#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:16:42 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265834 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/83/7128371.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_7128371
loop_
_publ_author_name
'Kobayashi, Ryosuke'
'Yumura, Takashi'
'Imoto, Hiroaki'
'Naka, Kensuke'
_publ_section_title
;
 Homo- and hetero-metallophilicity-driven synthesis of highly emissive and
 stimuli-responsive Au(I)-Cu(I) double salts.
;
_journal_issue                   44
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5382
_journal_page_last               5385
_journal_paper_doi               10.1039/d1cc01316e
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C50 H44 Au2 Cl4 Cu2 P4, 2(C H2 Cl2)'
_chemical_formula_sum            'C52 H48 Au2 Cl8 Cu2 P4'
_chemical_formula_weight         1601.39
_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             2020-10-11
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2021-02-24 deposited with the CCDC.	2021-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                110.431(6)
_cell_angle_beta                 111.146(5)
_cell_angle_gamma                98.196(4)
_cell_formula_units_Z            1
_cell_length_a                   9.9269(3)
_cell_length_b                   12.6985(8)
_cell_length_c                   13.1817(8)
_cell_measurement_reflns_used    3700
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      29.4510
_cell_measurement_theta_min      2.8050
_cell_volume                     1382.04(17)
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (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_temperature      93.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 6.83
_diffrn_detector_type            'Rigaku Mercury area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     88.00 113.00   0.50    4.50    --   30.00  54.00-180.00   50
  2  ω      3.00  37.00   0.50    4.50    --   30.00  54.00 -60.00   68
  3  ω    -64.00 118.00   0.50    4.50    --   30.00  54.00  30.00  364
  4  ω    -69.00  15.00   0.50    4.50    --   30.00  54.00-180.00  168
;
_diffrn_measurement_device       'fixed-chi diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0130969000
_diffrn_orient_matrix_UB_12      0.0319187000
_diffrn_orient_matrix_UB_13      0.0605884000
_diffrn_orient_matrix_UB_21      0.0211555000
_diffrn_orient_matrix_UB_22      0.0538919000
_diffrn_orient_matrix_UB_23      -0.0035513000
_diffrn_orient_matrix_UB_31      -0.0765613000
_diffrn_orient_matrix_UB_32      0.0001207000
_diffrn_orient_matrix_UB_33      -0.0204157000
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8184
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         2.808
_diffrn_source                   'Sealed X-ray tube'
_diffrn_source_type              'Sealed X-ray tube'
_exptl_absorpt_coefficient_mu    6.588
_exptl_absorpt_correction_T_max  0.687
_exptl_absorpt_correction_T_min  0.271
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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    1.924
_exptl_crystal_description       needle
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.933
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5662
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0281
_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)+(0.0304P)²+0.4348P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0659
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5014
_reflns_number_total             5662
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc01316e2.cif
_cod_data_source_block           P-AuCuCl_a
_cod_depositor_comments
'Adding full bibliography for 7128370--7128375.cif.'
_cod_original_cell_volume        1382.04(14)
_cod_database_code               7128371
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         Au2Cu2Cl4P4C50H44
_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   0.656
_shelx_estimated_absorpt_t_min   0.194
_diffrn_oxdiff_digest_frames
;
012159d6e4ccdaed76ce37ed5e7a4af153006505ce4
;
_diffrn_oxdiff_digest_hkl
;
01669eb4fe22f67c5a7ad5679fa3f93097b2b8
;
_reflns_odcompleteness_completeness 99.89
_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
2.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C20(H20), C14(H14), C11(H11), C15(H15), C21(H21), C8(H8), C2(H2),
 C16(H16), C5(H5), C6(H6), C18(H18), C17(H17), C24(H24), C22(H22), C4(H4),
 C10(H10), C9(H9), C23(H23), C3(H3)
;
_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 1.138
_oxdiff_exptl_absorpt_empirical_full_min 0.938
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 0.57684(2) 0.62814(2) 0.53136(2) 0.01256(6) Uani 1 1 d . . . . .
Cu1 Cu 0.87735(6) 0.76739(5) 0.64868(5) 0.01857(13) Uani 1 1 d . . . . .
P1 P 0.60909(12) 0.54415(10) 0.35766(10) 0.0120(2) Uani 1 1 d . . . . .
P2 P 0.52049(12) 0.29358(10) 0.33371(10) 0.0118(2) Uani 1 1 d . . . . .
Cl2 Cl 0.82756(13) 0.92722(11) 0.66327(11) 0.0230(2) Uani 1 1 d . . . . .
Cl1 Cl 0.94653(13) 0.61721(11) 0.64868(11) 0.0231(2) Uani 1 1 d . . . . .
Cl4 Cl 0.30454(19) 0.77689(16) 0.21170(16) 0.0511(4) Uani 1 1 d . . . . .
Cl3 Cl 0.2144(2) 0.79538(16) -0.01636(17) 0.0529(4) Uani 1 1 d . . . . .
C12 C 0.2963(5) 0.4981(4) 0.2376(4) 0.0175(9) Uani 1 1 d . . . . .
H12 H 0.298947 0.523156 0.315351 0.021 Uiso 1 1 calc R . . . .
C7 C 0.4301(5) 0.5002(4) 0.2261(4) 0.0145(9) Uani 1 1 d . . . . .
C25 C 0.6641(5) 0.4098(4) 0.3433(4) 0.0129(8) Uani 1 1 d . . . . .
H25A H 0.761270 0.429404 0.413942 0.016 Uiso 1 1 calc R . . . .
H25B H 0.680625 0.379695 0.270067 0.016 Uiso 1 1 calc R . . . .
C19 C 0.3943(5) 0.2082(4) 0.1735(4) 0.0149(9) Uani 1 1 d . . . . .
C20 C 0.2398(5) 0.1938(4) 0.1295(4) 0.0195(10) Uani 1 1 d . . . . .
H20 H 0.199334 0.231181 0.182635 0.023 Uiso 1 1 calc R . . . .
C1 C 0.7463(5) 0.6331(4) 0.3352(4) 0.0149(9) Uani 1 1 d . . . . .
C14 C 0.5796(5) 0.1421(4) 0.4412(4) 0.0180(10) Uani 1 1 d . . . . .
H14 H 0.497954 0.155149 0.460184 0.022 Uiso 1 1 calc R . . . .
C13 C 0.6242(5) 0.1985(4) 0.3782(4) 0.0126(8) Uani 1 1 d . . . . .
C11 C 0.1588(5) 0.4598(4) 0.1365(4) 0.0239(10) Uani 1 1 d . . . . .
H11 H 0.067605 0.457626 0.145140 0.029 Uiso 1 1 calc R . . . .
C15 C 0.6557(5) 0.0672(4) 0.4753(5) 0.0204(10) Uani 1 1 d . . . . .
H15 H 0.626170 0.029611 0.518229 0.024 Uiso 1 1 calc R . . . .
C21 C 0.1444(5) 0.1244(5) 0.0075(4) 0.0242(11) Uani 1 1 d . . . . .
H21 H 0.038444 0.113534 -0.022195 0.029 Uiso 1 1 calc R . . . .
C8 C 0.4256(5) 0.4649(4) 0.1112(4) 0.0200(10) Uani 1 1 d . . . . .
H8 H 0.516447 0.466300 0.102187 0.024 Uiso 1 1 calc R . . . .
C2 C 0.8827(5) 0.6112(4) 0.3446(4) 0.0164(9) Uani 1 1 d . . . . .
H2 H 0.907987 0.550170 0.366224 0.020 Uiso 1 1 calc R . . . .
C16 C 0.7737(5) 0.0472(4) 0.4473(4) 0.0182(9) Uani 1 1 d . . . . .
H16 H 0.824291 -0.004925 0.469919 0.022 Uiso 1 1 calc R . . . .
C5 C 0.8105(6) 0.7904(4) 0.2829(4) 0.0236(11) Uani 1 1 d . . . . .
H5 H 0.786125 0.851881 0.261730 0.028 Uiso 1 1 calc R . . . .
C6 C 0.7099(6) 0.7237(4) 0.3049(4) 0.0217(10) Uani 1 1 d . . . . .
H6 H 0.617525 0.739651 0.299330 0.026 Uiso 1 1 calc R . . . .
C18 C 0.7447(5) 0.1785(4) 0.3519(4) 0.0162(9) Uani 1 1 d . . . . .
H18 H 0.776211 0.216788 0.310222 0.019 Uiso 1 1 calc R . . . .
C17 C 0.8184(5) 0.1037(4) 0.3858(4) 0.0196(10) Uani 1 1 d . . . . .
H17 H 0.900191 0.090450 0.367078 0.024 Uiso 1 1 calc R . . . .
C24 C 0.4519(6) 0.1548(4) 0.0937(4) 0.0233(10) Uani 1 1 d . . . . .
H24 H 0.557804 0.165295 0.122961 0.028 Uiso 1 1 calc R . . . .
C22 C 0.2019(6) 0.0717(4) -0.0702(4) 0.0244(11) Uani 1 1 d . . . . .
H22 H 0.135820 0.024827 -0.153417 0.029 Uiso 1 1 calc R . . . .
C4 C 0.9462(6) 0.7680(4) 0.2915(4) 0.0225(10) Uani 1 1 d . . . . .
H4 H 1.014137 0.813872 0.276240 0.027 Uiso 1 1 calc R . . . .
C10 C 0.1541(5) 0.4247(5) 0.0235(4) 0.0259(11) Uani 1 1 d . . . . .
H10 H 0.059764 0.398400 -0.045656 0.031 Uiso 1 1 calc R . . . .
C9 C 0.2874(6) 0.4278(5) 0.0109(4) 0.0265(11) Uani 1 1 d . . . . .
H9 H 0.283867 0.404448 -0.066976 0.032 Uiso 1 1 calc R . . . .
C23 C 0.3567(6) 0.0866(5) -0.0277(4) 0.0271(11) Uani 1 1 d . . . . .
H23 H 0.396720 0.050240 -0.081591 0.033 Uiso 1 1 calc R . . . .
C3 C 0.9820(5) 0.6785(4) 0.3225(4) 0.0229(10) Uani 1 1 d . . . . .
H3 H 1.074777 0.663060 0.328551 0.028 Uiso 1 1 calc R . . . .
C26 C 0.3113(8) 0.8723(5) 0.1432(6) 0.0482(16) Uani 1 1 d . . . . .
H26A H 0.418492 0.912565 0.167808 0.058 Uiso 1 1 calc R . . . .
H26B H 0.264652 0.933385 0.171499 0.058 Uiso 1 1 calc R . . . .
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'
Cu Cu 0.3201 1.2651 '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 2 -1 0.0696
-13 4 1 0.1696
13 -1 -2 0.1667
0 9 -17 0.0732
-2 -9 18 0.0134
0 1 -16 0.0515
0 -1 16 0.0206
0 -16 0 0.0130
2 2 14 0.0393
1 7 10 0.0412
0 -14 15 0.0103
0 13 5 0.0493
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
Cu1 Au1 Au1 133.143(14) . 2_666 ?
P1 Au1 Au1 84.21(3) . 2_666 ?
P1 Au1 Cu1 88.44(3) . . ?
P2 Au1 Au1 93.76(3) 2_666 2_666 ?
P2 Au1 Cu1 104.10(3) 2_666 . ?
P2 Au1 P1 164.21(4) 2_666 . ?
Cl2 Cu1 Au1 95.16(4) . . ?
Cl1 Cu1 Au1 89.61(4) . . ?
Cl1 Cu1 Cl2 174.64(6) . . ?
C7 P1 Au1 109.29(15) . . ?
C7 P1 C25 106.2(2) . . ?
C7 P1 C1 104.98(19) . . ?
C25 P1 Au1 112.44(14) . . ?
C1 P1 Au1 118.51(15) . . ?
C1 P1 C25 104.51(19) . . ?
C25 P2 Au1 110.89(14) . 2_666 ?
C19 P2 Au1 120.23(14) . 2_666 ?
C19 P2 C25 105.48(19) . . ?
C13 P2 Au1 109.13(14) . 2_666 ?
C13 P2 C25 104.09(18) . . ?
C13 P2 C19 105.8(2) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C7 120.5(4) . . ?
C12 C7 P1 120.5(3) . . ?
C12 C7 C8 119.4(4) . . ?
C8 C7 P1 120.0(3) . . ?
P1 C25 P2 112.5(2) . . ?
P1 C25 H25A 109.1 . . ?
P1 C25 H25B 109.1 . . ?
P2 C25 H25A 109.1 . . ?
P2 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
C20 C19 P2 120.7(3) . . ?
C20 C19 C24 119.2(4) . . ?
C24 C19 P2 120.1(3) . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.8(4) . . ?
C21 C20 H20 120.1 . . ?
C2 C1 P1 121.9(3) . . ?
C2 C1 C6 120.0(4) . . ?
C6 C1 P1 118.1(3) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C15 C14 C13 119.7(4) . . ?
C14 C13 P2 118.2(3) . . ?
C18 C13 P2 122.6(3) . . ?
C18 C13 C14 119.2(4) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.1(5) . . ?
C10 C11 H11 119.9 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.5(4) . . ?
C16 C15 H15 119.7 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.5(4) . . ?
C22 C21 H21 119.7 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.5(4) . . ?
C9 C8 H8 120.3 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.1(4) . . ?
C3 C2 H2 120.0 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.7(4) . . ?
C17 C16 H16 120.1 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.7(4) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 C1 119.3(4) . . ?
C5 C6 H6 120.4 . . ?
C13 C18 H18 119.8 . . ?
C17 C18 C13 120.5(4) . . ?
C17 C18 H18 119.8 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
C19 C24 H24 119.6 . . ?
C23 C24 C19 120.7(4) . . ?
C23 C24 H24 119.6 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.3(5) . . ?
C23 C22 H22 119.9 . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.7(4) . . ?
C3 C4 H4 120.1 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 119.9(4) . . ?
C9 C10 H10 120.0 . . ?
C8 C9 C10 120.5(4) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C24 C23 C22 119.4(5) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3 119.9 . . ?
Cl4 C26 Cl3 111.7(3) . . ?
Cl4 C26 H26A 109.3 . . ?
Cl4 C26 H26B 109.3 . . ?
Cl3 C26 H26A 109.3 . . ?
Cl3 C26 H26B 109.3 . . ?
H26A C26 H26B 107.9 . . ?
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 3.0656(4) 2_666 ?
Au1 Cu1 2.7706(6) . ?
Au1 P1 2.3247(11) . ?
Au1 P2 2.3161(11) 2_666 ?
Cu1 Cl2 2.1172(12) . ?
Cu1 Cl1 2.1172(12) . ?
P1 C7 1.815(4) . ?
P1 C25 1.833(4) . ?
P1 C1 1.818(4) . ?
P2 C25 1.834(4) . ?
P2 C19 1.820(5) . ?
P2 C13 1.810(4) . ?
Cl4 C26 1.752(6) . ?
Cl3 C26 1.773(7) . ?
C12 H12 0.9500 . ?
C12 C7 1.388(6) . ?
C12 C11 1.386(6) . ?
C7 C8 1.402(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C19 C20 1.388(6) . ?
C19 C24 1.394(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(7) . ?
C1 C2 1.392(6) . ?
C1 C6 1.396(6) . ?
C14 H14 0.9500 . ?
C14 C13 1.410(5) . ?
C14 C15 1.391(6) . ?
C13 C18 1.393(6) . ?
C11 H11 0.9500 . ?
C11 C10 1.378(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.369(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.395(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(6) . ?
C5 C4 1.389(7) . ?
C6 H6 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.377(6) . ?
C17 H17 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.382(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(7) . ?
C4 H4 0.9500 . ?
C4 C3 1.386(7) . ?
C10 H10 0.9500 . ?
C10 C9 1.388(7) . ?
C9 H9 0.9500 . ?
C23 H23 0.9500 . ?
C3 H3 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 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 C7 C12 -12.1(4) . . . . ?
Au1 P1 C7 C8 169.7(3) . . . . ?
Au1 P1 C25 P2 61.2(2) . . . . ?
Au1 P1 C1 C2 108.8(4) . . . . ?
Au1 P1 C1 C6 -72.7(4) . . . . ?
Au1 P2 C25 P1 -41.6(2) 2_666 . . . ?
Au1 P2 C19 C20 3.1(4) 2_666 . . . ?
Au1 P2 C19 C24 -175.8(3) 2_666 . . . ?
Au1 P2 C13 C14 28.3(4) 2_666 . . . ?
Au1 P2 C13 C18 -152.2(4) 2_666 . . . ?
P1 C7 C8 C9 177.9(4) . . . . ?
P1 C1 C2 C3 177.7(4) . . . . ?
P1 C1 C6 C5 -177.7(4) . . . . ?
P2 C19 C20 C21 -177.5(3) . . . . ?
P2 C19 C24 C23 178.0(4) . . . . ?
P2 C13 C18 C17 -178.8(4) . . . . ?
C12 C7 C8 C9 -0.3(7) . . . . ?
C12 C11 C10 C9 0.0(8) . . . . ?
C7 P1 C25 P2 -58.3(3) . . . . ?
C7 P1 C1 C2 -128.9(4) . . . . ?
C7 P1 C1 C6 49.6(4) . . . . ?
C7 C12 C11 C10 -0.8(7) . . . . ?
C7 C8 C9 C10 -0.5(8) . . . . ?
C25 P1 C7 C12 109.4(4) . . . . ?
C25 P1 C7 C8 -68.8(4) . . . . ?
C25 P1 C1 C2 -17.3(4) . . . . ?
C25 P1 C1 C6 161.2(4) . . . . ?
C25 P2 C19 C20 -123.0(4) . . . . ?
C25 P2 C19 C24 58.1(4) . . . . ?
C25 P2 C13 C14 146.8(4) . . . . ?
C25 P2 C13 C18 -33.7(4) . . . . ?
C19 P2 C25 P1 90.1(3) . . . . ?
C19 P2 C13 C14 -102.3(4) . . . . ?
C19 P2 C13 C18 77.2(4) . . . . ?
C19 C20 C21 C22 -1.1(7) . . . . ?
C19 C24 C23 C22 0.2(7) . . . . ?
C20 C19 C24 C23 -1.0(7) . . . . ?
C20 C21 C22 C23 0.3(7) . . . . ?
C1 P1 C7 C12 -140.2(4) . . . . ?
C1 P1 C7 C8 41.6(4) . . . . ?
C1 P1 C25 P2 -169.0(2) . . . . ?
C1 C2 C3 C4 0.3(7) . . . . ?
C14 C13 C18 C17 0.7(7) . . . . ?
C14 C15 C16 C17 0.9(7) . . . . ?
C13 P2 C25 P1 -158.8(2) . . . . ?
C13 P2 C19 C20 127.1(4) . . . . ?
C13 P2 C19 C24 -51.8(4) . . . . ?
C13 C14 C15 C16 -0.4(7) . . . . ?
C13 C18 C17 C16 -0.2(7) . . . . ?
C11 C12 C7 P1 -177.2(4) . . . . ?
C11 C12 C7 C8 1.0(7) . . . . ?
C11 C10 C9 C8 0.7(8) . . . . ?
C15 C14 C13 P2 179.2(4) . . . . ?
C15 C14 C13 C18 -0.3(7) . . . . ?
C15 C16 C17 C18 -0.5(7) . . . . ?
C21 C22 C23 C24 0.2(8) . . . . ?
C2 C1 C6 C5 0.8(7) . . . . ?
C5 C4 C3 C2 0.1(7) . . . . ?
C6 C1 C2 C3 -0.8(7) . . . . ?
C6 C5 C4 C3 -0.1(7) . . . . ?
C24 C19 C20 C21 1.4(7) . . . . ?
C4 C5 C6 C1 -0.4(7) . . . . ?
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 2.0000 -1.0000 0.0032 0.1113 0.0207
-13.2101 4.1607 0.6636 -0.0000 -0.0576 0.9983
13.3276 -1.3866 -2.1504 0.0000 0.2149 -0.9766
-0.0361 9.0698 -17.2482 -0.7560 0.5493 0.3560
-1.6248 -8.7623 17.9213 0.7849 -0.5702 -0.2425
0.1340 0.7339 -15.9877 -0.9435 0.0992 0.3162
-0.1340 -0.7339 15.9877 0.9435 -0.0992 -0.3162
-0.0804 -16.0245 0.2069 -0.5000 -0.8660 0.0000
1.8010 1.9501 13.5265 0.9054 0.0952 -0.4138
1.4310 7.2681 10.1659 0.8667 0.3859 -0.3162
0.0206 -14.2431 15.3279 0.4743 -0.8216 -0.3162
0.2844 12.5568 5.4813 0.7366 0.6633 -0.1322
