#------------------------------------------------------------------------------
#$Date: 2025-10-06 10:13:37 +0300 (Mon, 06 Oct 2025) $
#$Revision: 302459 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/49/7134980.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_7134980
loop_
_publ_author_name
'Genoux, Alexandre'
'Wong, Tak Hin'
'Fadaei-Tirani, Farzaneh'
'Severin, Kay'
_publ_section_title
;
 Covalent capture of nitrous oxide by phosphanides.
;
_journal_issue                   80
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              15654
_journal_page_last               15657
_journal_paper_doi               10.1039/d5cc04154f
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C47 H66 Au N2 O P, 2.5[C4H8O]'
_chemical_formula_sum            'C57 H86 Au N2 O3.5 P'
_chemical_formula_weight         1083.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2025-06-12
_audit_creation_method
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_audit_update_record
;
2025-07-17 deposited with the CCDC.	2025-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.7071(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.92474(18)
_cell_length_b                   22.02986(18)
_cell_length_c                   15.23246(18)
_cell_measurement_reflns_used    24178
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      73.6800
_cell_measurement_theta_min      2.7030
_cell_volume                     5464.35(11)
_computing_cell_refinement       'CrysAlisPro 1.171.43.135a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.137a 64-bit (release 10-09-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.135a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     49.00 119.00   0.50    0.30    --   77.93  15.00 -60.00  140
  2  ω     79.00 106.00   0.50    0.30    --   69.57   0.00 -30.00   54
  3  ω     37.00  74.00   0.50    0.30    --   69.57   0.00 -30.00   74
  4  ω     42.00  87.00   0.50    0.30    --   69.57  15.00  30.00   90
  5  ω     42.00  98.00   0.50    0.30    --   77.93   0.00  30.00  112
  6  ω     30.00  72.00   0.50    0.30    --   66.04 -95.00  90.00   84
  7  ω     54.00  94.00   0.50    0.30    --   69.57-125.00 150.00   80
  8  ω     36.00 100.00   0.50    0.30    --   77.93-125.00  60.00  128
  9  ω     75.00 100.00   0.50    0.30    --   77.93-125.00  30.00   50
 10  ω     37.00  62.00   0.50    0.30    --   77.93-125.00  30.00   50
 11  ω     40.00  73.00   0.50    0.30    --   77.93 -95.00 150.00   66
 12  ω     55.00  85.00   0.50    0.30    --   77.93 -95.00  60.00   60
 13  ω     60.00  85.00   0.50    0.30    --   77.93 -95.00  90.00   50
 14  ω     41.00  71.00   0.50    0.30    --   66.04 -95.00  30.00   60
 15  ω     43.00  68.00   0.50    0.30    --   77.93 -95.00 120.00   50
 16  ω     32.00  76.00   0.50    0.30    --   69.57 -95.00   0.00   88
 17  ω     28.00  75.00   0.50    0.30    --   66.04 -95.00 -60.00   94
 18  ω     48.00  86.00   0.50    0.30    --   77.93 -95.00-150.00   76
 19  ω     42.00  77.00   0.50    0.30    --   69.57 -95.00-180.00   70
 20  ω    -65.00 -39.00   0.50    0.30    --  -66.76   0.00  30.00   52
 21  ω    -58.00 -30.00   0.50    0.30    --  -66.76   0.00  60.00   56
 22  ω    -62.00 -32.00   0.50    0.30    --  -69.34   0.00 -90.00   60
 23  ω    -58.00 -32.00   0.50    0.30    --  -69.34   0.00 -30.00   52
 24  ω    -60.00 -35.00   0.50    0.30    --  -66.76 -15.00   0.00   50
 25  ω   -111.00 -73.00   0.50    0.30    --  -66.76 -15.00   0.00   76
 26  ω    -64.00 -27.00   0.50    0.30    --  -66.76 125.00  30.00   74
 27  ω    -83.00 -27.00   0.50    0.30    --  -69.34 125.00 120.00  112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0169855000
_diffrn_orient_matrix_UB_12      -0.0106310000
_diffrn_orient_matrix_UB_13      -0.0899772000
_diffrn_orient_matrix_UB_21      -0.0398278000
_diffrn_orient_matrix_UB_22      -0.0632780000
_diffrn_orient_matrix_UB_23      -0.0131143000
_diffrn_orient_matrix_UB_31      -0.0840852000
_diffrn_orient_matrix_UB_32      0.0277817000
_diffrn_orient_matrix_UB_33      -0.0643047000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            47812
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.679
_diffrn_reflns_theta_min         3.375
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.664
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.534
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.135a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on Gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics
as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_description       plate
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.008
_refine_diff_density_max         1.152
_refine_diff_density_min         -1.511
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.000143(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         10776
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0274
_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)+(0.0430P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0717
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9137
_reflns_number_total             10776
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc04154f2.cif
_cod_data_source_block           ga-210
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Gaussian' was
changed to 'gaussian' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7134977--7134981.cif.
;
_cod_original_formula_sum        'C57 H86 Au N2 O3.50 P'
_cod_database_code               7134980
_shelx_shelxl_version_number     2019/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_oxdiff_formula         'C57 H86 Au N2 O3.50 P'
_chemical_oxdiff_usercomment     'CRYSTALLISED FROM THF'
_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   0.956
_shelx_estimated_absorpt_t_min   0.484
_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
C10 \\sim C11 \\sim C12: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01 within 2A
3.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25), C30(H30), C33(H33), C34(H34),
 C40(H40), C42(H42), C44(H44)
3.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C31(H31A,H31B), C32(H32A,H32B), C35(H35A,H35B), C36(H36A,
 H36B), C37(H37A,H37B), C39(H39A,H39B), C41(H41A,H41B), C43(H43A,H43B),
 C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20)
3.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_special_details
;
A solvent mask was calculated and 433 electrons were 
found in a volume of 1773Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2.5[C4H8O] per Asymmetric Unit 
which account for 400 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.618
_oxdiff_exptl_absorpt_empirical_full_min 0.700
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.81975(2) 0.37207(2) 0.56449(2) 0.02462(5) Uani 1 1 d . . . . .
P1 P 0.84518(4) 0.40834(3) 0.71575(5) 0.02457(14) Uani 1 1 d . . . . .
O1 O 0.80650(11) 0.37027(8) 0.76909(15) 0.0318(4) Uani 1 1 d . . . . .
N1 N 0.82743(12) 0.28272(10) 0.41545(16) 0.0237(5) Uani 1 1 d . . . . .
N2 N 0.71677(12) 0.33400(11) 0.35554(16) 0.0270(5) Uani 1 1 d . . . . .
C1 C 0.78772(15) 0.32940(12) 0.4348(2) 0.0258(6) Uani 1 1 d . . . . .
C2 C 0.78143(16) 0.25777(13) 0.3258(2) 0.0301(6) Uani 1 1 d . . . . .
H2 H 0.796199 0.224503 0.296687 0.036 Uiso 1 1 calc R U . . .
C3 C 0.71122(16) 0.29022(14) 0.2880(2) 0.0319(6) Uani 1 1 d . . . . .
H3 H 0.666627 0.284179 0.226794 0.038 Uiso 1 1 calc R U . . .
C4 C 0.90816(15) 0.26441(12) 0.48512(19) 0.0248(5) Uani 1 1 d . . . . .
C5 C 0.91386(17) 0.21514(13) 0.5448(2) 0.0304(6) Uani 1 1 d . . . . .
C6 C 0.99244(18) 0.20096(14) 0.6161(2) 0.0384(7) Uani 1 1 d . . . . .
H6 H 0.999280 0.167227 0.657607 0.046 Uiso 1 1 calc R U . . .
C7 C 1.05933(18) 0.23551(15) 0.6261(2) 0.0387(7) Uani 1 1 d . . . . .
H7 H 1.111792 0.225825 0.675281 0.046 Uiso 1 1 calc R U . . .
C8 C 1.05142(17) 0.28389(14) 0.5658(2) 0.0349(7) Uani 1 1 d . . . . .
H8 H 1.098644 0.307006 0.574133 0.042 Uiso 1 1 calc R U . . .
C9 C 0.97582(16) 0.29971(13) 0.4931(2) 0.0291(6) Uani 1 1 d . . . . .
C10 C 0.83890(19) 0.18020(14) 0.5389(2) 0.0388(7) Uani 1 1 d . U . . .
H10 H 0.792977 0.188944 0.474639 0.047 Uiso 1 1 calc R U . . .
C11 C 0.8124(2) 0.20141(16) 0.6167(3) 0.0526(9) Uani 1 1 d . U . . .
H11A H 0.761518 0.180679 0.608398 0.079 Uiso 1 1 calc R U . . .
H11B H 0.803092 0.245351 0.611109 0.079 Uiso 1 1 calc R U . . .
H11C H 0.855554 0.191848 0.680560 0.079 Uiso 1 1 calc R U . . .
C12 C 0.8526(3) 0.11208(16) 0.5465(3) 0.0630(11) Uani 1 1 d . U . . .
H12A H 0.896921 0.102212 0.609459 0.095 Uiso 1 1 calc R U . . .
H12B H 0.867717 0.098393 0.494932 0.095 Uiso 1 1 calc R U . . .
H12C H 0.802023 0.091645 0.540148 0.095 Uiso 1 1 calc R U . . .
C13 C 0.96929(17) 0.35261(14) 0.4268(2) 0.0324(6) Uani 1 1 d . . . . .
H13 H 0.910226 0.357733 0.381375 0.039 Uiso 1 1 calc R U . . .
C14 C 0.9991(2) 0.41184(15) 0.4836(3) 0.0494(9) Uani 1 1 d . . . . .
H14A H 1.057317 0.408043 0.527577 0.074 Uiso 1 1 calc R U . . .
H14B H 0.967082 0.419950 0.521087 0.074 Uiso 1 1 calc R U . . .
H14C H 0.991919 0.445378 0.438538 0.074 Uiso 1 1 calc R U . . .
C15 C 1.0182(2) 0.33987(16) 0.3669(3) 0.0461(8) Uani 1 1 d . . . . .
H15A H 1.013533 0.374621 0.324771 0.069 Uiso 1 1 calc R U . . .
H15B H 0.996356 0.303510 0.327435 0.069 Uiso 1 1 calc R U . . .
H15C H 1.076102 0.333352 0.410332 0.069 Uiso 1 1 calc R U . . .
C16 C 0.65588(16) 0.37941(13) 0.3486(2) 0.0300(6) Uani 1 1 d . . . . .
C17 C 0.59975(16) 0.36564(14) 0.3880(2) 0.0326(7) Uani 1 1 d . . . . .
C18 C 0.54613(16) 0.41125(16) 0.3863(2) 0.0409(8) Uani 1 1 d . . . . .
H18 H 0.506990 0.403493 0.411962 0.049 Uiso 1 1 calc R U . . .
C19 C 0.54823(18) 0.46785(16) 0.3483(3) 0.0450(8) Uani 1 1 d . . . . .
H19 H 0.511159 0.498598 0.348559 0.054 Uiso 1 1 calc R U . . .
C20 C 0.60466(18) 0.47983(15) 0.3096(3) 0.0448(8) Uani 1 1 d . . . . .
H20 H 0.605741 0.518730 0.283211 0.054 Uiso 1 1 calc R U . . .
C21 C 0.65949(17) 0.43520(15) 0.3093(2) 0.0376(7) Uani 1 1 d . . . . .
C22 C 0.59597(17) 0.30376(15) 0.4301(2) 0.0384(7) Uani 1 1 d . . . . .
H22 H 0.641080 0.278109 0.427631 0.046 Uiso 1 1 calc R U . . .
C23 C 0.6085(2) 0.30836(17) 0.5354(3) 0.0500(9) Uani 1 1 d . . . . .
H23A H 0.562798 0.331045 0.538964 0.075 Uiso 1 1 calc R U . . .
H23B H 0.660191 0.329492 0.572980 0.075 Uiso 1 1 calc R U . . .
H23C H 0.610443 0.267511 0.561709 0.075 Uiso 1 1 calc R U . . .
C24 C 0.5144(2) 0.27282(17) 0.3696(3) 0.0589(11) Uani 1 1 d . . . . .
H24A H 0.515383 0.231113 0.392503 0.088 Uiso 1 1 calc R U . . .
H24B H 0.505641 0.272193 0.301690 0.088 Uiso 1 1 calc R U . . .
H24C H 0.469598 0.295265 0.375830 0.088 Uiso 1 1 calc R U . . .
C25 C 0.72312(19) 0.44952(16) 0.2698(2) 0.0436(8) Uani 1 1 d . . . . .
H25 H 0.748828 0.410310 0.264017 0.052 Uiso 1 1 calc R U . . .
C26 C 0.7909(2) 0.48969(19) 0.3408(3) 0.0595(11) Uani 1 1 d . . . . .
H26A H 0.767296 0.528356 0.348517 0.089 Uiso 1 1 calc R U . . .
H26B H 0.832384 0.497316 0.315869 0.089 Uiso 1 1 calc R U . . .
H26C H 0.816547 0.469189 0.403454 0.089 Uiso 1 1 calc R U . . .
C27 C 0.6853(2) 0.4785(2) 0.1698(3) 0.0699(13) Uani 1 1 d . . . . .
H27A H 0.642824 0.451605 0.125078 0.105 Uiso 1 1 calc R U . . .
H27B H 0.728006 0.484962 0.146522 0.105 Uiso 1 1 calc R U . . .
H27C H 0.660583 0.517568 0.173518 0.105 Uiso 1 1 calc R U . . .
C28 C 0.95853(15) 0.40847(12) 0.7914(2) 0.0257(6) Uani 1 1 d . . . . .
C29 C 0.99066(17) 0.34814(13) 0.7685(2) 0.0318(6) Uani 1 1 d . . . . .
H29A H 0.960572 0.313796 0.780608 0.038 Uiso 1 1 calc R U . . .
H29B H 0.980262 0.347369 0.699403 0.038 Uiso 1 1 calc R U . . .
C30 C 1.08325(17) 0.34060(15) 0.8312(2) 0.0384(7) Uani 1 1 d . . . . .
H30 H 1.102577 0.301320 0.815077 0.046 Uiso 1 1 calc R U . . .
C31 C 1.12867(17) 0.39334(15) 0.8099(2) 0.0393(7) Uani 1 1 d . . . . .
H31A H 1.188535 0.388828 0.848585 0.047 Uiso 1 1 calc R U . . .
H31B H 1.117957 0.393088 0.740656 0.047 Uiso 1 1 calc R U . . .
C32 C 1.11472(17) 0.45329(15) 0.9416(2) 0.0370(7) Uani 1 1 d . . . . .
H32A H 1.174312 0.449537 0.982590 0.044 Uiso 1 1 calc R U . . .
H32B H 1.095459 0.492102 0.957588 0.044 Uiso 1 1 calc R U . . .
C33 C 1.09942(17) 0.45314(14) 0.8350(2) 0.0344(7) Uani 1 1 d . . . . .
H33 H 1.129820 0.487600 0.822213 0.041 Uiso 1 1 calc R U . . .
C34 C 1.06911(17) 0.40052(14) 0.9618(2) 0.0349(7) Uani 1 1 d . . . . .
H34 H 1.079849 0.400589 1.031700 0.042 Uiso 1 1 calc R U . . .
C35 C 1.09859(18) 0.34083(14) 0.9370(2) 0.0379(7) Uani 1 1 d . . . . .
H35A H 1.157989 0.335646 0.977883 0.045 Uiso 1 1 calc R U . . .
H35B H 1.068941 0.306579 0.950108 0.045 Uiso 1 1 calc R U . . .
C36 C 0.97632(16) 0.40791(14) 0.8995(2) 0.0299(6) Uani 1 1 d . . . . .
H36A H 0.956957 0.446329 0.916623 0.036 Uiso 1 1 calc R U . . .
H36B H 0.946203 0.373998 0.912682 0.036 Uiso 1 1 calc R U . . .
C37 C 1.00676(16) 0.46051(13) 0.7726(2) 0.0291(6) Uani 1 1 d . . . . .
H37A H 0.987855 0.499721 0.787751 0.035 Uiso 1 1 calc R U . . .
H37B H 0.996284 0.460866 0.703405 0.035 Uiso 1 1 calc R U . . .
C38 C 0.79944(15) 0.48570(12) 0.6976(2) 0.0274(6) Uani 1 1 d . . . . .
C39 C 0.81732(17) 0.51989(14) 0.7924(2) 0.0346(7) Uani 1 1 d . . . . .
H39A H 0.876979 0.527863 0.826550 0.042 Uiso 1 1 calc R U . . .
H39B H 0.800697 0.494514 0.834848 0.042 Uiso 1 1 calc R U . . .
C40 C 0.76985(18) 0.58068(15) 0.7713(3) 0.0440(8) Uani 1 1 d . . . . .
H40 H 0.782670 0.602911 0.833180 0.053 Uiso 1 1 calc R U . . .
C41 C 0.67707(18) 0.56734(17) 0.7209(3) 0.0469(9) Uani 1 1 d . . . . .
H41A H 0.660451 0.541862 0.763198 0.056 Uiso 1 1 calc R U . . .
H41B H 0.645781 0.605825 0.708105 0.056 Uiso 1 1 calc R U . . .
C42 C 0.65808(16) 0.53423(14) 0.6257(2) 0.0379(7) Uani 1 1 d . . . . .
H42 H 0.597868 0.525629 0.592673 0.046 Uiso 1 1 calc R U . . .
C43 C 0.68312(17) 0.57384(14) 0.5608(2) 0.0401(8) Uani 1 1 d . . . . .
H43A H 0.652657 0.612705 0.547956 0.048 Uiso 1 1 calc R U . . .
H43B H 0.669265 0.553126 0.498280 0.048 Uiso 1 1 calc R U . . .
C44 C 0.77568(17) 0.58626(14) 0.6100(2) 0.0388(7) Uani 1 1 d . . . . .
H44 H 0.792236 0.612068 0.567112 0.047 Uiso 1 1 calc R U . . .
C45 C 0.79537(19) 0.61897(14) 0.7051(3) 0.0473(9) Uani 1 1 d . . . . .
H45A H 0.766049 0.658321 0.692247 0.057 Uiso 1 1 calc R U . . .
H45B H 0.855054 0.627290 0.737436 0.057 Uiso 1 1 calc R U . . .
C46 C 0.82286(16) 0.52565(13) 0.6306(2) 0.0321(6) Uani 1 1 d . . . . .
H46A H 0.810005 0.503994 0.569020 0.039 Uiso 1 1 calc R U . . .
H46B H 0.882653 0.533740 0.661206 0.039 Uiso 1 1 calc R U . . .
C47 C 0.70579(15) 0.47426(13) 0.6464(2) 0.0324(7) Uani 1 1 d . . . . .
H47A H 0.692757 0.452420 0.584928 0.039 Uiso 1 1 calc R U . . .
H47B H 0.688668 0.448372 0.687851 0.039 Uiso 1 1 calc R U . . .
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'
O O 0.0492 0.0322 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0346
0 -1 0 0.0185
0 0 -1 0.0689
0 0 1 0.0637
1 0 0 0.0042
-1 0 0 0.0042
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 171.26(8) . . ?
O1 P1 Au1 113.58(8) . . ?
O1 P1 C28 106.98(12) . . ?
O1 P1 C38 108.27(12) . . ?
C28 P1 Au1 109.12(9) . . ?
C38 P1 Au1 106.19(9) . . ?
C38 P1 C28 112.82(12) . . ?
C1 N1 C2 111.6(2) . . ?
C1 N1 C4 120.5(2) . . ?
C2 N1 C4 127.9(2) . . ?
C1 N2 C3 111.3(2) . . ?
C1 N2 C16 121.2(2) . . ?
C3 N2 C16 127.5(2) . . ?
N1 C1 Au1 126.93(19) . . ?
N2 C1 Au1 127.8(2) . . ?
N2 C1 N1 104.4(2) . . ?
N1 C2 H2 127.0 . . ?
C3 C2 N1 106.1(2) . . ?
C3 C2 H2 127.0 . . ?
N2 C3 H3 126.7 . . ?
C2 C3 N2 106.7(2) . . ?
C2 C3 H3 126.7 . . ?
C5 C4 N1 118.3(2) . . ?
C5 C4 C9 123.5(2) . . ?
C9 C4 N1 118.1(2) . . ?
C4 C5 C6 117.0(3) . . ?
C4 C5 C10 122.4(3) . . ?
C6 C5 C10 120.6(3) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.5(3) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 120.9(3) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.4(3) . . ?
C9 C8 H8 119.3 . . ?
C4 C9 C13 123.1(2) . . ?
C8 C9 C4 116.7(3) . . ?
C8 C9 C13 120.2(3) . . ?
C5 C10 H10 107.8 . . ?
C5 C10 C11 110.8(3) . . ?
C11 C10 H10 107.8 . . ?
C12 C10 C5 112.7(3) . . ?
C12 C10 H10 107.8 . . ?
C12 C10 C11 109.7(3) . . ?
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 108.2 . . ?
C9 C13 C14 111.5(3) . . ?
C9 C13 C15 110.6(3) . . ?
C14 C13 H13 108.2 . . ?
C15 C13 H13 108.2 . . ?
C15 C13 C14 109.9(3) . . ?
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 118.1(3) . . ?
C21 C16 N2 118.4(3) . . ?
C21 C16 C17 123.4(3) . . ?
C16 C17 C22 122.7(3) . . ?
C18 C17 C16 116.9(3) . . ?
C18 C17 C22 120.4(3) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.5(3) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0(3) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 C20 117.8(3) . . ?
C16 C21 C25 122.2(3) . . ?
C20 C21 C25 120.0(3) . . ?
C17 C22 H22 108.1 . . ?
C17 C22 C23 111.8(3) . . ?
C17 C22 C24 110.3(3) . . ?
C23 C22 H22 108.1 . . ?
C24 C22 H22 108.1 . . ?
C24 C22 C23 110.3(3) . . ?
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 107.7 . . ?
C26 C25 C21 110.2(3) . . ?
C26 C25 H25 107.7 . . ?
C27 C25 C21 112.7(3) . . ?
C27 C25 H25 107.7 . . ?
C27 C25 C26 110.8(3) . . ?
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 P1 105.73(17) . . ?
C36 C28 P1 110.15(18) . . ?
C36 C28 C29 107.7(2) . . ?
C37 C28 P1 115.99(19) . . ?
C37 C28 C29 108.0(2) . . ?
C37 C28 C36 109.0(2) . . ?
C28 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 C28 111.1(2) . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C29 C30 H30 109.6 . . ?
C31 C30 C29 108.6(2) . . ?
C31 C30 H30 109.6 . . ?
C35 C30 C29 109.1(3) . . ?
C35 C30 H30 109.6 . . ?
C35 C30 C31 110.3(3) . . ?
C30 C31 H31A 109.8 . . ?
C30 C31 H31B 109.8 . . ?
H31A C31 H31B 108.2 . . ?
C33 C31 C30 109.5(3) . . ?
C33 C31 H31A 109.8 . . ?
C33 C31 H31B 109.8 . . ?
H32A C32 H32B 108.2 . . ?
C33 C32 H32A 109.7 . . ?
C33 C32 H32B 109.7 . . ?
C34 C32 H32A 109.7 . . ?
C34 C32 H32B 109.7 . . ?
C34 C32 C33 109.8(2) . . ?
C31 C33 C32 109.9(3) . . ?
C31 C33 H33 109.6 . . ?
C31 C33 C37 109.4(2) . . ?
C32 C33 H33 109.6 . . ?
C32 C33 C37 108.9(2) . . ?
C37 C33 H33 109.6 . . ?
C32 C34 H34 109.5 . . ?
C32 C34 C36 109.1(2) . . ?
C35 C34 C32 109.7(3) . . ?
C35 C34 H34 109.5 . . ?
C35 C34 C36 109.6(2) . . ?
C36 C34 H34 109.5 . . ?
C30 C35 C34 109.8(2) . . ?
C30 C35 H35A 109.7 . . ?
C30 C35 H35B 109.7 . . ?
C34 C35 H35A 109.7 . . ?
C34 C35 H35B 109.7 . . ?
H35A C35 H35B 108.2 . . ?
C28 C36 H36A 109.6 . . ?
C28 C36 H36B 109.6 . . ?
C34 C36 C28 110.3(2) . . ?
C34 C36 H36A 109.6 . . ?
C34 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
C28 C37 C33 110.7(2) . . ?
C28 C37 H37A 109.5 . . ?
C28 C37 H37B 109.5 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
C39 C38 P1 113.7(2) . . ?
C39 C38 C47 108.0(2) . . ?
C46 C38 P1 113.50(19) . . ?
C46 C38 C39 109.6(2) . . ?
C46 C38 C47 107.4(2) . . ?
C47 C38 P1 104.09(18) . . ?
C38 C39 H39A 109.6 . . ?
C38 C39 H39B 109.6 . . ?
C38 C39 C40 110.4(2) . . ?
H39A C39 H39B 108.1 . . ?
C40 C39 H39A 109.6 . . ?
C40 C39 H39B 109.6 . . ?
C39 C40 H40 109.8 . . ?
C41 C40 C39 108.9(3) . . ?
C41 C40 H40 109.8 . . ?
C45 C40 C39 109.0(3) . . ?
C45 C40 H40 109.8 . . ?
C45 C40 C41 109.6(3) . . ?
C40 C41 H41A 109.8 . . ?
C40 C41 H41B 109.8 . . ?
H41A C41 H41B 108.3 . . ?
C42 C41 C40 109.3(3) . . ?
C42 C41 H41A 109.8 . . ?
C42 C41 H41B 109.8 . . ?
C41 C42 H42 109.4 . . ?
C41 C42 C47 109.4(3) . . ?
C43 C42 C41 109.5(3) . . ?
C43 C42 H42 109.4 . . ?
C43 C42 C47 109.8(3) . . ?
C47 C42 H42 109.4 . . ?
C42 C43 H43A 109.7 . . ?
C42 C43 H43B 109.7 . . ?
C42 C43 C44 109.8(3) . . ?
H43A C43 H43B 108.2 . . ?
C44 C43 H43A 109.7 . . ?
C44 C43 H43B 109.7 . . ?
C43 C44 H44 109.8 . . ?
C43 C44 C46 109.6(2) . . ?
C45 C44 C43 108.8(3) . . ?
C45 C44 H44 109.8 . . ?
C45 C44 C46 109.1(3) . . ?
C46 C44 H44 109.8 . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
C44 C45 C40 110.7(3) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 108.1 . . ?
C38 C46 C44 110.7(2) . . ?
C38 C46 H46A 109.5 . . ?
C38 C46 H46B 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
C38 C47 H47A 109.4 . . ?
C38 C47 H47B 109.4 . . ?
C42 C47 C38 111.0(2) . . ?
C42 C47 H47A 109.4 . . ?
C42 C47 H47B 109.4 . . ?
H47A C47 H47B 108.0 . . ?
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 2.2972(7) . ?
Au1 C1 2.041(3) . ?
P1 O1 1.522(2) . ?
P1 C28 1.870(3) . ?
P1 C38 1.861(3) . ?
N1 C1 1.352(3) . ?
N1 C2 1.380(3) . ?
N1 C4 1.449(3) . ?
N2 C1 1.342(3) . ?
N2 C3 1.383(4) . ?
N2 C16 1.452(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.349(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(4) . ?
C4 C9 1.403(4) . ?
C5 C6 1.408(4) . ?
C5 C10 1.518(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.374(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.374(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(4) . ?
C9 C13 1.514(4) . ?
C10 H10 1.0000 . ?
C10 C11 1.522(5) . ?
C10 C12 1.517(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.533(4) . ?
C13 C15 1.532(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.403(4) . ?
C16 C21 1.380(4) . ?
C17 C18 1.384(4) . ?
C17 C22 1.520(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.393(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(4) . ?
C21 C25 1.529(4) . ?
C22 H22 1.0000 . ?
C22 C23 1.527(5) . ?
C22 C24 1.525(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.527(5) . ?
C25 C27 1.524(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.545(4) . ?
C28 C36 1.541(4) . ?
C28 C37 1.533(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.539(4) . ?
C30 H30 1.0000 . ?
C30 C31 1.529(5) . ?
C30 C35 1.518(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C33 1.524(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.529(4) . ?
C32 C34 1.525(4) . ?
C33 H33 1.0000 . ?
C33 C37 1.539(4) . ?
C34 H34 1.0000 . ?
C34 C35 1.522(4) . ?
C34 C36 1.541(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.540(4) . ?
C38 C46 1.532(4) . ?
C38 C47 1.548(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.547(4) . ?
C40 H40 1.0000 . ?
C40 C41 1.541(4) . ?
C40 C45 1.524(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.529(4) . ?
C42 H42 1.0000 . ?
C42 C43 1.519(5) . ?
C42 C47 1.533(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.533(4) . ?
C44 H44 1.0000 . ?
C44 C45 1.522(5) . ?
C44 C46 1.541(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
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 C28 C29 -41.8(2) . . . . ?
Au1 P1 C28 C36 -157.91(17) . . . . ?
Au1 P1 C28 C37 77.8(2) . . . . ?
Au1 P1 C38 C39 -174.71(18) . . . . ?
Au1 P1 C38 C46 -48.5(2) . . . . ?
Au1 P1 C38 C47 68.04(19) . . . . ?
P1 C28 C29 C30 -176.5(2) . . . . ?
P1 C28 C36 C34 173.44(19) . . . . ?
P1 C28 C37 C33 -176.6(2) . . . . ?
P1 C38 C39 C40 -174.1(2) . . . . ?
P1 C38 C46 C44 173.87(19) . . . . ?
P1 C38 C47 C42 -180.0(2) . . . . ?
O1 P1 C28 C29 81.4(2) . . . . ?
O1 P1 C28 C36 -34.6(2) . . . . ?
O1 P1 C28 C37 -159.0(2) . . . . ?
O1 P1 C38 C39 63.0(2) . . . . ?
O1 P1 C38 C46 -170.77(18) . . . . ?
O1 P1 C38 C47 -54.3(2) . . . . ?
N1 C2 C3 N2 0.2(3) . . . . ?
N1 C4 C5 C6 -175.9(2) . . . . ?
N1 C4 C5 C10 0.3(4) . . . . ?
N1 C4 C9 C8 174.9(2) . . . . ?
N1 C4 C9 C13 -5.3(4) . . . . ?
N2 C16 C17 C18 175.6(3) . . . . ?
N2 C16 C17 C22 -4.9(4) . . . . ?
N2 C16 C21 C20 -175.3(3) . . . . ?
N2 C16 C21 C25 2.3(4) . . . . ?
C1 N1 C2 C3 0.5(3) . . . . ?
C1 N1 C4 C5 98.5(3) . . . . ?
C1 N1 C4 C9 -77.5(3) . . . . ?
C1 N2 C3 C2 -0.8(3) . . . . ?
C1 N2 C16 C17 -85.0(3) . . . . ?
C1 N2 C16 C21 91.0(3) . . . . ?
C2 N1 C1 Au1 169.04(19) . . . . ?
C2 N1 C1 N2 -0.9(3) . . . . ?
C2 N1 C4 C5 -81.3(4) . . . . ?
C2 N1 C4 C9 102.8(3) . . . . ?
C3 N2 C1 Au1 -168.8(2) . . . . ?
C3 N2 C1 N1 1.0(3) . . . . ?
C3 N2 C16 C17 93.2(4) . . . . ?
C3 N2 C16 C21 -90.9(4) . . . . ?
C4 N1 C1 Au1 -10.8(4) . . . . ?
C4 N1 C1 N2 179.3(2) . . . . ?
C4 N1 C2 C3 -179.7(3) . . . . ?
C4 C5 C6 C7 1.2(4) . . . . ?
C4 C5 C10 C11 -98.5(4) . . . . ?
C4 C5 C10 C12 138.1(3) . . . . ?
C4 C9 C13 C14 121.3(3) . . . . ?
C4 C9 C13 C15 -116.1(3) . . . . ?
C5 C4 C9 C8 -0.8(4) . . . . ?
C5 C4 C9 C13 179.0(3) . . . . ?
C5 C6 C7 C8 -1.2(5) . . . . ?
C6 C5 C10 C11 77.4(4) . . . . ?
C6 C5 C10 C12 -45.9(4) . . . . ?
C6 C7 C8 C9 0.1(5) . . . . ?
C7 C8 C9 C4 0.8(4) . . . . ?
C7 C8 C9 C13 -179.0(3) . . . . ?
C8 C9 C13 C14 -58.9(4) . . . . ?
C8 C9 C13 C15 63.7(4) . . . . ?
C9 C4 C5 C6 -0.2(4) . . . . ?
C9 C4 C5 C10 176.0(3) . . . . ?
C10 C5 C6 C7 -175.0(3) . . . . ?
C16 N2 C1 Au1 9.6(4) . . . . ?
C16 N2 C1 N1 179.5(2) . . . . ?
C16 N2 C3 C2 -179.1(3) . . . . ?
C16 C17 C18 C19 -0.4(5) . . . . ?
C16 C17 C22 C23 122.3(3) . . . . ?
C16 C17 C22 C24 -114.7(3) . . . . ?
C16 C21 C25 C26 -104.1(4) . . . . ?
C16 C21 C25 C27 131.6(4) . . . . ?
C17 C16 C21 C20 0.4(5) . . . . ?
C17 C16 C21 C25 178.1(3) . . . . ?
C17 C18 C19 C20 0.6(5) . . . . ?
C18 C17 C22 C23 -58.3(4) . . . . ?
C18 C17 C22 C24 64.8(4) . . . . ?
C18 C19 C20 C21 -0.3(5) . . . . ?
C19 C20 C21 C16 -0.2(5) . . . . ?
C19 C20 C21 C25 -177.9(3) . . . . ?
C20 C21 C25 C26 73.6(4) . . . . ?
C20 C21 C25 C27 -50.7(5) . . . . ?
C21 C16 C17 C18 -0.1(4) . . . . ?
C21 C16 C17 C22 179.4(3) . . . . ?
C22 C17 C18 C19 -179.9(3) . . . . ?
C28 P1 C38 C39 -55.2(2) . . . . ?
C28 P1 C38 C46 71.0(2) . . . . ?
C28 P1 C38 C47 -172.48(19) . . . . ?
C28 C29 C30 C31 -60.2(3) . . . . ?
C28 C29 C30 C35 60.0(3) . . . . ?
C29 C28 C36 C34 58.6(3) . . . . ?
C29 C28 C37 C33 -58.3(3) . . . . ?
C29 C30 C31 C33 60.6(3) . . . . ?
C29 C30 C35 C34 -59.8(3) . . . . ?
C30 C31 C33 C32 58.6(3) . . . . ?
C30 C31 C33 C37 -60.9(3) . . . . ?
C31 C30 C35 C34 59.3(3) . . . . ?
C31 C33 C37 C28 60.4(3) . . . . ?
C32 C33 C37 C28 -59.7(3) . . . . ?
C32 C34 C35 C30 -59.3(3) . . . . ?
C32 C34 C36 C28 59.8(3) . . . . ?
C33 C32 C34 C35 59.3(3) . . . . ?
C33 C32 C34 C36 -60.9(3) . . . . ?
C34 C32 C33 C31 -59.1(3) . . . . ?
C34 C32 C33 C37 60.7(3) . . . . ?
C35 C30 C31 C33 -58.9(3) . . . . ?
C35 C34 C36 C28 -60.4(3) . . . . ?
C36 C28 C29 C30 -58.8(3) . . . . ?
C36 C28 C37 C33 58.4(3) . . . . ?
C36 C34 C35 C30 60.5(3) . . . . ?
C37 C28 C29 C30 58.7(3) . . . . ?
C37 C28 C36 C34 -58.3(3) . . . . ?
C38 P1 C28 C29 -159.61(19) . . . . ?
C38 P1 C28 C36 84.3(2) . . . . ?
C38 P1 C28 C37 -40.0(3) . . . . ?
C38 C39 C40 C41 60.9(4) . . . . ?
C38 C39 C40 C45 -58.7(3) . . . . ?
C39 C38 C46 C44 -57.7(3) . . . . ?
C39 C38 C47 C42 58.9(3) . . . . ?
C39 C40 C41 C42 -60.7(4) . . . . ?
C39 C40 C45 C44 60.3(3) . . . . ?
C40 C41 C42 C43 -59.9(3) . . . . ?
C40 C41 C42 C47 60.4(4) . . . . ?
C41 C40 C45 C44 -58.8(3) . . . . ?
C41 C42 C43 C44 61.2(3) . . . . ?
C41 C42 C47 C38 -60.2(3) . . . . ?
C42 C43 C44 C45 -60.3(3) . . . . ?
C42 C43 C44 C46 58.9(3) . . . . ?
C43 C42 C47 C38 59.9(3) . . . . ?
C43 C44 C45 C40 59.3(3) . . . . ?
C43 C44 C46 C38 -60.3(3) . . . . ?
C45 C40 C41 C42 58.5(4) . . . . ?
C45 C44 C46 C38 58.8(3) . . . . ?
C46 C38 C39 C40 57.6(3) . . . . ?
C46 C38 C47 C42 -59.3(3) . . . . ?
C46 C44 C45 C40 -60.2(3) . . . . ?
C47 C38 C39 C40 -59.1(3) . . . . ?
C47 C38 C46 C44 59.4(3) . . . . ?
C47 C42 C43 C44 -58.9(3) . . . . ?
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
-0.0000 1.0000 0.0000 -0.0106 -0.0633 0.0278
0.0000 -1.0000 -0.0000 0.0106 0.0633 -0.0278
-0.0000 0.0000 -1.0000 0.0900 0.0131 0.0643
0.0000 -0.0000 1.0000 -0.0900 -0.0131 -0.0643
1.0000 0.0000 -0.0000 0.0170 -0.0398 -0.0841
-1.0000 -0.0000 0.0000 -0.0170 0.0398 0.0841
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 0.500 -0.801 -0.731 1772.6 433.2 '10 THF'
