1 1 calc R . . . .
C45 C 0.7864(3) 0.2786(3) 0.4442(3) 0.0380(9) Uani 1 1 d . . . . .
H45 H 0.844298 0.273859 0.489551 0.046 Uiso 1 1 calc R . . . .
C46 C 0.7261(3) 0.3644(3) 0.4370(2) 0.0299(7) Uani 1 1 d . . . . .
H46 H 0.743257 0.416450 0.477459 0.036 Uiso 1 1 calc R . . . .
Cl1 Cl 1.20787(9) 1.02710(7) 0.73200(7) 0.0398(2) Uani 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0627
0 1 0 0.0827
2 2 -5 0.1198
-2 -2 5 0.1198
-1 3 -5 0.0674
1 -3 5 0.0674
5 3 -3 0.1496
-5 -3 3 0.1496
-11 7 20 0.1425
3 9 19 0.0773
-3 -9 -19 0.0773
-16 5 12 0.1547
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 Au1 89.85(2) . 2_666 ?
C34 Au1 Au1 94.62(9) . 2_666 ?
C34 Au1 P1 174.27(9) . . ?
C3 P1 Au1 109.28(11) 2_666 . ?
C3 P1 C35 111.74(15) 2_666 . ?
C3 P1 C41 101.97(15) 2_666 . ?
C35 P1 Au1 112.59(12) . . ?
C41 P1 Au1 116.20(11) . . ?
C41 P1 C35 104.58(16) . . ?
C1 N1 C2 109.5(3) . . ?
C1 N1 C4 126.9(3) . . ?
C2 N1 C4 123.3(3) . . ?
C1 N2 C3 109.0(3) . . ?
C1 N2 C16 122.6(3) . . ?
C3 N2 C16 128.4(3) . . ?
N1 C1 C28 125.3(4) . . ?
N2 C1 N1 108.0(3) . . ?
N2 C1 C28 126.7(4) . . ?
N1 C2 C34 122.4(3) . . ?
C3 C2 N1 106.3(3) . . ?
C3 C2 C34 131.2(3) . . ?
N2 C3 P1 132.0(3) . 2_666 ?
C2 C3 P1 120.7(2) . 2_666 ?
C2 C3 N2 107.0(3) . . ?
C5 C4 N1 118.7(4) . . ?
C5 C4 C9 123.6(4) . . ?
C9 C4 N1 117.6(4) . . ?
C4 C5 C6 116.6(6) . . ?
C4 C5 C10 124.3(4) . . ?
C6 C5 C10 119.1(5) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.3(6) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.9(5) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 118.7 . . ?
C7 C8 C9 122.7(6) . . ?
C9 C8 H8 118.7 . . ?
C4 C9 C13 123.3(4) . . ?
C8 C9 C4 115.9(5) . . ?
C8 C9 C13 120.8(5) . . ?
C5 C10 H10 107.5 . . ?
C5 C10 C11 113.0(6) . . ?
C5 C10 C12 109.6(5) . . ?
C11 C10 H10 107.5 . . ?
C11 C10 C12 111.6(4) . . ?
C12 C10 H10 107.5 . . ?
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 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 107.7 . . ?
C9 C13 C15 110.5(5) . . ?
C14 C13 C9 111.6(5) . . ?
C14 C13 H13 107.7 . . ?
C14 C13 C15 111.5(5) . . ?
C15 C13 H13 107.7 . . ?
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 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N2 118.4(3) . . ?
C21 C16 N2 117.8(3) . . ?
C21 C16 C17 123.7(4) . . ?
C16 C17 C22 122.9(3) . . ?
C18 C17 C16 116.4(4) . . ?
C18 C17 C22 120.7(4) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.5(4) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(4) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.7(4) . . ?
C21 C20 H20 119.2 . . ?
C16 C21 C20 116.5(4) . . ?
C16 C21 C25 123.8(4) . . ?
C20 C21 C25 119.7(3) . . ?
C17 C22 H22 106.5 . . ?
C23 C22 C17 112.8(4) . . ?
C23 C22 H22 106.5 . . ?
C23 C22 C24 110.8(5) . . ?
C24 C22 C17 113.1(4) . . ?
C24 C22 H22 106.5 . . ?
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 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 108.1 . . ?
C21 C25 C26 111.3(3) . . ?
C21 C25 C27 111.6(4) . . ?
C26 C25 H25 108.1 . . ?
C26 C25 C27 109.3(4) . . ?
C27 C25 H25 108.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C1 120.6(4) . . ?
C33 C28 C1 120.0(5) . . ?
C33 C28 C29 119.4(4) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.4(5) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.4(6) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.8(5) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.2(6) . . ?
C33 C32 H32 119.9 . . ?
C28 C33 C32 119.8(6) . . ?
C28 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
Au1 C34 H34A 109.6 . . ?
Au1 C34 H34B 109.6 . . ?
C2 C34 Au1 110.3(2) . . ?
C2 C34 H34A 109.6 . . ?
C2 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C36 C35 P1 118.6(3) . . ?
C40 C35 P1 122.3(3) . . ?
C40 C35 C36 118.6(4) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 120.9(5) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.1(5) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0(4) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.2 . . ?
C38 C39 C40 119.6(5) . . ?
C40 C39 H39 120.2 . . ?
C35 C40 C39 120.5(4) . . ?
C35 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C42 C41 P1 122.3(3) . . ?
C46 C41 P1 118.2(3) . . ?
C46 C41 C42 119.5(3) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0(4) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.7(4) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0(4) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 119.4 . . ?
C44 C45 C46 121.1(4) . . ?
C46 C45 H45 119.4 . . ?
C41 C46 C45 119.6(4) . . ?
C41 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
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 Au1 3.1302(2) 2_666 ?
Au1 P1 2.2836(8) . ?
Au1 C34 2.099(3) . ?
P1 C3 1.809(3) 2_666 ?
P1 C35 1.816(4) . ?
P1 C41 1.811(3) . ?
N1 C1 1.358(5) . ?
N1 C2 1.384(4) . ?
N1 C4 1.460(5) . ?
N2 C1 1.333(5) . ?
N2 C3 1.402(4) . ?
N2 C16 1.449(5) . ?
C1 C28 1.483(5) . ?
C2 C3 1.377(5) . ?
C2 C34 1.470(5) . ?
C4 C5 1.392(6) . ?
C4 C9 1.394(7) . ?
C5 C6 1.414(8) . ?
C5 C10 1.510(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.356(11) . ?
C7 H7 0.9300 . ?
C7 C8 1.373(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.392(7) . ?
C9 C13 1.520(7) . ?
C10 H10 0.9800 . ?
C10 C11 1.517(9) . ?
C10 C12 1.537(8) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9800 . ?
C13 C14 1.512(9) . ?
C13 C15 1.521(9) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.408(6) . ?
C16 C21 1.395(5) . ?
C17 C18 1.392(6) . ?
C17 C22 1.542(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.387(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.376(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.399(6) . ?
C21 C25 1.503(6) . ?
C22 H22 0.9800 . ?
C22 C23 1.529(9) . ?
C22 C24 1.540(8) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25 0.9800 . ?
C25 C26 1.535(6) . ?
C25 C27 1.536(6) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.400(7) . ?
C28 C33 1.390(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.378(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.384(10) . ?
C31 H31 0.9300 . ?
C31 C32 1.346(10) . ?
C32 H32 0.9300 . ?
C32 C33 1.398(7) . ?
C33 H33 0.9300 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.392(5) . ?
C35 C40 1.384(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.380(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.369(8) . ?
C38 H38 0.9300 . ?
C38 C39 1.391(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.394(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.404(5) . ?
C41 C46 1.388(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.384(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.395(7) . ?
C44 H44 0.9300 . ?
C44 C45 1.364(7) . ?
C45 H45 0.9300 . ?
C45 C46 1.388(5) . ?
C46 H46 0.9300 . ?
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 C35 C36 -20.9(4) . . . . ?
Au1 P1 C35 C40 151.7(3) . . . . ?
Au1 P1 C41 C42 157.7(2) . . . . ?
Au1 P1 C41 C46 -22.8(3) . . . . ?
P1 C35 C36 C37 177.4(5) . . . . ?
P1 C35 C40 C39 -174.7(3) . . . . ?
P1 C41 C42 C43 178.7(3) . . . . ?
P1 C41 C46 C45 -178.3(3) . . . . ?
N1 C1 C28 C29 -136.3(4) . . . . ?
N1 C1 C28 C33 43.4(6) . . . . ?
N1 C2 C3 P1 -178.5(2) . . . 2_666 ?
N1 C2 C3 N2 -3.5(4) . . . . ?
N1 C2 C34 Au1 102.8(3) . . . . ?
N1 C4 C5 C6 -176.3(5) . . . . ?
N1 C4 C5 C10 4.0(7) . . . . ?
N1 C4 C9 C8 177.0(5) . . . . ?
N1 C4 C9 C13 -2.1(7) . . . . ?
N2 C1 C28 C29 42.5(6) . . . . ?
N2 C1 C28 C33 -137.7(4) . . . . ?
N2 C16 C17 C18 172.6(4) . . . . ?
N2 C16 C17 C22 -8.3(6) . . . . ?
N2 C16 C21 C20 -173.3(3) . . . . ?
N2 C16 C21 C25 6.1(5) . . . . ?
C1 N1 C2 C3 3.6(4) . . . . ?
C1 N1 C2 C34 -172.9(3) . . . . ?
C1 N1 C4 C5 77.6(5) . . . . ?
C1 N1 C4 C9 -100.7(5) . . . . ?
C1 N2 C3 P1 176.4(3) . . . 2_666 ?
C1 N2 C3 C2 2.2(4) . . . . ?
C1 N2 C16 C17 -104.4(4) . . . . ?
C1 N2 C16 C21 72.2(4) . . . . ?
C1 C28 C29 C30 179.8(4) . . . . ?
C1 C28 C33 C32 178.8(4) . . . . ?
C2 N1 C1 N2 -2.3(4) . . . . ?
C2 N1 C1 C28 176.8(4) . . . . ?
C2 N1 C4 C5 -109.1(5) . . . . ?
C2 N1 C4 C9 72.6(5) . . . . ?
C3 P1 C35 C36 102.5(4) 2_666 . . . ?
C3 P1 C35 C40 -84.9(3) 2_666 . . . ?
C3 P1 C41 C42 39.0(3) 2_666 . . . ?
C3 P1 C41 C46 -141.5(3) 2_666 . . . ?
C3 N2 C1 N1 0.0(4) . . . . ?
C3 N2 C1 C28 -179.0(4) . . . . ?
C3 N2 C16 C17 76.0(5) . . . . ?
C3 N2 C16 C21 -107.5(4) . . . . ?
C3 C2 C34 Au1 -72.7(4) . . . . ?
C4 N1 C1 N2 171.8(4) . . . . ?
C4 N1 C1 C28 -9.2(6) . . . . ?
C4 N1 C2 C3 -170.7(3) . . . . ?
C4 N1 C2 C34 12.8(5) . . . . ?
C4 C5 C6 C7 -1.2(10) . . . . ?
C4 C5 C10 C11 -120.9(6) . . . . ?
C4 C5 C10 C12 114.0(5) . . . . ?
C4 C9 C13 C14 109.9(6) . . . . ?
C4 C9 C13 C15 -125.5(6) . . . . ?
C5 C4 C9 C8 -1.2(8) . . . . ?
C5 C4 C9 C13 179.7(5) . . . . ?
C5 C6 C7 C8 -0.2(12) . . . . ?
C6 C5 C10 C11 59.3(7) . . . . ?
C6 C5 C10 C12 -65.8(7) . . . . ?
C6 C7 C8 C9 0.9(12) . . . . ?
C7 C8 C9 C4 -0.2(10) . . . . ?
C7 C8 C9 C13 178.9(7) . . . . ?
C8 C9 C13 C14 -69.2(8) . . . . ?
C8 C9 C13 C15 55.5(7) . . . . ?
C9 C4 C5 C6 1.9(8) . . . . ?
C9 C4 C5 C10 -177.8(5) . . . . ?
C10 C5 C6 C7 178.6(7) . . . . ?
C16 N2 C1 N1 -179.7(3) . . . . ?
C16 N2 C1 C28 1.3(6) . . . . ?
C16 N2 C3 P1 -3.9(5) . . . 2_666 ?
C16 N2 C3 C2 -178.1(3) . . . . ?
C16 C17 C18 C19 1.0(7) . . . . ?
C16 C17 C22 C23 73.9(5) . . . . ?
C16 C17 C22 C24 -159.4(5) . . . . ?
C16 C21 C25 C26 -119.2(4) . . . . ?
C16 C21 C25 C27 118.3(4) . . . . ?
C17 C16 C21 C20 3.1(5) . . . . ?
C17 C16 C21 C25 -177.5(4) . . . . ?
C17 C18 C19 C20 2.1(7) . . . . ?
C18 C17 C22 C23 -107.1(5) . . . . ?
C18 C17 C22 C24 19.6(7) . . . . ?
C18 C19 C20 C21 -2.8(6) . . . . ?
C19 C20 C21 C16 0.2(5) . . . . ?
C19 C20 C21 C25 -179.2(4) . . . . ?
C20 C21 C25 C26 60.2(5) . . . . ?
C20 C21 C25 C27 -62.3(5) . . . . ?
C21 C16 C17 C18 -3.7(6) . . . . ?
C21 C16 C17 C22 175.4(4) . . . . ?
C22 C17 C18 C19 -178.1(4) . . . . ?
C28 C29 C30 C31 1.1(7) . . . . ?
C29 C28 C33 C32 -1.4(7) . . . . ?
C29 C30 C31 C32 -0.7(8) . . . . ?
C30 C31 C32 C33 -0.7(8) . . . . ?
C31 C32 C33 C28 1.8(8) . . . . ?
C33 C28 C29 C30 0.0(6) . . . . ?
C34 C2 C3 P1 -2.4(5) . . . 2_666 ?
C34 C2 C3 N2 172.6(3) . . . . ?
C35 P1 C41 C42 -77.5(3) . . . . ?
C35 P1 C41 C46 102.0(3) . . . . ?
C35 C36 C37 C38 -4.1(10) . . . . ?
C36 C35 C40 C39 -2.1(6) . . . . ?
C36 C37 C38 C39 1.0(10) . . . . ?
C37 C38 C39 C40 1.4(8) . . . . ?
C38 C39 C40 C35 -0.9(7) . . . . ?
C40 C35 C36 C37 4.6(7) . . . . ?
C41 P1 C35 C36 -147.9(4) . . . . ?
C41 P1 C35 C40 24.7(3) . . . . ?
C41 C42 C43 C44 -0.5(6) . . . . ?
C42 C41 C46 C45 1.2(5) . . . . ?
C42 C43 C44 C45 1.2(6) . . . . ?
C43 C44 C45 C46 -0.7(6) . . . . ?
C44 C45 C46 C41 -0.5(6) . . . . ?
C46 C41 C42 C43 -0.7(5) . . . . ?
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
-0.0010 -0.9991 0.0008 -0.0404 0.0022 0.0338
0.0010 0.9991 -0.0008 0.0404 -0.0022 -0.0338
1.9987 1.9989 -4.9965 -0.0641 0.0317 -0.2184
-1.9987 -1.9989 4.9965 0.0641 -0.0317 0.2184
-0.9949 3.0003 -4.9958 0.0264 0.1868 -0.1922
0.9949 -3.0003 4.9958 -0.0264 -0.1868 0.1922
4.9940 2.9950 -3.0013 -0.0292 -0.1843 -0.2678
-4.9940 -2.9950 3.0013 0.0292 0.1843 0.2678
-10.9749 6.9935 19.9758 0.9131 -0.0030 0.4268
3.0015 8.9820 18.9683 0.7378 -0.7135 0.0572
-3.0015 -8.9820 -18.9683 -0.7378 0.7135 -0.0572
-15.9671 5.0023 11.9897 0.7372 0.4895 0.4170
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 -0.267 0.000 -0.816 1161.0 233.9 '2.5 CH2Cl2'
