#------------------------------------------------------------------------------
#$Date: 2022-08-10 00:44:56 +0300 (Wed, 10 Aug 2022) $
#$Revision: 277169 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/05/7130502.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_7130502
loop_
_publ_author_name
'Maltz, Logan T.'
'Wilkins, Lewis C.'
'Gabbaï, François P.'
_publ_section_title
;
 Augmenting metallobasicity to modulate gold hydrogen bonding
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC03328C
_journal_year                    2022
_chemical_formula_moiety         'C37 H30 Au O P, C0.5 H Cl'
_chemical_formula_sum            'C37.5 H31 Au Cl O P'
_chemical_formula_weight         761.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-07-21
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-07-21 deposited with the CCDC.	2022-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.4180(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.9800(3)
_cell_length_b                   10.22910(10)
_cell_length_c                   31.7739(3)
_cell_measurement_reflns_used    32418
_cell_measurement_temperature    110.00(10)
_cell_measurement_theta_max      31.4120
_cell_measurement_theta_min      2.0740
_cell_volume                     6046.76(13)
_computing_cell_refinement       'CrysAlisPro 1.171.42.61a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.61a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.61a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -97.14 153.86   1.00   10.00    --  -35.80  73.83  54.22  251
  2  ω    -97.14 153.86   1.00   10.00    --  -35.80  73.83-145.78  251
  3  ω    -97.14 153.86   1.00   10.00    --  -35.80  73.83 -65.78  251
  4  ω    -97.14 153.86   1.00   10.00    --  -35.80  73.83 -25.78  251
  5  ω    -86.89 164.11   1.00   10.00    --  -25.56  73.83  94.22  251
  6  ω    -86.89 164.11   1.00   10.00    --  -25.56  73.83-105.78  251
  7  ω    -97.14 153.86   1.00   10.00    --  -35.80  73.83 174.22  251
  8  ω    -97.14 153.86   1.00   10.00    --  -35.80  73.83  14.22  251
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0162268000
_diffrn_orient_matrix_UB_12      -0.0626041000
_diffrn_orient_matrix_UB_13      -0.0009114000
_diffrn_orient_matrix_UB_21      0.0342749000
_diffrn_orient_matrix_UB_22      -0.0290043000
_diffrn_orient_matrix_UB_23      0.0069121000
_diffrn_orient_matrix_UB_31      -0.0036977000
_diffrn_orient_matrix_UB_32      0.0066010000
_diffrn_orient_matrix_UB_33      0.0217026000
_diffrn_radiation_monochromator  graphite
_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     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            125551
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.158
_diffrn_reflns_theta_min         2.096
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.037
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.61a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_description       block
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.249
_exptl_crystal_size_min          0.083
_refine_diff_density_max         1.214
_refine_diff_density_min         -1.881
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         10969
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0330
_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)+(0.0315P)²+15.3664P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0831
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7709
_reflns_number_total             10969
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc03328c2.cif
_cod_data_source_block           ltm_auph_revision_cold2_retryagain
_cod_original_formula_sum        'C37.50 H31 Au Cl O P'
_cod_database_code               7130502
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C37 H30 Au1 O1 P1'
_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.
;
_olex2_refinement_description
;
1. Restrained distances
 Cl1A-C38 \\sim C38-Cl1B
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Cl1A \\sim Cl1B: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 2A
3. Others
 Sof(Cl1B)=1-FVAR(1)
 Sof(Cl1A)=FVAR(1)
 Fixed Sof: H38A(0.5) H38B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22),
  C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
 C33(H33), C34(H34), C35(H35), C36(H36), C37(H37)
;
_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 1.400
_oxdiff_exptl_absorpt_empirical_full_min 0.735
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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 0.51478(2) 0.27281(2) 0.33916(2) 0.04153(5) Uani 1 1 d . . . . .
P1 P 0.59216(5) 0.40722(8) 0.38501(3) 0.03944(18) Uani 1 1 d . . . . .
O1 O 0.65609(17) 0.1582(3) 0.40427(9) 0.0488(6) Uani 1 1 d . . . . .
H1 H 0.622(2) 0.139(4) 0.3912(13) 0.045(13) Uiso 1 1 d . . . . .
C1 C 0.68688(18) 0.4202(3) 0.37921(10) 0.0410(7) Uani 1 1 d . . . . .
C2 C 0.73284(19) 0.3122(3) 0.37606(10) 0.0426(7) Uani 1 1 d . . . . .
C3 C 0.80114(19) 0.3384(3) 0.36798(11) 0.0463(8) Uani 1 1 d . . . . .
H3 H 0.831969 0.267177 0.365160 0.056 Uiso 1 1 calc R U . . .
C4 C 0.82576(19) 0.4654(4) 0.36390(11) 0.0473(8) Uani 1 1 d . . . . .
H4 H 0.872407 0.479757 0.358171 0.057 Uiso 1 1 calc R U . . .
C5 C 0.78194(19) 0.5694(3) 0.36823(11) 0.0474(8) Uani 1 1 d . . . . .
H5 H 0.798590 0.656398 0.366301 0.057 Uiso 1 1 calc R U . . .
C6 C 0.71313(19) 0.5467(3) 0.37544(11) 0.0440(8) Uani 1 1 d . . . . .
H6 H 0.682948 0.619210 0.377893 0.053 Uiso 1 1 calc R U . . .
C7 C 0.7771(2) 0.0939(3) 0.40555(11) 0.0474(8) Uani 1 1 d . . . . .
C8 C 0.7935(2) 0.1135(4) 0.44988(13) 0.0577(10) Uani 1 1 d . . . . .
H8 H 0.762419 0.164529 0.463307 0.069 Uiso 1 1 calc R U . . .
C9 C 0.8553(3) 0.0588(4) 0.47455(15) 0.0695(13) Uani 1 1 d . . . . .
H9 H 0.866707 0.074253 0.504614 0.083 Uiso 1 1 calc R U . . .
C10 C 0.9005(3) -0.0184(4) 0.45542(17) 0.0688(12) Uani 1 1 d . . . . .
H10 H 0.942571 -0.056055 0.472252 0.083 Uiso 1 1 calc R U . . .
C11 C 0.8834(2) -0.0397(4) 0.41158(15) 0.0607(10) Uani 1 1 d . . . . .
H11 H 0.913684 -0.093308 0.398351 0.073 Uiso 1 1 calc R U . . .
C12 C 0.8226(2) 0.0164(4) 0.38674(13) 0.0537(9) Uani 1 1 d . . . . .
H12 H 0.811907 0.001732 0.356626 0.064 Uiso 1 1 calc R U . . .
C13 C 0.68536(18) 0.1054(3) 0.33528(11) 0.0434(7) Uani 1 1 d . . . . .
C14 C 0.6832(2) 0.1736(4) 0.29672(12) 0.0508(9) Uani 1 1 d . . . . .
H14 H 0.699965 0.261191 0.297537 0.061 Uiso 1 1 calc R U . . .
C15 C 0.6569(2) 0.1149(4) 0.25757(12) 0.0545(10) Uani 1 1 d . . . . .
H15 H 0.655822 0.162681 0.231802 0.065 Uiso 1 1 calc R U . . .
C16 C 0.63222(19) -0.0122(4) 0.25553(12) 0.0511(9) Uani 1 1 d . . . . .
H16 H 0.614019 -0.051643 0.228495 0.061 Uiso 1 1 calc R U . . .
C17 C 0.63412(18) -0.0824(4) 0.29327(12) 0.0483(8) Uani 1 1 d . . . . .
H17 H 0.617565 -0.170221 0.292122 0.058 Uiso 1 1 calc R U . . .
C18 C 0.66039(17) -0.0233(3) 0.33268(11) 0.0448(8) Uani 1 1 d . . . . .
H18 H 0.661354 -0.071473 0.358352 0.054 Uiso 1 1 calc R U . . .
C19 C 0.59011(17) 0.3819(3) 0.44142(9) 0.0352(6) Uani 1 1 d . . . . .
C20 C 0.64614(17) 0.4174(3) 0.47452(10) 0.0395(7) Uani 1 1 d . . . . .
H20 H 0.690207 0.447383 0.468101 0.047 Uiso 1 1 calc R U . . .
C21 C 0.63816(17) 0.4094(3) 0.51706(10) 0.0399(7) Uani 1 1 d . . . . .
H21 H 0.676650 0.434177 0.539566 0.048 Uiso 1 1 calc R U . . .
C22 C 0.57411(17) 0.3654(3) 0.52657(10) 0.0381(6) Uani 1 1 d . . . . .
H22 H 0.568573 0.360433 0.555597 0.046 Uiso 1 1 calc R U . . .
C23 C 0.51812(17) 0.3285(3) 0.49379(9) 0.0383(7) Uani 1 1 d . . . . .
H23 H 0.474378 0.297515 0.500386 0.046 Uiso 1 1 calc R U . . .
C24 C 0.52580(17) 0.3367(3) 0.45126(10) 0.0382(7) Uani 1 1 d . . . . .
H24 H 0.487256 0.311464 0.428846 0.046 Uiso 1 1 calc R U . . .
C25 C 0.55738(18) 0.5754(3) 0.37732(11) 0.0430(7) Uani 1 1 d . . . . .
C26 C 0.5666(2) 0.6674(4) 0.41064(12) 0.0600(11) Uani 1 1 d . . . . .
H26 H 0.591926 0.643554 0.438424 0.072 Uiso 1 1 calc R U . . .
C27 C 0.5390(3) 0.7934(4) 0.40351(15) 0.0660(12) Uani 1 1 d . . . . .
H27 H 0.545790 0.855151 0.426281 0.079 Uiso 1 1 calc R U . . .
C28 C 0.5016(2) 0.8283(4) 0.36314(16) 0.0627(11) Uani 1 1 d . . . . .
H28 H 0.482247 0.913855 0.358172 0.075 Uiso 1 1 calc R U . . .
C29 C 0.4927(3) 0.7385(5) 0.3302(2) 0.0753(16) Uani 1 1 d . . . . .
H29 H 0.467528 0.762784 0.302370 0.090 Uiso 1 1 calc R U . . .
C30 C 0.5202(2) 0.6122(4) 0.33727(14) 0.0608(11) Uani 1 1 d . . . . .
H30 H 0.513230 0.550968 0.314332 0.073 Uiso 1 1 calc R U . . .
C31 C 0.71200(19) 0.1672(3) 0.37944(11) 0.0444(8) Uani 1 1 d . . . . .
C32 C 0.43849(18) 0.1622(3) 0.30071(9) 0.0370(6) Uani 1 1 d . . . . .
C33 C 0.4539(2) 0.0611(4) 0.27513(13) 0.0573(10) Uani 1 1 d . . . . .
H33 H 0.502810 0.039553 0.275721 0.069 Uiso 1 1 calc R U . . .
C34 C 0.4007(2) -0.0098(4) 0.24865(13) 0.0606(11) Uani 1 1 d . . . . .
H34 H 0.413799 -0.078450 0.231580 0.073 Uiso 1 1 calc R U . . .
C35 C 0.32956(18) 0.0176(3) 0.24672(11) 0.0417(7) Uani 1 1 d . . . . .
H35 H 0.293144 -0.031973 0.228816 0.050 Uiso 1 1 calc R U . . .
C36 C 0.3123(2) 0.1173(4) 0.27103(17) 0.0686(13) Uani 1 1 d . . . . .
H36 H 0.263281 0.139443 0.269648 0.082 Uiso 1 1 calc R U . . .
C37 C 0.3658(2) 0.1868(4) 0.29784(17) 0.0715(15) Uani 1 1 d . . . . .
H37 H 0.352028 0.254494 0.315050 0.086 Uiso 1 1 calc R U . . .
C38 C 0.750000 -0.1820(7) 0.500000 0.108(3) Uani 1 2 d DS T P . .
H38A H 0.789009 -0.124991 0.515215 0.130 Uiso 0.5 1 calc R U P A 1
H38B H 0.710990 -0.124995 0.484785 0.130 Uiso 0.5 1 calc R U P A 1
Cl1A Cl 0.78210(13) -0.27464(15) 0.46331(8) 0.0996(9) Uani 0.818(6) 1 d D . P B
1
Cl1B Cl 0.8127(14) -0.1988(16) 0.5485(4) 0.30(2) Uani 0.182(6) 1 d D . P B -1
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 H1 67.1(9) . . ?
C32 Au1 P1 174.54(8) . . ?
C32 Au1 H1 116.1(9) . . ?
C1 P1 Au1 119.35(11) . . ?
C19 P1 Au1 113.72(10) . . ?
C19 P1 C1 108.64(15) . . ?
C19 P1 C25 100.76(14) . . ?
C25 P1 Au1 107.84(12) . . ?
C25 P1 C1 104.47(14) . . ?
C31 O1 H1 112(3) . . ?
C2 C1 P1 125.0(2) . . ?
C6 C1 P1 116.4(2) . . ?
C6 C1 C2 118.5(3) . . ?
C1 C2 C31 124.9(3) . . ?
C3 C2 C1 117.9(3) . . ?
C3 C2 C31 117.2(3) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 C2 122.4(3) . . ?
C4 C3 H3 118.8 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(3) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 H6 119.0 . . ?
C5 C6 C1 122.1(3) . . ?
C5 C6 H6 119.0 . . ?
C8 C7 C31 118.0(3) . . ?
C12 C7 C8 118.8(4) . . ?
C12 C7 C31 123.1(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(4) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(4) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.2(4) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.7(4) . . ?
C12 C11 H11 119.7 . . ?
C7 C12 H12 119.7 . . ?
C11 C12 C7 120.6(4) . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C31 122.8(3) . . ?
C18 C13 C14 117.8(3) . . ?
C18 C13 C31 119.4(3) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.9(4) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.7(3) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.7(4) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.7(4) . . ?
C18 C17 H17 120.2 . . ?
C13 C18 H18 119.3 . . ?
C17 C18 C13 121.3(3) . . ?
C17 C18 H18 119.3 . . ?
C20 C19 P1 123.1(2) . . ?
C20 C19 C24 119.3(3) . . ?
C24 C19 P1 117.2(2) . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.1(3) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 H24 119.9 . . ?
C23 C24 C19 120.1(3) . . ?
C23 C24 H24 119.9 . . ?
C26 C25 P1 122.6(3) . . ?
C30 C25 P1 118.8(3) . . ?
C30 C25 C26 118.6(4) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.8(4) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.8(4) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.7(4) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.6(5) . . ?
C30 C29 H29 119.7 . . ?
C25 C30 C29 120.6(4) . . ?
C25 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
O1 C31 C2 109.0(3) . . ?
O1 C31 C7 105.8(3) . . ?
O1 C31 C13 109.2(3) . . ?
C7 C31 C2 108.4(3) . . ?
C13 C31 C2 112.1(3) . . ?
C13 C31 C7 112.1(3) . . ?
C33 C32 Au1 124.0(3) . . ?
C33 C32 C37 114.9(3) . . ?
C37 C32 Au1 121.1(2) . . ?
C32 C33 H33 118.8 . . ?
C32 C33 C34 122.3(3) . . ?
C34 C33 H33 118.8 . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 121.0(3) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 120.8 . . ?
C36 C35 C34 118.4(4) . . ?
C36 C35 H35 120.8 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.4(3) . . ?
C37 C36 H36 119.8 . . ?
C32 C37 H37 118.5 . . ?
C36 C37 C32 123.0(3) . . ?
C36 C37 H37 118.5 . . ?
H38A C38 H38B 107.8 . . ?
Cl1A C38 H38A 109.1 . . ?
Cl1A C38 H38A 109.1 2_656 . ?
Cl1A C38 H38B 109.1 . . ?
Cl1A C38 H38B 109.1 2_656 . ?
Cl1A C38 Cl1A 112.5(4) 2_656 . ?
Cl1A C38 Cl1B 67.6(8) 2_656 . ?
Cl1A C38 Cl1B 105.9(6) . . ?
Cl1B C38 H38A 47.1 . . ?
Cl1B C38 H38B 142.8 . . ?
C38 Cl1B H38B 33.8(5) . 2_656 ?
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 2.3071(9) . ?
Au1 H1 2.72(4) . ?
Au1 C32 2.042(3) . ?
P1 C1 1.848(3) . ?
P1 C19 1.819(3) . ?
P1 C25 1.842(4) . ?
O1 H1 0.73(4) . ?
O1 C31 1.445(4) . ?
C1 C2 1.423(5) . ?
C1 C6 1.400(4) . ?
C2 C3 1.396(4) . ?
C2 C31 1.544(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.375(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.396(5) . ?
C7 C12 1.392(5) . ?
C7 C31 1.540(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.403(4) . ?
C13 C18 1.396(5) . ?
C13 C31 1.531(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.392(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(5) . ?
C19 C24 1.397(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.390(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.401(5) . ?
C25 C30 1.380(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.379(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.395(6) . ?
C30 H30 0.9500 . ?
C32 C33 1.382(5) . ?
C32 C37 1.388(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.385(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.369(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.358(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(6) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 Cl1A 1.706(4) 2_656 ?
C38 Cl1A 1.706(4) . ?
C38 Cl1B 1.758(16) . ?
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 C1 C2 -49.3(3) . . . . ?
Au1 P1 C1 C6 127.2(2) . . . . ?
Au1 P1 C19 C20 158.1(2) . . . . ?
Au1 P1 C19 C24 -28.5(3) . . . . ?
Au1 P1 C25 C26 148.1(3) . . . . ?
Au1 P1 C25 C30 -31.3(3) . . . . ?
Au1 C32 C33 C34 -178.4(3) . . . . ?
Au1 C32 C37 C36 177.6(4) . . . . ?
P1 C1 C2 C3 174.4(3) . . . . ?
P1 C1 C2 C31 -3.5(5) . . . . ?
P1 C1 C6 C5 -175.9(3) . . . . ?
P1 C19 C20 C21 172.6(3) . . . . ?
P1 C19 C24 C23 -173.2(3) . . . . ?
P1 C25 C26 C27 -179.6(3) . . . . ?
P1 C25 C30 C29 179.7(3) . . . . ?
C1 P1 C19 C20 22.6(3) . . . . ?
C1 P1 C19 C24 -164.0(2) . . . . ?
C1 P1 C25 C26 -84.0(3) . . . . ?
C1 P1 C25 C30 96.7(3) . . . . ?
C1 C2 C3 C4 1.4(5) . . . . ?
C1 C2 C31 O1 -25.4(5) . . . . ?
C1 C2 C31 C7 -140.1(3) . . . . ?
C1 C2 C31 C13 95.6(4) . . . . ?
C2 C1 C6 C5 0.8(5) . . . . ?
C2 C3 C4 C5 0.5(6) . . . . ?
C3 C2 C31 O1 156.7(3) . . . . ?
C3 C2 C31 C7 42.0(4) . . . . ?
C3 C2 C31 C13 -82.3(4) . . . . ?
C3 C4 C5 C6 -1.7(5) . . . . ?
C4 C5 C6 C1 1.1(5) . . . . ?
C6 C1 C2 C3 -2.0(5) . . . . ?
C6 C1 C2 C31 -179.9(3) . . . . ?
C7 C8 C9 C10 -1.4(6) . . . . ?
C8 C7 C12 C11 -0.4(5) . . . . ?
C8 C7 C31 O1 -42.4(4) . . . . ?
C8 C7 C31 C2 74.4(3) . . . . ?
C8 C7 C31 C13 -161.3(3) . . . . ?
C8 C9 C10 C11 0.2(6) . . . . ?
C9 C10 C11 C12 0.9(6) . . . . ?
C10 C11 C12 C7 -0.8(6) . . . . ?
C12 C7 C8 C9 1.5(5) . . . . ?
C12 C7 C31 O1 141.9(3) . . . . ?
C12 C7 C31 C2 -101.3(4) . . . . ?
C12 C7 C31 C13 23.0(4) . . . . ?
C13 C14 C15 C16 0.0(5) . . . . ?
C14 C13 C18 C17 0.0(5) . . . . ?
C14 C13 C31 O1 123.0(3) . . . . ?
C14 C13 C31 C2 2.1(4) . . . . ?
C14 C13 C31 C7 -120.1(3) . . . . ?
C14 C15 C16 C17 -0.3(5) . . . . ?
C15 C16 C17 C18 0.5(5) . . . . ?
C16 C17 C18 C13 -0.3(5) . . . . ?
C18 C13 C14 C15 0.2(5) . . . . ?
C18 C13 C31 O1 -55.5(4) . . . . ?
C18 C13 C31 C2 -176.3(3) . . . . ?
C18 C13 C31 C7 61.5(4) . . . . ?
C19 P1 C1 C2 83.2(3) . . . . ?
C19 P1 C1 C6 -100.3(3) . . . . ?
C19 P1 C25 C26 28.7(3) . . . . ?
C19 P1 C25 C30 -150.7(3) . . . . ?
C19 C20 C21 C22 0.2(5) . . . . ?
C20 C19 C24 C23 0.5(5) . . . . ?
C20 C21 C22 C23 0.4(5) . . . . ?
C21 C22 C23 C24 -0.6(5) . . . . ?
C22 C23 C24 C19 0.1(5) . . . . ?
C24 C19 C20 C21 -0.7(5) . . . . ?
C25 P1 C1 C2 -169.9(3) . . . . ?
C25 P1 C1 C6 6.6(3) . . . . ?
C25 P1 C19 C20 -86.8(3) . . . . ?
C25 P1 C19 C24 86.6(3) . . . . ?
C25 C26 C27 C28 0.4(6) . . . . ?
C26 C25 C30 C29 0.3(6) . . . . ?
C26 C27 C28 C29 -0.7(6) . . . . ?
C27 C28 C29 C30 0.8(7) . . . . ?
C28 C29 C30 C25 -0.6(7) . . . . ?
C30 C25 C26 C27 -0.2(5) . . . . ?
C31 C2 C3 C4 179.4(3) . . . . ?
C31 C7 C8 C9 -174.4(3) . . . . ?
C31 C7 C12 C11 175.3(3) . . . . ?
C31 C13 C14 C15 -178.3(3) . . . . ?
C31 C13 C18 C17 178.5(3) . . . . ?
C32 C33 C34 C35 -0.1(7) . . . . ?
C33 C32 C37 C36 -0.9(7) . . . . ?
C33 C34 C35 C36 0.8(7) . . . . ?
C34 C35 C36 C37 -1.6(7) . . . . ?
C35 C36 C37 C32 1.7(8) . . . . ?
C37 C32 C33 C34 0.1(6) . . . . ?
