#------------------------------------------------------------------------------
#$Date: 2021-08-24 02:00:03 +0300 (Tue, 24 Aug 2021) $
#$Revision: 268175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/81/7708103.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_7708103
loop_
_publ_author_name
'Deak, Andrea'
'Jobbágy, Csaba'
'Demeter, Attila'
'Čelko, Ladislav'
'Cihlář, Jaroslav'
'Szabó, Pál Tamás'
'Abranyi-Balogh, Peter'
'Crawford, Deborah E.'
'Virieux, David'
'Colacino, Evelina'
_publ_section_title
;
 Mechanochemical synthesis of mononuclear gold(I) halide complexes of
 diphosphine ligands with tuneable luminescent properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT01751A
_journal_year                    2021
_chemical_formula_moiety         'C39 H32 Au I O P2, 0.437(C2 H4 Cl4)'
_chemical_formula_sum            'C39.88 H33.75 Au Cl1.75 I O P2'
_chemical_formula_weight         976.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-05-27 deposited with the CCDC.	2021-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.481(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.6584(2)
_cell_length_b                   18.3753(4)
_cell_length_c                   12.2711(3)
_cell_measurement_reflns_used    110244
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      28.73
_cell_measurement_theta_min      3.33
_cell_volume                     1840.57(8)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'Mercury (Macrae, 2020), PLATON (Spek, 2014)'
_computing_publication_material  'WinGX (Farrugia, 2014), PLATON (Spek, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SIR2014 (Altomare et al., 2015)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'R Axis Rapid CrystalClear (Rigaku/MSC, 2005)'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0977
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            124016
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.699
_diffrn_reflns_theta_min         3.339
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.080
_exptl_absorpt_correction_T_max  0.1318
_exptl_absorpt_correction_T_min  0.0238
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_description       chunk
_exptl_crystal_F_000             946
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.300
_refine_diff_density_max         2.703
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4895
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0367P)²+7.3809P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0837
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4816
_reflns_number_total             4895
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01751a3.cif
_cod_data_source_block           2B
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Numerical' was
changed to 'numerical' 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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7708103
_shelx_shelxl_version_number     2016/6
_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_min   0.151
_shelx_estimated_absorpt_t_max   0.311
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.83566(2) 0.250000 0.24245(2) 0.01934(7) Uani 1 2 d S T P A .
I1 I 1.07425(5) 0.250000 0.44961(3) 0.03304(10) Uani 1 2 d S T P . .
P1 P 0.71557(12) 0.14162(6) 0.15376(10) 0.0273(2) Uani 1 1 d . . . . .
O1 O 0.6490(5) 0.250000 -0.0306(3) 0.0280(8) Uani 1 2 d S T P . .
C1 C 0.7298(5) 0.1278(3) 0.0106(4) 0.0332(9) Uani 1 1 d . . . . .
C2 C 0.7803(6) 0.0616(3) -0.0238(5) 0.0497(14) Uani 1 1 d . . . . .
H2 H 0.798099 0.020177 0.025272 0.060 Uiso 1 1 calc R U . . .
C3 C 0.8040(6) 0.0570(5) -0.1303(6) 0.071(2) Uani 1 1 d . . . . .
H3 H 0.839706 0.012466 -0.153133 0.086 Uiso 1 1 calc R U . . .
C4 C 0.7767(7) 0.1157(5) -0.2025(5) 0.073(2) Uani 1 1 d . . . . .
H4 H 0.792372 0.110799 -0.275170 0.088 Uiso 1 1 calc R U . . .
C5 C 0.7261(6) 0.1831(4) -0.1725(4) 0.0531(16) Uani 1 1 d . . . . .
C6 C 0.7028(5) 0.1860(3) -0.0654(4) 0.0357(10) Uani 1 1 d . . . . .
C7 C 0.6846(9) 0.250000 -0.2498(6) 0.062(3) Uani 1 2 d S T P . .
C8 C 0.4978(10) 0.250000 -0.3156(7) 0.063(2) Uani 1 2 d S T P . .
H8A H 0.439863 0.265044 -0.262994 0.094 Uiso 0.5 1 d . U P . .
H8B H 0.462793 0.200927 -0.344530 0.094 Uiso 0.5 1 d . U P . .
H8C H 0.472930 0.284029 -0.380576 0.094 Uiso 0.5 1 d . U P . .
C9 C 0.7747(15) 0.250000 -0.3383(8) 0.111(6) Uani 1 2 d S T P . .
H9A H 0.732401 0.289441 -0.394028 0.167 Uiso 0.5 1 d . U P . .
H9B H 0.757339 0.203269 -0.379087 0.167 Uiso 0.5 1 d . U P . .
H9C H 0.892263 0.257290 -0.298255 0.167 Uiso 0.5 1 d . U P . .
C1A C 0.7816(6) 0.0556(2) 0.2270(5) 0.0391(11) Uani 1 1 d . . . . .
C2A C 0.9407(7) 0.0503(2) 0.3029(4) 0.0405(11) Uani 1 1 d . . . . .
H2A H 1.011922 0.091080 0.314684 0.049 Uiso 1 1 calc R U . . .
C3A C 0.9969(11) -0.0146(3) 0.3623(5) 0.066(2) Uani 1 1 d . . . . .
H3A H 1.106442 -0.018087 0.413768 0.080 Uiso 1 1 calc R U . . .
C4A C 0.8935(15) -0.0737(3) 0.3461(10) 0.108(4) Uani 1 1 d . . . . .
H4A H 0.932626 -0.118518 0.383636 0.130 Uiso 1 1 calc R U . . .
C5A C 0.7422(15) -0.0676(3) 0.2792(10) 0.108(4) Uani 1 1 d . . . . .
H5A H 0.670045 -0.107271 0.274640 0.130 Uiso 1 1 calc R U . . .
C6A C 0.6794(9) -0.0041(3) 0.2123(9) 0.085(3) Uani 1 1 d . . . . .
H6A H 0.570563 -0.002902 0.159291 0.102 Uiso 1 1 calc R U . . .
C1BX C 0.5078(15) 0.1383(7) 0.1535(11) 0.025(2) Uani 0.505(13) 1 d . . P A 1
C2BX C 0.3799(16) 0.1397(7) 0.0490(13) 0.033(3) Uani 0.505(13) 1 d . . P A 1
H2BX H 0.402718 0.138496 -0.021489 0.040 Uiso 0.505(13) 1 calc R U P A 1
C3BX C 0.2179(13) 0.1427(6) 0.0470(12) 0.039(2) Uani 0.505(13) 1 d . . P A 1
H3BX H 0.131142 0.143498 -0.024997 0.047 Uiso 0.505(13) 1 calc R U P A 1
C4BX C 0.1836(12) 0.1446(6) 0.1466(11) 0.039(3) Uani 0.505(13) 1 d . . P A 1
H4BX H 0.072839 0.145968 0.144223 0.047 Uiso 0.505(13) 1 calc R U P A 1
C5BX C 0.3098(12) 0.1446(6) 0.2529(10) 0.041(3) Uani 0.505(13) 1 d . . P A 1
H5BX H 0.284949 0.146309 0.322662 0.050 Uiso 0.505(13) 1 calc R U P A 1
C6BX C 0.4722(10) 0.1420(5) 0.2567(9) 0.031(2) Uani 0.505(13) 1 d . . P A 1
H6BX H 0.558558 0.142755 0.328961 0.037 Uiso 0.505(13) 1 calc R U P A 1
C1BY C 0.4878(13) 0.1512(6) 0.1099(12) 0.021(2) Uani 0.495(13) 1 d . . P A 2
C2BY C 0.3792(13) 0.1374(6) 0.0004(12) 0.028(2) Uani 0.495(13) 1 d . . P A 2
H2BY H 0.419174 0.122990 -0.059601 0.034 Uiso 0.495(13) 1 calc R U P A 2
C3BY C 0.2111(12) 0.1446(5) -0.0221(14) 0.042(3) Uani 0.495(13) 1 d . . P A 2
H3BY H 0.136602 0.137030 -0.098048 0.050 Uiso 0.495(13) 1 calc R U P A 2
C4BY C 0.1539(13) 0.1628(6) 0.0661(13) 0.043(3) Uani 0.495(13) 1 d . . P A 2
H4BY H 0.039250 0.166838 0.051042 0.051 Uiso 0.495(13) 1 calc R U P A 2
C5BY C 0.2596(13) 0.1750(6) 0.1748(11) 0.040(3) Uani 0.495(13) 1 d . . P A 2
H5BY H 0.218446 0.186791 0.235375 0.048 Uiso 0.495(13) 1 calc R U P A 2
C6BY C 0.4309(11) 0.1700(5) 0.1978(9) 0.031(2) Uani 0.495(13) 1 d . . P A 2
H6BY H 0.505338 0.179657 0.273049 0.037 Uiso 0.495(13) 1 calc R U P A 2
C10 C 0.5213(18) 0.0361(8) 0.4148(12) 0.054(3) Uani 0.437(5) 1 d . . P . .
H10A H 0.627939 0.053274 0.411415 0.065 Uiso 0.437(5) 1 calc R U P . .
H10B H 0.449230 0.025876 0.334767 0.065 Uiso 0.437(5) 1 calc R U P . .
Cl1 Cl 0.4351(6) 0.1032(2) 0.4722(4) 0.0758(15) Uani 0.437(5) 1 d . . P . .
Cl2 Cl 0.5513(7) -0.0438(3) 0.4950(4) 0.0839(16) Uani 0.437(5) 1 d . . P . .
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'
I I -0.4742 1.8119 '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 P1 116.64(6) . 4_565 ?
P1 Au1 I1 121.46(3) . . ?
P1 Au1 I1 121.46(3) 4_565 . ?
C1BX P1 C1A 97.0(4) . . ?
C1BX P1 C1 112.6(4) . . ?
C1A P1 C1 104.2(2) . . ?
C1A P1 C1BY 110.6(4) . . ?
C1 P1 C1BY 98.0(4) . . ?
C1BX P1 Au1 108.6(4) . . ?
C1A P1 Au1 119.56(18) . . ?
C1 P1 Au1 113.88(15) . . ?
C1BY P1 Au1 108.4(3) . . ?
C6 O1 C6 116.5(5) . 4_565 ?
C6 C1 C2 117.8(5) . . ?
C6 C1 P1 119.4(3) . . ?
C2 C1 P1 122.6(4) . . ?
C3 C2 C1 119.5(6) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C4 C3 C2 121.0(5) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 121.9(5) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C6 C5 C4 115.9(6) . . ?
C6 C5 C7 118.5(5) . . ?
C4 C5 C7 125.4(5) . . ?
O1 C6 C1 116.6(4) . . ?
O1 C6 C5 119.5(5) . . ?
C1 C6 C5 123.9(5) . . ?
C5 C7 C5 107.9(6) . 4_565 ?
C5 C7 C9 111.8(4) . . ?
C5 C7 C9 111.8(4) 4_565 . ?
C5 C7 C8 108.3(4) . . ?
C5 C7 C8 108.3(4) 4_565 . ?
C9 C7 C8 108.7(7) . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.4 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.6 . . ?
C7 C8 H8A 109.4(6) . 4_565 ?
H8B C8 H8A 79.3 . 4_565 ?
H8C C8 H8A 134.0 . 4_565 ?
C7 C8 H8B 109.4(5) . 4_565 ?
H8A C8 H8B 79.3 . 4_565 ?
H8B C8 H8B 134.0 . 4_565 ?
H8A C8 H8B 109.5 4_565 4_565 ?
C7 C8 H8C 109.4(7) . 4_565 ?
H8A C8 H8C 134.0 . 4_565 ?
H8C C8 H8C 79.4 . 4_565 ?
H8A C8 H8C 109.5 4_565 4_565 ?
H8B C8 H8C 109.6 4_565 4_565 ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.4 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.4 . . ?
C7 C9 H9A 109.5(7) . 4_565 ?
H9A C9 H9A 95.5 . 4_565 ?
H9C C9 H9A 122.4 . 4_565 ?
C7 C9 H9B 109.5(6) . 4_565 ?
H9B C9 H9B 122.5 . 4_565 ?
H9C C9 H9B 95.4 . 4_565 ?
H9A C9 H9B 109.5 4_565 4_565 ?
C7 C9 H9C 109.4(8) . 4_565 ?
H9A C9 H9C 122.4 . 4_565 ?
H9B C9 H9C 95.4 . 4_565 ?
H9A C9 H9C 109.5 4_565 4_565 ?
H9B C9 H9C 109.5 4_565 4_565 ?
C6A C1A C2A 118.8(6) . . ?
C6A C1A P1 123.0(5) . . ?
C2A C1A P1 118.2(3) . . ?
C1A C2A C3A 120.3(6) . . ?
C1A C2A H2A 119.8 . . ?
C3A C2A H2A 119.8 . . ?
C4A C3A C2A 120.0(8) . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C5A C4A C3A 119.6(7) . . ?
C5A C4A H4A 120.2 . . ?
C3A C4A H4A 120.2 . . ?
C4A C5A C6A 123.1(8) . . ?
C4A C5A H5A 118.5 . . ?
C6A C5A H5A 118.5 . . ?
C1A C6A C5A 117.9(8) . . ?
C1A C6A H6A 121.0 . . ?
C5A C6A H6A 121.0 . . ?
C2BX C1BX C6BX 119.1(10) . . ?
C2BX C1BX P1 119.4(9) . . ?
C6BX C1BX P1 121.2(9) . . ?
C1BX C2BX C3BX 120.3(12) . . ?
C1BX C2BX H2BX 119.8 . . ?
C3BX C2BX H2BX 119.8 . . ?
C4BX C3BX C2BX 120.5(11) . . ?
C4BX C3BX H3BX 119.7 . . ?
C2BX C3BX H3BX 119.7 . . ?
C3BX C4BX C5BX 120.4(9) . . ?
C3BX C4BX H4BX 119.8 . . ?
C5BX C4BX H4BX 119.8 . . ?
C6BX C5BX C4BX 119.9(9) . . ?
C6BX C5BX H5BX 120.0 . . ?
C4BX C5BX H5BX 120.0 . . ?
C5BX C6BX C1BX 119.7(10) . . ?
C5BX C6BX H6BX 120.2 . . ?
C1BX C6BX H6BX 120.2 . . ?
C6BY C1BY C2BY 120.3(10) . . ?
C6BY C1BY P1 114.7(8) . . ?
C2BY C1BY P1 124.9(9) . . ?
C1BY C2BY C3BY 120.2(12) . . ?
C1BY C2BY H2BY 119.9 . . ?
C3BY C2BY H2BY 119.9 . . ?
C4BY C3BY C2BY 119.6(12) . . ?
C4BY C3BY H3BY 120.2 . . ?
C2BY C3BY H3BY 120.2 . . ?
C5BY C4BY C3BY 120.7(10) . . ?
C5BY C4BY H4BY 119.6 . . ?
C3BY C4BY H4BY 119.6 . . ?
C4BY C5BY C6BY 120.1(10) . . ?
C4BY C5BY H5BY 120.0 . . ?
C6BY C5BY H5BY 120.0 . . ?
C1BY C6BY C5BY 119.1(10) . . ?
C1BY C6BY H6BY 120.4 . . ?
C5BY C6BY H6BY 120.4 . . ?
Cl1 C10 Cl2 112.3(8) . . ?
Cl1 C10 H10A 109.1 . . ?
Cl2 C10 H10A 109.1 . . ?
Cl1 C10 H10B 109.1 . . ?
Cl2 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
Cl2 Cl1 C10 56.9(5) 3_656 . ?
Cl1 Cl2 C10 81.2(7) 3_656 3_656 ?
Cl1 Cl2 C10 166.8(7) 3_656 . ?
C10 Cl2 C10 109.2(7) 3_656 . ?
Cl1 Cl2 Cl2 142.1(5) 3_656 3_656 ?
C10 Cl2 Cl2 61.8(6) 3_656 3_656 ?
C10 Cl2 Cl2 47.4(5) . 3_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 2.3403(10) . ?
Au1 P1 2.3403(10) 4_565 ?
Au1 I1 2.6883(4) . ?
P1 C1BX 1.799(12) . ?
P1 C1A 1.814(5) . ?
P1 C1 1.819(5) . ?
P1 C1BY 1.871(10) . ?
O1 C6 1.383(5) . ?
O1 C6 1.383(5) 4_565 ?
C1 C6 1.386(7) . ?
C1 C2 1.406(6) . ?
C2 C3 1.392(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.365(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.402(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(6) . ?
C5 C7 1.521(8) . ?
C7 C9 1.535(11) . ?
C7 C8 1.548(11) . ?
C8 H8A 0.9799 . ?
C8 H8B 0.9795 . ?
C8 H8C 0.9794 . ?
C8 H8A 0.980(9) 4_565 ?
C8 H8B 0.980(3) 4_565 ?
C8 H8C 0.979(6) 4_565 ?
C9 H9A 0.9795 . ?
C9 H9B 0.9797 . ?
C9 H9C 0.9806 . ?
C9 H9A 0.980(7) 4_565 ?
C9 H9B 0.980(5) 4_565 ?
C9 H9C 0.981(12) 4_565 ?
C1A C6A 1.384(7) . ?
C1A C2A 1.384(8) . ?
C2A C3A 1.399(7) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.378(12) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.298(17) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.425(11) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C1BX C2BX 1.387(16) . ?
C1BX C6BX 1.401(14) . ?
C2BX C3BX 1.395(17) . ?
C2BX H2BX 0.9500 . ?
C3BX C4BX 1.352(17) . ?
C3BX H3BX 0.9500 . ?
C4BX C5BX 1.394(16) . ?
C4BX H4BX 0.9500 . ?
C5BX C6BX 1.393(11) . ?
C5BX H5BX 0.9500 . ?
C6BX H6BX 0.9500 . ?
C1BY C6BY 1.371(15) . ?
C1BY C2BY 1.383(15) . ?
C2BY C3BY 1.394(15) . ?
C2BY H2BY 0.9500 . ?
C3BY C4BY 1.373(19) . ?
C3BY H3BY 0.9500 . ?
C4BY C5BY 1.362(18) . ?
C4BY H4BY 0.9500 . ?
C5BY C6BY 1.418(13) . ?
C5BY H5BY 0.9500 . ?
C6BY H6BY 0.9500 . ?
C10 Cl1 1.711(16) . ?
C10 Cl2 1.738(15) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
Cl1 Cl2 1.156(6) 3_656 ?
Cl2 Cl2 1.862(11) 3_656 ?
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
C1BX P1 C1 C6 82.3(5) . . . . ?
C1A P1 C1 C6 -173.8(3) . . . . ?
C1BY P1 C1 C6 72.4(5) . . . . ?
Au1 P1 C1 C6 -41.8(4) . . . . ?
C1BX P1 C1 C2 -103.0(5) . . . . ?
C1A P1 C1 C2 0.9(4) . . . . ?
C1BY P1 C1 C2 -112.8(5) . . . . ?
Au1 P1 C1 C2 132.9(3) . . . . ?
C6 C1 C2 C3 1.2(7) . . . . ?
P1 C1 C2 C3 -173.7(4) . . . . ?
C1 C2 C3 C4 -0.9(8) . . . . ?
C2 C3 C4 C5 0.9(9) . . . . ?
C3 C4 C5 C6 -1.1(8) . . . . ?
C3 C4 C5 C7 -176.7(6) . . . . ?
C6 O1 C6 C1 146.1(3) 4_565 . . . ?
C6 O1 C6 C5 -34.0(7) 4_565 . . . ?
C2 C1 C6 O1 178.3(4) . . . . ?
P1 C1 C6 O1 -6.7(5) . . . . ?
C2 C1 C6 C5 -1.5(7) . . . . ?
P1 C1 C6 C5 173.5(4) . . . . ?
C4 C5 C6 O1 -178.4(4) . . . . ?
C7 C5 C6 O1 -2.5(7) . . . . ?
C4 C5 C6 C1 1.4(7) . . . . ?
C7 C5 C6 C1 177.3(5) . . . . ?
C6 C5 C7 C5 34.8(8) . . . 4_565 ?
C4 C5 C7 C5 -149.7(4) . . . 4_565 ?
C6 C5 C7 C9 158.1(6) . . . . ?
C4 C5 C7 C9 -26.4(9) . . . . ?
C6 C5 C7 C8 -82.2(6) . . . . ?
C4 C5 C7 C8 93.3(7) . . . . ?
C1BX P1 C1A C6A 34.1(7) . . . . ?
C1 P1 C1A C6A -81.3(5) . . . . ?
C1BY P1 C1A C6A 23.1(7) . . . . ?
Au1 P1 C1A C6A 150.1(5) . . . . ?
C1BX P1 C1A C2A -144.4(5) . . . . ?
C1 P1 C1A C2A 100.2(4) . . . . ?
C1BY P1 C1A C2A -155.4(5) . . . . ?
Au1 P1 C1A C2A -28.4(4) . . . . ?
C6A C1A C2A C3A 0.8(7) . . . . ?
P1 C1A C2A C3A 179.4(4) . . . . ?
C1A C2A C3A C4A -0.5(8) . . . . ?
C2A C3A C4A C5A -2.8(11) . . . . ?
C3A C4A C5A C6A 5.8(13) . . . . ?
C2A C1A C6A C5A 1.9(9) . . . . ?
P1 C1A C6A C5A -176.6(5) . . . . ?
C4A C5A C6A C1A -5.4(12) . . . . ?
C1A P1 C1BX C2BX -120.3(10) . . . . ?
C1 P1 C1BX C2BX -11.8(11) . . . . ?
Au1 P1 C1BX C2BX 115.3(9) . . . . ?
C1A P1 C1BX C6BX 66.4(9) . . . . ?
C1 P1 C1BX C6BX 174.9(8) . . . . ?
Au1 P1 C1BX C6BX -58.1(10) . . . . ?
C6BX C1BX C2BX C3BX -1.7(18) . . . . ?
P1 C1BX C2BX C3BX -175.1(9) . . . . ?
C1BX C2BX C3BX C4BX 0.2(18) . . . . ?
C2BX C3BX C4BX C5BX 0.9(18) . . . . ?
C3BX C4BX C5BX C6BX -0.5(17) . . . . ?
C4BX C5BX C6BX C1BX -1.0(16) . . . . ?
C2BX C1BX C6BX C5BX 2.1(16) . . . . ?
P1 C1BX C6BX C5BX 175.4(8) . . . . ?
C1A P1 C1BY C6BY 77.7(8) . . . . ?
C1 P1 C1BY C6BY -173.7(8) . . . . ?
Au1 P1 C1BY C6BY -55.2(9) . . . . ?
C1A P1 C1BY C2BY -99.0(10) . . . . ?
C1 P1 C1BY C2BY 9.5(11) . . . . ?
Au1 P1 C1BY C2BY 128.1(9) . . . . ?
C6BY C1BY C2BY C3BY 1.8(17) . . . . ?
P1 C1BY C2BY C3BY 178.4(9) . . . . ?
C1BY C2BY C3BY C4BY -2.5(16) . . . . ?
C2BY C3BY C4BY C5BY 1.1(16) . . . . ?
C3BY C4BY C5BY C6BY 0.9(16) . . . . ?
C2BY C1BY C6BY C5BY 0.2(16) . . . . ?
P1 C1BY C6BY C5BY -176.7(8) . . . . ?
C4BY C5BY C6BY C1BY -1.5(15) . . . . ?
Cl2 C10 Cl1 Cl2 -8.7(7) . . . 3_656 ?
Cl1 C10 Cl2 Cl1 146(3) . . . 3_656 ?
Cl1 C10 Cl2 C10 6.1(5) . . . 3_656 ?
Cl1 C10 Cl2 Cl2 6.1(5) . . . 3_656 ?
